# --------------------------------------------------- # ener_lib.cif 4-APR-95/31-MAY-00 # --------------------------------------------------- # data_energy # # --------------------------------------------------- # _dictionary_name ciflibdic # _dictionary_version 2.0 # --------------------------------------------------- # ----------- Description of atom's type -------- #HEADER C Carbon PI #ATOMTYPE CSP = with triple bond #HEADER C Carbon SP2 #ATOMTYPE C = without hydrogen ( carbonyl C ) #ATOMTYPE C1 = connected to 1 hydrogen #ATOMTYPE C2 = connected to 2 hydrogens #ATOMTYPE CR1 = between two pyrrole units #ATOMTYPE CR1H = CR1 connected to 1 hydrogen ( CHA of HEME ) #ATOMTYPE CR15 = connected to 1 hydrogen in 5 atoms ring ( CE1 of HIS) #ATOMTYPE CR16 = connected to 1 hydrogen in 6 atoms ring ( CE1 of PHE) #ATOMTYPE CR6 = without hydrogen in 6 atoms ring #ATOMTYPE CR5 = without hydrogen in 5 atoms ring #ATOMTYPE CR56 = between two atoms in 5-6 rings ( CD2 CE2 of TRP ) #ATOMTYPE CR55 = between two atoms in 5-5 rings #ATOMTYPE CR66 = between two atoms in 6-6 rings #HEADER C Carbon SP3 #ATOMTYPE CH1 = connected to 1 hydrogen ( CA of most amono acids ) #ATOMTYPE CH2 = connected to 2 hydrogens ( CB of most amono acids) #ATOMTYPE CH3 = connected to 3 hydrogens ( CD1 CD2 of LEUCINE) #ATOMTYPE CT = without hydrogen #HEADER H Hydrogen #ATOMTYPE HCH = hydrogen of aliphatic group #ATOMTYPE HCR = hydrogen of aromatic group #ATOMTYPE HNC1 = hydrogen connected to NC1 #ATOMTYPE HNC2 = hydrogen connected to NC2 #ATOMTYPE HNC3 = hydrogen connected to NC3 #ATOMTYPE HNH1 = hydrogen connected to NH1 #ATOMTYPE HNH2 = hydrogen connected to NH2 #ATOMTYPE HNR5 = hydrogen connected to NR15 #ATOMTYPE HNR6 = hydrogen connected to NR16 #ATOMTYPE HOH1 = hydrogen connected to OH1 #ATOMTYPE HOH2 = hydrogen of water #ATOMTYPE HSH1 = hydrogen of sulphur #HEADER N Nitrogen PI #ATOMTYPE NS = without hydrogen ( triple bond ) #ATOMTYPE NS1 = connected to 1 hydrogen #HEADER N Nitrogen SP2 #ATOMTYPE N = without hydrogen ( N of PRO ) #ATOMTYPE NC1 = connected to 1 hyd. in a charged group ( NE of ARG ) #ATOMTYPE NC2 = connected to 2 hyd. in a charged group ( NH2 of ARG ) #ATOMTYPE NH1 = connected to 1 hydrogen ( N of main chain ) #ATOMTYPE NH2 = connected to 2 hydrogen ( NE2 of GLU ) #ATOMTYPE NPA = without hydrogen ( NA and NC of HEME ) #ATOMTYPE NPB = without hydrogen ( NB and ND of HEME ) #ATOMTYPE NRD5 = without hydrogen but with electronic doublet in 5 atoms ring #ATOMTYPE NRD6 = without hydrogen but with electronic doublet in 6 atoms ring #ATOMTYPE NR15 = connected to 1 hyd. in 5 atoms ring ( ND1 of HIS ) #ATOMTYPE NR16 = connected to 1 hyd. in 6 atoms ring #ATOMTYPE NR5 = connected to 3 atoms in 5 atoms ring ( N9 of ADE ) #ATOMTYPE NR6 = connected to 3 atoms in 6 atoms ring ( N1 of CYT ) #HEADER N Nitrogen SP3 #ATOMTYPE NT = without hydrogen #ATOMTYPE NT1 = connected to 1 hydrogen #ATOMTYPE NT2 = connected to 2 hydrogens #ATOMTYPE NT3 = connected to 3 hydrogens #HEADER O Oxygen SP2 #ATOMTYPE O = without NET charge ( O of main chain ) #ATOMTYPE OC = with a NET charge ( OE1 OE2 of GLU ) #ATOMTYPE OP = with a NET charge connected to P (O1P of phosphate group ) #ATOMTYPE OS = with a NET charge connected to S ( O1 of sulphate group ) #ATOMTYPE OB = with a NET charge connected to B #HEADER O Oxygen SP3 #ATOMTYPE O2 = connected to 2 atoms ( O4' of ribose ) #ATOMTYPE OC2 = with a NET charge connected to 2 ATOMS ( O3' of ribose ) #ATOMTYPE OH1 = oxygen of alcohol groups ( OG1 of THR ) #ATOMTYPE OH2 = oxygen of water #ATOMTYPE OHA = oxygen of water in MO6 #ATOMTYPE OHB = oxygen of water in MO6 #ATOMTYPE OHC = oxygen of water in MO6 #HEADER S Sulphur #ATOMTYPE S = sulphur without hydrogen #ATOMTYPE SH1 = sulphur with a hydrogen ( SG of CYS ) #HEADER Fe #ATOMTYPE FE = iron #HEADER P #ATOMTYPE P = phosphorus #HEADER Zn #ATOMTYPE ZN = zinc #END # --------------------------------------------------- # # --- ATOM --- # loop_ _lib_atom.type _lib_atom.weight _lib_atom.hb_type _lib_atom.vdw_radius _lib_atom.vdwh_radius _lib_atom.ion_radius _lib_atom.element _lib_atom.valency # # _type atomic chemical type # _weight atomic weight # _hb_type donnor/acceptor's type: # N=neither # D=donnor # A=acceptor # B=both # H=hydrogen candidate to hydrogen bonding # _vdw_radius Van-Der-Waals radius # _vdwh_radius Van-Der-Waals radius for atom+H # Ionic radii for most of the atoms without hydrogens are # http://www.webelements.com/webelements/elements/text/radii/N.html # # or # Chemstry of the elements by Greenwood and Earnshaw # VDW radii of carbon atoms with hydrogen have been taken from paper # Li and Nussinov, Proteins, 32 111-127 (1998) # CSP 12.01150 N 1.700 1.700 . C 4 C 12.01150 N 1.700 1.750 . C 4 C1 12.01150 N 1.700 1.820 . C 4 C2 12.01150 N 1.700 1.800 . C 4 CR1 12.01150 N 1.700 1.800 . C 4 CR2 12.01150 N 1.700 1.800 . C 4 CR1H 12.01150 N 1.700 1.800 . C 4 CR15 12.01150 N 1.700 1.740 . C 4 CR5 12.01150 N 1.700 1.740 . C 4 CR56 12.01150 N 1.700 1.740 . C 4 CR55 12.01150 N 1.700 1.740 . C 4 CR16 12.01150 N 1.700 1.820 . C 4 CR6 12.01150 N 1.700 1.740 . C 4 CR66 12.01150 N 1.700 1.740 . C 4 CH1 12.01150 N 1.700 1.950 . C 4 CH2 12.01150 N 1.700 1.920 . C 4 CH3 12.01150 N 1.700 1.940 . C 4 CT 12.01150 N 1.700 1.850 . C 4 # NS 14.00670 N 1.550 1.600 1.32 N 3 N 14.00670 N 1.550 1.600 1.32 N 3 NC1 14.00670 D 1.550 1.600 1.32 N 3 NH1 14.00670 D 1.550 1.600 1.32 N 3 NC2 14.00670 D 1.550 1.600 1.32 N 3 NH2 14.00670 D 1.550 1.600 1.32 N 3 NC3 14.00670 D 1.550 1.600 1.32 N 3 NT 14.00670 D 1.550 1.600 1.32 N 3 NT1 14.00670 D 1.550 1.600 1.32 N 3 NT2 14.00670 D 1.550 1.600 1.32 N 3 NT3 14.00670 D 1.550 1.600 1.32 N 3 NPA 14.00670 A 1.550 1.600 1.32 N 3 NPB 14.00670 A 1.550 1.600 1.32 N 3 NR5 14.00670 N 1.550 1.600 1.32 N 3 NR15 14.00670 D 1.550 1.600 1.32 N 3 NRD5 14.00670 A 1.550 1.600 1.32 N 3 NR56 14.00670 A 1.550 1.600 1.32 N 3 NR6 14.00670 N 1.550 1.600 1.32 N 3 NR66 14.00670 N 1.550 1.600 1.32 N 3 NR16 14.00670 D 1.550 1.600 1.32 N 3 NRD6 14.00670 A 1.550 1.600 1.32 N 3 # OS 15.99940 A 1.520 1.520 1.28 O 2 O 15.99940 A 1.520 1.520 1.28 O 2 O2 15.99940 A 1.520 1.520 1.28 O 2 OH1 15.99940 B 1.520 1.520 1.28 O 2 OH2 15.99940 B 1.520 1.520 1.28 O 2 OHA 15.99940 B 1.520 1.680 1.28 O 2 OHB 15.99940 B 1.520 1.680 1.28 O 2 OHC 15.99940 B 1.520 1.680 1.28 O 2 OC2 15.99940 A 1.520 1.520 1.28 O 2 OC 15.99940 A 1.520 1.520 1.28 O 2 OP 15.99940 A 1.520 1.520 1.28 O 2 OB 15.99940 A 1.520 1.520 1.28 O 2 # P 30.97380 N 1.800 1.88 0.59 P 5 PS 30.97380 N 1.800 1.90 0.59 P 5 S 32.06400 A 1.800 1.88 0.4 S 2 ST 32.06400 A 1.800 1.88 0.4 S 6 SH1 32.06400 B 1.800 1.950 0.4 S 2 # H 1.00800 N 1.200 . . H 1 HCH 1.00800 N 1.200 . . H 1 HCH1 1.00800 N 1.200 . . H 1 HCH2 1.00800 N 1.200 . . H 1 HCH3 1.00800 N 1.200 . . H 1 HCR1 1.00800 N 1.200 . . H 1 HC2 1.00800 N 1.200 . . H 1 HC1 1.00800 N 1.200 . . H 1 HC2 1.00800 N 1.200 . . H 1 HCR5 1.00800 N 1.200 . . H 1 HCR6 1.00800 N 1.200 . . H 1 HNC1 1.00800 H 1.200 . . H 1 HNC2 1.00800 H 1.200 . . H 1 HNH1 1.00800 H 1.200 . . H 1 HNH2 1.00800 H 1.200 . . H 1 HNR5 1.00800 H 1.200 . . H 1 HNR6 1.00800 H 1.200 . . H 1 HNT1 1.00800 H 1.200 . . H 1 HNT2 1.00800 H 1.200 . . H 1 HNT3 1.00800 H 1.200 . . H 1 HOH1 1.00800 H 1.200 . . H 1 HOH2 1.00800 H 1.200 . . H 1 HOHA 1.00800 H 1.200 . . H 1 HOHB 1.00800 H 1.200 . . H 1 HOHC 1.00800 H 1.200 . . H 1 HSH1 1.00800 H 1.200 . . H 1 # SI 28.0855 N 2.10 . 0.40 SI 4 GE 72.59 N 2.10 . 0.40 GE 1 SN 118.69 N 2.17 . 0.69 SN 1 PB 207.2 N 2.02 . 0.79 PB 1 # LI 6.941 N 1.82 . 0.73 LI 1 NA 22.990 N 2.27 . 1.13 NA 1 K 30.0983 N 2.75 . 1.51 K 1 RB 85.468 N 2.65 . 1.66 RB 1 CS 132.905 N 2.98 . 1.81 CS 1 FR 223.0 N . . 1.94 FR 1 # BE 9.0123 N 1.12 . 0.41 BE 1 MG 24.30500 N 1.73 . 0.71 MG 1 CA 40.08000 N 1.94 . 1.14 CA 1 SR 87.62 N 2.19 . 1.32 SR 1 BA 137.33 N 2.53 . 1.49 BA 1 RA 226.025 N 2.15 . 1.62 RA 1 # SC 44.9559 N 1.60 . 0.885 SC 1 Y 88.9059 N 1.80 . 1.04 Y 1 LA 138.9055 N 1.95 . 1.172 LA 1 CE 140.12 N 1.85 . 1.01 CE 1 PR 140.9077 N 1.85 . 0.99 PR 1 ND 144.24 N 1.85 . 1.123 ND 1 PM . N . . 1.11 PM 1 SM 150.36 N 1.85 . 1.098 SM 1 EU 151.96 N 1.85 . 1.087 EU 1 GD 157.25 N 1.80 . 1.078 GD 1 TB 158.9254 N 1.75 . 0.90 TB 1 DY 162.50 N 1.75 . 1.052 DY 1 HO 164.9304 N 1.75 . 1.041 HO 1 ER 167.26 N 1.75 . 1.03 ER 1 TM 168.9342 N 1.75 . 1.02 TM 1 YB 173.04 N 1.75 . 1.008 YB 1 LU 174.967 N 1.75 . 1.001 LU 1 # AC 227.028 N 1.95 . 1.26 AC 1 TH 232.0 N 1.80 . 1.08 TH 1 PA 231.0 N 1.80 . 0.92 PA 1 U 238.0 N 1.86 . 0.66 U 1 NP 237.0 N 1.75 . 0.85 NP 1 PU 239.0 N 1.75 . 0.85 PU 1 AM 241.0 N 1.75 . 0.99 AM 1 CM 244.0 N . . 0.99 CM 1 BK 249.0 N . . 0.97 BK 1 CF 252.0 N . . 0.961 CF 1 ES 253.0 N . . . ES 1 FM 257.0 N . . . FM 1 MD 256.0 N . . . MD 1 NO 255.0 N . . . NO 1 LR 256.0 N . . . LR 1 # TI 47.88 N 1.40 . 0.56 TI 1 ZR 91.22 N 1.55 . 0.73 ZR 1 HF 178.49 N 1.55 . 0.72 HF 1 RF . N . . . RF 1 # V 50.9415 N 1.35 . 0.68 V 1 NB 92.9064 N 1.45 . 0.62 NB 1 TA 180.9479 N 1.45 . 0.78 TA 1 DB . N . . . DB 1 # CR 51.996 N 1.40 . 0.53 CR 1 MO 95.94 N 1.45 . 0.55 MO 1 W 183.85 N 1.35 . 0.56 W 1 SG . N . . . SG 1 # MN 54.938 N 1.40 . 0.46 MN 1 TC 98.906 N 1.35 . 0.51 TC 1 RE 186.207 N 1.35 . 0.52 RE 1 BH . N . . . BH 1 # FE 55.847 N 1.40 . 0.68 FE 1 RU 101.07 N 1.30 . 0.52 RU 1 OS 190.2 N 1.30 . 0.53 OS 1 HS . N . . . HS 1 # CO 58.9332 N 1.35 . 0.54 CO 1 RH 102.9055 N 1.35 . 0.69 RH 1 IR 192.22 N 1.35 . 0.71 IR 1 MT . N . . . MT 1 # NI 58.69 N 1.63 . 0.63 NI 1 PD 106.42 N 1.63 . 0.78 PD 1 PT 195.08 N 1.75 . 0.71 PT 1 # CU 63.546 N 1.40 . 0.71 CU 1 AG 107.868 N 1.72 . 0.81 AG 1 AU 196.9665 N 1.66 . 0.71 AU 1 # ZN 65.38 N 1.39 . 0.74 ZN 1 CD 112.41 N 1.58 . 0.92 CD 1 HG 200.59 N 1.55 . 1.10 HG 1 # B 10.81 N 0.85 . 0.25 B 1 B3 10.81 N 0.85 . 0.25 B 3 B4 10.81 N 0.85 . 0.25 B 3 AL 26.98154 N 1.25 . 0.53 AL 1 GA 69.72 N 1.87 . 0.61 GA 1 IN 114.82 N 1.93 . 0.76 IN 1 TL 204.383 N 1.96 . 0.89 TL 1 # AS 74.9216 N 1.85 . 0.475 AS 1 SB 121.75 N 1.8 . 0.90 SB 1 BI 208.9804 N 1.8 . 0.90 BI 1 # SE 78.96 N 1.90 . 0.42 SE 1 TE 127.60 N 2.06 . 0.57 TE 1 PO 210.0 N 2.0 . 0.81 PO 1 # F 18.998 B 1.47 . 1.19 F 1 CL 35.453 A 1.75 . 1.67 CL 1 BR 79.904 N 1.85 . 0.73 BR 1 I 126.9045 N 1.98 . 0.56 I 1 AT 210.0 N 1.80 . 0.76 AT 1 # HE 4.0026 N 1.40 . . HE 1 NE 20.179 N 1.54 . 1.12 NE 1 AR 39.948 N 1.88 . 1.54 AR 1 KR 83.80 N 2.02 . 1.69 KR 1 XE 131.29 N 2.16 . 1.90 XE 1 RN 222.0 N 2.20 . 2.0 RN 1 DUM 16.0 N 0.6 0.6 0.6 O . . . . . . . . . # # --- LIST OF SYNONYMS --- # loop_ _lib_synonym.atom_type _lib_synonym.atom_alternative_type # NT3 NH3 # # --- BONDS --- # loop_ _lib_bond.atom_type_1 _lib_bond.atom_type_2 _lib_bond.type _lib_bond.const _lib_bond.length _lib_bond.value_esd # # _atom_type atomic chemical type # _const constant KBOND # _value equilibrium length of this bond BOND0 # BOND - actual bond length # # ENERGY = KBOND * ( BOND - BOND0 )**2 # # Values for bond distances and sigmas are from (where it is possible): # International tables for crystallography # Volume C, 1992, # Edited by AJC Wilson # Published for IUCr by Kluwer Academic Publishers, Dordrecht/Boston/London # For carbon-carbon etc # Section: Typical Interatomic distances: Organic compounds # Authors: FH Allen, O. Kennard, DG Wtson, L Brammer, AG Orpen and R Taylor # pages: 685-706 # # For metal radii and distances. # Section: Typical interatomic distances: Organometallic Compounds and # Coordination complexes of the d- and f-block metals # Authors: AG Orpen, L. Brammer, FH Allen, O Kennard, DG Wilson and R Tatlor # pages: 707-791 # C C single 420.0 1.550 0.025 C C double 420.0 1.330 0.020 C1 C single 420.000 1.475 0.020 C1 C double 420.000 1.340 0.020 C1 C1 single 420.000 1.460 0.015 C1 C1 double 420.000 1.330 0.014 C2 C double 420.000 1.320 0.030 C2 C1 double 420.000 1.320 0.030 C2 C2 double 420.000 1.320 0.030 C CR1 single 450.000 1.480 0.020 C1 CR1 single 450.000 1.480 0.020 C2 CR1 single 450.000 1.480 0.020 CR15 CR15 aromatic 450.000 1.380 0.020 CR5 C single 405.000 1.490 0.016 CR5 C1 single 405.000 1.483 0.015 CR5 C2 single 405.000 1.483 0.020 CR5 CR1 . 450.000 1.455 0.020 CR5 CR1H . 450.000 1.455 0.020 CR5 CR15 aromatic 450.000 1.387 0.020 CR55 CR15 aromatic 450.000 1.390 0.020 CR5 CR5 aromatic 450.000 1.390 0.020 CR5 CR5 single 450.000 1.490 0.015 CR55 CR5 aromatic 450.000 1.390 0.020 CR55 CR5 single . 1.490 0.020 CR56 CR5 aromatic 450.000 1.390 0.020 CR56 CR5 single 450.000 1.490 0.020 CR56 CR56 aromatic 450.000 1.390 0.020 CR56 CR56 single 450.000 1.490 0.020 CR16 CR56 aromatic 450.000 1.390 0.020 CR16 CR16 aromatic 450.000 1.390 0.020 CR6 C single 405.000 1.500 0.020 CR6 C1 single 405.000 1.480 0.020 CR6 C2 single 405.000 1.480 0.020 CR6 CR5 single 450.000 1.490 0.015 CR6 CR5 aromatic 450.000 1.390 0.015 CR6 CR56 aromatic 450.000 1.390 0.020 CR6 CR56 single 450.000 1.490 0.020 CR6 CR16 aromatic 450.000 1.390 0.020 CR6 CR6 aromatic 450.000 1.384 0.013 CR6 CR6 single 450.000 1.487 0.015 CR66 CR16 aromatic 450.000 1.390 0.015 CR66 CR6 aromatic 450.000 1.390 0.015 CR66 CR6 single 450.000 1.490 0.015 CR66 CR66 aromatic 450.000 1.390 0.015 CR66 CR66 single 450.000 1.490 0.015 CR15 . aromatic . 1.390 0.020 CR15 . single . 1.490 0.020 CR5 . aromatic . 1.390 0.020 CR5 . single . 1.490 0.020 CR55 . single . 1.490 0.020 CR55 . aromatic . 1.390 0.020 CR56 . single . 1.490 0.020 CR56 . aromatic . 1.390 0.020 CR16 . single . 1.490 0.020 CR16 . aromatic . 1.390 0.020 CR6 . single . 1.490 . CR6 . aromatic . 1.390 . CR66 . single . 1.490 . CR66 . aromatic . 1.390 . CR1 . single . 1.500 . CR1H . single . 1.500 . C . single . 1.500 . C . double . 1.330 . C1 . single . 1.480 . C1 . double . 1.330 . C2 . single . 1.480 . C2 . double . 1.330 . CH1 . single . 1.530 . CH1 C single 405.000 1.500 0.020 CH1 C1 single 405.000 1.510 0.020 CH1 C2 single 405.000 1.510 0.020 CH1 CR1 single 405.000 1.500 . CH1 CR5 single 405.000 1.480 0.020 CH1 CR6 single 405.000 1.480 0.020 CH1 CH1 single 200.000 1.524 0.020 CH1 CSP single 200.000 1.470 0.020 CH2 . single . 1.524 0.020 CH2 C single 405.000 1.510 0.020 CH2 C1 single 405.000 1.510 0.020 CH2 C2 single 405.000 1.510 0.020 CH2 CR1 single 405.000 1.500 0.020 CH2 CR15 single 405.000 1.500 . # ? impossible CH2 CR5 single 405.000 1.510 0.020 CH2 CR16 single 405.000 1.500 . # ? CH2 CR6 single 405.000 1.511 0.020 CH2 CH1 single 200.000 1.524 0.020 CH2 CH2 single 200.000 1.524 0.020 CH2 CSP single 200.00 1.470 0.020 CH3 . single . 1.524 0.020 CH3 CSP single 405.000 1.470 0.020 CH3 C single 405.000 1.500 0.020 CH3 C1 single 405.000 1.510 0.020 CH3 CR1 single 405.000 1.500 0.020 CH3 CR5 single 405.000 1.506 0.020 CH3 CR6 single 405.000 1.506 0.020 CH3 CH1 single 200.000 1.524 0.020 CH3 CH2 single 200.000 1.513 0.014 CH3 CH3 single 200.000 1.530 0.014 CSP . single . 1.377 0.020 CSP CSP single 200.000 1.377 0.012 CSP . triple . 1.180 0.020 CSP CSP triple 200.000 1.180 0.015 CT . single . 1.524 0.020 CT C single 200.000 1.507 0.020 CT C1 single 200.000 1.510 0.020 CT C2 single 200.000 1.520 0.020 CT CR5 single 200.000 1.500 0.020 CT CR6 single 405.000 1.500 0.020 CT CH1 single 200.000 1.524 0.020 CT CH2 single 200.000 1.524 0.020 CT CH3 single 200.000 1.524 0.020 CT CT single 200.000 1.524 0.020 CT CSP single 200.000 1.470 0.020 NS . triple . 1.170 . NS . single . 1.350 . # ? NS CSP triple . 1.158 . NS NS triple . 1.158 . # ? N . single . 1.400 . # ? N C double 471.000 1.330 . N C1 double 471.000 1.330 . N C2 double 471.000 1.330 . N CR6 single 422.000 1.400 . N CR6 aromatic 422.000 1.355 . N CH1 single 422.000 1.455 . N CH2 single 422.000 1.455 . N CH3 single 422.000 1.455 . N CT single 422.000 1.455 . NC1 . single . 1.400 . NC1 C single 471.000 1.339 . NC1 C1 single 471.000 1.327 . NC1 C2 single 471.000 1.327 . NC1 CH2 single 422.000 1.457 . NH1 . single . 1.400 . NH1 C single 471.000 1.330 . NH1 C1 single 471.000 1.330 . NH1 C2 single 471.000 1.330 . NH1 CR6 single 471.000 1.350 . NH1 CR5 single 422.000 1.350 . NH1 CH1 single 422.000 1.450 . NH1 CH2 single 422.000 1.450 . NH1 CH3 single 422.000 1.450 . NH1 CT single 422.000 1.450 . NC2 . single . 1.400 . NC2 C single 400.000 1.336 0.017 NC2 C1 single 400.000 1.336 0.017 NC2 C2 single 400.000 1.336 0.017 NC2 CR6 single 422.000 1.355 0.020 NC2 CH1 single 422.000 1.457 . NC2 CH2 single 422.000 1.457 . NC3 . single . 1.410 . NC3 CH1 single 422.000 1.470 . # ? NC3 CH2 single 422.000 1.470 . # ? NH2 . single . 1.400 . NH2 C single 471.000 1.332 0.020 NH2 C1 single 471.000 1.332 0.020 NH2 C2 single 471.000 1.332 0.020 NH2 CR5 single 422.000 1.355 0.020 NH2 CR6 single 471.000 1.355 0.020 NH2 CH1 single 422.000 1.450 0.020 NH2 CH2 single 422.000 1.450 0.020 NT3 . single . 1.420 . NT3 CR6 single 422.000 1.488 . NT3 CH1 single 422.000 1.488 0.020 NT3 CH2 single 422.000 1.488 0.020 NT3 CH3 single 422.000 1.488 0.020 NT3 CT single 422.000 1.488 0.020 NT3 C single 422.000 1.420 0.020 NT3 C1 single 422.000 1.420 0.020 NT3 C2 single 422.000 1.420 0.020 NT . single . 1.420 . NT C single 422.000 1.416 0.020 NT C1 single 422.000 1.416 0.020 NT C2 single 422.000 1.416 0.020 NT CH1 single 422.000 1.469 0.020 NT CH2 single 422.000 1.469 0.020 NT CH3 single 422.000 1.469 0.020 NPA . aromatic . 1.31 . NPA . single . 1.40 . NPA CR5 aromatic 471.000 1.336 0.014 NPA CH1 single 422.000 1.450 . # ? NPA CT single 422.000 1.450 . # ? NPB . aromatic . 1.310 . NPB . single . 1.400 . NPB CR5 aromatic 471.000 1.336 0.014 NPB CH1 single 422.000 1.450 . # ? NPB CT single 422.000 1.450 . # ? NR5 . aromatic . 1.304 . NR5 . single . 1.400 . # ? NR5 CR15 aromatic 440.000 1.337 0.020 NR5 CR5 aromatic 471.000 1.337 0.020 NR5 CR56 aromatic 436.000 1.337 0.020 NR5 CR16 aromatic 471.000 1.337 0.020 NR5 CR6 aromatic 471.000 1.337 0.020 NR5 CH1 single 337.000 1.485 0.020 NR5 CH3 single 337.000 1.485 0.020 NR5 CT single 337.000 1.485 0.020 NR15 . aromatic . 1.304 . NR15 . single . 1.400 . NR15 NR15 aromatic 422.000 1.304 . NR15 CR15 aromatic 471.000 1.350 . NR15 CR5 aromatic 471.000 1.340 . NR15 CR56 aromatic 471.000 1.340 . NRD5 . aromatic . 1.304 . NRD5 . single . 1.404 . NRD5 CR15 aromatic 471.000 1.350 . #? NRD5 CR5 aromatic 471.000 1.350 . #? NRD5 CR56 aromatic 471.000 1.350 . #? NRD5 CR56 aromatic 414.000 1.390 . #? NRD5 CR16 aromatic 471.000 1.350 . #impossible#? NRD5 CR56 aromatic 471.000 1.350 . #? NR56 . aromatic . 1.304 . NR56 . single . 1.400 . # ? NR56 CR5 aromatic 448.000 1.337 . NR56 CR6 aromatic 448.000 1.337 . NR56 CR56 aromatic 448.000 1.337 . NR56 CR15 aromatic 448.000 1.337 . NR56 CR16 aromatic 448.000 1.337 . NR6 . aromatic . 1.304 . NR6 . single . 1.400 . NR6 CR16 aromatic 448.000 1.337 . NR6 CR6 single 424.000 1.350 . NR6 CR6 aromatic 424.000 1.337 . NR6 CR66 single 424.000 1.370 . NR6 CR66 aromatic 424.000 1.337 . NR6 CH1 single 337.000 1.465 . NR6 CH2 single 337.000 1.465 . NR6 CH3 single 337.000 1.465 . NR6 CT single 337.000 1.465 . NR16 CR6 aromatic 422.000 1.337 . NR16 . aromatic . 1.304 . NR16 . single . 1.400 . NR16 CR16 aromatic 422.000 1.337 . NR16 CR66 aromatic 422.000 1.337 . NR16 CR56 aromatic 461.000 1.337 . NRD6 . aromatic . 1.330 . NRD6 . single . 1.400 . NRD6 CR56 aromatic 461.000 1.355 . #? NR6 CR56 aromatic 461.000 1.337 . NRD6 CR16 aromatic 471.000 1.337 . #? NRD6 CR6 aromatic 470.000 1.350 . #? NRD6 CR66 aromatic 470.000 1.350 . #? O . single . 1.469 . O . double . 1.080 . O C single 580.000 1.330 . O C double 580.000 1.220 . O C1 single 580.000 1.330 . O C1 double 580.000 1.220 . O C2 double 580.000 1.220 . O CR15 single 580.000 1.370 . O CR15 aromatic 580.000 1.250 . O CR6 single 580.000 1.330 . O CR6 aromatic 580.000 1.250 . O CH1 single 400.000 1.420 . O CH2 single 400.000 1.420 . O CH3 single 400.000 1.413 0.018 O CT single 400.000 1.430 0.015 O N single 580.000 1.400 . O N double . 1.220 0.020 OC N . 580.000 1.300 . #? O2 . single . 1.469 . O2 C single 580.000 1.454 0.016 O2 C2 . 580.000 1.454 0.016 O2 C1 . 580.000 1.454 0.016 O2 CR15 . 580.000 1.370 . O2 CR5 aromatic 580.000 1.250 . O2 CR5 single . 1.370 . O2 CR6 aromatic 580.000 1.250 . O2 CR6 single 580.000 1.370 . O2 CR66 aromatic 580.000 1.250 . O2 CR66 single . 1.370 0.020 O2 CH1 single 320.000 1.426 0.020 O2 CH2 single 320.000 1.426 0.020 O2 CH3 single 320.000 1.426 0.020 O2 CT single 320.000 1.426 0.020 O2 NR15 aromatic 580.000 1.400 0.020 OH1 . single . 1.469 . OH1 C single 450.000 1.330 0.015 OH1 C1 single 450.000 1.330 0.015 OH1 C2 single 450.000 1.330 0.015 OH1 CR15 single 450.000 1.362 0.015 # ? impossible OH1 CR6 single 450.000 1.362 0.015 OH1 CH1 single 320.000 1.432 0.020 OH1 CH2 single 320.000 1.432 0.020 OH1 CH3 single 320.000 1.413 0.020 OH1 CT single 320.000 1.432 0.020 OH1 N single 450.000 1.392 0.015 OH1 NH1 single 450.000 1.392 0.020 OH1 NT single 450.000 1.460 0.020 OH1 NT3 single 450.000 1.460 0.020 OC2 . single . 1.469 0.020 OC2 CR15 single 580.000 1.354 . #? OC2 CR15 aromatic 580.000 1.254 . #? OC2 CH1 single 320.000 1.410 . OC2 CH2 single 320.000 1.410 . OC2 CT single 320.000 1.410 . OC . single . 1.150 . #? for OC single and double OC . double . 1.150 . #? are equavalent OC C . 580.000 1.250 . # bond should be delocalised OC C1 . 580.000 1.250 . OC C2 . 580.000 1.250 . OC CH1 . 580.000 1.420 . #impossible ? OP . single . 1.150 . # ? OP . double . 1.150 . # single and double are equavalent OP CH1 single 320.000 1.410 . #? HCH1 . single . 0.667 . HCH1 CH1 single 300.000 1.099 0.010 HCH2 . single . 0.667 . HCH2 CH2 single 300.000 1.092 0.013 HCH3 . single . 0.667 . HCH3 CH3 single 300.000 1.059 0.030 HCR1 . single . 0.667 . HCR1 CR1 single 350.000 1.077 0.012 # impossible HCR1 CR1H single 350.000 1.077 0.012 HC2 . single . 0.667 . HC2 C2 single 350.000 1.077 0.012 HC1 . single . 0.667 . HC1 C1 single 350.000 1.077 0.012 HCR5 . single . 0.667 . HCR5 CR15 single 350.000 1.083 0.011 HCR6 . single . 0.667 . HCR6 CR16 single 350.000 1.083 0.011 HNC1 . single . 0.667 . HNC1 NC1 single 405.000 1.009 0.020 #? HNC2 . single . 0.667 . HNC2 NC2 single 405.000 1.009 0.020 #? HNT1 . single . 0.667 . HNT1 NT1 single 405.000 1.033 0.022 HNT2 . single . 0.667 . HNT2 NT2 single 405.000 1.033 0.022 HNT3 . single . 0.667 . HNT3 NT3 single 405.000 1.033 0.022 HNH1 . single . 0.667 . HNH1 NH1 single 405.000 1.010 0.020 #? HNH2 . single . 0.667 . HNH2 NH2 single 405.000 1.010 0.020 HNR5 . single . 0.667 . HNR5 NR15 single 405.000 1.040 0.020 #? HNR5 NRD5 single 405.000 1.040 0.020 #? HNR6 . single . 0.667 . HNR6 NR16 single 405.000 1.040 0.020 #? HOH1 . single . 0.667 . HOH1 OH1 single 450.000 0.967 0.010 HOH2 . single . 0.667 . HOH2 OH2 single 450.000 0.960 0.020 #? HOHA . single . 0.667 . HOHA OHA single 450.000 0.960 0.020 #? HOHB . single . 0.667 . HOHB OHB single 450.000 0.960 0.020 #? HOHC . single . 0.667 . HOHC OHC single 450.000 0.960 0.020 #? P . single . 2.256 . P . double . 2.050 . P O2 single 230.000 1.610 . P OC2 single 230.000 1.610 . P OP single 525.000 1.610 . P OP double 525.000 1.489 . P OP delocal 525.000 1.513 . S . single . 2.050 . S . double . 1.890 . # ? S CR6 single 450.000 1.760 . S CH1 single 450.000 1.810 . S CH2 single 450.000 1.810 . S CH3 single 450.000 1.810 . S OS single 525.000 1.577 . S OS double 525.000 1.436 . S O single 525.000 1.577 . # impossible S O double 525.000 1.436 . ST . single . 2.050 . ST OS single 525.000 1.577 . ST OS double 525.000 1.436 . ST OS delocal 525.000 1.480 . ST O single 525.000 1.575 . ST O double 525.000 1.436 . S S single 500.000 2.036 . SH1 . single . 2.050 . SH1 CSP single 450.000 1.680 . SH1 CH2 single 450.000 1.810 . SH1 HSH1 single 300.000 1.330 . # ? FE . metal . 2.470 0.040 # ? FE NPA metal 500.000 2.090 0.040 # ? FE NPB metal 500.000 2.090 0.040 # ? FE NR5 metal 500.000 2.090 0.040 # ? FE NRD5 metal 500.000 1.980 0.040 # ? FE O metal 500.000 2.040 0.040 # ? FE S metal 500.000 2.300 0.040 MG . metal . 2.670 0.040 MG NPA metal 500.000 2.090 . MG NPB metal 500.000 2.090 . MG OHA metal 500.000 2.150 . #? MG OHB metal 500.000 2.150 . #? MG OHC metal 500.000 2.150 . #? MG O metal 500.000 2.180 . #? F . single . 1.300 . # ? F CH1 single . 1.370 . F CH2 single . 1.370 . F CH3 single . 1.370 . F CT single . 1.320 . B . single . 1.700 . # ? B CH1 single . 1.590 . B CH2 single . 1.590 . B CH3 single . 1.590 . B CT single . 1.590 . B OB single . 1.37 . B3 . single . 1.700 . # ? B3 CH1 single . 1.590 . B3 CH2 single . 1.590 . B3 CH3 single . 1.590 . B3 CT single . 1.590 . B3 OB single . 1.37 . B4 . single . 1.770 . # ? B4 CH1 single . 1.590 . B4 CH2 single . 1.590 . B4 CH3 single . 1.590 . B4 CT single . 1.590 . B4 OB single . 1.46 . CA . metal . 3.25 0.050 CA OS metal . 2.32 0.050 CA O metal . 2.32 0.050 CA O2 metal . 2.32 0.050 CA OH1 metal . 2.32 0.050 CA OH2 metal . 2.32 0.050 CA OHA metal . 2.32 0.050 CA OHB metal . 2.32 0.050 CA OHC metal . 2.32 0.050 CA OC2 metal . 2.32 0.050 CA OC metal . 2.32 0.050 CA OP metal . 2.32 0.050 CL . single . 2.20 0.040 CL CH1 single . 1.790 0.020 CL CH2 single . 1.790 0.020 CL CH3 single . 1.790 0.020 CL CT single . 1.790 0.020 CO . metal . 2.380 0.050 CO C metal 65.000 1.980 . CO C1 metal 65.000 1.980 . CO C2 metal 65.000 1.980 . CO CT metal 65.000 1.980 . CO CH1 metal 65.000 1.980 . CO CH2 metal 65.000 1.980 . CO CH3 metal 65.000 1.980 . CO NPA metal 500.000 1.980 . CO NPB metal 500.000 1.980 . CO NT3 metal 500.000 1.980 . CO NRD5 metal 65.000 1.980 . ZN . metal . 2.900 . ZN NRD5 metal 65.000 2.150 . I . single . 2.80 . I CR6 single 65.000 2.090 . BR . metal . 2.500 . BR CR6 metal 65.000 1.890 . # NA . metal . 3.400 . V . metal . 2.740 . MN . metal . 2.700 . CU . metal . 2.750 . ZN . metal . 2.710 . CD . metal . 3.250 . PB . metal . 3.530 . HG . metal . 3.200 0.070 U . metal . 3.400 0.070 # ? W . metal . 3.000 0.070 Y . metal . 3.550 0.070 K . metal . 4.130 0.070 SI . metal . 1.860 0.030 AL . metal . 3.80 0.070 AL O double . 1.850 0.030 GD . metal . 3.570 0.070 NI . metal . 2.800 0.070 SM . metal . 2.450 0.070 SR . metal . 3.800 0.070 IN . metal . 3.400 0.070 HO . metal . 3.250 0.070 YB . metal . 3.350 0.070 TE . metal . 2.600 0.070 LI . metal . 2.400 0.070 RB . metal . 4.700 0.070 BA . metal . 4.350 0.070 # ? CS . metal . 4.500 0.070 TL . metal . 3.400 0.070 PT . metal . 2.650 0.040 BE . metal . 2.230 0.040 SE CH1 single . 1.970 0.020 SE CH2 single . 1.970 0.020 SE CH3 single . 1.970 0.020 SE CT single . 1.970 0.020 SE . single . 2.340 0.040 SE . double . 1.750 0.040 SE O single . 1.974 0.020 SE O double . 1.597 0.020 MO . metal . 2.650 0.040 # P P single . 2.214 0.022 P P double . 2.030 0.030 P . single . 2.114 0.040 P . double . 1.930 0.040 PS PS single . 2.214 0.022 PS PS double . 2.030 0.030 PS . single . 2.114 0.040 PS . double . 1.930 0.040 # H . single . 0.700 0.020 DUM . . . 0.01 1.000 . . . . 2.4 0.100 # # --- ANGLES --- # loop_ _lib_angle.atom_type_1 _lib_angle.atom_type_2 _lib_angle.atom_type_3 _lib_angle.const _lib_angle.value # # _atom_type atomic chemical type # _const constant KTHETA # _value equilibrium value for the angle THETA0 # THETA - actual angle # # ENERGY = KTHETA * ( THETA - THETA0 )**2 # NS CSP CH3 . 180.000 NS CSP SH1 . 180.000 C C C 45.000 120.000 CH1 C C 45.000 120.000 CH2 C C 45.000 120.000 CH3 C C 45.000 120.000 CT C C 45.000 120.000 C1 C C 45.000 120.000 C2 C C 45.000 120.000 C1 C C1 45.000 120.000 C2 C C1 45.000 120.000 CH1 C C1 45.000 120.000 CH2 C C1 45.000 120.000 CH3 C C1 45.000 120.000 CT C C1 45.000 120.000 C2 C C2 45.000 120.000 CH1 C C2 45.000 120.000 CH2 C C2 45.000 120.000 CH3 C C2 45.000 120.000 CT C C2 45.000 120.000 CH2 C CR5 45.000 116.500 CH3 C CR5 45.000 116.500 CH1 C CH3 45.000 120.000 CH1 C CH2 45.000 120.000 CH2 C CH3 45.000 120.000 CH3 C CH3 45.000 120.000 CT C CH1 45.000 120.000 CT C CH2 45.000 120.000 CT C CH3 45.000 120.000 N C C 20.000 116.500 N C C1 20.000 116.500 N C C2 20.000 116.500 N C CH1 20.000 116.500 N C CH2 20.000 116.500 N C CH3 20.000 116.500 N C CT 20.000 116.500 N C CO 20. 126.000 N C N 70.000 120.000 N C CR6 20.000 120.000 NH1 C CR5 20.000 120.000 NH1 C CR6 20.000 120.000 NH1 C CH1 20.000 116.500 NH1 C CH2 20.000 116.500 NH1 C CH3 20.000 116.500 NH1 C CT 20.000 116.500 NC2 C CR6 20.000 116.500 NC2 C NC1 70.000 120.000 NC2 C NC2 70.000 120.000 NH2 C CR6 20.000 120.000 NH2 C CH3 20.000 120.000 NH2 C CH2 20.000 116.500 NH2 C NH1 20.000 120.000 NH2 C NH2 20.000 120.000 NT3 C C 20.000 120.000 O C C 85.000 120.500 O C C1 85.000 120.500 O C C2 85.000 120.500 O C CH1 85.000 120.500 O C CH2 85.000 120.500 O C CH3 85.000 123.000 O C CT 85.000 120.500 O C CR5 85.000 120.500 O C CR6 85.000 120.500 O C N 85.000 123.000 O C NH1 65.000 123.000 O C NH2 65.000 123.000 O C NH3 65.000 123.000 O C NC1 65.000 123.000 O C NC2 65.000 123.000 O C NT3 65.000 122.000 O C O 60.000 120.000 O C OH1 85.000 119.000 O C O2 60.000 119.000 O C OC 60.000 119.000 O2 C CR6 60.000 120.000 O2 C CH3 60.000 120.000 O2 C CH2 60.000 120.000 O2 C CH1 60.000 120.000 O2 C CT 60.000 120.000 O2 C C1 60.000 120.000 O2 C C 60.000 120.000 O2 C N 70.000 120.000 O2 C NH1 70.000 118.000 OH1 C CH2 85.000 120.500 OH1 C CR6 85.000 120.000 OH1 C C 85.000 120.000 OH1 C NH1 85.000 120.000 OH1 C OH1 85.000 120.000 OH1 C O2 85.000 120.000 OC C C 85.000 120.000 OC C CH1 85.000 118.500 OC C CH2 85.000 118.500 OC C CT 85.000 118.500 OC C OC 85.000 123.000 O C1 CH1 85.000 120.500 O C1 CH2 85.000 120.500 O C1 CH3 85.000 120.500 O C1 CT 85.000 120.500 O C1 N 70.000 120.000 C C1 CH1 85.000 120.500 CT C1 CH1 85.000 120.500 C C1 CH2 85.000 120.500 C C1 CH3 85.000 120.500 C C1 CT 85.000 120.500 C1 C1 C 70.000 120.000 C1 C1 C1 70.000 120.000 C2 C1 C1 70.000 120.000 CR6 C1 C1 70.000 120.000 CR5 C1 C2 70.000 120.000 HC1 C1 O 40.000 123.000 HC1 C1 N 40.000 120.000 HC1 C1 C 40.000 120.000 HC1 C1 C1 40.000 120.000 HC1 C1 C2 40.000 120.000 HC1 C1 CR6 40.000 120.000 HC1 C1 CR5 40.000 120.000 HC1 C1 CH1 40.000 120.000 HC1 C1 CH2 40.000 120.000 HC1 C1 CH3 40.000 120.000 HC1 C1 CT 40.000 120.000 O C2 CH1 85.000 120.500 O C2 CH2 85.000 120.500 O C2 CH3 85.000 120.500 O C2 CT 85.000 120.500 O C2 C 85.000 120.500 O C2 C1 85.000 120.500 C1 C2 C 70.000 120.000 HC2 C2 C 40.000 120.000 HC2 C2 C1 40.000 120.000 HCH C2 CR1 40.000 120.000 HC2 C2 CR5 40.000 120.000 HC2 C2 HC2 40.000 120.000 HC2 C2 CH1 40.000 120.000 HC2 C2 CH2 40.000 120.000 HC2 C2 CH3 40.000 120.000 HC2 C2 CT 40.000 120.000 HC2 C2 O 40.000 120.000 CR5 CR1 C2 70.000 122.000 CR5 CR1 CR5 70.000 126.000 CH1 CR1 CR5 40.000 117.000 CH3 CR1 CR5 40.000 117.000 HCR1 CR1 C2 40.000 121.000 HCR1 CR1 CR5 40.000 117.000 CR5 CR1H CR5 70.000 126.000 CH1 CR1H CR5 40.000 117.000 CH3 CR1H CR5 40.000 117.000 HCR1 CR1H CR5 40.000 117.000 CR15 CR15 CR15 70.000 108.000 CR5 CR15 CR5 70.000 108.000 CR15 CR15 CR5 70.000 108.000 CH2 CR15 CR15 70.000 126.000 NR5 CR15 CR15 65.000 108.000 NR5 CR15 CR5 65.000 108.000 NR15 CR15 CR5 65.000 108.000 NR56 CR15 CR15 65.000 108.000 NR56 CR15 CR5 65.000 108.000 NRD5 CR15 CR5 65.000 108.000 NR5 CR15 NR5 70.000 108.000 NR15 CR15 NR5 70.000 108.000 NR15 CR15 NR15 70.000 108.000 NRD5 CR15 NR5 70.000 108.000 NRD5 CR15 NR15 70.000 108.000 NRD5 CR15 NRD5 70.000 108.000 O CR15 CR15 60.000 126.000 O CR15 CH2 60.000 126.000 O CR15 NR5 60.000 126.000 OH1 CR15 CR15 60.000 126.000 OC2 CR15 CR15 60.000 126.000 OC2 CR15 CR15 60.000 108.000 HCR5 CR15 CR15 60.000 126.000 HCR5 CR15 CR5 40.000 126.000 HCR5 CR15 CH2 40.000 126.000 HCR5 CR15 NR5 40.000 126.000 HCR5 CR15 NR15 40.000 126.000 HCR5 CR15 NRD5 40.000 126.000 HCR5 CR15 O 40.000 126.000 HCR5 CR15 O2 40.000 126.000 HCR5 CR15 OH1 40.000 108.000 HCR5 CR15 OC2 40.000 126.000 CR15 CR5 C 70.000 126.000 CR15 CR5 CR15 70.000 108.000 CR5 CR5 C 70.000 117.000 CR5 CR5 C1 70.000 117.000 CR5 CR5 C2 70.000 117.000 CR5 CR5 CR1 70.000 126.000 CR5 CR5 CR1H 70.000 126.000 CR5 CR5 CR5 70.000 108.000 CR56 CR5 CR15 70.000 108.000 CH1 CR5 CR1 70.000 126.000 CH1 CR5 CR1H 70.000 126.000 CH1 CR5 CR5 70.000 126.000 CH2 CR5 CR15 70.000 126.000 CH2 CR5 CR5 70.000 126.000 CH2 CR5 CR56 70.000 126.000 CH3 CR5 CR15 70.000 108.000 CH3 CR5 CR15 70.000 126.000 CH3 CR5 CR5 70.000 126.000 CT CR5 CR1 70.000 126.000 CT CR5 CR1H 70.000 126.000 CT CR5 CR5 70.000 126.000 CT CR5 CH3 70.000 126.000 CH2 CR5 CH3 70.000 126.000 NH1 CR5 CR15 65.000 126.000 NPA CR5 CR1 65.000 126.000 NPA CR5 CR1H 65.000 126.000 NPA CR5 CR5 65.000 108.000 NPA CR5 CH1 65.000 108.000 NPA CR5 CH3 65.000 126.000 NPA CR5 CT 65.000 126.000 NPB CR5 CR1 65.000 126.000 NPB CR5 CR1H 65.000 126.000 NPB CR5 CR5 65.000 108.000 NPB CR5 CH1 65.000 108.000 NPB CR5 CH3 65.000 126.000 NPB CR5 CT 65.000 126.000 NR5 CR5 C 70.000 126.000 NR5 CR5 CH1 70.000 126.000 NR5 CR5 CH2 70.000 126.000 NR5 CR5 CH3 70.000 126.000 NR5 CR5 CR5 70.000 108.000 NR5 CR5 CR15 70.000 108.000 NR5 CR5 CR6 70.000 126.000 NR5 CR5 CR16 70.000 126.000 NR5 CR5 NR5 70.000 108.000 NR5 CR5 NR15 70.000 108.000 NR5 CR5 NR56 70.000 108.000 NR5 CR5 NRD5 70.000 108.000 NR15 CR5 C 70.000 126.000 NR15 CR5 CH1 70.000 126.000 NR15 CR5 CH2 70.000 126.000 NR15 CR5 CH3 70.000 126.000 NR15 CR5 CR5 70.000 108.000 NR15 CR5 CR15 65.000 108.000 NR15 CR5 NR15 70.000 108.000 NR15 CR5 NR56 70.000 108.000 NR15 CR5 NRD5 70.000 108.000 NR56 CR5 C 70.000 126.000 NR56 CR5 CH1 70.000 126.000 NR56 CR5 CH2 70.000 126.000 NR56 CR5 CH3 70.000 126.000 NR56 CR5 CR5 70.000 108.000 NR56 CR5 CR15 70.000 108.000 NR56 CR5 NR56 70.000 108.000 NR56 CR5 NRD5 70.000 108.000 NRD5 CR5 C 70.000 126.000 NRD5 CR5 CH1 70.000 126.000 NRD5 CR5 CH2 70.000 126.000 NRD5 CR5 CH3 70.000 126.000 NRD5 CR5 CR5 65.000 108.000 NRD5 CR5 CR15 65.000 108.000 NRD5 CR5 CR6 70.000 126.000 NRD5 CR5 CR16 70.000 126.000 NRD5 CR5 NRD5 70.000 108.000 O2 CR15 CR5 60.000 108.000 O2 CR15 CR15 60.000 108.000 O2 CR5 CR15 60.000 108.000 O2 CR5 CR6 60.000 126.000 O2 CR5 CH2 60.000 126.000 O2 CR5 NR15 60.000 108.000 CR56 CR56 CR5 70.000 108.000 CR16 CR56 CR5 70.000 132.000 CR16 CR56 CR56 70.000 120.000 CR6 CR56 CR56 70.000 120.000 CR66 CR56 CR56 70.000 120.000 NR5 CR56 CR56 65.000 108.000 NR5 CR56 CR16 65.000 132.000 NR15 CR56 CR6 65.000 132.000 NR15 CR56 CR56 65.000 108.000 NR15 CR56 CR16 65.000 132.000 NRD5 CR56 CR56 65.000 108.000 CR5 CR56 NR56 65.000 108.000 CR15 CR56 NR56 65.000 108.000 NR5 CR56 NR56 65.000 108.000 NR15 CR56 NR56 65.000 108.000 NRD5 CR56 NR56 65.000 108.000 NRD5 CR56 CR16 65.000 132.000 NC3 CR56 CR6 65.000 132.000 NRD5 CR56 CR6 65.000 132.000 NRD6 CR56 CR56 70.000 120.000 NR16 CR56 CR56 70.000 120.000 NR16 CR56 NR56 70.000 120.000 NR6 CR56 NR56 70.000 120.000 NR6 CR56 CR56 70.000 120.000 NR6 CR56 NR5 65.000 132.000 NRD6 CR56 NR5 65.000 132.000 NR16 CR56 NR5 65.000 132.000 NR6 CR56 NR15 65.000 132.000 NRD6 CR56 NR15 65.000 132.000 NR16 CR56 NR15 65.000 132.000 CH1 CR16 CR6 70.000 120.000 CH1 CR16 CR16 70.000 120.000 CH1 CR16 NR6 70.000 120.000 CH1 CR16 NR16 70.000 120.000 CH1 CR16 NRD6 70.000 120.000 CH2 CR16 CR6 70.000 120.000 CH2 CR16 CR16 70.000 120.000 CH2 CR16 NR6 70.000 120.000 CH2 CR16 NR16 70.000 120.000 CH2 CR16 NRD6 70.000 120.000 CH3 CR16 CR6 70.000 120.000 CH3 CR16 CR16 70.000 120.000 CH3 CR16 NR6 70.000 120.000 CH3 CR16 NR16 70.000 120.000 CH3 CR16 NRD6 70.000 120.000 CR16 CR16 CR56 70.000 120.000 CR16 CR16 CR16 70.000 120.000 CR6 CR16 CR56 70.000 120.000 CR6 CR16 CR16 70.000 120.000 CR6 CR16 CR6 70.000 120.000 CR66 CR16 CR16 70.000 120.000 CR66 CR16 CR66 70.000 120.000 CR66 CR16 CR6 70.000 120.000 CT CR16 CR16 70.000 120.000 CT CR16 CR6 70.000 120.000 CT CR16 NR6 70.000 120.000 CT CR16 NR16 70.000 120.000 CT CR16 NRD6 70.000 120.000 N CR16 CR16 70.000 120.000 N CR16 CR6 70.000 120.000 N CR16 NR6 70.000 120.000 N CR16 NRD6 70.000 120.000 N CR16 CR56 70.000 120.000 N CR16 CR66 70.000 120.000 NC2 CR16 CR16 70.000 120.000 NC2 CR16 CR6 70.000 120.000 NC2 CR16 NR6 70.000 120.000 NC2 CR16 NR16 70.000 120.000 NC2 CR16 NRD6 70.000 120.000 NC2 CR16 CR56 70.000 120.000 NC2 CR16 CR66 70.000 120.000 NH2 CR16 CR16 70.000 120.000 NH2 CR16 CR6 70.000 120.000 NH2 CR16 NR6 70.000 120.000 NH2 CR16 NR16 70.000 120.000 NH2 CR16 NRD6 70.000 120.000 NH2 CR16 CR56 70.000 120.000 NT3 CR16 CR16 70.000 120.000 NT3 CR16 CR6 70.000 120.000 NT3 CR16 NR6 70.000 120.000 NT3 CR16 NR16 70.000 120.000 NT3 CR16 NRD6 70.000 120.000 NT3 CR16 CR56 70.000 120.000 NT3 CR16 CR66 70.000 120.000 NR56 CR16 O 70.000 120.000 NR56 CR16 CR56 70.000 120.000 NR6 CR16 CR16 70.000 120.000 NR6 CR16 CR6 70.000 120.000 NR6 CR16 NR6 70.000 120.000 NR6 CR16 NR16 70.000 120.000 NR6 CR16 NRD6 70.000 120.000 NR6 CR16 CR56 70.000 120.000 NR6 CR16 CR66 70.000 120.000 NR16 CR16 CR16 70.000 120.000 NR16 CR16 CR6 70.000 120.000 NR16 CR16 NR6 70.000 120.000 NR16 CR16 NR16 70.000 120.000 NR16 CR16 NRD6 70.000 120.000 NR16 CR16 CR56 70.000 120.000 NR16 CR16 CR66 70.000 120.000 NRD6 CR16 CR16 70.000 120.000 NRD6 CR16 CR6 70.000 120.000 NRD6 CR16 NR6 70.000 120.000 NRD6 CR16 NR16 70.000 120.000 NRD6 CR16 NRD6 70.000 120.000 NRD6 CR16 CR56 70.000 120.000 NRD6 CR16 CR66 70.000 120.000 HCR6 CR16 CR56 40.000 120.000 HCR6 CR16 CR16 40.000 120.000 HCR6 CR16 CR6 40.000 120.000 HCR6 CR16 CR66 40.000 120.000 HCR6 CR16 CH1 40.000 120.000 HCR6 CR16 CH2 40.000 120.000 HCR6 CR16 CH3 40.000 120.000 HCR6 CR16 NR6 40.000 120.000 HCR6 CR16 NR16 40.000 120.000 HCR6 CR16 NRD6 40.000 120.000 HCR6 CR16 O2 40.000 120.000 HCR6 CR16 OH1 40.000 120.000 OH1 CR16 CR16 65.000 120.000 OH1 CR16 CR6 65.000 120.000 OH1 CR16 NR6 65.000 120.000 OH1 CR16 NR16 65.000 120.000 OH1 CR16 NRD6 65.000 120.000 OH1 CR16 NR56 65.000 120.000 CR16 CR6 C 70.000 120.000 CR16 CR6 C1 70.000 120.000 CR16 CR6 CR16 70.000 120.000 CR16 CR6 CR5 70.000 120.000 CR6 CR6 CR5 70.000 120.000 CR16 CR6 NR5 70.000 132.000 CR6 CR6 NR5 70.000 132.000 CR16 CR6 NR15 70.000 132.000 CR6 CR6 NR15 70.000 132.000 CR16 CR6 NRD5 70.000 132.000 CR6 CR6 NRD5 70.000 132.000 CR16 CR6 CR15 70.000 120.000 CR6 CR6 CR15 70.000 120.000 CR6 CR6 C 65.000 120.000 CR6 CR6 C1 70.000 120.000 CR6 CR6 CR16 70.000 120.000 CR6 CR6 CR6 70.000 120.000 CR66 CR6 CR6 70.000 120.000 CR66 CR6 CR16 70.000 120.000 CR66 CR6 CR66 70.000 120.000 CH1 CR6 CR16 70.000 120.000 CH1 CR6 CR6 70.000 120.000 CH1 CR6 CR66 70.000 120.000 CH1 CR6 NR6 70.000 120.000 CH1 CR6 NR16 70.000 120.000 CH1 CR6 NRD6 70.000 120.000 CH2 CR6 CR16 70.000 120.000 CH2 CR6 CR6 70.000 120.000 CH2 CR6 CR66 70.000 120.000 CH2 CR6 NR6 70.000 120.000 CH2 CR6 NR16 70.000 120.000 CH2 CR6 NRD6 70.000 120.000 CH3 CR6 CR16 70.000 120.000 CH3 CR6 CR6 70.000 120.000 CH3 CR6 CR66 70.000 120.000 CH3 CR6 NR6 70.000 120.000 CH3 CR6 NR16 70.000 120.000 CH3 CR6 NRD6 70.000 120.000 CT CR6 CR16 70.000 120.000 CT CR6 CR6 70.000 120.000 CT CR6 NR6 70.000 120.000 CT CR6 NR16 70.000 120.000 CT CR6 NRD6 70.000 120.000 N CR6 CR16 70.000 120.000 N CR6 CR6 70.000 120.000 N CR6 NR6 70.000 120.000 N CR6 NR16 70.000 120.000 N CR6 NRD6 70.000 120.000 N CR6 CR56 70.000 120.000 N CR6 CR66 70.000 120.000 NC2 CR6 CR16 70.000 120.000 NC2 CR6 CR6 70.000 120.000 NC2 CR6 NR6 70.000 120.000 NC2 CR6 NR16 70.000 120.000 NC2 CR6 NRD6 70.000 120.000 NC2 CR6 CR56 70.000 120.000 NC2 CR6 CR66 70.000 120.000 NH2 CR6 CR16 70.000 120.000 NH2 CR6 CR6 70.000 120.000 NH2 CR6 NR6 70.000 120.000 NH2 CR6 NR16 70.000 120.000 NH2 CR6 NRD6 70.000 120.000 NH2 CR6 CR56 70.000 120.000 NT3 CR6 CR16 70.000 120.000 NT3 CR6 CR6 70.000 120.000 NT3 CR6 NR6 70.000 120.000 NT3 CR6 NR16 70.000 120.000 NT3 CR6 NRD6 70.000 120.000 NT3 CR6 CR56 70.000 120.000 NT3 CR6 CR66 70.000 120.000 NR56 CR6 O 70.000 120.000 NR56 CR6 CR56 70.000 120.000 NR6 CR6 CR16 70.000 120.000 NR6 CR6 CR6 70.000 120.000 NR6 CR6 NR6 70.000 120.000 NR6 CR6 NR16 70.000 120.000 NR6 CR6 NRD6 70.000 120.000 NR6 CR6 CR56 70.000 120.000 NR6 CR6 CR66 70.000 120.000 NR16 CR6 CR16 70.000 120.000 NR16 CR6 CR6 70.000 120.000 NR16 CR6 NR6 70.000 120.000 NR16 CR6 NR16 70.000 120.000 NR16 CR6 NRD6 70.000 120.000 NR16 CR6 CR56 70.000 120.000 NR16 CR6 CR66 70.000 120.000 NRD6 CR6 CR16 70.000 120.000 NRD6 CR6 CR6 70.000 120.000 NRD6 CR6 NR6 70.000 120.000 NRD6 CR6 NR16 70.000 120.000 NRD6 CR6 NRD6 70.000 120.000 NRD6 CR6 CR56 70.000 120.000 NRD6 CR6 CR66 70.000 120.000 O CR6 CR56 65.000 120.000 O CR6 CR16 65.000 120.000 O CR6 CR6 65.000 120.000 O CR6 CR66 65.000 120.000 O CR6 NR6 65.000 120.000 O CR6 NR16 65.000 120.000 O CR6 NRD6 65.000 120.000 O2 CR6 CR16 65.000 120.000 O2 CR66 CR16 65.000 120.000 O2 CR16 CR16 65.000 120.000 O2 CR16 CR6 65.000 120.000 O2 CR16 CR66 65.000 120.000 O2 CR6 CR6 65.000 120.000 O2 CR6 CR66 65.000 120.000 O2 CR66 CR6 65.000 120.000 O2 CR66 CR66 65.000 120.000 O2 CR6 CR56 65.000 120.000 O2 CR6 NR6 65.000 120.000 O2 CR6 NR16 65.000 120.000 O2 CR6 NRD6 65.000 120.000 O2 CR6 NR56 65.000 120.000 OH1 CR6 NR6 65.000 120.000 OH1 CR6 NR16 65.000 120.000 OH1 CR6 NRD6 65.000 120.000 OH1 CR6 CR16 65.000 120.000 OH1 CR6 CR66 65.000 120.000 OH1 CR6 CR56 65.000 120.000 OH1 CR6 CR6 65.000 120.000 S CR6 CR16 50.000 120.000 S CR6 CR6 50.000 120.000 I CR6 CR16 50.000 120.000 I CR6 CR6 50.000 120.000 BR CR6 CR16 50.000 120.000 BR CR6 CR6 50.000 120.000 CR16 CR66 CR16 70.000 120.000 CR6 CR66 CR16 70.000 120.000 CH2 CR66 CR16 70.000 120.000 NH2 CR66 CR16 70.000 120.000 CR16 CR66 CR6 70.000 120.000 CR6 CR66 CR6 70.000 120.000 CH2 CR66 CR6 70.000 120.000 NH2 CR66 CR6 70.000 120.000 CR66 CR66 CR66 65.000 120.000 C CR66 CR66 65.000 120.000 CR16 CR66 CR66 70.000 120.000 CR6 CR66 CR66 70.000 120.000 NR5 CR66 CR66 70.000 132.000 NRD5 CR66 CR66 70.000 132.000 NR6 CR66 CR66 70.000 120.000 NR16 CR66 CR66 70.000 120.000 NRD6 CR66 CR66 70.000 120.000 NR6 CR66 CR16 70.000 120.000 NR6 CR66 CR6 70.000 120.000 NR6 CR66 NR6 70.000 120.000 NR6 CR66 NRD6 70.000 120.000 NR6 CR66 NR16 70.000 120.000 NRD6 CR66 CR16 70.000 120.000 NRD6 CR66 CR6 70.000 120.000 NRD6 CR66 NR6 70.000 120.000 NRD6 CR66 NRD6 70.000 120.000 NRD6 CR66 NR16 70.000 120.000 NR16 CR66 CR16 70.000 120.000 NR16 CR66 CR6 70.000 120.000 NR16 CR66 NR6 70.000 120.000 NR16 CR66 NRD6 70.000 120.000 NR16 CR66 NR16 70.000 120.000 O CR66 CR16 65.000 120.000 O CR66 CR66 65.000 120.000 OH1 CR66 CR16 65.000 120.000 CL CH1 CL 70.000 112.000 CL CH1 C 70.000 109.470 C CH1 C 70.000 111.000 CH1 CH1 C 70.000 109.470 CH1 CH1 C1 70.000 109.470 CH1 CH1 C2 70.000 109.470 CH1 CH1 CR5 70.000 109.470 CH1 CH1 CR6 70.000 109.470 CH1 CH1 CH1 45.000 111.000 CH2 CH1 C 70.000 109.470 CH2 CH1 C1 70.000 109.470 CH2 CH1 C2 70.000 109.470 CH2 CH1 CR5 70.000 109.470 CH2 CH1 CR6 70.000 109.470 CH2 CH1 CH1 45.000 111.000 CH2 CH1 CH2 45.000 109.470 CH3 CH1 C 70.000 109.470 CH3 CH1 C1 70.000 109.470 CH3 CH1 C2 70.000 109.470 CH3 CH1 CR5 70.000 109.470 CH3 CH1 CR6 70.000 109.470 CH3 CH1 CH1 45.000 111.000 CH3 CH1 CH2 45.000 111.000 CH3 CH1 CH3 45.000 111.000 CT CH1 C 70.000 109.470 C1 CH1 C 70.000 109.470 CT CH1 C1 70.000 109.470 CT CH1 C2 70.000 109.470 CT CH1 CR5 70.000 109.470 CT CH1 CR6 70.000 109.470 CT CH1 CH1 45.000 111.000 CT CH1 CH2 45.000 111.000 CT CH1 CH3 45.000 111.000 N CH1 C 70.000 111.600 N CH1 C1 70.000 111.600 N CH1 C2 70.000 111.600 N CH1 CH1 65.000 105.000 N CH1 CH2 65.000 105.000 NH1 CH1 C 70.000 111.600 NC3 CH1 C 70.000 111.600 NH1 CH1 C1 70.000 111.600 NH1 CH1 C2 70.000 111.600 NH1 CH1 CR6 65.000 109.470 NH1 CH1 CR5 65.000 109.470 NH1 CH1 CH1 65.000 110.000 NH1 CH1 CH2 65.000 110.000 NH1 CH1 CH3 65.000 110.000 NC3 CH1 CH1 65.000 110.000 NC3 CH1 CH2 65.000 110.000 NC3 CH1 CH3 65.000 110.000 NH1 CH1 CT 65.000 110.000 NH1 CH1 NH1 65.000 109.470 NH2 CH1 CR6 65.000 109.470 NH2 CH1 CR5 65.000 109.470 NH2 CH1 C 65.000 109.470 NH2 CH1 C1 65.000 109.470 NH2 CH1 C2 65.000 109.470 NH2 CH1 CH1 65.000 109.470 NH2 CH1 CH2 65.000 109.470 NH2 CH1 CH3 65.000 109.470 NH2 CH1 NH2 65.000 109.470 NT3 CH1 C 70.000 111.600 NT3 CH1 C1 70.000 111.600 NT3 CH1 C2 70.000 111.600 NT3 CH1 CH1 65.000 110.000 NT3 CH1 CH2 65.000 110.000 NT3 CH1 CH3 65.000 110.000 NT3 CH1 CT 65.000 110.000 NPA CH1 CH1 65.000 108.000 NPA CH1 CH3 65.000 108.000 NPA CH1 CT 65.000 108.000 NPB CH1 CH1 65.000 108.000 NPB CH1 CH3 65.000 108.000 NPB CH1 CT 65.000 108.000 NR5 CH1 CH1 65.000 109.470 NR5 CH1 CH2 65.000 109.470 NR6 CH1 CH1 65.000 109.470 NR6 CH1 CH2 65.000 109.470 O CH1 CH1 65.000 109.470 O CH1 CH2 65.000 109.470 O CH1 CH3 50.000 109.470 O2 CH1 CH1 50.000 109.470 O2 CH1 CH2 50.000 109.470 O2 CH1 CH3 65.000 109.470 O2 CH1 CT 65.000 109.470 O2 CH1 CR6 65.000 109.470 O2 CH1 NR5 65.000 109.470 O2 CH1 NR6 65.000 109.470 O CH1 NR5 65.000 109.470 O CH1 NR6 65.000 109.470 OH1 CH1 C 50.000 109.470 OH1 CH1 C1 50.000 109.470 OH1 CH1 C2 50.000 109.470 OH1 CH1 CR6 50.000 109.470 OH1 CH1 CH1 50.000 109.470 OH1 CH1 CH2 50.000 109.470 OH1 CH1 CH3 50.000 109.470 OH1 CH1 CT 50.000 109.470 OH1 CH1 NH1 50.000 109.470 OH1 CH1 NT3 50.000 109.470 OH1 CH1 O 50.000 109.470 OH1 CH1 O2 50.000 109.470 OC2 CH1 CH1 50.000 109.470 OC2 CH1 CH2 50.000 109.470 OC2 CH1 CH3 50.000 109.470 OC2 CH1 O2 50.000 109.470 O2 CH1 O2 50.000 109.470 O2 CH1 C 50.000 109.470 OC CH1 CH1 50.000 109.470 OC CH1 OC 50.000 109.470 OP CH1 CH2 50.000 109.470 OP CH1 CH3 50.000 109.470 HCH1 CH1 C 70.000 108.810 HCH1 CH1 C1 70.000 108.810 HCH1 CH1 C2 70.000 108.810 HCH1 CH1 CL 70.000 109.470 HCH1 CH1 CR5 70.000 109.470 HCH1 CH1 CH1 40.000 108.340 HCH1 CH1 CH2 40.000 108.340 HCH1 CH1 CH3 40.000 108.340 HCH1 CH1 CT 40.000 108.340 HCH1 CH1 N 50.000 109.470 HCH1 CH1 NH1 50.000 108.550 HCH1 CH1 NH2 50.000 109.470 HCH1 CH1 NT3 50.000 108.550 HCH1 CH1 NPA 65.000 108.000 HCH1 CH1 NPB 65.000 108.000 HCH1 CH1 NR5 50.000 109.470 HCH1 CH1 NR6 50.000 109.470 HCH1 CH1 CR6 50.000 109.470 HCH1 CH1 O 50.000 109.470 HCH1 CH1 O2 50.000 109.470 HCH1 CH1 OH1 50.000 109.470 HCH1 CH1 OC2 50.000 109.470 HCH1 CH1 OC 50.000 109.470 B CH1 CH2 50.000 109.470 B CH1 HCH1 50.000 109.470 CH1 CH2 C 70.000 109.470 CH1 CH2 C1 70.000 109.470 CH1 CH2 C2 70.000 109.470 CH1 CH2 CR5 70.000 109.470 CH1 CH2 CR16 70.000 109.470 CH1 CH2 CR6 70.000 109.470 CH1 CH2 CR66 70.000 109.470 CH1 CH2 CH1 45.000 111.000 CH2 CH2 C 70.000 109.470 CH2 CH2 C1 70.000 109.470 CH2 CH2 C2 70.000 109.470 CH2 CH2 CR5 70.000 109.470 CH2 CH2 CR6 70.000 109.470 CR6 CH2 CR6 70.000 109.470 CH2 CH2 CH1 45.000 111.000 CH2 CH2 CH2 45.000 111.000 CH3 CH2 CR5 70.000 109.470 CH3 CH2 CH1 45.000 111.000 CH3 CH2 CH2 45.000 111.000 C1 CH2 CR6 70.000 109.470 C2 CH2 CR6 70.000 109.470 C CH2 CR6 70.000 109.470 C CH2 C 70.000 109.470 C1 CH2 C 70.000 109.470 C1 CH2 C1 70.000 109.470 C2 CH2 C 70.000 109.470 C2 CH2 C1 70.000 109.470 C2 CH2 C2 70.000 109.470 CT CH2 C 70.000 109.470 CT CH2 C1 70.000 109.470 CT CH2 C2 70.000 109.470 CT CH2 CR5 70.000 109.470 CT CH2 CR5 70.000 109.470 CT CH2 CR6 70.000 109.470 CT CH2 CH1 45.000 111.000 CT CH2 CH1 45.000 111.000 CT CH2 CH2 45.000 111.000 CT CH2 CH3 45.000 111.000 N CH2 CH2 65.000 105.000 N CH2 CH1 65.000 105.000 NC1 CH2 CH2 65.000 110.000 NH1 CH2 C 70.000 111.600 NC3 CH2 C 70.000 111.600 NH1 CH2 C1 70.000 111.600 NH1 CH2 C2 70.000 111.600 NH1 CH2 CH1 65.000 110.000 NH1 CH2 CH2 65.000 112.000 NH1 CH2 CH3 65.000 112.000 NC3 CH2 CH1 65.000 110.000 NC3 CH2 CH2 65.000 112.000 NC3 CH2 CH3 65.000 112.000 NH1 CH2 NH1 65.000 109.470 NC2 CH2 CH2 65.000 109.470 NH2 CH2 C 70.000 111.600 NH2 CH2 C1 70.000 111.600 NH2 CH2 C2 70.000 111.600 NH2 CH2 CH2 65.000 109.470 NH2 CH2 CH1 65.000 109.470 NH2 CH2 NH1 65.000 109.470 NT3 CH2 C 70.000 111.600 NT3 CH2 C1 70.000 111.600 NT3 CH2 C2 70.000 111.600 NT3 CH2 CH1 65.000 109.470 NT3 CH2 CH2 65.000 110.000 NT CH2 CH2 65.000 109.470 N CH2 CR6 65.000 109.470 NR6 CH2 CH1 65.000 109.470 NR6 CH2 CH2 65.000 109.470 NR6 CH2 CH3 65.000 109.470 O CH2 CH1 50.000 109.470 O CH2 CH2 50.000 109.470 O CH2 CH3 50.000 109.470 O2 CH2 CR6 50.000 109.470 OC2 CH2 CR6 50.000 109.470 O2 CH2 CH1 50.000 109.470 O2 CH2 C 50.000 109.470 O2 CH2 CH2 50.000 109.470 O2 CH2 CH3 50.000 109.470 OH1 CH2 CH1 50.000 109.470 OH1 CH2 CH2 50.000 109.470 OH1 CH2 CH3 50.000 109.470 OH1 CH2 CT 50.000 109.470 OH1 CH2 O 50.000 109.470 OC2 CH2 CR15 50.000 109.470 OC2 CH2 CH1 50.000 109.470 OC2 CH2 CT 50.000 109.470 OC2 CH2 CH2 50.000 109.470 SH1 CH2 CH2 50.000 109.470 S CH2 CR6 50.000 109.470 HCH2 CH2 C 40.000 109.470 HCH2 CH2 C1 40.000 109.470 HCH2 CH2 C2 40.000 109.470 HCH2 CH2 CR15 40.000 109.470 HCH2 CH2 CR5 40.000 109.470 HCH2 CH2 CR16 40.000 109.470 HCH2 CH2 CR6 40.000 109.470 HCH2 CH2 CR66 40.000 109.470 HCH2 CH2 CH1 40.000 109.470 HCH2 CH2 CH1 40.000 109.470 HCH2 CH2 CH2 40.000 109.470 HCH2 CH2 CH3 40.000 109.470 HCH2 CH2 CT 40.000 109.470 HCH2 CH2 N 50.000 109.470 HCH2 CH2 NC1 50.000 109.470 HCH2 CH2 NH1 50.000 109.470 HCH2 CH2 NC2 40.000 109.470 HCH2 CH2 NH2 40.000 109.470 HCH2 CH2 NT3 50.000 109.470 HCH2 CH2 NT 40.000 109.470 HCH2 CH2 NR6 40.000 109.470 HCH2 CH2 O 40.000 109.470 HCH2 CH2 O2 40.000 109.470 HCH2 CH2 OH1 50.000 109.470 HCH2 CH2 OC2 50.000 109.470 HCH2 CH2 HCH2 40.000 107.900 S CH2 CH1 50.000 112.500 S CH2 CH2 50.000 112.500 S CH2 CT 50.000 112.500 S CH2 HCH2 40.000 109.470 SH1 CH2 CH1 50.000 112.500 SH1 CH2 CT 50.000 112.500 SH1 CH2 HCH2 40.000 109.470 HCH3 CH3 CSP 70.000 109.470 HCH3 CH3 C 70.000 109.470 HCH3 CH3 C1 70.000 109.470 HCH3 CH3 C2 70.000 109.470 HCH3 CH3 CR1 70.000 109.470 HCH3 CH3 CR5 70.000 109.470 HCH3 CH3 CR6 70.000 109.470 HCH3 CH3 CR16 70.000 109.470 HCH3 CH3 CH1 40.000 109.470 HCH3 CH3 CH2 40.000 109.470 HCH3 CH3 CT 40.000 109.470 HCH3 CH3 N 50.000 109.470 HCH3 CH3 NH1 50.000 109.470 HCH3 CH3 NT3 50.000 109.470 HCH3 CH3 NT 50.000 109.470 HCH3 CH3 NR5 50.000 109.470 HCH3 CH3 NR6 50.000 109.470 HCH3 CH3 O 65.000 109.470 HCH3 CH3 O2 65.000 109.470 HCH3 CH3 OH1 65.000 109.470 CH3 CH3 CH3 40.000 109.470 CH3 CH3 NH1 40.000 109.470 HCH3 CH3 HCH3 40.000 109.470 HCH3 CH3 CH3 40.000 109.470 S CH3 HCH3 40.000 109.470 CO CH3 HCH3 70.000 109.470 CH1 CT C 70.000 109.470 CH1 CT C1 70.000 109.470 CH1 CT C2 70.000 109.470 CH1 CT CR5 70.000 109.470 CH1 CT CH1 45.000 111.000 CH2 CT C 70.000 109.470 CH2 CT C1 70.000 109.470 CH2 CT C2 70.000 109.470 CH2 CT CR5 70.000 109.470 CH2 CT CH1 45.000 111.000 CH2 CT CH2 45.000 111.000 CH3 CT C 70.000 109.470 CH3 CT C1 70.000 109.470 CH3 CT C2 70.000 109.470 CH3 CT CR5 70.000 109.470 CH3 CT CH1 45.000 111.000 CH3 CT CH2 45.000 111.000 CH3 CT CH3 45.000 111.000 CT CT CR5 70.000 109.470 CT CT C 45.000 111.000 CT CT C1 45.000 111.000 CT CT C2 45.000 111.000 CT CT CH1 45.000 111.000 CT CT CH2 45.000 111.000 CT CT CH3 45.000 111.000 CT CT CT 45.000 111.000 N CT C 70.000 111.600 N CT C1 70.000 111.600 N CT C2 70.000 111.600 N CT CH1 70.000 111.600 N CT CH2 70.000 111.600 N CT CH3 70.000 111.600 N CT CT 70.000 111.600 NH1 CT C 70.000 111.600 NH1 CT C1 70.000 111.600 NH1 CT C2 70.000 111.600 NH1 CT CH1 65.000 110.000 NH1 CT CH2 65.000 110.000 NH1 CT CH3 65.000 110.000 NH1 CT CT 65.000 110.000 NT3 CT C 70.000 111.600 NT3 CT C1 70.000 111.600 NT3 CT C2 70.000 111.600 NT3 CT CH1 65.000 110.000 NT3 CT CH2 65.000 110.000 NT3 CT CH3 65.000 110.000 NT3 CT CT 65.000 110.000 NPA CT CH1 65.000 108.000 NPA CT CH1 65.000 108.000 NPA CT CH2 65.000 108.000 NPA CT CH3 65.000 108.000 NPA CT CT 65.000 108.000 NPB CT CH1 65.000 108.000 NPB CT CH2 65.000 108.000 NPB CT CH3 65.000 108.000 NPB CT CT 65.000 108.000 O2 CT C 65.000 109.470 O2 CT C1 65.000 109.470 O2 CT C2 65.000 109.470 O2 CT CH1 65.000 109.470 O2 CT CH2 65.000 109.470 O2 CT CH3 65.000 109.470 O2 CT CT 65.000 109.470 O2 CT NR5 65.000 109.470 O2 CT NR6 65.000 109.470 OH1 CT C 65.000 109.470 OH1 CT C1 65.000 109.470 OH1 CT C2 65.000 109.470 OH1 CT CT 65.000 109.470 OH1 CT CH1 50.000 109.470 OH1 CT CH2 65.000 109.470 OH1 CT CH3 65.000 109.470 OH1 CT OH1 50.000 109.470 OH1 CT O2 50.000 109.470 F CT CT 50.000 109.470 F CT C 50.000 109.470 F CT C1 50.000 109.470 F CT C2 50.000 109.470 F CT CH1 50.000 109.470 F CT CH2 50.000 109.470 F CT CH3 50.000 109.470 F CT CR6 50.000 109.470 F CT F 50.000 109.470 F CT F 50.000 109.470 NS NS NS 60. 180.000 CH1 N C 80.000 121.000 CH2 N C 80.000 127.000 CH3 N C 80.000 127.000 CH1 N C1 80.000 120.000 CH2 N C1 80.000 120.000 CH3 N C1 80.000 120.000 CH1 N C2 80.000 120.000 CH2 N C2 80.000 120.000 CH3 N C2 80.000 120.000 CH1 N CT 80.000 120.000 CH2 N CT 80.000 120.000 CH3 N CT 80.000 120.000 CH1 N CR6 80.000 120.000 CH2 N CR6 80.000 120.000 CH3 N CR6 80.000 120.000 CH2 N CH1 60.000 112.000 CH2 N CH2 60.000 120.000 CH3 N CH2 60.000 120.000 CH3 N CH3 60.000 120.000 CT N C 80.000 121.000 CT N C1 80.000 121.000 CT N C2 80.000 121.000 OC N CR6 60.000 118.500 OC N OC 60.000 123.000 O N CR6 60.000 120.000 O N O 60.000 120.000 OH1 N CH3 60.000 120.000 CH2 NC1 C 80.000 120.000 HNC1 NC1 C 30.000 120.000 HNC1 NC1 CH2 35.000 120.000 CR5 NH1 C 80.000 120.000 CH1 NH1 C 80.000 121.500 CH1 NH1 CH1 80.000 120.000 CH2 NH1 C 80.000 121.500 CH2 NH1 CH1 80.000 120.000 CH2 NH1 CH2 80.000 120.000 CH3 NH1 C 80.000 121.500 CT NH1 C 80.000 121.500 OH1 NH1 C 60.000 120.000 HNH1 NH1 C 30.000 120.000 HNH1 NH1 CR5 30.000 120.000 HNH1 NH1 CH1 35.000 118.500 HNH1 NH1 CH2 35.000 118.500 HNH1 NH1 CH3 35.000 118.500 HNH1 NH1 CT 35.000 118.500 HNH1 NH1 OH1 30.000 120.200 CH2 NC2 CR6 60.000 120.000 CH2 NC2 CH2 60.000 112.000 HNC1 NC2 CH2 35.000 120.000 HNC2 NC2 C 35.000 120.000 HNC2 NC2 CR6 40.000 120.000 HNC2 NC2 CH2 40.000 120.000 HNC2 NC2 HNC2 40.000 120.000 CH2 NH2 CH1 80.000 120.000 CR6 NH2 C 80.000 126.000 HNH2 NH2 C 30.000 120.000 HNH2 NH2 CR6 30.000 120.000 HNH2 NH2 CR66 30.000 120.000 HNH2 NH2 CH1 30.000 120.000 HNH2 NH2 CH2 30.000 120.000 HNH2 NH2 HNH2 40.000 120.000 HNH3 NH3 HNH3 40.000 109.470 CH2 NT3 CR6 40.000 109.470 CH3 NT3 CH2 40.000 109.470 CH3 NT3 CH3 40.000 109.470 OH1 NT3 CH3 40.000 109.470 HNT3 NT3 CH1 35.000 109.470 HNT3 NT3 CH2 35.000 109.470 HNT3 NT3 CT 35.000 109.470 HNT3 NT3 C 35.000 109.470 HNT3 NT3 HNT3 40.000 109.470 CH2 NT CH1 40.000 109.470 CH2 NT CH2 40.000 109.470 CH3 NT CH1 70.000 109.470 CH3 NT CH2 40.000 109.470 CH3 NT CH3 70.000 109.470 C NT C 70.000 109.470 C NT C1 70.000 109.470 C NT CH1 70.000 109.470 C NT CH2 40.000 109.470 C NT CH3 70.000 109.470 C1 NT C 70.000 109.470 C1 NT C1 70.000 109.470 C1 NT CH1 70.000 109.470 C1 NT CH2 40.000 109.470 C1 NT CH3 70.000 109.470 OH1 NT CH3 70.000 109.470 CR5 NPA CR5 70.000 108.000 CH1 NPA CR5 70.000 108.000 CT NPA CR5 70.000 108.000 FE NPA CR5 50.000 126.000 MG NPA CR5 50.000 126.000 CO NPA CR5 50.000 126.000 CO NPA CH1 50.000 126.000 CO NPA CT 50.000 126.000 CR5 NPB CR5 70.000 108.000 CH1 NPB CR5 70.000 108.000 CT NPB CR5 70.000 108.000 FE NPB CR5 50.000 126.000 MG NPB CR5 50.000 126.000 CO NPB CR5 50.000 126.000 CO NPB CH1 50.000 126.000 CO NPB CT 50.000 126.000 CR15 NR5 CR15 70.000 108.000 CR5 NR5 CR15 70.000 108.000 CR56 NR5 CR15 70.000 108.000 CR56 NR5 CR5 70.000 108.000 CR6 NR5 CR15 70.000 108.000 CR6 NR5 CR6 70.000 120.000 CH1 NR5 CR5 70.000 126.000 CH1 NR5 CR15 70.000 126.000 CH1 NR5 CRD5 70.000 126.000 CH1 NR5 CR56 70.000 126.000 CH2 NR5 CR5 70.000 126.000 CH2 NR5 CR15 70.000 126.000 CH2 NR5 CRD5 70.000 126.000 CH2 NR5 CR56 70.000 126.000 CH3 NR5 CR5 70.000 126.000 CH3 NR5 CR15 70.000 126.000 CH3 NR5 CRD5 70.000 126.000 CH3 NR5 CR56 70.000 126.000 CR15 NR15 CR15 60.000 108.000 CR5 NR15 CR15 60.000 108.000 CR5 NR15 CR5 60.000 108.000 CR56 NR15 CR15 60.000 108.000 CR56 NR15 CR5 60.000 108.000 O2 NR15 CR5 60.000 108.000 HNR5 NR15 CR15 30.000 126.000 HNR5 NR15 CR5 30.000 126.000 HNR5 NR15 CR56 30.000 126.000 CR15 NRD5 CR15 70.000 108.000 CR5 NRD5 CR15 70.000 108.000 HNR5 NRD5 CR15 30.000 126.000 CR56 NRD5 CR15 70.000 108.000 CR56 NRD5 CR5 70.000 108.000 CR16 NRD5 CR56 70.000 108.000 FE NRD5 CR15 30.000 126.000 ZN NRD5 CR15 65.000 126.000 CO NRD5 CR15 30.000 126.000 CO NRD5 CR56 30.000 126.000 CR56 NR56 CR6 70.000 120.000 CR56 NR56 CR16 70.000 120.000 CR56 NR56 CR5 70.000 108.000 CR56 NR56 CR15 70.000 108.000 CR6 NR56 CR5 70.000 132.000 CR16 NR56 CR5 70.000 132.000 CR6 NR56 CR15 70.000 132.000 CR16 NR56 CR15 70.000 132.000 CR6 NR6 CR6 70.000 120.000 CR6 NR6 CR16 70.000 120.000 CR6 NR6 CR66 70.000 120.000 CR6 NR6 CR56 70.000 120.000 CR16 NR6 CR16 70.000 120.000 CR16 NR6 CR66 70.000 120.000 CR16 NR6 CR56 70.000 120.000 CR66 NR6 CR66 70.000 120.000 CR66 NR6 CR56 70.000 120.000 CR56 NR6 CR56 70.000 120.000 CH1 NR6 CR6 70.000 120.000 CH1 NR6 CR16 70.000 120.000 CH1 NR6 CR56 70.000 120.000 CH1 NR6 CR66 70.000 120.000 CH2 NR6 CR6 70.000 120.000 CH2 NR6 CR16 70.000 120.000 CH2 NR6 CR66 70.000 120.000 CH2 NR6 CR56 70.000 120.000 CH3 NR6 CR6 70.000 120.000 CH3 NR6 CR16 70.000 120.000 CH3 NR6 CR66 70.000 120.000 CH3 NR6 CR56 70.000 120.000 CR6 NR16 CR6 70.000 120.000 CR16 NR16 CR6 70.000 120.000 CR66 NR16 CR6 70.000 120.000 CR56 NR16 CR6 70.000 120.000 CR16 NR16 CR16 70.000 120.000 CR66 NR16 CR16 70.000 120.000 CR56 NR16 CR16 70.000 120.000 HNR6 NR16 CR56 30.000 120.000 HNR6 NR16 CR16 30.000 120.000 HNR6 NR16 CR6 30.000 120.000 HNR6 NR16 CR66 30.000 120.000 CR16 NRD6 CR56 70.000 120.000 CR6 NRD6 CR56 70.000 120.000 CR6 NRD6 CR16 70.000 120.000 CR6 NRD6 CR6 70.000 120.000 CR16 NRD6 CR16 70.000 120.000 CR66 NRD6 CR6 70.000 120.000 CR66 NRD6 CR16 70.000 120.000 CR66 NRD6 CR66 70.000 120.000 CR15 O CR15 100.000 108.000 CH1 O CH1 100.000 120.000 CH2 O C 100.000 111.800 CH2 O CH1 100.000 120.000 CH3 O C 100.000 111.800 FE O FE 100.000 120.000 CR5 O2 CR15 100.000 108.000 CR15 O2 CR15 100.000 108.000 CR5 O2 CR55 100.000 108.000 CR55 O2 CR15 100.000 108.000 CR5 O2 CR5 100.000 108.000 CH1 O2 CH1 100.000 111.800 CH2 O2 CH2 100.000 111.800 CH1 O2 CH2 100.000 111.800 CH3 O2 CH2 100.000 111.800 CH3 O2 CH1 100.000 111.800 CT O2 CH2 100.000 111.800 CT O2 CH1 100.000 111.800 C O2 C 100.000 111.800 C1 O2 C 100.000 111.800 CH1 O2 C 100.000 111.800 CH3 O2 C 100.000 120.000 CH2 O2 CR6 100.000 120.000 CH3 O2 CR6 100.000 120.000 CR6 O2 CR6 100.000 120.000 CR6 O2 CR16 100.000 120.000 CR16 O2 CR16 100.000 120.000 CR66 O2 CR66 100.000 120.000 CR6 O2 CR66 100.000 120.000 CR16 O2 CR66 100.000 120.000 NR15 O2 CR5 100.000 108.000 NR15 O2 CR15 100.000 108.000 OH1 O2 CH1 100.000 111.800 HOH1 OH1 C 50.000 109.470 HOH1 OH1 CR15 50.000 120.000 HOH1 OH1 CR6 50.000 109.470 HOH1 OH1 CR66 50.000 109.470 HOH1 OH1 CH1 35.000 109.470 HOH1 OH1 CH2 35.000 109.470 HOH1 OH1 CH3 35.000 109.470 HOH1 OH1 CT 35.000 109.470 HOH1 OH1 NH1 35.000 120.000 HOH1 OH1 NT3 35.000 109.470 HOH1 OH1 NT 35.000 109.470 HOH1 OH1 N 35.000 109.470 HOH2 OH2 HOH2 55.000 104.500 HOHA OHA HOHA 55.000 104.500 HOHB OHB HOHB 55.000 104.500 HOHC OHC HOHC 55.000 104.500 P OC2 CR15 100.000 120.500 P OC2 CH1 100.000 120.500 P OC2 CH2 100.000 120.500 P OC2 P 100.000 120.500 P O2 CR15 100.000 120.500 P O2 CH1 100.000 120.500 P O2 CH2 100.000 120.500 P O2 P 100.000 120.500 P OP CH1 100.000 120.500 O2 P O2 45.000 102.600 OP P O2 100.000 108.200 OC2 P OC2 45.000 102.600 OP P OC2 100.000 108.200 OP P OP 140.000 119.900 CR6 S CR6 50.000 120.000 CH3 S CH2 50.000 99.500 CH3 S CH3 50.000 120.000 OS S CR6 100.000 120.000 OS S OS 140.000 109.470 OS S CH2 140.000 109.470 O S CH3 100.000 120.000 S S CH2 50.000 104.200 HSH1 SH1 CH2 35.000 96.000 HSH1 SH1 CSP 35.000 96.000 NPA FE NPA 50.000 180.000 NPB FE NPA 50.000 90.000 NPB FE NPB 50.000 180.000 NRD5 FE NPA 50.000 115.000 NRD5 FE NPB 50.000 115.000 NPA MG NPA 50.000 180.000 NPB MG NPA 50.000 90.000 NPB MG NPB 50.000 180.000 OB B CH1 50. 120.000 OB B OB 50. 120.000 NPA CO C 50.000 90.000 NPB CO C 50.000 90.000 NPA CO CH3 50.000 90.000 NPA CO NPA 50.000 180.000 NPB CO CH3 50.000 90.000 NPB CO NPA 50.000 90.000 NPB CO NPB 50.000 180.000 NRD5 CO NPA 50.000 90.000 NRD5 CO NPB 50.000 90.000 NRD5 ZN NRD5 50.000 109.470 OHA MG OHA 50. 180.000 OHB MG OHB 50. 180.000 OHC MG OHC 50. 180.000 OHA MG OHB 50. 90.000 OHA MG OHC 50. 90.000 OHB MG OHA 50. 90.000 OHB MG OHC 50. 90.000 OHC MG OHA 50. 90.000 OHC MG OHB 50. 90.000 MG OHA HOHA 50. 109.470 MG OHB HOHB 50. 109.470 MG OHC HOHC 50. 109.470 # . B . . 120.0 . B3 . . 120.0 . B4 . . 109.47 . F . . . . NA . . 90.0 . MG . . 90.0 . CL . . 120.0 . CA . . 90.0 . V . . . . MN . . 90.0 . FE . . 90.0 . CO . . 90.0 . CU . . 90.0 . ZN . . 109.5 . BR . . . . CD . . . . I . . . . PB . . . . HG . . . . U . . . . W . . . . Y . . . . K . . 90.0 . SI . . 109.5 . AL . . . . GD . . . . NI . . 90.0 . SR . . . . IN . . . . HO . . . . YB . . 90.0 . TE . . 90.0 . LI . . 90.0 . RB . . 90.0 . BA . . . . CS . . . . SM . . . . TL . . . . PT . . 90.0 . BE . . 120.0 . SE . . 98.0 # . CSP . . 180.0 . C . . 120.0 . C1 . . 120.0 . C2 . . 120.0 . CR1 . . 120.0 . CR2 . . 120.0 . CR1H . . 120.0 . CR15 . . 108.0 . CR5 . . 108.0 . CR56 . . 120.0 . CR55 . . 108.0 . CR16 . . 120.0 . CR6 . . 120.0 . CR66 . . 120.0 . CH1 . . 109.5 . CH2 . . 109.5 . CH3 . . 109.5 . CT . . 109.5 # . NS . . 180.0 . N . . 120.0 . NC1 . . 120.0 . NH1 . . 120.0 . NC2 . . 120.0 . NH2 . . 120.0 . NC3 . . 120.0 . NT . . 109.5 . NT1 . . 109.5 . NT2 . . 109.5 . NT3 . . 109.5 . NPA . . 120.0 . NPB . . 120.0 . NR5 . . 108.0 . NR15 . . 108.0 . NRD5 . . 108.0 . NR56 . . 120.0 . NR6 . . 120.0 . NR66 . . 120.0 . NR16 . . 120.0 . NRD6 . . 120.0 # . OS . . 120.0 . O . . 120.0 . O2 . . 120.0 . OH1 . . 120.0 . OH2 . . 120.0 . OHA . . 120.0 . OHB . . 120.0 . OHC . . 120.0 . OC2 . . 120.0 . OC . . 120.0 . OP . . 120.0 . OB . . 120.0 # . P . . 109.5 . PS . . 109.5 . S . . 90.0 . SH1 . . 109.5 . ST . . 109.5 . MO . . 90.0 # . H . . 109.5 # # --- TORSIONS --- # loop_ _lib_tors.atom_type_1 _lib_tors.atom_type_2 _lib_tors.atom_type_3 _lib_tors.atom_type_4 _lib_tors.label _lib_tors.const _lib_tors.angle _lib_tors.period # # _atom_type atomic chemical type # _const Constant KPHI # _period NPH number of minima in the function # _angle angle DELTA # PHI - actual angle # # ENERGY = KPHI * ( 1 + COS( NPH * PHI - DELTA) ) # . CH1 NH1 . . 0.000 0.000 3 # AMBER . C CH1 . . 0.000 180.000 3 # AMBER . CH2 NH1 . . 0.000 0.000 3 # AMBER . C CH2 . . 0.000 180.000 3 # AMBER . CH1 N . . 0.000 0.000 3 # AMBER . C NH1 . . 10.000 180.000 2 # AMBER . C N . . 10.000 180.000 2 # AMBER . CH1 CH2 . . 2.000 0.000 3 # AMBER . CH1 CH1 . . 2.000 0.000 3 # AMBER . CH2 CH2 . . 2.000 0.000 3 # AMBER . CH2 NC1 . . 0.000 0.000 4 # AMBER . C NC1 . . 6.800 180.000 2 # AMBER . C NH2 . . 10.000 180.000 2 # AMBER . CH2 CR5 . . 0.000 0.000 2 # AMBER . CH2 CR6 . . 0.000 0.000 2 # AMBER . CR16 CR6 . . 5.300 0.000 2 # AMBER . CR16 CR16 . . 5.300 0.000 2 # AMBER . CR5 CR15 . . 17.900 0.000 2 # AMBER (ave.) . CR5 CR56 . . 2.400 180.000 2 # AMBER . CR56 CR56 . . 4.400 180.000 2 # AMBER . CR56 CR16 . . 5.300 180.000 2 # AMBER . CR15 NR15 . . 7.700 0.000 2 # AMBER (ave.) . CR15 NRD5 . . 7.400 0.000 2 # AMBER (ave.) . CR5 NRD5 . . 4.800 0.000 2 # AMBER . CR5 NR15 . . 5.600 0.000 2 # AMBER . CR56 NR15 . . 6.100 180.000 2 # AMBER . CR5 NPA . . 8.200 0.000 2 . CR5 NPB . . 8.200 0.000 2 . CR5 CR5 . . 12.500 0.000 2 . CR15 NR5 . . 12.500 180.000 2 . CR56 CR6 . . 12.500 180.000 2 . CR56 NRD5 . . 12.500 180.000 2 . CR56 NR5 . . 12.500 180.000 2 . CR56 NRD6 . . 12.500 180.000 2 . CR56 NR16 . . 12.500 180.000 2 . CR56 NR6 . . 12.500 180.000 2 . CR16 NR6 . . 12.500 0.000 2 . CR16 NR16 . . 12.500 0.000 2 . CR16 NRD6 . . 12.500 0.000 2 . CR16 CR66 . . 12.500 180.000 2 . CR6 CR6 . . 12.500 0.000 2 . CR6 NR6 . . 12.500 0.000 2 . CR6 NR16 . . 12.500 0.000 2 . CR6 NRD6 . . 12.500 0.000 2 . CR6 CR66 . . 12.500 180.000 2 . CR66 NRD6 . . 12.500 180.000 2 . CR66 NR16 . . 12.500 180.000 2 . CR66 NR6 . . 12.500 180.000 2 . S S . . 3.500 0.000 2 # AMBER (CHARMM is 4.0) . S CH2 . . 1.000 0.000 3 # AMBER (CHARMM is 1.2/2) # # --- VDW contacts --- # loop_ _lib_vdw.atom_type_1 _lib_vdw.atom_type_2 _lib_vdw.energy_min _lib_vdw.radius_min _lib_vdw.H_flag # # _atom_type atomic chemical type # _energy_min EPSij minimum of energy parameter # _radius_min Rmin radius of the minimum of energy parameter # Rij - actual distance # _H_flag "h" - the parameters for atoms with hydrogens # # Lennard-Jones potential # # ENERGY = EPSij * ( (Rmin/Rij)**12 - 2 * (Rmin/Rij)**6 ) # C C -0.19686 3.600 . C C -0.19686 3.600 h CR16 C -0.20720 3.700 h CR16 CR16 -0.21907 3.800 h CH1 C -0.13206 3.600 . CH1 C -0.16242 3.650 h CH1 CR16 -0.17116 3.750 h CH1 CH1 -0.09011 3.600 . CH1 CH1 -0.13540 3.700 h CH2 C -0.19107 3.700 h CH2 CR16 -0.20184 3.800 h CH2 CH1 -0.15901 3.750 h CH2 CH2 -0.18709 3.800 h CH3 C -0.21258 3.750 h CH3 CR16 -0.22508 3.850 h CH3 CH1 -0.17680 3.800 h CH3 CH2 -0.20835 3.850 h CH3 CH3 -0.23233 3.900 h N C -0.21191 3.400 h N CR16 -0.22057 3.500 h N CH1 -0.17646 3.450 h N CH2 -0.20572 3.500 h N CH3 -0.22725 3.550 h N N -0.23797 3.200 h NH1 C -0.21191 3.400 . NH1 C -0.24248 3.450 h NH1 CR16 -0.25307 3.550 h NH1 CH1 -0.14490 3.400 . NH1 CH1 -0.20175 3.500 h NH1 CH2 -0.23565 3.550 h NH1 CH3 -0.26072 3.600 h NH1 N -0.26996 3.250 h NH1 NH1 -0.23797 3.200 . NH1 NH1 -0.30684 3.300 h NH2 C -0.26649 3.500 h NH2 CR16 -0.27886 3.600 h NH2 CH1 -0.22168 3.550 h NH2 CH2 -0.25935 3.600 h NH2 CH3 -0.28735 3.650 h NH2 N -0.29449 3.300 h NH2 NH1 -0.33528 3.350 h NH2 NH2 -0.36694 3.400 h NT3 C -0.29928 3.550 h NT3 CR16 -0.31400 3.650 h NT3 CH1 -0.24862 3.600 h NT3 CH2 -0.29143 3.650 h NT3 CH3 -0.32341 3.700 h NT3 N -0.32774 3.350 h NT3 NH1 -0.37386 3.400 h NT3 NH2 -0.40986 3.450 h NT3 NT3 -0.45871 3.500 h O C -0.17103 3.400 . O C -0.17103 3.400 h O CR16 -0.17789 3.500 h O CH1 -0.11796 3.400 . O CH1 -0.14333 3.450 h O CH2 -0.16677 3.500 h O CH3 -0.18401 3.550 h O N -0.19395 3.200 h O NH1 -0.19395 3.200 . O NH1 -0.21971 3.250 h O NH2 -0.23942 3.300 h O NT3 -0.26598 3.350 h O O -0.15880 3.200 . O O -0.15880 3.200 h OH1 C -0.21481 3.450 h OH1 CR16 -0.22411 3.550 h OH1 CH1 -0.17939 3.500 h OH1 CH2 -0.20929 3.550 h OH1 CH3 -0.23140 3.600 h OH1 N -0.24051 3.250 h OH1 NH1 -0.27314 3.300 h OH1 NH2 -0.29828 3.350 h OH1 NT3 -0.33226 3.400 h OH1 O -0.19625 3.250 h OH1 OH1 -0.24350 3.300 h OH2 C -0.19704 3.500 h OH2 CR16 -0.20607 3.600 h OH2 CH1 -0.16475 3.550 h OH2 CH2 -0.19244 3.600 h OH2 CH3 -0.21302 3.650 h OH2 N -0.21946 3.300 h OH2 NH1 -0.24957 3.350 h OH2 NH2 -0.27291 3.400 h OH2 NT3 -0.30439 3.450 h OH2 O -0.17907 3.300 h OH2 OH1 -0.22249 3.350 h OH2 OH2 -0.20356 3.400 h OC C -0.35278 3.400 . OC C -0.35278 3.400 h OC CR16 -0.36787 3.500 h OC CH1 -0.23607 3.400 . OC CH1 -0.28913 3.450 h OC CH2 -0.33872 3.500 h OC CH3 -0.37526 3.550 h OC N -0.38663 3.200 h OC NH1 -0.38663 3.200 . OC NH1 -0.44019 3.250 h OC NH2 -0.48139 3.300 h OC NT3 -0.53814 3.350 h OC O -0.31166 3.200 . OC O -0.31166 3.200 h OC OH1 -0.38969 3.250 h OC OH2 -0.35558 3.300 h OC OC -0.64573 3.200 . OC OC -0.64573 3.200 h HCH C -0.02750 3.268 . HCH CH1 -0.01917 3.268 . HCH NH1 -0.03204 3.068 . HCH O -0.02638 3.068 . HCH OC -0.05080 3.068 . HCH HCH -0.00446 2.936 . HNH1 C -0.05419 2.600 . HNH1 CH1 -0.03869 2.600 . HNH1 NH1 -0.07179 2.400 . HNH1 O -0.05989 2.400 . HNH1 OC -0.11041 2.400 . HNH1 HCH -0.01111 2.268 . HNH1 HNH1 -0.04974 1.600 . P C -0.19058 3.900 . P C -0.19058 3.900 h P CR16 -0.20265 4.000 h P CH1 -0.13137 3.900 . P CH1 -0.16143 3.950 h P CH2 -0.18991 4.000 h P CH3 -0.21178 4.050 h P N -0.20588 3.700 h P NH1 -0.20588 3.700 . P NH1 -0.23617 3.750 h P NH2 -0.26052 3.800 h P NT3 -0.29289 3.850 h P O -0.16851 3.700 . P O -0.16851 3.700 h P OH1 -0.21091 3.750 h P OH2 -0.19480 3.800 h P OC -0.33107 3.700 . P OC -0.33107 3.700 h P HCH -0.02703 3.568 . P HNH1 -0.04873 2.900 . P P -0.19972 4.200 . P P -0.19972 4.200 h S C -0.34629 3.700 . S C -0.34629 3.700 h S CR16 -0.36552 3.800 h S CH1 -0.23662 3.700 . S CH1 -0.29025 3.750 h S CH2 -0.34077 3.800 h S CH3 -0.37899 3.850 h S N -0.37696 3.500 h S NH1 -0.37696 3.500 . S NH1 -0.43109 3.550 h S NH2 -0.47392 3.600 h S NT3 -0.53147 3.650 h S O -0.30712 3.500 . S O -0.30712 3.500 h S OH1 -0.38398 3.550 h S OH2 -0.35307 3.600 h S OC -0.61302 3.500 . S OC -0.61302 3.500 h S HCH -0.04961 3.368 . S HNH1 -0.09586 2.700 . S P -0.34961 4.000 . S P -0.34961 4.000 h S S -0.62416 3.800 . S S -0.62416 3.800 h SH1 C -0.31950 3.750 h SH1 CR16 -0.33795 3.850 h SH1 CH1 -0.26808 3.800 h SH1 CH2 -0.31507 3.850 h SH1 CH3 -0.35076 3.900 h SH1 N -0.34620 3.550 h SH1 NH1 -0.39639 3.600 h SH1 NH2 -0.43628 3.650 h SH1 NT3 -0.48980 3.700 h SH1 O -0.28206 3.550 h SH1 OH1 -0.35307 3.600 h SH1 OH2 -0.32503 3.650 h SH1 OC -0.56301 3.550 h SH1 P -0.32450 4.050 h SH1 S -0.57707 3.850 h SH1 SH1 -0.53408 3.900 h FE C -0.00130 2.450 . FE C -0.00130 2.450 h FE CR16 -0.00129 2.550 h FE CH1 -0.00078 2.450 . FE CH1 -0.00095 2.500 h FE CH2 -0.00111 2.550 h FE CH3 -0.00121 2.600 h FE N -0.00147 2.250 h FE NH1 -0.00147 2.250 . FE NH1 -0.00164 2.300 h FE NH2 -0.00174 2.350 h FE NT3 -0.00192 2.400 h FE O -0.00113 2.250 . FE O -0.00113 2.250 h FE OH1 -0.00141 2.300 h FE OH2 -0.00124 2.350 h FE OC -0.00281 2.250 . FE OC -0.00281 2.250 h FE HCH -0.00019 2.118 . FE HNH1 -0.00084 1.450 . FE P -0.00086 2.750 . FE P -0.00086 2.750 h FE S -0.00189 2.550 . FE S -0.00189 2.550 h FE SH1 -0.00168 2.600 h FE FE -0.00019 1.300 . FE FE -0.00019 1.300 h # # --- H-BONDS --- # loop_ _lib_hbond.atom_type_1 _lib_hbond.atom_type_2 _lib_hbond.min _lib_hbond.dist # # _atom_type atomic chemical type # _hbond_min EPSHij energy at minimum # _hbond_dist RHmin distance at minimum of energy # RHij - actual distance # # ENERGY = EPSHij * ( (RHmin/RHij)**12 - 2 * (RHmin/RHij)**10 ) # NRD5 NH1 -1.500 2.850 NRD5 NT3 -1.500 2.850 O NH1 -1.500 2.850 O NT3 -1.500 2.850 OH1 NH1 -1.500 2.850 OH1 NT3 -1.500 2.850 OH1 NRD5 -1.500 2.850 OH1 O -1.500 2.850 OH1 OH1 -1.500 2.850 OH2 NH1 -1.500 2.850 OH2 NT3 -1.500 2.850 OH2 NRD5 -2.000 2.750 OH2 O -2.000 2.750 OH2 OH1 -2.000 2.750 OH2 OH2 -2.500 2.800 OC NH1 -1.500 2.850 OC NT3 -10.000 2.500 OC OH1 -1.500 2.850 OC OH2 -2.000 2.750 HNT3 NRD5 -1.500 1.850 HNT3 O -1.500 1.850 HNT3 OH1 -1.500 1.850 HNT3 OH2 -1.500 1.850 HNT3 OC -10.000 1.500 HNH1 NRD5 -1.500 1.850 HNH1 O -1.500 1.850 HNH1 OH1 -1.500 1.850 HNH1 OH2 -1.500 1.850 HNH1 OC -1.500 1.850 HNH1 HNH1 0.000 0.000 HOH1 NRD5 -1.500 1.850 HOH1 O -1.500 1.850 HOH1 OH1 -1.500 1.850 HOH1 OH2 -1.500 1.850 HOH1 OC -1.500 1.850 HOH1 HNH1 0.000 0.000 HOH1 HOH1 0.000 0.000 HOH2 NRD5 -2.000 1.750 HOH2 O -2.000 1.750 HOH2 OH1 -2.000 1.750 HOH2 OH2 -2.500 1.800 HOH2 OC -2.000 1.750 HOH2 HNH1 0.000 0.000 HOH2 HOH1 0.000 0.000 # -----------------------------------------------------------------------