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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
IBD IBD '2-amino-4-{2,4-dichloro-5-[2-(diethy' non-polymer 56 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IBD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
IBD CLAG CL CL 0.000 0.000 0.000 0.000
IBD CAX C CR6 0.000 -1.285 -0.413 1.091
IBD CAH C CR16 0.000 -1.043 -1.257 2.157
IBD HAH H H 0.000 -0.050 -1.661 2.310
IBD CBA C CR6 0.000 -2.566 0.107 0.892
IBD CAI C CR16 0.000 -3.594 -0.228 1.773
IBD HAI H H 0.000 -4.589 0.173 1.623
IBD CAY C CR6 0.000 -3.341 -1.074 2.838
IBD CAW C CR6 0.000 -2.063 -1.588 3.030
IBD CLAF CL CL 0.000 -1.750 -2.649 4.367
IBD OAS O O2 0.000 -4.342 -1.403 3.698
IBD CAN C CH2 0.000 -5.629 -0.838 3.441
IBD HAN H H 0.000 -5.974 -1.153 2.454
IBD HANA H H 0.000 -5.561 0.251 3.471
IBD CAO C CH2 0.000 -6.617 -1.319 4.506
IBD HAO H H 0.000 -6.616 -2.410 4.537
IBD HAOA H H 0.000 -7.620 -0.964 4.257
IBD NBE N NT 0.000 -6.220 -0.789 5.817
IBD CAM C CH2 0.000 -6.823 -1.571 6.905
IBD HAM H H 0.000 -6.643 -2.634 6.732
IBD HAMA H H 0.000 -7.899 -1.385 6.933
IBD CAC C CH3 0.000 -6.197 -1.156 8.239
IBD HACB H H 0.000 -6.372 -0.124 8.409
IBD HACA H H 0.000 -6.630 -1.719 9.027
IBD HAC H H 0.000 -5.152 -1.335 8.214
IBD CAL C CH2 0.000 -6.567 0.633 5.937
IBD HAL H H 0.000 -6.185 1.175 5.070
IBD HALA H H 0.000 -6.118 1.040 6.846
IBD CAB C CH3 0.000 -8.087 0.784 6.006
IBD HABB H H 0.000 -8.449 0.349 6.903
IBD HABA H H 0.000 -8.345 1.812 5.987
IBD HAB H H 0.000 -8.532 0.296 5.176
IBD C6 C CR6 0.000 -2.831 1.012 -0.249
IBD N1 N NRD6 0.000 -2.033 2.041 -0.491
IBD C5 C CR56 0.000 -3.947 0.787 -1.106
IBD CAJ C CR15 0.000 -4.923 -0.214 -1.064
IBD HAJ H H 0.000 -4.924 -0.988 -0.306
IBD CAZ C CR5 0.000 -5.856 -0.152 -2.023
IBD CAU C C 0.000 -6.968 -1.098 -2.167
IBD OAE O O 0.000 -7.090 -2.019 -1.381
IBD NAR N NH1 0.000 -7.855 -0.945 -3.170
IBD HNAR H H 0.000 -7.754 -0.181 -3.822
IBD CAK C CH2 0.000 -8.966 -1.889 -3.314
IBD HAK H H 0.000 -9.581 -1.868 -2.412
IBD HAKA H H 0.000 -8.570 -2.897 -3.460
IBD CAA C CH3 0.000 -9.818 -1.495 -4.523
IBD HAAB H H 0.000 -9.224 -1.516 -5.401
IBD HAAA H H 0.000 -10.624 -2.176 -4.629
IBD HAA H H 0.000 -10.203 -0.516 -4.384
IBD SAT S S2 0.000 -5.563 1.216 -3.084
IBD C4 C CR56 0.000 -4.137 1.684 -2.169
IBD N3 N NRD6 0.000 -3.278 2.694 -2.331
IBD C2 C CR6 0.000 -2.257 2.860 -1.510
IBD NAD N NH2 0.000 -1.395 3.921 -1.719
IBD HNAA H H 0.000 -1.544 4.562 -2.492
IBD HNAD H H 0.000 -0.602 4.071 -1.102
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
IBD CLAG n/a CAX START
IBD CAX CLAG CBA .
IBD CAH CAX HAH .
IBD HAH CAH . .
IBD CBA CAX C6 .
IBD CAI CBA CAY .
IBD HAI CAI . .
IBD CAY CAI OAS .
IBD CAW CAY CLAF .
IBD CLAF CAW . .
IBD OAS CAY CAN .
IBD CAN OAS CAO .
IBD HAN CAN . .
IBD HANA CAN . .
IBD CAO CAN NBE .
IBD HAO CAO . .
IBD HAOA CAO . .
IBD NBE CAO CAL .
IBD CAM NBE CAC .
IBD HAM CAM . .
IBD HAMA CAM . .
IBD CAC CAM HAC .
IBD HACB CAC . .
IBD HACA CAC . .
IBD HAC CAC . .
IBD CAL NBE CAB .
IBD HAL CAL . .
IBD HALA CAL . .
IBD CAB CAL HAB .
IBD HABB CAB . .
IBD HABA CAB . .
IBD HAB CAB . .
IBD C6 CBA C5 .
IBD N1 C6 . .
IBD C5 C6 CAJ .
IBD CAJ C5 CAZ .
IBD HAJ CAJ . .
IBD CAZ CAJ SAT .
IBD CAU CAZ NAR .
IBD OAE CAU . .
IBD NAR CAU CAK .
IBD HNAR NAR . .
IBD CAK NAR CAA .
IBD HAK CAK . .
IBD HAKA CAK . .
IBD CAA CAK HAA .
IBD HAAB CAA . .
IBD HAAA CAA . .
IBD HAA CAA . .
IBD SAT CAZ C4 .
IBD C4 SAT N3 .
IBD N3 C4 C2 .
IBD C2 N3 NAD .
IBD NAD C2 HNAD .
IBD HNAA NAD . .
IBD HNAD NAD . END
IBD N1 C2 . ADD
IBD C4 C5 . ADD
IBD CAH CAW . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
IBD N1 C2 double 1.350 0.020
IBD N1 C6 single 1.350 0.020
IBD C2 N3 single 1.350 0.020
IBD NAD C2 single 1.355 0.020
IBD N3 C4 double 1.355 0.020
IBD C4 C5 single 1.490 0.020
IBD C4 SAT single 1.695 0.020
IBD C5 C6 double 1.490 0.020
IBD CAJ C5 single 1.440 0.020
IBD C6 CBA single 1.487 0.020
IBD CAA CAK single 1.513 0.020
IBD CAB CAL single 1.513 0.020
IBD CAC CAM single 1.513 0.020
IBD OAE CAU double 1.220 0.020
IBD CLAF CAW single 1.795 0.020
IBD CAX CLAG single 1.795 0.020
IBD CAH CAW double 1.390 0.020
IBD CAH CAX single 1.390 0.020
IBD CAY CAI double 1.390 0.020
IBD CAI CBA single 1.390 0.020
IBD CAZ CAJ double 1.387 0.020
IBD CAK NAR single 1.450 0.020
IBD CAL NBE single 1.469 0.020
IBD CAM NBE single 1.469 0.020
IBD CAO CAN single 1.524 0.020
IBD CAN OAS single 1.426 0.020
IBD NBE CAO single 1.469 0.020
IBD NAR CAU single 1.330 0.020
IBD OAS CAY single 1.370 0.020
IBD SAT CAZ single 1.745 0.020
IBD CAU CAZ single 1.490 0.020
IBD CAW CAY single 1.487 0.020
IBD CBA CAX double 1.487 0.020
IBD HAA CAA single 1.059 0.020
IBD HAAA CAA single 1.059 0.020
IBD HAAB CAA single 1.059 0.020
IBD HAB CAB single 1.059 0.020
IBD HABA CAB single 1.059 0.020
IBD HABB CAB single 1.059 0.020
IBD HAC CAC single 1.059 0.020
IBD HACA CAC single 1.059 0.020
IBD HACB CAC single 1.059 0.020
IBD HNAD NAD single 1.010 0.020
IBD HNAA NAD single 1.010 0.020
IBD HAH CAH single 1.083 0.020
IBD HAI CAI single 1.083 0.020
IBD HAJ CAJ single 1.083 0.020
IBD HAK CAK single 1.092 0.020
IBD HAKA CAK single 1.092 0.020
IBD HAL CAL single 1.092 0.020
IBD HALA CAL single 1.092 0.020
IBD HAM CAM single 1.092 0.020
IBD HAMA CAM single 1.092 0.020
IBD HAN CAN single 1.092 0.020
IBD HANA CAN single 1.092 0.020
IBD HAO CAO single 1.092 0.020
IBD HAOA CAO single 1.092 0.020
IBD HNAR NAR single 1.010 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
IBD CLAG CAX CAH 120.000 3.000
IBD CLAG CAX CBA 120.000 3.000
IBD CAH CAX CBA 120.000 3.000
IBD CAX CAH HAH 120.000 3.000
IBD CAX CAH CAW 120.000 3.000
IBD HAH CAH CAW 120.000 3.000
IBD CAX CBA CAI 120.000 3.000
IBD CAX CBA C6 120.000 3.000
IBD CAI CBA C6 120.000 3.000
IBD CBA CAI HAI 120.000 3.000
IBD CBA CAI CAY 120.000 3.000
IBD HAI CAI CAY 120.000 3.000
IBD CAI CAY CAW 120.000 3.000
IBD CAI CAY OAS 120.000 3.000
IBD CAW CAY OAS 120.000 3.000
IBD CAY CAW CLAF 120.000 3.000
IBD CAY CAW CAH 120.000 3.000
IBD CLAF CAW CAH 120.000 3.000
IBD CAY OAS CAN 120.000 3.000
IBD OAS CAN HAN 109.470 3.000
IBD OAS CAN HANA 109.470 3.000
IBD OAS CAN CAO 109.470 3.000
IBD HAN CAN HANA 107.900 3.000
IBD HAN CAN CAO 109.470 3.000
IBD HANA CAN CAO 109.470 3.000
IBD CAN CAO HAO 109.470 3.000
IBD CAN CAO HAOA 109.470 3.000
IBD CAN CAO NBE 109.470 3.000
IBD HAO CAO HAOA 107.900 3.000
IBD HAO CAO NBE 109.470 3.000
IBD HAOA CAO NBE 109.470 3.000
IBD CAO NBE CAM 109.470 3.000
IBD CAO NBE CAL 109.470 3.000
IBD CAM NBE CAL 109.470 3.000
IBD NBE CAM HAM 109.470 3.000
IBD NBE CAM HAMA 109.470 3.000
IBD NBE CAM CAC 109.500 3.000
IBD HAM CAM HAMA 107.900 3.000
IBD HAM CAM CAC 109.470 3.000
IBD HAMA CAM CAC 109.470 3.000
IBD CAM CAC HACB 109.470 3.000
IBD CAM CAC HACA 109.470 3.000
IBD CAM CAC HAC 109.470 3.000
IBD HACB CAC HACA 109.470 3.000
IBD HACB CAC HAC 109.470 3.000
IBD HACA CAC HAC 109.470 3.000
IBD NBE CAL HAL 109.470 3.000
IBD NBE CAL HALA 109.470 3.000
IBD NBE CAL CAB 109.500 3.000
IBD HAL CAL HALA 107.900 3.000
IBD HAL CAL CAB 109.470 3.000
IBD HALA CAL CAB 109.470 3.000
IBD CAL CAB HABB 109.470 3.000
IBD CAL CAB HABA 109.470 3.000
IBD CAL CAB HAB 109.470 3.000
IBD HABB CAB HABA 109.470 3.000
IBD HABB CAB HAB 109.470 3.000
IBD HABA CAB HAB 109.470 3.000
IBD CBA C6 N1 120.000 3.000
IBD CBA C6 C5 120.000 3.000
IBD N1 C6 C5 120.000 3.000
IBD C6 N1 C2 120.000 3.000
IBD C6 C5 CAJ 132.000 3.000
IBD C6 C5 C4 120.000 3.000
IBD CAJ C5 C4 120.000 3.000
IBD C5 CAJ HAJ 108.000 3.000
IBD C5 CAJ CAZ 108.000 3.000
IBD HAJ CAJ CAZ 126.000 3.000
IBD CAJ CAZ CAU 126.000 3.000
IBD CAJ CAZ SAT 108.000 3.000
IBD CAU CAZ SAT 108.000 3.000
IBD CAZ CAU OAE 120.500 3.000
IBD CAZ CAU NAR 120.000 3.000
IBD OAE CAU NAR 123.000 3.000
IBD CAU NAR HNAR 120.000 3.000
IBD CAU NAR CAK 121.500 3.000
IBD HNAR NAR CAK 118.500 3.000
IBD NAR CAK HAK 109.470 3.000
IBD NAR CAK HAKA 109.470 3.000
IBD NAR CAK CAA 112.000 3.000
IBD HAK CAK HAKA 107.900 3.000
IBD HAK CAK CAA 109.470 3.000
IBD HAKA CAK CAA 109.470 3.000
IBD CAK CAA HAAB 109.470 3.000
IBD CAK CAA HAAA 109.470 3.000
IBD CAK CAA HAA 109.470 3.000
IBD HAAB CAA HAAA 109.470 3.000
IBD HAAB CAA HAA 109.470 3.000
IBD HAAA CAA HAA 109.470 3.000
IBD CAZ SAT C4 91.600 3.000
IBD SAT C4 N3 120.000 3.000
IBD SAT C4 C5 120.000 3.000
IBD N3 C4 C5 120.000 3.000
IBD C4 N3 C2 120.000 3.000
IBD N3 C2 NAD 120.000 3.000
IBD N3 C2 N1 120.000 3.000
IBD NAD C2 N1 120.000 3.000
IBD C2 NAD HNAA 120.000 3.000
IBD C2 NAD HNAD 120.000 3.000
IBD HNAA NAD HNAD 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
IBD CONST_1 CLAG CAX CAH CAW 180.000 0.000 0
IBD CONST_2 CAX CAH CAW CAY 0.000 0.000 0
IBD CONST_3 CLAG CAX CBA C6 0.000 0.000 0
IBD CONST_4 CAX CBA CAI CAY 0.000 0.000 0
IBD CONST_5 CBA CAI CAY OAS 180.000 0.000 0
IBD CONST_6 CAI CAY CAW CLAF 180.000 0.000 0
IBD var_1 CAI CAY OAS CAN -0.020 20.000 1
IBD var_2 CAY OAS CAN CAO -179.985 20.000 1
IBD var_3 OAS CAN CAO NBE 65.206 20.000 3
IBD var_4 CAN CAO NBE CAL 75.936 20.000 1
IBD var_5 CAO NBE CAM CAC 169.978 20.000 1
IBD var_6 NBE CAM CAC HAC -59.961 20.000 3
IBD var_7 CAO NBE CAL CAB 69.171 20.000 1
IBD var_8 NBE CAL CAB HAB -53.906 20.000 3
IBD CONST_7 CAX CBA C6 C5 180.000 0.000 0
IBD CONST_8 CBA C6 N1 C2 180.000 0.000 0
IBD CONST_9 C6 N1 C2 N3 0.000 0.000 0
IBD CONST_10 CBA C6 C5 CAJ 0.000 0.000 0
IBD CONST_11 C6 C5 CAJ CAZ 180.000 0.000 0
IBD CONST_12 C5 CAJ CAZ SAT 0.000 0.000 0
IBD var_9 CAJ CAZ CAU NAR -179.991 20.000 1
IBD CONST_13 CAZ CAU NAR CAK 180.000 0.000 0
IBD var_10 CAU NAR CAK CAA -179.981 20.000 3
IBD var_11 NAR CAK CAA HAA -59.948 20.000 3
IBD CONST_14 CAJ CAZ SAT C4 0.000 0.000 0
IBD CONST_15 CAZ SAT C4 N3 180.000 0.000 0
IBD CONST_16 SAT C4 C5 C6 180.000 0.000 0
IBD CONST_17 SAT C4 N3 C2 180.000 0.000 0
IBD CONST_18 C4 N3 C2 NAD 180.000 0.000 0
IBD CONST_19 N3 C2 NAD HNAD 179.981 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
IBD chir_01 NBE CAL CAM CAO negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
IBD plan-1 N1 0.020
IBD plan-1 C2 0.020
IBD plan-1 C6 0.020
IBD plan-1 N3 0.020
IBD plan-1 NAD 0.020
IBD plan-1 C4 0.020
IBD plan-1 C5 0.020
IBD plan-1 SAT 0.020
IBD plan-1 CAJ 0.020
IBD plan-1 CAZ 0.020
IBD plan-1 CBA 0.020
IBD plan-1 HAJ 0.020
IBD plan-1 CAU 0.020
IBD plan-1 HNAA 0.020
IBD plan-1 HNAD 0.020
IBD plan-2 NAD 0.020
IBD plan-2 C2 0.020
IBD plan-2 HNAD 0.020
IBD plan-2 HNAA 0.020
IBD plan-3 CAH 0.020
IBD plan-3 CAW 0.020
IBD plan-3 CAX 0.020
IBD plan-3 HAH 0.020
IBD plan-3 CAI 0.020
IBD plan-3 CAY 0.020
IBD plan-3 CBA 0.020
IBD plan-3 HAI 0.020
IBD plan-3 CLAF 0.020
IBD plan-3 CLAG 0.020
IBD plan-3 OAS 0.020
IBD plan-3 C6 0.020
IBD plan-4 NAR 0.020
IBD plan-4 CAK 0.020
IBD plan-4 CAU 0.020
IBD plan-4 HNAR 0.020
IBD plan-5 CAU 0.020
IBD plan-5 OAE 0.020
IBD plan-5 NAR 0.020
IBD plan-5 CAZ 0.020
IBD plan-5 HNAR 0.020
# ------------------------------------------------------
|
