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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
DZ1 DZ1 'N-(3,5-dibromo-4-hydroxyphenyl)-2,6-' non-polymer 33 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZ1
#
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
DZ1 BRAF BR BR 0.000 0.000 0.000 0.000
DZ1 CAQ C CR6 0.000 -1.885 -0.114 -0.093
DZ1 CAS C CR6 0.000 -2.496 -1.341 -0.313
DZ1 OAD O OH1 0.000 -1.738 -2.460 -0.461
DZ1 HOAD H H 0.000 -1.524 -2.581 -1.396
DZ1 CAP C CR6 0.000 -3.879 -1.425 -0.382
DZ1 BRAE BR BR 0.000 -4.711 -3.097 -0.681
DZ1 CAJ C CR16 0.000 -4.649 -0.288 -0.231
DZ1 HAJ H H 0.000 -5.728 -0.354 -0.284
DZ1 CAK C CR16 0.000 -2.654 1.025 0.052
DZ1 HAK H H 0.000 -2.177 1.984 0.215
DZ1 CAR C CR6 0.000 -4.039 0.940 -0.011
DZ1 NAL N NH1 0.000 -4.818 2.093 0.142
DZ1 HNAL H H 0.000 -5.688 2.185 -0.364
DZ1 CAM C C 0.000 -4.410 3.080 0.963
DZ1 OAC O O 0.000 -3.414 2.930 1.644
DZ1 CAT C CR6 0.000 -5.170 4.344 1.036
DZ1 CAN C CR6 0.000 -4.855 5.403 0.182
DZ1 CAA C CH3 0.000 -3.735 5.259 -0.818
DZ1 HAAB H H 0.000 -3.647 4.244 -1.106
DZ1 HAAA H H 0.000 -3.945 5.851 -1.671
DZ1 HAA H H 0.000 -2.827 5.581 -0.379
DZ1 CAO C CR6 0.000 -6.205 4.488 1.961
DZ1 CAB C CH3 0.000 -6.550 3.353 2.891
DZ1 HABB H H 0.000 -5.678 2.786 3.094
DZ1 HABA H H 0.000 -6.936 3.743 3.796
DZ1 HAB H H 0.000 -7.277 2.732 2.436
DZ1 CAI C CR16 0.000 -6.915 5.669 2.020
DZ1 HAI H H 0.000 -7.721 5.780 2.735
DZ1 CAG C CR16 0.000 -6.601 6.712 1.167
DZ1 HAG H H 0.000 -7.162 7.638 1.218
DZ1 CAH C CR16 0.000 -5.574 6.579 0.250
DZ1 HAH H H 0.000 -5.333 7.399 -0.415
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
DZ1 BRAF n/a CAQ START
DZ1 CAQ BRAF CAK .
DZ1 CAS CAQ CAP .
DZ1 OAD CAS HOAD .
DZ1 HOAD OAD . .
DZ1 CAP CAS CAJ .
DZ1 BRAE CAP . .
DZ1 CAJ CAP HAJ .
DZ1 HAJ CAJ . .
DZ1 CAK CAQ CAR .
DZ1 HAK CAK . .
DZ1 CAR CAK NAL .
DZ1 NAL CAR CAM .
DZ1 HNAL NAL . .
DZ1 CAM NAL CAT .
DZ1 OAC CAM . .
DZ1 CAT CAM CAO .
DZ1 CAN CAT CAA .
DZ1 CAA CAN HAA .
DZ1 HAAB CAA . .
DZ1 HAAA CAA . .
DZ1 HAA CAA . .
DZ1 CAO CAT CAI .
DZ1 CAB CAO HAB .
DZ1 HABB CAB . .
DZ1 HABA CAB . .
DZ1 HAB CAB . .
DZ1 CAI CAO CAG .
DZ1 HAI CAI . .
DZ1 CAG CAI CAH .
DZ1 HAG CAG . .
DZ1 CAH CAG HAH .
DZ1 HAH CAH . END
DZ1 CAN CAH . ADD
DZ1 CAR CAJ . 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
DZ1 CAA CAN single 1.506 0.020
DZ1 CAN CAH double 1.390 0.020
DZ1 CAN CAT single 1.487 0.020
DZ1 CAH CAG single 1.390 0.020
DZ1 CAG CAI double 1.390 0.020
DZ1 CAI CAO single 1.390 0.020
DZ1 CAB CAO single 1.506 0.020
DZ1 CAO CAT double 1.487 0.020
DZ1 CAT CAM single 1.500 0.020
DZ1 OAC CAM double 1.220 0.020
DZ1 CAM NAL single 1.330 0.020
DZ1 NAL CAR single 1.350 0.020
DZ1 CAR CAJ double 1.390 0.020
DZ1 CAR CAK single 1.390 0.020
DZ1 CAJ CAP single 1.390 0.020
DZ1 BRAE CAP single 1.890 0.020
DZ1 CAP CAS double 1.487 0.020
DZ1 OAD CAS single 1.362 0.020
DZ1 CAS CAQ single 1.487 0.020
DZ1 CAQ BRAF single 1.890 0.020
DZ1 CAK CAQ double 1.390 0.020
DZ1 HAA CAA single 1.059 0.020
DZ1 HAAA CAA single 1.059 0.020
DZ1 HAAB CAA single 1.059 0.020
DZ1 HAH CAH single 1.083 0.020
DZ1 HAG CAG single 1.083 0.020
DZ1 HAI CAI single 1.083 0.020
DZ1 HAB CAB single 1.059 0.020
DZ1 HABA CAB single 1.059 0.020
DZ1 HABB CAB single 1.059 0.020
DZ1 HNAL NAL single 1.010 0.020
DZ1 HAJ CAJ single 1.083 0.020
DZ1 HOAD OAD single 0.967 0.020
DZ1 HAK CAK single 1.083 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
DZ1 BRAF CAQ CAS 120.000 3.000
DZ1 BRAF CAQ CAK 120.000 3.000
DZ1 CAS CAQ CAK 120.000 3.000
DZ1 CAQ CAS OAD 120.000 3.000
DZ1 CAQ CAS CAP 120.000 3.000
DZ1 OAD CAS CAP 120.000 3.000
DZ1 CAS OAD HOAD 109.470 3.000
DZ1 CAS CAP BRAE 120.000 3.000
DZ1 CAS CAP CAJ 120.000 3.000
DZ1 BRAE CAP CAJ 120.000 3.000
DZ1 CAP CAJ HAJ 120.000 3.000
DZ1 CAP CAJ CAR 120.000 3.000
DZ1 HAJ CAJ CAR 120.000 3.000
DZ1 CAQ CAK HAK 120.000 3.000
DZ1 CAQ CAK CAR 120.000 3.000
DZ1 HAK CAK CAR 120.000 3.000
DZ1 CAK CAR NAL 120.000 3.000
DZ1 CAK CAR CAJ 120.000 3.000
DZ1 NAL CAR CAJ 120.000 3.000
DZ1 CAR NAL HNAL 120.000 3.000
DZ1 CAR NAL CAM 120.000 3.000
DZ1 HNAL NAL CAM 120.000 3.000
DZ1 NAL CAM OAC 123.000 3.000
DZ1 NAL CAM CAT 120.000 3.000
DZ1 OAC CAM CAT 120.500 3.000
DZ1 CAM CAT CAN 120.000 3.000
DZ1 CAM CAT CAO 120.000 3.000
DZ1 CAN CAT CAO 120.000 3.000
DZ1 CAT CAN CAA 120.000 3.000
DZ1 CAT CAN CAH 120.000 3.000
DZ1 CAA CAN CAH 120.000 3.000
DZ1 CAN CAA HAAB 109.470 3.000
DZ1 CAN CAA HAAA 109.470 3.000
DZ1 CAN CAA HAA 109.470 3.000
DZ1 HAAB CAA HAAA 109.470 3.000
DZ1 HAAB CAA HAA 109.470 3.000
DZ1 HAAA CAA HAA 109.470 3.000
DZ1 CAT CAO CAB 120.000 3.000
DZ1 CAT CAO CAI 120.000 3.000
DZ1 CAB CAO CAI 120.000 3.000
DZ1 CAO CAB HABB 109.470 3.000
DZ1 CAO CAB HABA 109.470 3.000
DZ1 CAO CAB HAB 109.470 3.000
DZ1 HABB CAB HABA 109.470 3.000
DZ1 HABB CAB HAB 109.470 3.000
DZ1 HABA CAB HAB 109.470 3.000
DZ1 CAO CAI HAI 120.000 3.000
DZ1 CAO CAI CAG 120.000 3.000
DZ1 HAI CAI CAG 120.000 3.000
DZ1 CAI CAG HAG 120.000 3.000
DZ1 CAI CAG CAH 120.000 3.000
DZ1 HAG CAG CAH 120.000 3.000
DZ1 CAG CAH HAH 120.000 3.000
DZ1 CAG CAH CAN 120.000 3.000
DZ1 HAH CAH CAN 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
DZ1 CONST_1 BRAF CAQ CAS CAP 180.000 0.000 0
DZ1 var_1 CAQ CAS OAD HOAD -90.016 20.000 1
DZ1 CONST_2 CAQ CAS CAP CAJ 0.000 0.000 0
DZ1 CONST_3 CAS CAP CAJ CAR 0.000 0.000 0
DZ1 CONST_4 BRAF CAQ CAK CAR 180.000 0.000 0
DZ1 CONST_5 CAQ CAK CAR NAL 180.000 0.000 0
DZ1 CONST_6 CAK CAR CAJ CAP 0.000 0.000 0
DZ1 var_2 CAK CAR NAL CAM -33.472 20.000 1
DZ1 CONST_7 CAR NAL CAM CAT 180.000 0.000 0
DZ1 var_3 NAL CAM CAT CAO 90.191 20.000 1
DZ1 CONST_8 CAM CAT CAN CAA 0.000 0.000 0
DZ1 CONST_9 CAT CAN CAH CAG 0.000 0.000 0
DZ1 var_4 CAT CAN CAA HAA -90.285 20.000 1
DZ1 CONST_10 CAM CAT CAO CAI 180.000 0.000 0
DZ1 var_5 CAT CAO CAB HAB -89.777 20.000 1
DZ1 CONST_11 CAT CAO CAI CAG 0.000 0.000 0
DZ1 CONST_12 CAO CAI CAG CAH 0.000 0.000 0
DZ1 CONST_13 CAI CAG CAH CAN 0.000 0.000 0
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
DZ1 plan-1 CAN 0.020
DZ1 plan-1 CAA 0.020
DZ1 plan-1 CAH 0.020
DZ1 plan-1 CAT 0.020
DZ1 plan-1 CAG 0.020
DZ1 plan-1 CAI 0.020
DZ1 plan-1 CAO 0.020
DZ1 plan-1 HAH 0.020
DZ1 plan-1 HAG 0.020
DZ1 plan-1 HAI 0.020
DZ1 plan-1 CAB 0.020
DZ1 plan-1 CAM 0.020
DZ1 plan-2 CAM 0.020
DZ1 plan-2 CAT 0.020
DZ1 plan-2 OAC 0.020
DZ1 plan-2 NAL 0.020
DZ1 plan-2 HNAL 0.020
DZ1 plan-3 NAL 0.020
DZ1 plan-3 CAM 0.020
DZ1 plan-3 CAR 0.020
DZ1 plan-3 HNAL 0.020
DZ1 plan-4 CAR 0.020
DZ1 plan-4 NAL 0.020
DZ1 plan-4 CAJ 0.020
DZ1 plan-4 CAK 0.020
DZ1 plan-4 CAP 0.020
DZ1 plan-4 CAS 0.020
DZ1 plan-4 CAQ 0.020
DZ1 plan-4 HAJ 0.020
DZ1 plan-4 BRAE 0.020
DZ1 plan-4 OAD 0.020
DZ1 plan-4 BRAF 0.020
DZ1 plan-4 HAK 0.020
DZ1 plan-4 HNAL 0.020
# ------------------------------------------------------
|
