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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
DZ3 DZ3 'N-(3,5-dibromo-4-hydroxyphenyl)-4-hy' non-polymer 34 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZ3
#
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
DZ3 BRAG BR BR 0.000 0.000 0.000 0.000
DZ3 CAQ C CR6 0.000 -1.745 0.705 0.175
DZ3 CAT C CR6 0.000 -1.934 2.078 0.261
DZ3 OAE O OH1 0.000 -0.863 2.915 0.221
DZ3 HOAE H H 0.000 -0.538 3.065 1.119
DZ3 CAP C CR6 0.000 -3.215 2.595 0.389
DZ3 BRAF BR BR 0.000 -3.471 4.466 0.508
DZ3 CAH C CR16 0.000 -4.304 1.745 0.432
DZ3 HAH H H 0.000 -5.303 2.149 0.533
DZ3 CAI C CR16 0.000 -2.833 -0.146 0.222
DZ3 HAI H H 0.000 -2.686 -1.217 0.164
DZ3 CAR C CR6 0.000 -4.115 0.373 0.345
DZ3 NAL N NH1 0.000 -5.218 -0.490 0.388
DZ3 HNAL H H 0.000 -5.138 -1.390 0.841
DZ3 CAM C C 0.000 -6.385 -0.119 -0.174
DZ3 OAC O O 0.000 -6.507 0.996 -0.644
DZ3 CAU C CR6 0.000 -7.516 -1.066 -0.219
DZ3 CAJ C CR16 0.000 -8.728 -0.684 -0.802
DZ3 HAJ H H 0.000 -8.838 0.308 -1.221
DZ3 CAK C CR16 0.000 -7.378 -2.348 0.320
DZ3 HAK H H 0.000 -6.440 -2.649 0.769
DZ3 CAO C CR6 0.000 -8.437 -3.227 0.281
DZ3 CAB C CH3 0.000 -8.292 -4.608 0.866
DZ3 HABB H H 0.000 -7.600 -4.581 1.668
DZ3 HABA H H 0.000 -9.232 -4.942 1.222
DZ3 HAB H H 0.000 -7.941 -5.273 0.120
DZ3 CAS C CR6 0.000 -9.642 -2.843 -0.300
DZ3 OAD O OH1 0.000 -10.682 -3.713 -0.337
DZ3 HOAD H H 0.000 -10.639 -4.230 -1.152
DZ3 CAN C CR6 0.000 -9.781 -1.570 -0.842
DZ3 CAA C CH3 0.000 -11.087 -1.160 -1.470
DZ3 HAAB H H 0.000 -11.883 -1.674 -0.997
DZ3 HAAA H H 0.000 -11.222 -0.116 -1.353
DZ3 HAA H H 0.000 -11.074 -1.401 -2.501
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
DZ3 BRAG n/a CAQ START
DZ3 CAQ BRAG CAI .
DZ3 CAT CAQ CAP .
DZ3 OAE CAT HOAE .
DZ3 HOAE OAE . .
DZ3 CAP CAT CAH .
DZ3 BRAF CAP . .
DZ3 CAH CAP HAH .
DZ3 HAH CAH . .
DZ3 CAI CAQ CAR .
DZ3 HAI CAI . .
DZ3 CAR CAI NAL .
DZ3 NAL CAR CAM .
DZ3 HNAL NAL . .
DZ3 CAM NAL CAU .
DZ3 OAC CAM . .
DZ3 CAU CAM CAK .
DZ3 CAJ CAU HAJ .
DZ3 HAJ CAJ . .
DZ3 CAK CAU CAO .
DZ3 HAK CAK . .
DZ3 CAO CAK CAS .
DZ3 CAB CAO HAB .
DZ3 HABB CAB . .
DZ3 HABA CAB . .
DZ3 HAB CAB . .
DZ3 CAS CAO CAN .
DZ3 OAD CAS HOAD .
DZ3 HOAD OAD . .
DZ3 CAN CAS CAA .
DZ3 CAA CAN HAA .
DZ3 HAAB CAA . .
DZ3 HAAA CAA . .
DZ3 HAA CAA . END
DZ3 CAN CAJ . ADD
DZ3 CAR CAH . 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
DZ3 CAA CAN single 1.506 0.020
DZ3 CAN CAJ double 1.390 0.020
DZ3 CAN CAS single 1.487 0.020
DZ3 CAJ CAU single 1.390 0.020
DZ3 OAD CAS single 1.362 0.020
DZ3 CAS CAO double 1.487 0.020
DZ3 CAB CAO single 1.506 0.020
DZ3 CAO CAK single 1.390 0.020
DZ3 CAK CAU double 1.390 0.020
DZ3 CAU CAM single 1.500 0.020
DZ3 OAC CAM double 1.220 0.020
DZ3 CAM NAL single 1.330 0.020
DZ3 NAL CAR single 1.350 0.020
DZ3 CAR CAH double 1.390 0.020
DZ3 CAR CAI single 1.390 0.020
DZ3 CAH CAP single 1.390 0.020
DZ3 BRAF CAP single 1.890 0.020
DZ3 CAP CAT double 1.487 0.020
DZ3 OAE CAT single 1.362 0.020
DZ3 CAT CAQ single 1.487 0.020
DZ3 CAQ BRAG single 1.890 0.020
DZ3 CAI CAQ double 1.390 0.020
DZ3 HAA CAA single 1.059 0.020
DZ3 HAAA CAA single 1.059 0.020
DZ3 HAAB CAA single 1.059 0.020
DZ3 HAJ CAJ single 1.083 0.020
DZ3 HOAD OAD single 0.967 0.020
DZ3 HAB CAB single 1.059 0.020
DZ3 HABA CAB single 1.059 0.020
DZ3 HABB CAB single 1.059 0.020
DZ3 HAK CAK single 1.083 0.020
DZ3 HNAL NAL single 1.010 0.020
DZ3 HAH CAH single 1.083 0.020
DZ3 HOAE OAE single 0.967 0.020
DZ3 HAI CAI 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
DZ3 BRAG CAQ CAT 120.000 3.000
DZ3 BRAG CAQ CAI 120.000 3.000
DZ3 CAT CAQ CAI 120.000 3.000
DZ3 CAQ CAT OAE 120.000 3.000
DZ3 CAQ CAT CAP 120.000 3.000
DZ3 OAE CAT CAP 120.000 3.000
DZ3 CAT OAE HOAE 109.470 3.000
DZ3 CAT CAP BRAF 120.000 3.000
DZ3 CAT CAP CAH 120.000 3.000
DZ3 BRAF CAP CAH 120.000 3.000
DZ3 CAP CAH HAH 120.000 3.000
DZ3 CAP CAH CAR 120.000 3.000
DZ3 HAH CAH CAR 120.000 3.000
DZ3 CAQ CAI HAI 120.000 3.000
DZ3 CAQ CAI CAR 120.000 3.000
DZ3 HAI CAI CAR 120.000 3.000
DZ3 CAI CAR NAL 120.000 3.000
DZ3 CAI CAR CAH 120.000 3.000
DZ3 NAL CAR CAH 120.000 3.000
DZ3 CAR NAL HNAL 120.000 3.000
DZ3 CAR NAL CAM 120.000 3.000
DZ3 HNAL NAL CAM 120.000 3.000
DZ3 NAL CAM OAC 123.000 3.000
DZ3 NAL CAM CAU 120.000 3.000
DZ3 OAC CAM CAU 120.500 3.000
DZ3 CAM CAU CAJ 120.000 3.000
DZ3 CAM CAU CAK 120.000 3.000
DZ3 CAJ CAU CAK 120.000 3.000
DZ3 CAU CAJ HAJ 120.000 3.000
DZ3 CAU CAJ CAN 120.000 3.000
DZ3 HAJ CAJ CAN 120.000 3.000
DZ3 CAU CAK HAK 120.000 3.000
DZ3 CAU CAK CAO 120.000 3.000
DZ3 HAK CAK CAO 120.000 3.000
DZ3 CAK CAO CAB 120.000 3.000
DZ3 CAK CAO CAS 120.000 3.000
DZ3 CAB CAO CAS 120.000 3.000
DZ3 CAO CAB HABB 109.470 3.000
DZ3 CAO CAB HABA 109.470 3.000
DZ3 CAO CAB HAB 109.470 3.000
DZ3 HABB CAB HABA 109.470 3.000
DZ3 HABB CAB HAB 109.470 3.000
DZ3 HABA CAB HAB 109.470 3.000
DZ3 CAO CAS OAD 120.000 3.000
DZ3 CAO CAS CAN 120.000 3.000
DZ3 OAD CAS CAN 120.000 3.000
DZ3 CAS OAD HOAD 109.470 3.000
DZ3 CAS CAN CAA 120.000 3.000
DZ3 CAS CAN CAJ 120.000 3.000
DZ3 CAA CAN CAJ 120.000 3.000
DZ3 CAN CAA HAAB 109.470 3.000
DZ3 CAN CAA HAAA 109.470 3.000
DZ3 CAN CAA HAA 109.470 3.000
DZ3 HAAB CAA HAAA 109.470 3.000
DZ3 HAAB CAA HAA 109.470 3.000
DZ3 HAAA CAA HAA 109.470 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
DZ3 CONST_1 BRAG CAQ CAT CAP 180.000 0.000 0
DZ3 var_1 CAQ CAT OAE HOAE -89.909 20.000 1
DZ3 CONST_2 CAQ CAT CAP CAH 0.000 0.000 0
DZ3 CONST_3 CAT CAP CAH CAR 0.000 0.000 0
DZ3 CONST_4 BRAG CAQ CAI CAR 180.000 0.000 0
DZ3 CONST_5 CAQ CAI CAR NAL 180.000 0.000 0
DZ3 CONST_6 CAI CAR CAH CAP 0.000 0.000 0
DZ3 var_2 CAI CAR NAL CAM -145.203 20.000 1
DZ3 CONST_7 CAR NAL CAM CAU 180.000 0.000 0
DZ3 var_3 NAL CAM CAU CAK -0.023 20.000 1
DZ3 CONST_8 CAM CAU CAJ CAN 180.000 0.000 0
DZ3 CONST_9 CAM CAU CAK CAO 180.000 0.000 0
DZ3 CONST_10 CAU CAK CAO CAS 0.000 0.000 0
DZ3 var_4 CAK CAO CAB HAB -89.982 20.000 1
DZ3 CONST_11 CAK CAO CAS CAN 0.000 0.000 0
DZ3 var_5 CAO CAS OAD HOAD -89.986 20.000 1
DZ3 CONST_12 CAO CAS CAN CAA 180.000 0.000 0
DZ3 CONST_13 CAS CAN CAJ CAU 0.000 0.000 0
DZ3 var_6 CAS CAN CAA HAA -90.287 20.000 1
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
DZ3 plan-1 CAN 0.020
DZ3 plan-1 CAA 0.020
DZ3 plan-1 CAJ 0.020
DZ3 plan-1 CAS 0.020
DZ3 plan-1 CAO 0.020
DZ3 plan-1 CAK 0.020
DZ3 plan-1 CAU 0.020
DZ3 plan-1 HAJ 0.020
DZ3 plan-1 OAD 0.020
DZ3 plan-1 CAB 0.020
DZ3 plan-1 HAK 0.020
DZ3 plan-1 CAM 0.020
DZ3 plan-2 CAM 0.020
DZ3 plan-2 CAU 0.020
DZ3 plan-2 OAC 0.020
DZ3 plan-2 NAL 0.020
DZ3 plan-2 HNAL 0.020
DZ3 plan-3 NAL 0.020
DZ3 plan-3 CAM 0.020
DZ3 plan-3 CAR 0.020
DZ3 plan-3 HNAL 0.020
DZ3 plan-4 CAR 0.020
DZ3 plan-4 NAL 0.020
DZ3 plan-4 CAH 0.020
DZ3 plan-4 CAI 0.020
DZ3 plan-4 CAP 0.020
DZ3 plan-4 CAT 0.020
DZ3 plan-4 CAQ 0.020
DZ3 plan-4 HAH 0.020
DZ3 plan-4 BRAF 0.020
DZ3 plan-4 OAE 0.020
DZ3 plan-4 BRAG 0.020
DZ3 plan-4 HAI 0.020
DZ3 plan-4 HNAL 0.020
# ------------------------------------------------------
|
