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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
DZ2 DZ2 '2,5-dichloro-N-(3,5-dibromo-4-hydrox' non-polymer 27 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZ2
#
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
DZ2 CLAD CL CL 0.000 0.000 0.000 0.000
DZ2 CAO C CR6 0.000 -0.339 -1.492 -0.821
DZ2 CAH C CR16 0.000 0.697 -2.270 -1.298
DZ2 HAH H H 0.000 1.722 -1.952 -1.155
DZ2 CAG C CR16 0.000 0.429 -3.456 -1.957
DZ2 HAG H H 0.000 1.246 -4.060 -2.334
DZ2 CAN C CR6 0.000 -0.879 -3.874 -2.138
DZ2 CLAC CL CL 0.000 -1.204 -5.364 -2.968
DZ2 CAI C CR16 0.000 -1.924 -3.108 -1.662
DZ2 HAI H H 0.000 -2.946 -3.436 -1.805
DZ2 CAT C CR6 0.000 -1.660 -1.910 -0.995
DZ2 CAM C C 0.000 -2.773 -1.086 -0.482
DZ2 OAA O O 0.000 -2.541 -0.043 0.098
DZ2 NAL N NH1 0.000 -4.048 -1.490 -0.657
DZ2 HNAL H H 0.000 -4.240 -2.392 -1.067
DZ2 CAS C CR6 0.000 -5.105 -0.658 -0.270
DZ2 CAJ C CR16 0.000 -4.976 0.721 -0.369
DZ2 HAJ H H 0.000 -4.057 1.154 -0.744
DZ2 CAK C CR16 0.000 -6.285 -1.212 0.209
DZ2 HAK H H 0.000 -6.387 -2.287 0.284
DZ2 CAR C CR6 0.000 -7.329 -0.391 0.591
DZ2 BRAF BR BR 0.000 -8.934 -1.144 1.245
DZ2 CAP C CR6 0.000 -7.198 0.987 0.493
DZ2 OAB O OH1 0.000 -8.226 1.796 0.868
DZ2 HOAB H H 0.000 -8.801 1.958 0.109
DZ2 CAQ C CR6 0.000 -6.021 1.542 0.012
DZ2 BRAE BR BR 0.000 -5.844 3.420 -0.121
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
DZ2 CLAD n/a CAO START
DZ2 CAO CLAD CAT .
DZ2 CAH CAO CAG .
DZ2 HAH CAH . .
DZ2 CAG CAH CAN .
DZ2 HAG CAG . .
DZ2 CAN CAG CAI .
DZ2 CLAC CAN . .
DZ2 CAI CAN HAI .
DZ2 HAI CAI . .
DZ2 CAT CAO CAM .
DZ2 CAM CAT NAL .
DZ2 OAA CAM . .
DZ2 NAL CAM CAS .
DZ2 HNAL NAL . .
DZ2 CAS NAL CAK .
DZ2 CAJ CAS HAJ .
DZ2 HAJ CAJ . .
DZ2 CAK CAS CAR .
DZ2 HAK CAK . .
DZ2 CAR CAK CAP .
DZ2 BRAF CAR . .
DZ2 CAP CAR CAQ .
DZ2 OAB CAP HOAB .
DZ2 HOAB OAB . .
DZ2 CAQ CAP BRAE .
DZ2 BRAE CAQ . END
DZ2 CAJ CAQ . ADD
DZ2 CAT CAI . 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
DZ2 CAJ CAQ double 1.390 0.020
DZ2 CAJ CAS single 1.390 0.020
DZ2 BRAE CAQ single 1.890 0.020
DZ2 CAQ CAP single 1.487 0.020
DZ2 OAB CAP single 1.362 0.020
DZ2 CAP CAR double 1.487 0.020
DZ2 BRAF CAR single 1.890 0.020
DZ2 CAR CAK single 1.390 0.020
DZ2 CAK CAS double 1.390 0.020
DZ2 CAS NAL single 1.350 0.020
DZ2 NAL CAM single 1.330 0.020
DZ2 OAA CAM double 1.220 0.020
DZ2 CAM CAT single 1.500 0.020
DZ2 CAT CAI double 1.390 0.020
DZ2 CAT CAO single 1.487 0.020
DZ2 CAI CAN single 1.390 0.020
DZ2 CLAC CAN single 1.795 0.020
DZ2 CAN CAG double 1.390 0.020
DZ2 CAG CAH single 1.390 0.020
DZ2 CAH CAO double 1.390 0.020
DZ2 CAO CLAD single 1.795 0.020
DZ2 HAJ CAJ single 1.083 0.020
DZ2 HOAB OAB single 0.967 0.020
DZ2 HAK CAK single 1.083 0.020
DZ2 HNAL NAL single 1.010 0.020
DZ2 HAI CAI single 1.083 0.020
DZ2 HAG CAG single 1.083 0.020
DZ2 HAH CAH 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
DZ2 CLAD CAO CAH 120.000 3.000
DZ2 CLAD CAO CAT 120.000 3.000
DZ2 CAH CAO CAT 120.000 3.000
DZ2 CAO CAH HAH 120.000 3.000
DZ2 CAO CAH CAG 120.000 3.000
DZ2 HAH CAH CAG 120.000 3.000
DZ2 CAH CAG HAG 120.000 3.000
DZ2 CAH CAG CAN 120.000 3.000
DZ2 HAG CAG CAN 120.000 3.000
DZ2 CAG CAN CLAC 120.000 3.000
DZ2 CAG CAN CAI 120.000 3.000
DZ2 CLAC CAN CAI 120.000 3.000
DZ2 CAN CAI HAI 120.000 3.000
DZ2 CAN CAI CAT 120.000 3.000
DZ2 HAI CAI CAT 120.000 3.000
DZ2 CAO CAT CAM 120.000 3.000
DZ2 CAO CAT CAI 120.000 3.000
DZ2 CAM CAT CAI 120.000 3.000
DZ2 CAT CAM OAA 120.500 3.000
DZ2 CAT CAM NAL 120.000 3.000
DZ2 OAA CAM NAL 123.000 3.000
DZ2 CAM NAL HNAL 120.000 3.000
DZ2 CAM NAL CAS 120.000 3.000
DZ2 HNAL NAL CAS 120.000 3.000
DZ2 NAL CAS CAJ 120.000 3.000
DZ2 NAL CAS CAK 120.000 3.000
DZ2 CAJ CAS CAK 120.000 3.000
DZ2 CAS CAJ HAJ 120.000 3.000
DZ2 CAS CAJ CAQ 120.000 3.000
DZ2 HAJ CAJ CAQ 120.000 3.000
DZ2 CAS CAK HAK 120.000 3.000
DZ2 CAS CAK CAR 120.000 3.000
DZ2 HAK CAK CAR 120.000 3.000
DZ2 CAK CAR BRAF 120.000 3.000
DZ2 CAK CAR CAP 120.000 3.000
DZ2 BRAF CAR CAP 120.000 3.000
DZ2 CAR CAP OAB 120.000 3.000
DZ2 CAR CAP CAQ 120.000 3.000
DZ2 OAB CAP CAQ 120.000 3.000
DZ2 CAP OAB HOAB 109.470 3.000
DZ2 CAP CAQ BRAE 120.000 3.000
DZ2 CAP CAQ CAJ 120.000 3.000
DZ2 BRAE CAQ CAJ 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
DZ2 CONST_1 CLAD CAO CAH CAG 180.000 0.000 0
DZ2 CONST_2 CAO CAH CAG CAN 0.000 0.000 0
DZ2 CONST_3 CAH CAG CAN CAI 0.000 0.000 0
DZ2 CONST_4 CAG CAN CAI CAT 0.000 0.000 0
DZ2 CONST_5 CLAD CAO CAT CAM 0.000 0.000 0
DZ2 CONST_6 CAO CAT CAI CAN 0.000 0.000 0
DZ2 var_1 CAO CAT CAM NAL 179.723 20.000 1
DZ2 CONST_7 CAT CAM NAL CAS 180.000 0.000 0
DZ2 var_2 CAM NAL CAS CAK -146.817 20.000 1
DZ2 CONST_8 NAL CAS CAJ CAQ 180.000 0.000 0
DZ2 CONST_9 CAS CAJ CAQ CAP 0.000 0.000 0
DZ2 CONST_10 NAL CAS CAK CAR 180.000 0.000 0
DZ2 CONST_11 CAS CAK CAR CAP 0.000 0.000 0
DZ2 CONST_12 CAK CAR CAP CAQ 0.000 0.000 0
DZ2 var_3 CAR CAP OAB HOAB -90.011 20.000 1
DZ2 CONST_13 CAR CAP CAQ BRAE 180.000 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
DZ2 plan-1 CAJ 0.020
DZ2 plan-1 CAQ 0.020
DZ2 plan-1 CAS 0.020
DZ2 plan-1 HAJ 0.020
DZ2 plan-1 CAP 0.020
DZ2 plan-1 CAR 0.020
DZ2 plan-1 CAK 0.020
DZ2 plan-1 BRAE 0.020
DZ2 plan-1 OAB 0.020
DZ2 plan-1 BRAF 0.020
DZ2 plan-1 HAK 0.020
DZ2 plan-1 NAL 0.020
DZ2 plan-1 HNAL 0.020
DZ2 plan-2 NAL 0.020
DZ2 plan-2 CAS 0.020
DZ2 plan-2 CAM 0.020
DZ2 plan-2 HNAL 0.020
DZ2 plan-3 CAM 0.020
DZ2 plan-3 NAL 0.020
DZ2 plan-3 OAA 0.020
DZ2 plan-3 CAT 0.020
DZ2 plan-3 HNAL 0.020
DZ2 plan-4 CAT 0.020
DZ2 plan-4 CAM 0.020
DZ2 plan-4 CAI 0.020
DZ2 plan-4 CAO 0.020
DZ2 plan-4 CAN 0.020
DZ2 plan-4 CAG 0.020
DZ2 plan-4 CAH 0.020
DZ2 plan-4 HAI 0.020
DZ2 plan-4 CLAC 0.020
DZ2 plan-4 HAG 0.020
DZ2 plan-4 HAH 0.020
DZ2 plan-4 CLAD 0.020
# ------------------------------------------------------
|
