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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
DX8 DX8 '2-amino-6-(4-methoxyphenyl)-4-oxo-4,' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX8
#
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
DX8 NAB N NS 0.000 0.000 0.000 0.000
DX8 CAE C CSP 0.000 -1.136 -0.014 -0.004
DX8 CAQ C CR5 0.000 -2.568 -0.034 -0.009
DX8 CAU C CR56 0.000 -3.446 -0.748 0.929
DX8 CAS C CR6 0.000 -3.224 -1.581 2.046
DX8 OAD O O 0.000 -2.092 -1.836 2.421
DX8 NAK N NR16 0.000 -4.299 -2.088 2.690
DX8 HNAK H H 0.000 -4.166 -2.704 3.517
DX8 CAN C CR6 0.000 -5.557 -1.792 2.258
DX8 NAC N NH2 0.000 -6.631 -2.319 2.930
DX8 HNAA H H 0.000 -6.487 -2.918 3.735
DX8 HNAC H H 0.000 -7.575 -2.114 2.626
DX8 NAJ N NRD6 0.000 -5.775 -1.018 1.220
DX8 CAT C CR56 0.000 -4.759 -0.478 0.529
DX8 NAL N NR15 0.000 -4.709 0.342 -0.564
DX8 HNAL H H 0.000 -5.541 0.703 -1.072
DX8 CAR C CR5 0.000 -3.409 0.620 -0.898
DX8 CAP C CR6 0.000 -2.975 1.471 -2.021
DX8 CAI C CR16 0.000 -3.601 2.700 -2.253
DX8 HAI H H 0.000 -4.406 3.029 -1.609
DX8 CAG C CR16 0.000 -3.191 3.491 -3.304
DX8 HAG H H 0.000 -3.675 4.443 -3.484
DX8 CAH C CR16 0.000 -1.940 1.048 -2.861
DX8 HAH H H 0.000 -1.456 0.096 -2.687
DX8 CAF C CR16 0.000 -1.537 1.847 -3.909
DX8 HAF H H 0.000 -0.736 1.521 -4.560
DX8 CAO C CR6 0.000 -2.158 3.070 -4.133
DX8 OAM O O2 0.000 -1.758 3.854 -5.167
DX8 CAA C CH3 0.000 -0.691 3.361 -5.980
DX8 HAAB H H 0.000 -0.975 2.438 -6.415
DX8 HAAA H H 0.000 -0.477 4.061 -6.746
DX8 HAA H H 0.000 0.172 3.217 -5.382
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
DX8 NAB n/a CAE START
DX8 CAE NAB CAQ .
DX8 CAQ CAE CAR .
DX8 CAU CAQ CAT .
DX8 CAS CAU NAK .
DX8 OAD CAS . .
DX8 NAK CAS CAN .
DX8 HNAK NAK . .
DX8 CAN NAK NAJ .
DX8 NAC CAN HNAC .
DX8 HNAA NAC . .
DX8 HNAC NAC . .
DX8 NAJ CAN . .
DX8 CAT CAU NAL .
DX8 NAL CAT HNAL .
DX8 HNAL NAL . .
DX8 CAR CAQ CAP .
DX8 CAP CAR CAH .
DX8 CAI CAP CAG .
DX8 HAI CAI . .
DX8 CAG CAI HAG .
DX8 HAG CAG . .
DX8 CAH CAP CAF .
DX8 HAH CAH . .
DX8 CAF CAH CAO .
DX8 HAF CAF . .
DX8 CAO CAF OAM .
DX8 OAM CAO CAA .
DX8 CAA OAM HAA .
DX8 HAAB CAA . .
DX8 HAAA CAA . .
DX8 HAA CAA . END
DX8 CAO CAG . ADD
DX8 CAR NAL . ADD
DX8 CAT NAJ . 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
DX8 CAA OAM single 1.426 0.020
DX8 OAM CAO single 1.370 0.020
DX8 CAO CAG double 1.390 0.020
DX8 CAO CAF single 1.390 0.020
DX8 CAG CAI single 1.390 0.020
DX8 CAI CAP double 1.390 0.020
DX8 CAF CAH double 1.390 0.020
DX8 CAH CAP single 1.390 0.020
DX8 CAP CAR single 1.490 0.020
DX8 CAR NAL single 1.340 0.020
DX8 CAR CAQ double 1.490 0.020
DX8 NAL CAT single 1.340 0.020
DX8 CAT NAJ single 1.355 0.020
DX8 CAT CAU double 1.490 0.020
DX8 NAJ CAN double 1.350 0.020
DX8 NAC CAN single 1.355 0.020
DX8 CAN NAK single 1.337 0.020
DX8 NAK CAS single 1.337 0.020
DX8 OAD CAS double 1.250 0.020
DX8 CAS CAU single 1.490 0.020
DX8 CAU CAQ single 1.490 0.020
DX8 CAQ CAE single 1.335 0.020
DX8 CAE NAB triple 1.158 0.020
DX8 HAA CAA single 1.059 0.020
DX8 HAAA CAA single 1.059 0.020
DX8 HAAB CAA single 1.059 0.020
DX8 HAG CAG single 1.083 0.020
DX8 HAI CAI single 1.083 0.020
DX8 HAF CAF single 1.083 0.020
DX8 HAH CAH single 1.083 0.020
DX8 HNAL NAL single 1.040 0.020
DX8 HNAC NAC single 1.010 0.020
DX8 HNAA NAC single 1.010 0.020
DX8 HNAK NAK single 1.040 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
DX8 NAB CAE CAQ 180.000 3.000
DX8 CAE CAQ CAU 108.000 3.000
DX8 CAE CAQ CAR 108.000 3.000
DX8 CAU CAQ CAR 108.000 3.000
DX8 CAQ CAU CAS 132.000 3.000
DX8 CAQ CAU CAT 108.000 3.000
DX8 CAS CAU CAT 120.000 3.000
DX8 CAU CAS OAD 120.000 3.000
DX8 CAU CAS NAK 120.000 3.000
DX8 OAD CAS NAK 120.000 3.000
DX8 CAS NAK HNAK 120.000 3.000
DX8 CAS NAK CAN 120.000 3.000
DX8 HNAK NAK CAN 120.000 3.000
DX8 NAK CAN NAC 120.000 3.000
DX8 NAK CAN NAJ 120.000 3.000
DX8 NAC CAN NAJ 120.000 3.000
DX8 CAN NAC HNAA 120.000 3.000
DX8 CAN NAC HNAC 120.000 3.000
DX8 HNAA NAC HNAC 120.000 3.000
DX8 CAN NAJ CAT 120.000 3.000
DX8 CAU CAT NAL 108.000 3.000
DX8 CAU CAT NAJ 120.000 3.000
DX8 NAL CAT NAJ 132.000 3.000
DX8 CAT NAL HNAL 126.000 3.000
DX8 CAT NAL CAR 108.000 3.000
DX8 HNAL NAL CAR 126.000 3.000
DX8 CAQ CAR CAP 126.000 3.000
DX8 CAQ CAR NAL 108.000 3.000
DX8 CAP CAR NAL 108.000 3.000
DX8 CAR CAP CAI 120.000 3.000
DX8 CAR CAP CAH 120.000 3.000
DX8 CAI CAP CAH 120.000 3.000
DX8 CAP CAI HAI 120.000 3.000
DX8 CAP CAI CAG 120.000 3.000
DX8 HAI CAI CAG 120.000 3.000
DX8 CAI CAG HAG 120.000 3.000
DX8 CAI CAG CAO 120.000 3.000
DX8 HAG CAG CAO 120.000 3.000
DX8 CAP CAH HAH 120.000 3.000
DX8 CAP CAH CAF 120.000 3.000
DX8 HAH CAH CAF 120.000 3.000
DX8 CAH CAF HAF 120.000 3.000
DX8 CAH CAF CAO 120.000 3.000
DX8 HAF CAF CAO 120.000 3.000
DX8 CAF CAO OAM 120.000 3.000
DX8 CAF CAO CAG 120.000 3.000
DX8 OAM CAO CAG 120.000 3.000
DX8 CAO OAM CAA 120.000 3.000
DX8 OAM CAA HAAB 109.470 3.000
DX8 OAM CAA HAAA 109.470 3.000
DX8 OAM CAA HAA 109.470 3.000
DX8 HAAB CAA HAAA 109.470 3.000
DX8 HAAB CAA HAA 109.470 3.000
DX8 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
DX8 var_1 NAB CAE CAQ CAR -148.955 20.000 1
DX8 CONST_1 CAE CAQ CAU CAT 180.000 0.000 0
DX8 CONST_2 CAQ CAU CAS NAK 180.000 0.000 0
DX8 CONST_3 CAU CAS NAK CAN 0.000 0.000 0
DX8 CONST_4 CAS NAK CAN NAJ 0.000 0.000 0
DX8 CONST_5 NAK CAN NAC HNAC -179.940 0.000 0
DX8 CONST_6 NAK CAN NAJ CAT 0.000 0.000 0
DX8 CONST_7 CAQ CAU CAT NAL 0.000 0.000 0
DX8 CONST_8 CAU CAT NAJ CAN 0.000 0.000 0
DX8 CONST_9 CAU CAT NAL CAR 0.000 0.000 0
DX8 CONST_10 CAE CAQ CAR CAP 0.000 0.000 0
DX8 CONST_11 CAQ CAR NAL CAT 0.000 0.000 0
DX8 var_2 CAQ CAR CAP CAH 44.988 20.000 1
DX8 CONST_12 CAR CAP CAI CAG 180.000 0.000 0
DX8 CONST_13 CAP CAI CAG CAO 0.000 0.000 0
DX8 CONST_14 CAR CAP CAH CAF 180.000 0.000 0
DX8 CONST_15 CAP CAH CAF CAO 0.000 0.000 0
DX8 CONST_16 CAH CAF CAO OAM 180.000 0.000 0
DX8 CONST_17 CAF CAO CAG CAI 0.000 0.000 0
DX8 var_3 CAF CAO OAM CAA -0.227 20.000 1
DX8 var_4 CAO OAM CAA HAA -60.059 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
DX8 plan-1 CAO 0.020
DX8 plan-1 OAM 0.020
DX8 plan-1 CAG 0.020
DX8 plan-1 CAF 0.020
DX8 plan-1 CAI 0.020
DX8 plan-1 CAH 0.020
DX8 plan-1 CAP 0.020
DX8 plan-1 HAG 0.020
DX8 plan-1 HAI 0.020
DX8 plan-1 HAF 0.020
DX8 plan-1 HAH 0.020
DX8 plan-1 CAR 0.020
DX8 plan-2 CAR 0.020
DX8 plan-2 CAP 0.020
DX8 plan-2 NAL 0.020
DX8 plan-2 CAQ 0.020
DX8 plan-2 CAT 0.020
DX8 plan-2 HNAL 0.020
DX8 plan-2 NAJ 0.020
DX8 plan-2 CAU 0.020
DX8 plan-2 CAN 0.020
DX8 plan-2 NAK 0.020
DX8 plan-2 CAS 0.020
DX8 plan-2 NAC 0.020
DX8 plan-2 HNAK 0.020
DX8 plan-2 OAD 0.020
DX8 plan-2 CAE 0.020
DX8 plan-2 HNAA 0.020
DX8 plan-2 HNAC 0.020
DX8 plan-3 NAC 0.020
DX8 plan-3 CAN 0.020
DX8 plan-3 HNAC 0.020
DX8 plan-3 HNAA 0.020
# ------------------------------------------------------
|
