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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
XV1 XV1 '7-(2-fluorobenzyl)quinolin-8-ol ' non-polymer 31 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XV1
#
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
XV1 FAS F F 0.000 0.000 0.000 0.000
XV1 CAL C CR6 0.000 -0.762 -0.810 0.768
XV1 CAP C CR16 0.000 -0.424 -1.027 2.093
XV1 HAP H H 0.000 0.451 -0.547 2.514
XV1 CAR C CR16 0.000 -1.203 -1.856 2.878
XV1 HAR H H 0.000 -0.942 -2.022 3.915
XV1 CAN C CR16 0.000 -2.317 -2.473 2.338
XV1 HAN H H 0.000 -2.925 -3.125 2.953
XV1 CAH C CR16 0.000 -2.654 -2.258 1.015
XV1 HAH H H 0.000 -3.525 -2.743 0.593
XV1 CAD C CR6 0.000 -1.880 -1.424 0.231
XV1 CAB C CH2 0.000 -2.249 -1.190 -1.212
XV1 HAB H H 0.000 -2.902 -1.995 -1.555
XV1 HABA H H 0.000 -1.343 -1.173 -1.821
XV1 CAA C CR6 0.000 -2.966 0.129 -1.338
XV1 CAF C CR16 0.000 -4.359 0.157 -1.327
XV1 HAF H H 0.000 -4.910 -0.771 -1.227
XV1 CAJ C CR16 0.000 -5.038 1.332 -1.439
XV1 HAJ H H 0.000 -6.121 1.337 -1.429
XV1 CAI C CR66 0.000 -4.327 2.537 -1.569
XV1 CAE C CR66 0.000 -2.910 2.516 -1.588
XV1 CAC C CR6 0.000 -2.242 1.280 -1.469
XV1 OAK O OH1 0.000 -0.884 1.233 -1.483
XV1 HOAK H H 0.000 -0.576 1.128 -2.394
XV1 CAO C CR16 0.000 -4.993 3.771 -1.687
XV1 HAO H H 0.000 -6.075 3.823 -1.677
XV1 CAQ C CR16 0.000 -4.237 4.901 -1.817
XV1 HAQ H H 0.000 -4.718 5.867 -1.911
XV1 CAM C CR16 0.000 -2.847 4.810 -1.828
XV1 HAM H H 0.000 -2.261 5.715 -1.931
XV1 NAG N NRD6 0.000 -2.231 3.659 -1.717
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
XV1 FAS n/a CAL START
XV1 CAL FAS CAD .
XV1 CAP CAL CAR .
XV1 HAP CAP . .
XV1 CAR CAP CAN .
XV1 HAR CAR . .
XV1 CAN CAR CAH .
XV1 HAN CAN . .
XV1 CAH CAN HAH .
XV1 HAH CAH . .
XV1 CAD CAL CAB .
XV1 CAB CAD CAA .
XV1 HAB CAB . .
XV1 HABA CAB . .
XV1 CAA CAB CAF .
XV1 CAF CAA CAJ .
XV1 HAF CAF . .
XV1 CAJ CAF CAI .
XV1 HAJ CAJ . .
XV1 CAI CAJ CAO .
XV1 CAE CAI CAC .
XV1 CAC CAE OAK .
XV1 OAK CAC HOAK .
XV1 HOAK OAK . .
XV1 CAO CAI CAQ .
XV1 HAO CAO . .
XV1 CAQ CAO CAM .
XV1 HAQ CAQ . .
XV1 CAM CAQ NAG .
XV1 HAM CAM . .
XV1 NAG CAM . END
XV1 CAA CAC . ADD
XV1 CAD CAH . ADD
XV1 CAE NAG . 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
XV1 CAA CAB single 1.511 0.020
XV1 CAA CAC double 1.487 0.020
XV1 CAF CAA single 1.390 0.020
XV1 CAB CAD single 1.511 0.020
XV1 CAC CAE single 1.490 0.020
XV1 OAK CAC single 1.362 0.020
XV1 CAD CAH double 1.390 0.020
XV1 CAD CAL single 1.487 0.020
XV1 CAE NAG double 1.350 0.020
XV1 CAE CAI single 1.490 0.020
XV1 CAJ CAF double 1.390 0.020
XV1 NAG CAM single 1.337 0.020
XV1 CAH CAN single 1.390 0.020
XV1 CAI CAJ single 1.390 0.020
XV1 CAO CAI double 1.390 0.020
XV1 CAP CAL double 1.390 0.020
XV1 CAL FAS single 1.345 0.020
XV1 CAM CAQ double 1.390 0.020
XV1 CAN CAR double 1.390 0.020
XV1 CAQ CAO single 1.390 0.020
XV1 CAR CAP single 1.390 0.020
XV1 HAB CAB single 1.092 0.020
XV1 HABA CAB single 1.092 0.020
XV1 HAF CAF single 1.083 0.020
XV1 HAH CAH single 1.083 0.020
XV1 HAJ CAJ single 1.083 0.020
XV1 HOAK OAK single 0.967 0.020
XV1 HAM CAM single 1.083 0.020
XV1 HAN CAN single 1.083 0.020
XV1 HAO CAO single 1.083 0.020
XV1 HAP CAP single 1.083 0.020
XV1 HAQ CAQ single 1.083 0.020
XV1 HAR CAR 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
XV1 FAS CAL CAP 120.000 3.000
XV1 FAS CAL CAD 120.000 3.000
XV1 CAP CAL CAD 120.000 3.000
XV1 CAL CAP HAP 120.000 3.000
XV1 CAL CAP CAR 120.000 3.000
XV1 HAP CAP CAR 120.000 3.000
XV1 CAP CAR HAR 120.000 3.000
XV1 CAP CAR CAN 120.000 3.000
XV1 HAR CAR CAN 120.000 3.000
XV1 CAR CAN HAN 120.000 3.000
XV1 CAR CAN CAH 120.000 3.000
XV1 HAN CAN CAH 120.000 3.000
XV1 CAN CAH HAH 120.000 3.000
XV1 CAN CAH CAD 120.000 3.000
XV1 HAH CAH CAD 120.000 3.000
XV1 CAL CAD CAB 120.000 3.000
XV1 CAL CAD CAH 120.000 3.000
XV1 CAB CAD CAH 120.000 3.000
XV1 CAD CAB HAB 109.470 3.000
XV1 CAD CAB HABA 109.470 3.000
XV1 CAD CAB CAA 109.470 3.000
XV1 HAB CAB HABA 107.900 3.000
XV1 HAB CAB CAA 109.470 3.000
XV1 HABA CAB CAA 109.470 3.000
XV1 CAB CAA CAF 120.000 3.000
XV1 CAB CAA CAC 120.000 3.000
XV1 CAF CAA CAC 120.000 3.000
XV1 CAA CAF HAF 120.000 3.000
XV1 CAA CAF CAJ 120.000 3.000
XV1 HAF CAF CAJ 120.000 3.000
XV1 CAF CAJ HAJ 120.000 3.000
XV1 CAF CAJ CAI 120.000 3.000
XV1 HAJ CAJ CAI 120.000 3.000
XV1 CAJ CAI CAE 120.000 3.000
XV1 CAJ CAI CAO 120.000 3.000
XV1 CAE CAI CAO 120.000 3.000
XV1 CAI CAE CAC 120.000 3.000
XV1 CAI CAE NAG 120.000 3.000
XV1 CAC CAE NAG 120.000 3.000
XV1 CAE CAC OAK 120.000 3.000
XV1 CAE CAC CAA 120.000 3.000
XV1 OAK CAC CAA 120.000 3.000
XV1 CAC OAK HOAK 109.470 3.000
XV1 CAI CAO HAO 120.000 3.000
XV1 CAI CAO CAQ 120.000 3.000
XV1 HAO CAO CAQ 120.000 3.000
XV1 CAO CAQ HAQ 120.000 3.000
XV1 CAO CAQ CAM 120.000 3.000
XV1 HAQ CAQ CAM 120.000 3.000
XV1 CAQ CAM HAM 120.000 3.000
XV1 CAQ CAM NAG 120.000 3.000
XV1 HAM CAM NAG 120.000 3.000
XV1 CAM NAG CAE 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
XV1 CONST_1 FAS CAL CAP CAR 180.000 0.000 0
XV1 CONST_2 CAL CAP CAR CAN 0.000 0.000 0
XV1 CONST_3 CAP CAR CAN CAH 0.000 0.000 0
XV1 CONST_4 CAR CAN CAH CAD 0.000 0.000 0
XV1 CONST_5 FAS CAL CAD CAB 0.000 0.000 0
XV1 CONST_6 CAL CAD CAH CAN 0.000 0.000 0
XV1 var_1 CAL CAD CAB CAA -80.261 20.000 2
XV1 var_2 CAD CAB CAA CAF -95.310 20.000 2
XV1 CONST_7 CAB CAA CAC CAE 180.000 0.000 0
XV1 CONST_8 CAB CAA CAF CAJ 180.000 0.000 0
XV1 CONST_9 CAA CAF CAJ CAI 0.000 0.000 0
XV1 CONST_10 CAF CAJ CAI CAO 180.000 0.000 0
XV1 CONST_11 CAJ CAI CAE CAC 0.000 0.000 0
XV1 CONST_12 CAI CAE NAG CAM 0.000 0.000 0
XV1 CONST_13 CAI CAE CAC OAK 180.000 0.000 0
XV1 var_3 CAE CAC OAK HOAK -89.982 20.000 1
XV1 CONST_14 CAJ CAI CAO CAQ 180.000 0.000 0
XV1 CONST_15 CAI CAO CAQ CAM 0.000 0.000 0
XV1 CONST_16 CAO CAQ CAM NAG 0.000 0.000 0
XV1 CONST_17 CAQ CAM NAG CAE 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
XV1 plan-1 CAA 0.020
XV1 plan-1 CAB 0.020
XV1 plan-1 CAC 0.020
XV1 plan-1 CAF 0.020
XV1 plan-1 CAJ 0.020
XV1 plan-1 CAE 0.020
XV1 plan-1 OAK 0.020
XV1 plan-1 NAG 0.020
XV1 plan-1 CAI 0.020
XV1 plan-1 CAM 0.020
XV1 plan-1 CAO 0.020
XV1 plan-1 CAQ 0.020
XV1 plan-1 HAF 0.020
XV1 plan-1 HAJ 0.020
XV1 plan-1 HAM 0.020
XV1 plan-1 HAO 0.020
XV1 plan-1 HAQ 0.020
XV1 plan-2 CAD 0.020
XV1 plan-2 CAB 0.020
XV1 plan-2 CAH 0.020
XV1 plan-2 CAL 0.020
XV1 plan-2 CAN 0.020
XV1 plan-2 CAP 0.020
XV1 plan-2 CAR 0.020
XV1 plan-2 HAH 0.020
XV1 plan-2 FAS 0.020
XV1 plan-2 HAN 0.020
XV1 plan-2 HAP 0.020
XV1 plan-2 HAR 0.020
# ------------------------------------------------------
|
