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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
0IN 0IN '7-(pyridin-3-ylmethyl)quinolin-8-ol ' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0IN
#
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
0IN OAO O OH1 0.000 0.000 0.000 0.000
0IN HOAO H H 0.000 0.692 -0.450 0.503
0IN CAG C CR6 0.000 -0.817 -0.923 -0.573
0IN CAH C CR66 0.000 -0.533 -1.418 -1.863
0IN CAM C CR66 0.000 -1.400 -2.379 -2.437
0IN CAT C CR16 0.000 -1.116 -2.872 -3.724
0IN HAT H H 0.000 -1.758 -3.607 -4.193
0IN CAV C CR16 0.000 -0.006 -2.399 -4.365
0IN HAV H H 0.000 0.242 -2.758 -5.356
0IN CAQ C CR16 0.000 0.805 -1.453 -3.743
0IN HAQ H H 0.000 1.681 -1.086 -4.263
0IN NAK N NRD6 0.000 0.536 -0.996 -2.544
0IN CAN C CR16 0.000 -2.519 -2.825 -1.714
0IN HAN H H 0.000 -3.185 -3.563 -2.144
0IN CAI C CR16 0.000 -2.762 -2.325 -0.471
0IN HAI H H 0.000 -3.626 -2.672 0.084
0IN CAE C CR6 0.000 -1.917 -1.376 0.097
0IN CAF C CH2 0.000 -2.218 -0.845 1.475
0IN HAF H H 0.000 -1.281 -0.662 2.006
0IN HAFA H H 0.000 -2.810 -1.579 2.025
0IN CAJ C CR6 0.000 -2.992 0.443 1.359
0IN CAR C CR16 0.000 -2.327 1.658 1.298
0IN HAR H H 0.000 -1.245 1.701 1.332
0IN CAU C CR16 0.000 -3.079 2.818 1.192
0IN HAU H H 0.000 -2.593 3.785 1.141
0IN CAS C CR16 0.000 -4.458 2.725 1.151
0IN HAS H H 0.000 -5.053 3.625 1.063
0IN NAL N NRD6 0.000 -5.056 1.551 1.218
0IN CAP C CR16 0.000 -4.372 0.428 1.319
0IN HAP H H 0.000 -4.899 -0.517 1.370
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
0IN OAO n/a CAG START
0IN HOAO OAO . .
0IN CAG OAO CAH .
0IN CAH CAG CAM .
0IN CAM CAH CAN .
0IN CAT CAM CAV .
0IN HAT CAT . .
0IN CAV CAT CAQ .
0IN HAV CAV . .
0IN CAQ CAV NAK .
0IN HAQ CAQ . .
0IN NAK CAQ . .
0IN CAN CAM CAI .
0IN HAN CAN . .
0IN CAI CAN CAE .
0IN HAI CAI . .
0IN CAE CAI CAF .
0IN CAF CAE CAJ .
0IN HAF CAF . .
0IN HAFA CAF . .
0IN CAJ CAF CAR .
0IN CAR CAJ CAU .
0IN HAR CAR . .
0IN CAU CAR CAS .
0IN HAU CAU . .
0IN CAS CAU NAL .
0IN HAS CAS . .
0IN NAL CAS CAP .
0IN CAP NAL HAP .
0IN HAP CAP . END
0IN CAE CAG . ADD
0IN CAH NAK . ADD
0IN CAJ CAP . 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
0IN CAF CAE single 1.511 0.020
0IN CAE CAG double 1.487 0.020
0IN CAE CAI single 1.390 0.020
0IN CAJ CAF single 1.511 0.020
0IN CAH CAG single 1.490 0.020
0IN CAG OAO single 1.362 0.020
0IN CAH NAK double 1.350 0.020
0IN CAM CAH single 1.490 0.020
0IN CAI CAN double 1.390 0.020
0IN CAJ CAP double 1.390 0.020
0IN CAR CAJ single 1.390 0.020
0IN NAK CAQ single 1.337 0.020
0IN CAP NAL single 1.337 0.020
0IN NAL CAS double 1.337 0.020
0IN CAN CAM single 1.390 0.020
0IN CAT CAM double 1.390 0.020
0IN CAQ CAV double 1.390 0.020
0IN CAU CAR double 1.390 0.020
0IN CAS CAU single 1.390 0.020
0IN CAV CAT single 1.390 0.020
0IN HAF CAF single 1.092 0.020
0IN HAFA CAF single 1.092 0.020
0IN HAI CAI single 1.083 0.020
0IN HAN CAN single 1.083 0.020
0IN HOAO OAO single 0.967 0.020
0IN HAP CAP single 1.083 0.020
0IN HAQ CAQ single 1.083 0.020
0IN HAR CAR single 1.083 0.020
0IN HAS CAS single 1.083 0.020
0IN HAT CAT single 1.083 0.020
0IN HAU CAU single 1.083 0.020
0IN HAV CAV 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
0IN HOAO OAO CAG 109.470 3.000
0IN OAO CAG CAH 120.000 3.000
0IN OAO CAG CAE 120.000 3.000
0IN CAH CAG CAE 120.000 3.000
0IN CAG CAH CAM 120.000 3.000
0IN CAG CAH NAK 120.000 3.000
0IN CAM CAH NAK 120.000 3.000
0IN CAH CAM CAT 120.000 3.000
0IN CAH CAM CAN 120.000 3.000
0IN CAT CAM CAN 120.000 3.000
0IN CAM CAT HAT 120.000 3.000
0IN CAM CAT CAV 120.000 3.000
0IN HAT CAT CAV 120.000 3.000
0IN CAT CAV HAV 120.000 3.000
0IN CAT CAV CAQ 120.000 3.000
0IN HAV CAV CAQ 120.000 3.000
0IN CAV CAQ HAQ 120.000 3.000
0IN CAV CAQ NAK 120.000 3.000
0IN HAQ CAQ NAK 120.000 3.000
0IN CAQ NAK CAH 120.000 3.000
0IN CAM CAN HAN 120.000 3.000
0IN CAM CAN CAI 120.000 3.000
0IN HAN CAN CAI 120.000 3.000
0IN CAN CAI HAI 120.000 3.000
0IN CAN CAI CAE 120.000 3.000
0IN HAI CAI CAE 120.000 3.000
0IN CAI CAE CAF 120.000 3.000
0IN CAI CAE CAG 120.000 3.000
0IN CAF CAE CAG 120.000 3.000
0IN CAE CAF HAF 109.470 3.000
0IN CAE CAF HAFA 109.470 3.000
0IN CAE CAF CAJ 109.470 3.000
0IN HAF CAF HAFA 107.900 3.000
0IN HAF CAF CAJ 109.470 3.000
0IN HAFA CAF CAJ 109.470 3.000
0IN CAF CAJ CAR 120.000 3.000
0IN CAF CAJ CAP 120.000 3.000
0IN CAR CAJ CAP 120.000 3.000
0IN CAJ CAR HAR 120.000 3.000
0IN CAJ CAR CAU 120.000 3.000
0IN HAR CAR CAU 120.000 3.000
0IN CAR CAU HAU 120.000 3.000
0IN CAR CAU CAS 120.000 3.000
0IN HAU CAU CAS 120.000 3.000
0IN CAU CAS HAS 120.000 3.000
0IN CAU CAS NAL 120.000 3.000
0IN HAS CAS NAL 120.000 3.000
0IN CAS NAL CAP 120.000 3.000
0IN NAL CAP HAP 120.000 3.000
0IN NAL CAP CAJ 120.000 3.000
0IN HAP CAP 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
0IN var_1 HOAO OAO CAG CAH -90.051 20.000 1
0IN CONST_1 OAO CAG CAH CAM 180.000 0.000 0
0IN CONST_2 CAG CAH NAK CAQ 180.000 0.000 0
0IN CONST_3 CAG CAH CAM CAN 0.000 0.000 0
0IN CONST_4 CAH CAM CAT CAV 0.000 0.000 0
0IN CONST_5 CAM CAT CAV CAQ 0.000 0.000 0
0IN CONST_6 CAT CAV CAQ NAK 0.000 0.000 0
0IN CONST_7 CAV CAQ NAK CAH 0.000 0.000 0
0IN CONST_8 CAH CAM CAN CAI 0.000 0.000 0
0IN CONST_9 CAM CAN CAI CAE 0.000 0.000 0
0IN CONST_10 CAN CAI CAE CAF 180.000 0.000 0
0IN CONST_11 CAI CAE CAG OAO 180.000 0.000 0
0IN var_2 CAI CAE CAF CAJ -95.304 20.000 2
0IN var_3 CAE CAF CAJ CAR -90.259 20.000 2
0IN CONST_12 CAF CAJ CAP NAL 180.000 0.000 0
0IN CONST_13 CAF CAJ CAR CAU 180.000 0.000 0
0IN CONST_14 CAJ CAR CAU CAS 0.000 0.000 0
0IN CONST_15 CAR CAU CAS NAL 0.000 0.000 0
0IN CONST_16 CAU CAS NAL CAP 0.000 0.000 0
0IN CONST_17 CAS NAL CAP CAJ 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
0IN plan-1 CAE 0.020
0IN plan-1 CAF 0.020
0IN plan-1 CAG 0.020
0IN plan-1 CAI 0.020
0IN plan-1 CAN 0.020
0IN plan-1 CAH 0.020
0IN plan-1 OAO 0.020
0IN plan-1 NAK 0.020
0IN plan-1 CAM 0.020
0IN plan-1 CAQ 0.020
0IN plan-1 CAT 0.020
0IN plan-1 CAV 0.020
0IN plan-1 HAI 0.020
0IN plan-1 HAN 0.020
0IN plan-1 HAQ 0.020
0IN plan-1 HAT 0.020
0IN plan-1 HAV 0.020
0IN plan-2 CAJ 0.020
0IN plan-2 CAF 0.020
0IN plan-2 CAP 0.020
0IN plan-2 CAR 0.020
0IN plan-2 NAL 0.020
0IN plan-2 CAS 0.020
0IN plan-2 CAU 0.020
0IN plan-2 HAP 0.020
0IN plan-2 HAR 0.020
0IN plan-2 HAS 0.020
0IN plan-2 HAU 0.020
# ------------------------------------------------------
|
