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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
A18 A18 '5-(2-CHLOROBENZYL)-2-FUROIC ACID ' non-polymer 24 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A18
#
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
A18 CLAP CL CL 0.000 0.000 0.000 0.000
A18 CAJ C CR6 0.000 -0.716 1.581 -0.027
A18 CAI C CR16 0.000 -0.204 2.559 -0.861
A18 HAI H H 0.000 0.641 2.336 -1.502
A18 CAH C CR16 0.000 -0.770 3.819 -0.877
A18 HAH H H 0.000 -0.366 4.586 -1.526
A18 CAG C CR16 0.000 -1.852 4.102 -0.064
A18 HAG H H 0.000 -2.295 5.090 -0.076
A18 CAF C CR16 0.000 -2.369 3.123 0.764
A18 HAF H H 0.000 -3.217 3.344 1.399
A18 CAK C CR6 0.000 -1.804 1.862 0.781
A18 CAL C CH2 0.000 -2.367 0.796 1.685
A18 HAL1 H H 0.000 -2.949 1.265 2.481
A18 HAL2 H H 0.000 -1.548 0.222 2.124
A18 CAD C CR5 0.000 -3.254 -0.123 0.885
A18 OAM O O2 0.000 -4.568 0.039 0.689
A18 CAC C CR15 0.000 -2.854 -1.247 0.249
A18 HAC H H 0.000 -1.848 -1.647 0.220
A18 CAB C CR15 0.000 -3.988 -1.799 -0.366
A18 HAB H H 0.000 -4.026 -2.705 -0.958
A18 CAA C CR5 0.000 -5.035 -0.971 -0.075
A18 CAE C C 0.000 -6.422 -1.152 -0.510
A18 OAN O OC -0.500 -6.732 -2.134 -1.219
A18 OAO O OC -0.500 -7.298 -0.327 -0.167
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
A18 CLAP n/a CAJ START
A18 CAJ CLAP CAK .
A18 CAI CAJ CAH .
A18 HAI CAI . .
A18 CAH CAI CAG .
A18 HAH CAH . .
A18 CAG CAH CAF .
A18 HAG CAG . .
A18 CAF CAG HAF .
A18 HAF CAF . .
A18 CAK CAJ CAL .
A18 CAL CAK CAD .
A18 HAL1 CAL . .
A18 HAL2 CAL . .
A18 CAD CAL CAC .
A18 OAM CAD . .
A18 CAC CAD CAB .
A18 HAC CAC . .
A18 CAB CAC CAA .
A18 HAB CAB . .
A18 CAA CAB CAE .
A18 CAE CAA OAO .
A18 OAN CAE . .
A18 OAO CAE . END
A18 CAA OAM . ADD
A18 CAK CAF . 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
A18 OAN CAE deloc 1.250 0.020
A18 CAE CAA single 1.490 0.020
A18 OAO CAE deloc 1.250 0.020
A18 CAA OAM single 1.370 0.020
A18 CAA CAB double 1.387 0.020
A18 OAM CAD single 1.370 0.020
A18 CAB CAC single 1.380 0.020
A18 HAB CAB single 1.083 0.020
A18 CAC CAD double 1.387 0.020
A18 HAC CAC single 1.083 0.020
A18 CAD CAL single 1.510 0.020
A18 CAL CAK single 1.511 0.020
A18 HAL1 CAL single 1.092 0.020
A18 HAL2 CAL single 1.092 0.020
A18 CAK CAF double 1.390 0.020
A18 CAK CAJ single 1.487 0.020
A18 CAF CAG single 1.390 0.020
A18 HAF CAF single 1.083 0.020
A18 CAG CAH double 1.390 0.020
A18 HAG CAG single 1.083 0.020
A18 CAH CAI single 1.390 0.020
A18 HAH CAH single 1.083 0.020
A18 CAI CAJ double 1.390 0.020
A18 HAI CAI single 1.083 0.020
A18 CAJ CLAP single 1.795 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
A18 CLAP CAJ CAI 120.000 3.000
A18 CLAP CAJ CAK 120.000 3.000
A18 CAI CAJ CAK 120.000 3.000
A18 CAJ CAI HAI 120.000 3.000
A18 CAJ CAI CAH 120.000 3.000
A18 HAI CAI CAH 120.000 3.000
A18 CAI CAH HAH 120.000 3.000
A18 CAI CAH CAG 120.000 3.000
A18 HAH CAH CAG 120.000 3.000
A18 CAH CAG HAG 120.000 3.000
A18 CAH CAG CAF 120.000 3.000
A18 HAG CAG CAF 120.000 3.000
A18 CAG CAF HAF 120.000 3.000
A18 CAG CAF CAK 120.000 3.000
A18 HAF CAF CAK 120.000 3.000
A18 CAJ CAK CAL 120.000 3.000
A18 CAJ CAK CAF 120.000 3.000
A18 CAL CAK CAF 120.000 3.000
A18 CAK CAL HAL1 109.470 3.000
A18 CAK CAL HAL2 109.470 3.000
A18 CAK CAL CAD 109.500 3.000
A18 HAL1 CAL HAL2 107.900 3.000
A18 HAL1 CAL CAD 109.470 3.000
A18 HAL2 CAL CAD 109.470 3.000
A18 CAL CAD OAM 126.000 3.000
A18 CAL CAD CAC 126.000 3.000
A18 OAM CAD CAC 108.000 3.000
A18 CAD OAM CAA 108.000 3.000
A18 CAD CAC HAC 126.000 3.000
A18 CAD CAC CAB 108.000 3.000
A18 HAC CAC CAB 126.000 3.000
A18 CAC CAB HAB 126.000 3.000
A18 CAC CAB CAA 108.000 3.000
A18 HAB CAB CAA 126.000 3.000
A18 CAB CAA CAE 126.000 3.000
A18 CAB CAA OAM 108.000 3.000
A18 CAE CAA OAM 108.000 3.000
A18 CAA CAE OAN 120.000 3.000
A18 CAA CAE OAO 120.000 3.000
A18 OAN CAE OAO 123.000 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
A18 CONST_1 CLAP CAJ CAI CAH 180.000 0.000 0
A18 CONST_2 CAJ CAI CAH CAG 0.000 0.000 0
A18 CONST_3 CAI CAH CAG CAF 0.000 0.000 0
A18 CONST_4 CAH CAG CAF CAK 0.000 0.000 0
A18 CONST_5 CLAP CAJ CAK CAL 0.000 0.000 0
A18 CONST_6 CAJ CAK CAF CAG 0.000 0.000 0
A18 var_1 CAJ CAK CAL CAD -80.293 20.000 2
A18 var_2 CAK CAL CAD CAC 90.131 20.000 2
A18 CONST_7 CAL CAD OAM CAA 180.000 0.000 0
A18 CONST_8 CAL CAD CAC CAB 180.000 0.000 0
A18 CONST_9 CAD CAC CAB CAA 0.000 0.000 0
A18 CONST_10 CAC CAB CAA CAE 180.000 0.000 0
A18 CONST_11 CAB CAA OAM CAD 0.000 0.000 0
A18 var_3 CAB CAA CAE OAO 179.391 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
A18 plan-1 CAE 0.020
A18 plan-1 OAN 0.020
A18 plan-1 OAO 0.020
A18 plan-1 CAA 0.020
A18 plan-2 CAA 0.020
A18 plan-2 CAE 0.020
A18 plan-2 OAM 0.020
A18 plan-2 CAB 0.020
A18 plan-2 CAC 0.020
A18 plan-2 CAD 0.020
A18 plan-2 HAB 0.020
A18 plan-2 HAC 0.020
A18 plan-2 CAL 0.020
A18 plan-3 CAK 0.020
A18 plan-3 CAL 0.020
A18 plan-3 CAF 0.020
A18 plan-3 CAJ 0.020
A18 plan-3 CAG 0.020
A18 plan-3 CAH 0.020
A18 plan-3 CAI 0.020
A18 plan-3 HAF 0.020
A18 plan-3 HAG 0.020
A18 plan-3 HAH 0.020
A18 plan-3 HAI 0.020
A18 plan-3 CLAP 0.020
# ------------------------------------------------------
|
