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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
A05 A05 '5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ' non-polymer 23 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A05
#
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
A05 CLAR CL CL 0.000 0.000 0.000 0.000
A05 CAJ C CR6 0.000 -1.700 -0.292 -0.196
A05 CAI C CR16 0.000 -2.144 -1.166 -1.168
A05 HAI H H 0.000 -1.431 -1.673 -1.806
A05 CAF C CR6 0.000 -3.499 -1.396 -1.329
A05 NAL N N 1.000 -3.968 -2.331 -2.377
A05 OAP O O 0.000 -3.163 -2.895 -3.094
A05 OAQ O O -1.000 -5.161 -2.535 -2.522
A05 CAH C CR16 0.000 -4.417 -0.757 -0.515
A05 HAH H H 0.000 -5.476 -0.941 -0.647
A05 CAK C CR16 0.000 -3.988 0.115 0.463
A05 HAK H H 0.000 -4.709 0.615 1.099
A05 CAG C CR6 0.000 -2.623 0.353 0.633
A05 CAC C CR5 0.000 -2.156 1.285 1.679
A05 OAM O O2 0.000 -2.615 2.531 1.878
A05 CAE C CR15 0.000 -1.183 1.024 2.601
A05 HAE H H 0.000 -0.620 0.104 2.699
A05 CAD C CR15 0.000 -1.050 2.167 3.394
A05 HAD H H 0.000 -0.365 2.304 4.222
A05 CAA C CR5 0.000 -1.960 3.088 2.919
A05 CAB C C 0.000 -2.175 4.435 3.447
A05 OAN O OC -0.500 -3.031 5.183 2.925
A05 OAO O OC -0.500 -1.502 4.840 4.421
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
A05 CLAR n/a CAJ START
A05 CAJ CLAR CAG .
A05 CAI CAJ CAF .
A05 HAI CAI . .
A05 CAF CAI CAH .
A05 NAL CAF OAQ .
A05 OAP NAL . .
A05 OAQ NAL . .
A05 CAH CAF CAK .
A05 HAH CAH . .
A05 CAK CAH HAK .
A05 HAK CAK . .
A05 CAG CAJ CAC .
A05 CAC CAG CAE .
A05 OAM CAC . .
A05 CAE CAC CAD .
A05 HAE CAE . .
A05 CAD CAE CAA .
A05 HAD CAD . .
A05 CAA CAD CAB .
A05 CAB CAA OAO .
A05 OAN CAB . .
A05 OAO CAB . END
A05 CAA OAM . ADD
A05 CAG CAK . 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
A05 OAN CAB deloc 1.250 0.020
A05 OAO CAB deloc 1.250 0.020
A05 CAB CAA single 1.490 0.020
A05 CAA OAM single 1.370 0.020
A05 CAA CAD double 1.387 0.020
A05 OAM CAC single 1.370 0.020
A05 CAD CAE single 1.380 0.020
A05 HAD CAD single 1.083 0.020
A05 CAE CAC double 1.387 0.020
A05 HAE CAE single 1.083 0.020
A05 CAC CAG single 1.490 0.020
A05 CAG CAK double 1.390 0.020
A05 CAG CAJ single 1.487 0.020
A05 CAK CAH single 1.390 0.020
A05 HAK CAK single 1.083 0.020
A05 CAH CAF double 1.390 0.020
A05 HAH CAH single 1.083 0.020
A05 NAL CAF single 1.400 0.020
A05 CAF CAI single 1.390 0.020
A05 OAQ NAL single 1.400 0.020
A05 OAP NAL double 1.220 0.020
A05 CAI CAJ double 1.390 0.020
A05 HAI CAI single 1.083 0.020
A05 CAJ CLAR 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
A05 CLAR CAJ CAI 120.000 3.000
A05 CLAR CAJ CAG 120.000 3.000
A05 CAI CAJ CAG 120.000 3.000
A05 CAJ CAI HAI 120.000 3.000
A05 CAJ CAI CAF 120.000 3.000
A05 HAI CAI CAF 120.000 3.000
A05 CAI CAF NAL 120.000 3.000
A05 CAI CAF CAH 120.000 3.000
A05 NAL CAF CAH 120.000 3.000
A05 CAF NAL OAP 120.000 3.000
A05 CAF NAL OAQ 120.000 3.000
A05 OAP NAL OAQ 120.000 3.000
A05 CAF CAH HAH 120.000 3.000
A05 CAF CAH CAK 120.000 3.000
A05 HAH CAH CAK 120.000 3.000
A05 CAH CAK HAK 120.000 3.000
A05 CAH CAK CAG 120.000 3.000
A05 HAK CAK CAG 120.000 3.000
A05 CAJ CAG CAC 120.000 3.000
A05 CAJ CAG CAK 120.000 3.000
A05 CAC CAG CAK 120.000 3.000
A05 CAG CAC OAM 126.000 3.000
A05 CAG CAC CAE 126.000 3.000
A05 OAM CAC CAE 108.000 3.000
A05 CAC OAM CAA 108.000 3.000
A05 CAC CAE HAE 126.000 3.000
A05 CAC CAE CAD 108.000 3.000
A05 HAE CAE CAD 126.000 3.000
A05 CAE CAD HAD 126.000 3.000
A05 CAE CAD CAA 108.000 3.000
A05 HAD CAD CAA 126.000 3.000
A05 CAD CAA CAB 126.000 3.000
A05 CAD CAA OAM 108.000 3.000
A05 CAB CAA OAM 108.000 3.000
A05 CAA CAB OAN 120.000 3.000
A05 CAA CAB OAO 120.000 3.000
A05 OAN CAB 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
A05 CONST_1 CLAR CAJ CAI CAF 180.000 0.000 0
A05 CONST_2 CAJ CAI CAF CAH 0.000 0.000 0
A05 var_1 CAI CAF NAL OAQ -179.954 20.000 1
A05 CONST_3 CAI CAF CAH CAK 0.000 0.000 0
A05 CONST_4 CAF CAH CAK CAG 0.000 0.000 0
A05 CONST_5 CLAR CAJ CAG CAC 0.000 0.000 0
A05 CONST_6 CAJ CAG CAK CAH 0.000 0.000 0
A05 var_2 CAJ CAG CAC CAE -50.105 20.000 1
A05 CONST_7 CAG CAC OAM CAA 180.000 0.000 0
A05 CONST_8 CAG CAC CAE CAD 180.000 0.000 0
A05 CONST_9 CAC CAE CAD CAA 0.000 0.000 0
A05 CONST_10 CAE CAD CAA CAB 180.000 0.000 0
A05 CONST_11 CAD CAA OAM CAC 0.000 0.000 0
A05 var_3 CAD CAA CAB OAO -0.307 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
A05 plan-1 CAB 0.020
A05 plan-1 OAN 0.020
A05 plan-1 OAO 0.020
A05 plan-1 CAA 0.020
A05 plan-2 CAA 0.020
A05 plan-2 CAB 0.020
A05 plan-2 OAM 0.020
A05 plan-2 CAD 0.020
A05 plan-2 CAE 0.020
A05 plan-2 CAC 0.020
A05 plan-2 HAD 0.020
A05 plan-2 HAE 0.020
A05 plan-2 CAG 0.020
A05 plan-3 CAG 0.020
A05 plan-3 CAC 0.020
A05 plan-3 CAK 0.020
A05 plan-3 CAJ 0.020
A05 plan-3 CAH 0.020
A05 plan-3 CAF 0.020
A05 plan-3 CAI 0.020
A05 plan-3 HAK 0.020
A05 plan-3 HAH 0.020
A05 plan-3 NAL 0.020
A05 plan-3 HAI 0.020
A05 plan-3 CLAR 0.020
A05 plan-4 NAL 0.020
A05 plan-4 CAF 0.020
A05 plan-4 OAQ 0.020
A05 plan-4 OAP 0.020
# ------------------------------------------------------
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