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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
3IO 3IO '3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACI' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3IO
#
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
3IO OAA O OC -0.500 0.000 0.000 0.000
3IO CAK C C 0.000 -0.746 -0.094 -1.000
3IO OAC O OC -0.500 -0.271 -0.449 -2.102
3IO CAL C C 0.000 -2.199 0.217 -0.878
3IO OAB O O 0.000 -2.919 0.127 -1.844
3IO CAI C CH2 0.000 -2.769 0.644 0.449
3IO HAI1 H H 0.000 -2.274 1.560 0.780
3IO HAI2 H H 0.000 -2.604 -0.144 1.187
3IO CAM C CR5 0.000 -4.248 0.896 0.303
3IO CAO C CR56 0.000 -5.314 -0.105 0.379
3IO CAH C CR15 0.000 -4.837 2.080 0.071
3IO HAH H H 0.000 -4.315 3.022 -0.041
3IO NAJ N NR15 0.000 -6.193 1.919 -0.001
3IO HNAJ H H 0.000 -6.877 2.684 -0.173
3IO CAN C CR56 0.000 -6.520 0.596 0.186
3IO CAF C CR16 0.000 -7.723 -0.101 0.210
3IO HAF H H 0.000 -8.658 0.424 0.058
3IO CAD C CR16 0.000 -7.722 -1.461 0.427
3IO HAD H H 0.000 -8.661 -2.001 0.446
3IO CAE C CR16 0.000 -6.531 -2.147 0.623
3IO HAE H H 0.000 -6.549 -3.217 0.791
3IO CAG C CR16 0.000 -5.338 -1.483 0.604
3IO HAG H H 0.000 -4.413 -2.024 0.762
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
3IO OAA n/a CAK START
3IO CAK OAA CAL .
3IO OAC CAK . .
3IO CAL CAK CAI .
3IO OAB CAL . .
3IO CAI CAL CAM .
3IO HAI1 CAI . .
3IO HAI2 CAI . .
3IO CAM CAI CAH .
3IO CAO CAM . .
3IO CAH CAM NAJ .
3IO HAH CAH . .
3IO NAJ CAH CAN .
3IO HNAJ NAJ . .
3IO CAN NAJ CAF .
3IO CAF CAN CAD .
3IO HAF CAF . .
3IO CAD CAF CAE .
3IO HAD CAD . .
3IO CAE CAD CAG .
3IO HAE CAE . .
3IO CAG CAE HAG .
3IO HAG CAG . END
3IO CAO CAG . ADD
3IO CAO CAN . 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
3IO CAO CAG single 1.390 0.020
3IO CAO CAN double 1.490 0.020
3IO CAO CAM single 1.490 0.020
3IO CAG CAE double 1.390 0.020
3IO HAG CAG single 1.083 0.020
3IO CAE CAD single 1.390 0.020
3IO HAE CAE single 1.083 0.020
3IO CAD CAF double 1.390 0.020
3IO HAD CAD single 1.083 0.020
3IO CAF CAN single 1.390 0.020
3IO HAF CAF single 1.083 0.020
3IO CAN NAJ single 1.340 0.020
3IO NAJ CAH single 1.350 0.020
3IO HNAJ NAJ single 1.040 0.020
3IO CAH CAM double 1.387 0.020
3IO HAH CAH single 1.083 0.020
3IO CAM CAI single 1.510 0.020
3IO CAI CAL single 1.510 0.020
3IO HAI1 CAI single 1.092 0.020
3IO HAI2 CAI single 1.092 0.020
3IO OAB CAL double 1.220 0.020
3IO CAL CAK single 1.460 0.020
3IO OAC CAK deloc 1.250 0.020
3IO CAK OAA deloc 1.250 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
3IO OAA CAK OAC 123.000 3.000
3IO OAA CAK CAL 120.000 3.000
3IO OAC CAK CAL 120.000 3.000
3IO CAK CAL OAB 120.500 3.000
3IO CAK CAL CAI 120.000 3.000
3IO OAB CAL CAI 120.500 3.000
3IO CAL CAI HAI1 109.470 3.000
3IO CAL CAI HAI2 109.470 3.000
3IO CAL CAI CAM 109.500 3.000
3IO HAI1 CAI HAI2 107.900 3.000
3IO HAI1 CAI CAM 109.470 3.000
3IO HAI2 CAI CAM 109.470 3.000
3IO CAI CAM CAO 126.000 3.000
3IO CAI CAM CAH 126.000 3.000
3IO CAO CAM CAH 108.000 3.000
3IO CAM CAO CAG 126.000 3.000
3IO CAM CAO CAN 108.000 3.000
3IO CAG CAO CAN 120.000 3.000
3IO CAM CAH HAH 126.000 3.000
3IO CAM CAH NAJ 108.000 3.000
3IO HAH CAH NAJ 126.000 3.000
3IO CAH NAJ HNAJ 126.000 3.000
3IO CAH NAJ CAN 108.000 3.000
3IO HNAJ NAJ CAN 126.000 3.000
3IO NAJ CAN CAF 132.000 3.000
3IO NAJ CAN CAO 108.000 3.000
3IO CAF CAN CAO 120.000 3.000
3IO CAN CAF HAF 120.000 3.000
3IO CAN CAF CAD 120.000 3.000
3IO HAF CAF CAD 120.000 3.000
3IO CAF CAD HAD 120.000 3.000
3IO CAF CAD CAE 120.000 3.000
3IO HAD CAD CAE 120.000 3.000
3IO CAD CAE HAE 120.000 3.000
3IO CAD CAE CAG 120.000 3.000
3IO HAE CAE CAG 120.000 3.000
3IO CAE CAG HAG 120.000 3.000
3IO CAE CAG CAO 120.000 3.000
3IO HAG CAG CAO 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
3IO var_1 OAA CAK CAL CAI 0.008 20.000 1
3IO var_2 CAK CAL CAI CAM -179.992 20.000 3
3IO var_3 CAL CAI CAM CAH -95.038 20.000 2
3IO CONST_1 CAI CAM CAO CAG 0.000 0.000 0
3IO CONST_2 CAM CAO CAG CAE 180.000 0.000 0
3IO CONST_3 CAM CAO CAN NAJ 0.000 0.000 0
3IO CONST_4 CAI CAM CAH NAJ 180.000 0.000 0
3IO CONST_5 CAM CAH NAJ CAN 0.000 0.000 0
3IO CONST_6 CAH NAJ CAN CAF 180.000 0.000 0
3IO CONST_7 NAJ CAN CAF CAD 180.000 0.000 0
3IO CONST_8 CAN CAF CAD CAE 0.000 0.000 0
3IO CONST_9 CAF CAD CAE CAG 0.000 0.000 0
3IO CONST_10 CAD CAE CAG CAO 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
3IO plan-1 CAO 0.020
3IO plan-1 CAG 0.020
3IO plan-1 CAN 0.020
3IO plan-1 CAM 0.020
3IO plan-1 NAJ 0.020
3IO plan-1 CAH 0.020
3IO plan-1 CAE 0.020
3IO plan-1 HAG 0.020
3IO plan-1 CAD 0.020
3IO plan-1 CAF 0.020
3IO plan-1 HAE 0.020
3IO plan-1 HAD 0.020
3IO plan-1 HAF 0.020
3IO plan-1 HNAJ 0.020
3IO plan-1 HAH 0.020
3IO plan-1 CAI 0.020
3IO plan-2 CAL 0.020
3IO plan-2 CAI 0.020
3IO plan-2 OAB 0.020
3IO plan-2 CAK 0.020
3IO plan-3 CAK 0.020
3IO plan-3 CAL 0.020
3IO plan-3 OAC 0.020
3IO plan-3 OAA 0.020
# ------------------------------------------------------
|
