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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
XCG XCG '2-(2-BENZOFURANYL)-2-IMIDAZOLINE ' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XCG
#
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
XCG HAG H H 0.000 0.004 -0.001 -0.004
XCG CAG C CR15 0.000 -0.986 0.439 0.000
XCG CAF C CR15 0.000 -1.262 1.760 0.001
XCG HAF H H 0.000 -0.541 2.568 0.002
XCG NAH N NR15 0.000 -2.626 1.886 0.000
XCG HAH H H 0.000 -3.165 2.775 -0.001
XCG NAI N NRD5 0.000 -2.141 -0.235 0.005
XCG CAK C CR5 0.000 -3.143 0.620 0.000
XCG CAL C CR5 0.000 -4.573 0.274 -0.001
XCG CAE C CR15 0.000 -5.070 -0.989 -0.002
XCG HAE H H 0.000 -4.504 -1.912 -0.003
XCG OAJ O O2 0.000 -5.587 1.163 0.000
XCG CAN C CR56 0.000 -6.779 0.532 0.000
XCG CAM C CR56 0.000 -6.528 -0.851 -0.001
XCG CAD C CR16 0.000 -8.093 0.982 0.000
XCG HAD H H 0.000 -8.303 2.044 -0.001
XCG CAB C CR16 0.000 -9.130 0.073 0.001
XCG HAB H H 0.000 -10.153 0.428 0.001
XCG CAA C CR16 0.000 -8.876 -1.291 0.000
XCG HAA H H 0.000 -9.702 -1.992 0.002
XCG CAC C CR16 0.000 -7.591 -1.757 -0.001
XCG HAC H H 0.000 -7.398 -2.822 -0.003
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
XCG HAG n/a CAG START
XCG CAG HAG NAI .
XCG CAF CAG NAH .
XCG HAF CAF . .
XCG NAH CAF HAH .
XCG HAH NAH . .
XCG NAI CAG CAK .
XCG CAK NAI CAL .
XCG CAL CAK OAJ .
XCG CAE CAL HAE .
XCG HAE CAE . .
XCG OAJ CAL CAN .
XCG CAN OAJ CAD .
XCG CAM CAN . .
XCG CAD CAN CAB .
XCG HAD CAD . .
XCG CAB CAD CAA .
XCG HAB CAB . .
XCG CAA CAB CAC .
XCG HAA CAA . .
XCG CAC CAA HAC .
XCG HAC CAC . END
XCG CAE CAM . ADD
XCG CAM CAC . ADD
XCG CAK NAH . 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
XCG CAE CAM single 1.440 0.020
XCG CAE CAL double 1.387 0.020
XCG CAM CAC single 1.390 0.020
XCG CAM CAN double 1.490 0.020
XCG CAC CAA double 1.390 0.020
XCG CAA CAB single 1.390 0.020
XCG CAB CAD double 1.390 0.020
XCG CAD CAN single 1.390 0.020
XCG CAN OAJ single 1.329 0.020
XCG OAJ CAL single 1.370 0.020
XCG CAL CAK single 1.490 0.020
XCG CAK NAH single 1.340 0.020
XCG CAK NAI double 1.350 0.020
XCG NAH CAF single 1.350 0.020
XCG CAF CAG double 1.380 0.020
XCG NAI CAG single 1.350 0.020
XCG HAE CAE single 1.083 0.020
XCG HAC CAC single 1.083 0.020
XCG HAA CAA single 1.083 0.020
XCG HAB CAB single 1.083 0.020
XCG HAD CAD single 1.083 0.020
XCG HAH NAH single 1.040 0.020
XCG HAF CAF single 1.083 0.020
XCG CAG HAG 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
XCG HAG CAG CAF 126.000 3.000
XCG HAG CAG NAI 126.000 3.000
XCG CAF CAG NAI 108.000 3.000
XCG CAG CAF HAF 126.000 3.000
XCG CAG CAF NAH 108.000 3.000
XCG HAF CAF NAH 126.000 3.000
XCG CAF NAH HAH 126.000 3.000
XCG CAF NAH CAK 108.000 3.000
XCG HAH NAH CAK 126.000 3.000
XCG CAG NAI CAK 108.000 3.000
XCG NAI CAK CAL 108.000 3.000
XCG NAI CAK NAH 108.000 3.000
XCG CAL CAK NAH 108.000 3.000
XCG CAK CAL CAE 108.000 3.000
XCG CAK CAL OAJ 108.000 3.000
XCG CAE CAL OAJ 108.000 3.000
XCG CAL CAE HAE 126.000 3.000
XCG CAL CAE CAM 108.000 3.000
XCG HAE CAE CAM 108.000 3.000
XCG CAL OAJ CAN 120.000 3.000
XCG OAJ CAN CAM 120.000 3.000
XCG OAJ CAN CAD 120.000 3.000
XCG CAM CAN CAD 120.000 3.000
XCG CAN CAM CAE 120.000 3.000
XCG CAN CAM CAC 120.000 3.000
XCG CAE CAM CAC 126.000 3.000
XCG CAN CAD HAD 120.000 3.000
XCG CAN CAD CAB 120.000 3.000
XCG HAD CAD CAB 120.000 3.000
XCG CAD CAB HAB 120.000 3.000
XCG CAD CAB CAA 120.000 3.000
XCG HAB CAB CAA 120.000 3.000
XCG CAB CAA HAA 120.000 3.000
XCG CAB CAA CAC 120.000 3.000
XCG HAA CAA CAC 120.000 3.000
XCG CAA CAC HAC 120.000 3.000
XCG CAA CAC CAM 120.000 3.000
XCG HAC CAC CAM 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
XCG CONST_1 HAG CAG CAF NAH 180.000 0.000 0
XCG CONST_2 CAG CAF NAH CAK 0.000 0.000 0
XCG CONST_3 HAG CAG NAI CAK 180.000 0.000 0
XCG CONST_4 CAG NAI CAK CAL 180.000 0.000 0
XCG CONST_5 NAI CAK NAH CAF 0.000 0.000 0
XCG CONST_6 NAI CAK CAL OAJ 180.000 0.000 0
XCG CONST_7 CAK CAL CAE CAM 180.000 0.000 0
XCG CONST_8 CAL CAE CAM CAN 0.000 0.000 0
XCG CONST_9 CAK CAL OAJ CAN 180.000 0.000 0
XCG CONST_10 CAL OAJ CAN CAD 180.000 0.000 0
XCG CONST_11 OAJ CAN CAM CAE 0.000 0.000 0
XCG CONST_12 CAN CAM CAC CAA 0.000 0.000 0
XCG CONST_13 OAJ CAN CAD CAB 180.000 0.000 0
XCG CONST_14 CAN CAD CAB CAA 0.000 0.000 0
XCG CONST_15 CAD CAB CAA CAC 0.000 0.000 0
XCG CONST_16 CAB CAA CAC CAM 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
XCG plan-1 CAE 0.020
XCG plan-1 CAM 0.020
XCG plan-1 CAL 0.020
XCG plan-1 HAE 0.020
XCG plan-1 OAJ 0.020
XCG plan-1 CAC 0.020
XCG plan-1 CAN 0.020
XCG plan-1 CAA 0.020
XCG plan-1 CAB 0.020
XCG plan-1 CAD 0.020
XCG plan-1 HAC 0.020
XCG plan-1 HAA 0.020
XCG plan-1 HAB 0.020
XCG plan-1 HAD 0.020
XCG plan-1 CAK 0.020
XCG plan-2 CAK 0.020
XCG plan-2 CAL 0.020
XCG plan-2 NAH 0.020
XCG plan-2 NAI 0.020
XCG plan-2 CAF 0.020
XCG plan-2 CAG 0.020
XCG plan-2 HAH 0.020
XCG plan-2 HAF 0.020
XCG plan-2 HAG 0.020
# ------------------------------------------------------
|
