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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
259 259 '1-(methylsulfanyl)-4-nitrobenzene ' non-polymer 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_259
#
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
259 OAB O O 0.000 0.000 0.000 0.000
259 NAK N N 1.000 -0.957 -0.754 0.000
259 OAC O O -1.000 -0.782 -1.960 -0.001
259 CAJ C CR6 0.000 -2.331 -0.205 0.000
259 CAF C CR16 0.000 -3.416 -1.063 -0.001
259 HAF H H 0.000 -3.259 -2.134 -0.003
259 CAD C CR16 0.000 -4.700 -0.555 0.001
259 HAD H H 0.000 -5.549 -1.228 0.002
259 CAG C CR16 0.000 -2.528 1.164 0.001
259 HAG H H 0.000 -1.676 1.832 0.006
259 CAE C CR16 0.000 -3.808 1.679 -0.004
259 HAE H H 0.000 -3.961 2.751 -0.013
259 CAI C CR6 0.000 -4.902 0.821 0.001
259 SAH S S2 0.000 -6.538 1.474 0.003
259 CAA C CH3 0.000 -6.261 3.266 0.004
259 HAA3 H H 0.000 -5.712 3.551 -0.860
259 HAA2 H H 0.000 -7.192 3.778 0.004
259 HAA1 H H 0.000 -5.713 3.549 0.869
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
259 OAB n/a NAK START
259 NAK OAB CAJ .
259 OAC NAK . .
259 CAJ NAK CAG .
259 CAF CAJ CAD .
259 HAF CAF . .
259 CAD CAF HAD .
259 HAD CAD . .
259 CAG CAJ CAE .
259 HAG CAG . .
259 CAE CAG CAI .
259 HAE CAE . .
259 CAI CAE SAH .
259 SAH CAI CAA .
259 CAA SAH HAA1 .
259 HAA3 CAA . .
259 HAA2 CAA . .
259 HAA1 CAA . END
259 CAI CAD . 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
259 CAA SAH single 1.762 0.020
259 SAH CAI single 1.695 0.020
259 CAI CAD double 1.390 0.020
259 CAI CAE single 1.390 0.020
259 CAD CAF single 1.390 0.020
259 CAF CAJ double 1.390 0.020
259 CAJ NAK single 1.400 0.020
259 CAG CAJ single 1.390 0.020
259 OAC NAK single 1.400 0.020
259 NAK OAB double 1.220 0.020
259 CAE CAG double 1.390 0.020
259 HAA1 CAA single 1.059 0.020
259 HAA2 CAA single 1.059 0.020
259 HAA3 CAA single 1.059 0.020
259 HAD CAD single 1.083 0.020
259 HAF CAF single 1.083 0.020
259 HAG CAG single 1.083 0.020
259 HAE CAE 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
259 OAB NAK OAC 120.000 3.000
259 OAB NAK CAJ 120.000 3.000
259 OAC NAK CAJ 120.000 3.000
259 NAK CAJ CAF 120.000 3.000
259 NAK CAJ CAG 120.000 3.000
259 CAF CAJ CAG 120.000 3.000
259 CAJ CAF HAF 120.000 3.000
259 CAJ CAF CAD 120.000 3.000
259 HAF CAF CAD 120.000 3.000
259 CAF CAD HAD 120.000 3.000
259 CAF CAD CAI 120.000 3.000
259 HAD CAD CAI 120.000 3.000
259 CAJ CAG HAG 120.000 3.000
259 CAJ CAG CAE 120.000 3.000
259 HAG CAG CAE 120.000 3.000
259 CAG CAE HAE 120.000 3.000
259 CAG CAE CAI 120.000 3.000
259 HAE CAE CAI 120.000 3.000
259 CAE CAI SAH 120.000 3.000
259 CAE CAI CAD 120.000 3.000
259 SAH CAI CAD 120.000 3.000
259 CAI SAH CAA 102.987 3.000
259 SAH CAA HAA3 109.500 3.000
259 SAH CAA HAA2 109.500 3.000
259 SAH CAA HAA1 109.500 3.000
259 HAA3 CAA HAA2 109.470 3.000
259 HAA3 CAA HAA1 109.470 3.000
259 HAA2 CAA HAA1 109.470 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
259 var_1 OAB NAK CAJ CAG -0.092 20.000 1
259 CONST_1 NAK CAJ CAF CAD 180.000 0.000 0
259 CONST_2 CAJ CAF CAD CAI 0.000 0.000 0
259 CONST_3 NAK CAJ CAG CAE 180.000 0.000 0
259 CONST_4 CAJ CAG CAE CAI 0.000 0.000 0
259 CONST_5 CAG CAE CAI SAH 180.000 0.000 0
259 CONST_6 CAE CAI CAD CAF 0.000 0.000 0
259 var_2 CAE CAI SAH CAA -0.244 20.000 1
259 var_3 CAI SAH CAA HAA1 -60.055 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
259 plan-1 CAI 0.020
259 plan-1 SAH 0.020
259 plan-1 CAD 0.020
259 plan-1 CAE 0.020
259 plan-1 CAF 0.020
259 plan-1 CAJ 0.020
259 plan-1 CAG 0.020
259 plan-1 HAD 0.020
259 plan-1 HAF 0.020
259 plan-1 NAK 0.020
259 plan-1 HAG 0.020
259 plan-1 HAE 0.020
259 plan-2 NAK 0.020
259 plan-2 CAJ 0.020
259 plan-2 OAC 0.020
259 plan-2 OAB 0.020
# ------------------------------------------------------
|
