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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
265 265 '2-nitrothiophene ' non-polymer 11 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_265
#
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
265 OAA O O 0.000 0.000 0.000 0.000
265 NAH N N 1.000 -0.836 -0.887 0.000
265 OAB O O -1.000 -0.486 -2.052 0.000
265 CAG C CR5 0.000 -2.276 -0.545 -0.001
265 CAE C CR15 0.000 -3.276 -1.428 -0.001
265 HAE H H 0.000 -3.108 -2.498 -0.002
265 SAF S S2 0.000 -2.932 1.088 0.000
265 CAD C CR15 0.000 -4.574 0.460 0.000
265 HAD H H 0.000 -5.473 1.063 0.000
265 CAC C CR15 0.000 -4.544 -0.874 0.000
265 HAC H H 0.000 -5.443 -1.477 0.001
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
265 OAA n/a NAH START
265 NAH OAA CAG .
265 OAB NAH . .
265 CAG NAH SAF .
265 CAE CAG HAE .
265 HAE CAE . .
265 SAF CAG CAD .
265 CAD SAF CAC .
265 HAD CAD . .
265 CAC CAD HAC .
265 HAC CAC . END
265 CAE CAC . 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
265 CAE CAC single 1.380 0.020
265 CAE CAG double 1.387 0.020
265 CAC CAD double 1.380 0.020
265 CAD SAF single 1.745 0.020
265 SAF CAG single 1.745 0.020
265 CAG NAH single 1.365 0.020
265 OAB NAH single 1.400 0.020
265 NAH OAA double 1.220 0.020
265 HAE CAE single 1.083 0.020
265 HAC CAC single 1.083 0.020
265 HAD CAD 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
265 OAA NAH OAB 120.000 3.000
265 OAA NAH CAG 120.000 3.000
265 OAB NAH CAG 120.000 3.000
265 NAH CAG CAE 108.000 3.000
265 NAH CAG SAF 108.000 3.000
265 CAE CAG SAF 108.000 3.000
265 CAG CAE HAE 126.000 3.000
265 CAG CAE CAC 108.000 3.000
265 HAE CAE CAC 126.000 3.000
265 CAG SAF CAD 90.951 3.000
265 SAF CAD HAD 108.000 3.000
265 SAF CAD CAC 108.000 3.000
265 HAD CAD CAC 126.000 3.000
265 CAD CAC HAC 126.000 3.000
265 CAD CAC CAE 108.000 3.000
265 HAC CAC CAE 126.000 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
265 var_1 OAA NAH CAG SAF -0.090 20.000 1
265 CONST_1 NAH CAG CAE CAC 180.000 0.000 0
265 CONST_2 CAG CAE CAC CAD 0.000 0.000 0
265 CONST_3 NAH CAG SAF CAD 180.000 0.000 0
265 CONST_4 CAG SAF CAD CAC 0.000 0.000 0
265 CONST_5 SAF CAD CAC CAE 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
265 plan-1 CAE 0.020
265 plan-1 CAC 0.020
265 plan-1 CAG 0.020
265 plan-1 HAE 0.020
265 plan-1 CAD 0.020
265 plan-1 SAF 0.020
265 plan-1 HAC 0.020
265 plan-1 HAD 0.020
265 plan-1 NAH 0.020
265 plan-2 NAH 0.020
265 plan-2 CAG 0.020
265 plan-2 OAB 0.020
265 plan-2 OAA 0.020
# ------------------------------------------------------
|
