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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
NIT NIT '4-NITROANILINE ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NIT
#
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
NIT ON2 O O 0.000 0.000 0.000 0.000
NIT N4 N N 1.000 -1.073 0.577 0.001
NIT ON1 O O -1.000 -1.110 1.795 0.002
NIT C4 C CR6 0.000 -2.332 -0.201 -0.001
NIT C3 C CR16 0.000 -3.549 0.455 -0.001
NIT H3 H H 0.000 -3.580 1.538 0.000
NIT C2 C CR16 0.000 -4.725 -0.268 -0.001
NIT H2 H H 0.000 -5.678 0.246 -0.001
NIT C5 C CR16 0.000 -2.288 -1.584 -0.003
NIT H5 H H 0.000 -1.333 -2.095 -0.008
NIT C6 C CR16 0.000 -3.461 -2.313 0.003
NIT H6 H H 0.000 -3.426 -3.395 0.011
NIT C1 C CR6 0.000 -4.685 -1.657 -0.003
NIT N1 N NH2 0.000 -5.873 -2.392 -0.004
NIT HN12 H H 0.000 -5.856 -3.409 -0.005
NIT HN11 H H 0.000 -6.776 -1.921 -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
NIT ON2 n/a N4 START
NIT N4 ON2 C4 .
NIT ON1 N4 . .
NIT C4 N4 C5 .
NIT C3 C4 C2 .
NIT H3 C3 . .
NIT C2 C3 H2 .
NIT H2 C2 . .
NIT C5 C4 C6 .
NIT H5 C5 . .
NIT C6 C5 C1 .
NIT H6 C6 . .
NIT C1 C6 N1 .
NIT N1 C1 HN11 .
NIT HN12 N1 . .
NIT HN11 N1 . END
NIT C1 C2 . 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
NIT N1 C1 single 1.355 0.020
NIT HN11 N1 single 1.010 0.020
NIT HN12 N1 single 1.010 0.020
NIT C1 C2 double 1.390 0.020
NIT C1 C6 single 1.390 0.020
NIT C2 C3 single 1.390 0.020
NIT H2 C2 single 1.083 0.020
NIT C3 C4 double 1.390 0.020
NIT H3 C3 single 1.083 0.020
NIT C4 N4 single 1.400 0.020
NIT C5 C4 single 1.390 0.020
NIT ON1 N4 single 1.400 0.020
NIT N4 ON2 double 1.220 0.020
NIT C6 C5 double 1.390 0.020
NIT H5 C5 single 1.083 0.020
NIT H6 C6 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
NIT ON2 N4 ON1 120.000 3.000
NIT ON2 N4 C4 120.000 3.000
NIT ON1 N4 C4 120.000 3.000
NIT N4 C4 C3 120.000 3.000
NIT N4 C4 C5 120.000 3.000
NIT C3 C4 C5 120.000 3.000
NIT C4 C3 H3 120.000 3.000
NIT C4 C3 C2 120.000 3.000
NIT H3 C3 C2 120.000 3.000
NIT C3 C2 H2 120.000 3.000
NIT C3 C2 C1 120.000 3.000
NIT H2 C2 C1 120.000 3.000
NIT C4 C5 H5 120.000 3.000
NIT C4 C5 C6 120.000 3.000
NIT H5 C5 C6 120.000 3.000
NIT C5 C6 H6 120.000 3.000
NIT C5 C6 C1 120.000 3.000
NIT H6 C6 C1 120.000 3.000
NIT C6 C1 N1 120.000 3.000
NIT C6 C1 C2 120.000 3.000
NIT N1 C1 C2 120.000 3.000
NIT C1 N1 HN12 120.000 3.000
NIT C1 N1 HN11 120.000 3.000
NIT HN12 N1 HN11 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
NIT var_1 ON2 N4 C4 C5 0.051 20.000 1
NIT CONST_1 N4 C4 C3 C2 180.000 0.000 0
NIT CONST_2 C4 C3 C2 C1 0.000 0.000 0
NIT CONST_3 N4 C4 C5 C6 180.000 0.000 0
NIT CONST_4 C4 C5 C6 C1 0.000 0.000 0
NIT CONST_5 C5 C6 C1 N1 180.000 0.000 0
NIT CONST_6 C6 C1 C2 C3 0.000 0.000 0
NIT CONST_7 C6 C1 N1 HN11 179.693 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
NIT plan-1 N1 0.020
NIT plan-1 C1 0.020
NIT plan-1 HN11 0.020
NIT plan-1 HN12 0.020
NIT plan-2 C1 0.020
NIT plan-2 N1 0.020
NIT plan-2 C2 0.020
NIT plan-2 C6 0.020
NIT plan-2 C3 0.020
NIT plan-2 C4 0.020
NIT plan-2 C5 0.020
NIT plan-2 H2 0.020
NIT plan-2 H3 0.020
NIT plan-2 N4 0.020
NIT plan-2 H5 0.020
NIT plan-2 H6 0.020
NIT plan-2 HN12 0.020
NIT plan-2 HN11 0.020
NIT plan-3 N4 0.020
NIT plan-3 C4 0.020
NIT plan-3 ON1 0.020
NIT plan-3 ON2 0.020
# ------------------------------------------------------
|
