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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
NPA NPA '2-(4-HYDROXY-3-NITROPHENYL)ACETIC AC' non-polymer 20 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPA
#
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
NPA O5 O OC -0.500 0.000 0.000 0.000
NPA C8 C C 0.000 -1.162 0.132 -0.445
NPA O4 O OC -0.500 -1.647 1.275 -0.596
NPA C7 C CH2 0.000 -1.976 -1.084 -0.798
NPA H71 H H 0.000 -2.101 -1.708 0.090
NPA H72 H H 0.000 -1.460 -1.655 -1.572
NPA C1 C CR6 0.000 -3.328 -0.654 -1.306
NPA C6 C CR16 0.000 -3.511 -0.422 -2.662
NPA H6 H H 0.000 -2.681 -0.553 -3.346
NPA C5 C CR16 0.000 -4.741 -0.028 -3.149
NPA H5 H H 0.000 -4.872 0.151 -4.209
NPA C4 C CR6 0.000 -5.809 0.140 -2.280
NPA O3 O OH1 0.000 -7.019 0.526 -2.752
NPA HO3 H H 0.000 -7.538 -0.256 -2.981
NPA C3 C CR6 0.000 -5.625 -0.096 -0.900
NPA C2 C CR16 0.000 -4.362 -0.501 -0.431
NPA H2 H H 0.000 -4.212 -0.692 0.624
NPA N1 N N 1.000 -6.645 0.061 -0.046
NPA O1 O O -1.000 -7.737 0.409 -0.458
NPA O2 O O 0.000 -6.481 -0.143 1.144
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
NPA O5 n/a C8 START
NPA C8 O5 C7 .
NPA O4 C8 . .
NPA C7 C8 C1 .
NPA H71 C7 . .
NPA H72 C7 . .
NPA C1 C7 C6 .
NPA C6 C1 C5 .
NPA H6 C6 . .
NPA C5 C6 C4 .
NPA H5 C5 . .
NPA C4 C5 C3 .
NPA O3 C4 HO3 .
NPA HO3 O3 . .
NPA C3 C4 N1 .
NPA C2 C3 H2 .
NPA H2 C2 . .
NPA N1 C3 O2 .
NPA O1 N1 . .
NPA O2 N1 . END
NPA 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
NPA C1 C2 double 1.390 0.020
NPA C6 C1 single 1.390 0.020
NPA C1 C7 single 1.511 0.020
NPA C2 C3 single 1.390 0.020
NPA H2 C2 single 1.083 0.020
NPA C3 C4 double 1.487 0.020
NPA N1 C3 single 1.400 0.020
NPA C4 C5 single 1.390 0.020
NPA O3 C4 single 1.362 0.020
NPA C5 C6 double 1.390 0.020
NPA H5 C5 single 1.083 0.020
NPA H6 C6 single 1.083 0.020
NPA C7 C8 single 1.510 0.020
NPA H71 C7 single 1.092 0.020
NPA H72 C7 single 1.092 0.020
NPA O4 C8 deloc 1.250 0.020
NPA C8 O5 deloc 1.250 0.020
NPA O1 N1 single 1.400 0.020
NPA O2 N1 double 1.220 0.020
NPA HO3 O3 single 0.967 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
NPA O5 C8 O4 123.000 3.000
NPA O5 C8 C7 118.500 3.000
NPA O4 C8 C7 118.500 3.000
NPA C8 C7 H71 109.470 3.000
NPA C8 C7 H72 109.470 3.000
NPA C8 C7 C1 109.470 3.000
NPA H71 C7 H72 107.900 3.000
NPA H71 C7 C1 109.470 3.000
NPA H72 C7 C1 109.470 3.000
NPA C7 C1 C6 120.000 3.000
NPA C7 C1 C2 120.000 3.000
NPA C6 C1 C2 120.000 3.000
NPA C1 C6 H6 120.000 3.000
NPA C1 C6 C5 120.000 3.000
NPA H6 C6 C5 120.000 3.000
NPA C6 C5 H5 120.000 3.000
NPA C6 C5 C4 120.000 3.000
NPA H5 C5 C4 120.000 3.000
NPA C5 C4 O3 120.000 3.000
NPA C5 C4 C3 120.000 3.000
NPA O3 C4 C3 120.000 3.000
NPA C4 O3 HO3 109.470 3.000
NPA C4 C3 C2 120.000 3.000
NPA C4 C3 N1 120.000 3.000
NPA C2 C3 N1 120.000 3.000
NPA C3 C2 H2 120.000 3.000
NPA C3 C2 C1 120.000 3.000
NPA H2 C2 C1 120.000 3.000
NPA C3 N1 O1 120.000 3.000
NPA C3 N1 O2 120.000 3.000
NPA O1 N1 O2 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
NPA var_1 O5 C8 C7 C1 179.965 20.000 3
NPA var_2 C8 C7 C1 C6 90.023 20.000 2
NPA CONST_1 C7 C1 C2 C3 180.000 0.000 0
NPA CONST_2 C7 C1 C6 C5 180.000 0.000 0
NPA CONST_3 C1 C6 C5 C4 0.000 0.000 0
NPA CONST_4 C6 C5 C4 C3 0.000 0.000 0
NPA var_3 C5 C4 O3 HO3 90.021 20.000 1
NPA CONST_5 C5 C4 C3 N1 180.000 0.000 0
NPA CONST_6 C4 C3 C2 C1 0.000 0.000 0
NPA var_4 C4 C3 N1 O2 -179.972 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
NPA plan-1 C1 0.020
NPA plan-1 C2 0.020
NPA plan-1 C6 0.020
NPA plan-1 C7 0.020
NPA plan-1 C3 0.020
NPA plan-1 C4 0.020
NPA plan-1 C5 0.020
NPA plan-1 H2 0.020
NPA plan-1 N1 0.020
NPA plan-1 O3 0.020
NPA plan-1 H5 0.020
NPA plan-1 H6 0.020
NPA plan-2 C8 0.020
NPA plan-2 C7 0.020
NPA plan-2 O4 0.020
NPA plan-2 O5 0.020
NPA plan-3 N1 0.020
NPA plan-3 C3 0.020
NPA plan-3 O1 0.020
NPA plan-3 O2 0.020
# ------------------------------------------------------
|
