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
NPO      NPO 'P-NITROPHENOL                       ' non-polymer        15  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPO
#
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
 NPO           O3     O    O         0.000      0.000    0.000    0.000
 NPO           N1     N    N         1.000     -1.132    0.000   -0.451
 NPO           O2     O    O        -1.000     -1.307    0.004   -1.655
 NPO           C1     C    CR6       0.000     -2.184   -0.005    0.379
 NPO           C6     C    CR16      0.000     -3.493   -0.005   -0.138
 NPO           H6     H    H         0.000     -3.654    0.004   -1.208
 NPO           C5     C    CR16      0.000     -4.558   -0.015    0.715
 NPO           H5     H    H         0.000     -5.566   -0.024    0.319
 NPO           C4     C    CR6       0.000     -4.353   -0.015    2.093
 NPO           OH     O    OH1       0.000     -5.416   -0.020    2.933
 NPO           HO     H    H         0.000     -5.670    0.890    3.135
 NPO           C3     C    CR16      0.000     -3.060   -0.015    2.612
 NPO           H3     H    H         0.000     -2.908   -0.018    3.684
 NPO           C2     C    CR16      0.000     -1.985   -0.010    1.773
 NPO           H2     H    H         0.000     -0.981   -0.011    2.178
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
 NPO      O3     n/a    N1     START
 NPO      N1     O3     C1     .
 NPO      O2     N1     .      .
 NPO      C1     N1     C6     .
 NPO      C6     C1     C5     .
 NPO      H6     C6     .      .
 NPO      C5     C6     C4     .
 NPO      H5     C5     .      .
 NPO      C4     C5     C3     .
 NPO      OH     C4     HO     .
 NPO      HO     OH     .      .
 NPO      C3     C4     C2     .
 NPO      H3     C3     .      .
 NPO      C2     C3     H2     .
 NPO      H2     C2     .      END
 NPO      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
 NPO      C1     C2        double      1.390    0.020
 NPO      C6     C1        single      1.390    0.020
 NPO      C1     N1        single      1.400    0.020
 NPO      C2     C3        single      1.390    0.020
 NPO      H2     C2        single      1.083    0.020
 NPO      C3     C4        double      1.390    0.020
 NPO      H3     C3        single      1.083    0.020
 NPO      C4     C5        single      1.390    0.020
 NPO      OH     C4        single      1.362    0.020
 NPO      C5     C6        double      1.390    0.020
 NPO      H5     C5        single      1.083    0.020
 NPO      H6     C6        single      1.083    0.020
 NPO      HO     OH        single      0.967    0.020
 NPO      O2     N1        single      1.400    0.020
 NPO      N1     O3        double      1.220    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
 NPO      O3     N1     O2      120.000    3.000
 NPO      O3     N1     C1      120.000    3.000
 NPO      O2     N1     C1      120.000    3.000
 NPO      N1     C1     C6      120.000    3.000
 NPO      N1     C1     C2      120.000    3.000
 NPO      C6     C1     C2      120.000    3.000
 NPO      C1     C6     H6      120.000    3.000
 NPO      C1     C6     C5      120.000    3.000
 NPO      H6     C6     C5      120.000    3.000
 NPO      C6     C5     H5      120.000    3.000
 NPO      C6     C5     C4      120.000    3.000
 NPO      H5     C5     C4      120.000    3.000
 NPO      C5     C4     OH      120.000    3.000
 NPO      C5     C4     C3      120.000    3.000
 NPO      OH     C4     C3      120.000    3.000
 NPO      C4     OH     HO      109.470    3.000
 NPO      C4     C3     H3      120.000    3.000
 NPO      C4     C3     C2      120.000    3.000
 NPO      H3     C3     C2      120.000    3.000
 NPO      C3     C2     H2      120.000    3.000
 NPO      C3     C2     C1      120.000    3.000
 NPO      H2     C2     C1      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
 NPO      var_1    O3     N1     C1     C6       179.977   20.000   1
 NPO      CONST_1  N1     C1     C2     C3       180.000    0.000   0
 NPO      CONST_2  N1     C1     C6     C5       180.000    0.000   0
 NPO      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 NPO      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 NPO      var_2    C5     C4     OH     HO       -90.248   20.000   1
 NPO      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 NPO      CONST_6  C4     C3     C2     C1         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
 NPO      plan-1    C1        0.020
 NPO      plan-1    C2        0.020
 NPO      plan-1    C6        0.020
 NPO      plan-1    N1        0.020
 NPO      plan-1    C3        0.020
 NPO      plan-1    C4        0.020
 NPO      plan-1    C5        0.020
 NPO      plan-1    H2        0.020
 NPO      plan-1    H3        0.020
 NPO      plan-1    OH        0.020
 NPO      plan-1    H5        0.020
 NPO      plan-1    H6        0.020
 NPO      plan-2    N1        0.020
 NPO      plan-2    C1        0.020
 NPO      plan-2    O2        0.020
 NPO      plan-2    O3        0.020
# ------------------------------------------------------
