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
4NM      4NM '4-NITROPHENYL METHANETHIOL          ' non-polymer        19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4NM
#
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
 4NM           OAB    O    O         0.000      0.000    0.000    0.000
 4NM           NAK    N    N         1.000     -0.091    1.153    0.381
 4NM           OAC    O    OH1       0.000     -0.542    1.352    1.490
 4NM           HOA    H    H         0.000      0.011    0.880    2.108
 4NM           CAJ    C    CR6       0.000      0.228    2.207   -0.496
 4NM           CAF    C    CR16      0.000      0.393    1.895   -1.852
 4NM           HAF    H    H         0.000      0.311    0.864   -2.174
 4NM           CAG    C    CR16      0.000      0.350    3.541   -0.074
 4NM           HAG    H    H         0.000      0.220    3.802    0.969
 4NM           CAE    C    CR16      0.000      0.640    4.525   -1.023
 4NM           HAE    H    H         0.000      0.755    5.554   -0.704
 4NM           C1     C    CR6       0.000      0.787    4.203   -2.388
 4NM           CAD    C    CR16      0.000      0.659    2.885   -2.793
 4NM           HAD    H    H         0.000      0.767    2.625   -3.839
 4NM           CAA    C    CH2       0.000      1.095    5.238   -3.457
 4NM           HAA1   H    H         0.000      0.360    6.045   -3.439
 4NM           HAA2   H    H         0.000      1.107    4.780   -4.448
 4NM           SAH    S    SH1       0.000      2.730    5.901   -3.077
 4NM           HAH    H    H         0.000      3.040    6.233   -4.327
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
 4NM      OAB    n/a    NAK    START
 4NM      NAK    OAB    CAJ    .
 4NM      OAC    NAK    HOA    .
 4NM      HOA    OAC    .      .
 4NM      CAJ    NAK    CAG    .
 4NM      CAF    CAJ    HAF    .
 4NM      HAF    CAF    .      .
 4NM      CAG    CAJ    CAE    .
 4NM      HAG    CAG    .      .
 4NM      CAE    CAG    C1     .
 4NM      HAE    CAE    .      .
 4NM      C1     CAE    CAA    .
 4NM      CAD    C1     HAD    .
 4NM      HAD    CAD    .      .
 4NM      CAA    C1     SAH    .
 4NM      HAA1   CAA    .      .
 4NM      HAA2   CAA    .      .
 4NM      SAH    CAA    HAH    .
 4NM      HAH    SAH    .      END
 4NM      CAD    CAF    .    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
 4NM      SAH    CAA       single      1.810    0.020
 4NM      CAA    C1        single      1.511    0.020
 4NM      CAD    CAF       double      1.390    0.020
 4NM      CAD    C1        single      1.390    0.020
 4NM      CAF    CAJ       single      1.390    0.020
 4NM      CAJ    NAK       single      1.400    0.020
 4NM      CAG    CAJ       double      1.390    0.020
 4NM      OAC    NAK       single      1.392    0.020
 4NM      NAK    OAB       double      1.220    0.020
 4NM      CAE    CAG       single      1.390    0.020
 4NM      C1     CAE       double      1.390    0.020
 4NM      HAA1   CAA       single      1.092    0.020
 4NM      HAA2   CAA       single      1.092    0.020
 4NM      HAH    SAH       single      1.330    0.020
 4NM      HAD    CAD       single      1.083    0.020
 4NM      HAF    CAF       single      1.083    0.020
 4NM      HAG    CAG       single      1.083    0.020
 4NM      HAE    CAE       single      1.083    0.020
 4NM      HOA    OAC       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
 4NM      OAB    NAK    OAC     120.000    3.000
 4NM      OAB    NAK    CAJ     120.000    3.000
 4NM      OAC    NAK    CAJ     120.000    3.000
 4NM      NAK    OAC    HOA     109.470    3.000
 4NM      NAK    CAJ    CAF     120.000    3.000
 4NM      NAK    CAJ    CAG     120.000    3.000
 4NM      CAF    CAJ    CAG     120.000    3.000
 4NM      CAJ    CAF    HAF     120.000    3.000
 4NM      CAJ    CAF    CAD     120.000    3.000
 4NM      HAF    CAF    CAD     120.000    3.000
 4NM      CAJ    CAG    HAG     120.000    3.000
 4NM      CAJ    CAG    CAE     120.000    3.000
 4NM      HAG    CAG    CAE     120.000    3.000
 4NM      CAG    CAE    HAE     120.000    3.000
 4NM      CAG    CAE    C1      120.000    3.000
 4NM      HAE    CAE    C1      120.000    3.000
 4NM      CAE    C1     CAD     120.000    3.000
 4NM      CAE    C1     CAA     120.000    3.000
 4NM      CAD    C1     CAA     120.000    3.000
 4NM      C1     CAD    HAD     120.000    3.000
 4NM      C1     CAD    CAF     120.000    3.000
 4NM      HAD    CAD    CAF     120.000    3.000
 4NM      C1     CAA    HAA1    109.470    3.000
 4NM      C1     CAA    HAA2    109.470    3.000
 4NM      C1     CAA    SAH     109.500    3.000
 4NM      HAA1   CAA    HAA2    107.900    3.000
 4NM      HAA1   CAA    SAH     109.470    3.000
 4NM      HAA2   CAA    SAH     109.470    3.000
 4NM      CAA    SAH    HAH      96.000    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
 4NM      var_1    OAB    NAK    OAC    HOA       57.937   20.000   1
 4NM      var_2    OAB    NAK    CAJ    CAG     -169.764   20.000   1
 4NM      CONST_1  NAK    CAJ    CAF    CAD      180.000    0.000   0
 4NM      CONST_2  NAK    CAJ    CAG    CAE      180.000    0.000   0
 4NM      CONST_3  CAJ    CAG    CAE    C1         0.000    0.000   0
 4NM      CONST_4  CAG    CAE    C1     CAA      180.000    0.000   0
 4NM      CONST_5  CAE    C1     CAD    CAF        0.000    0.000   0
 4NM      CONST_6  C1     CAD    CAF    CAJ        0.000    0.000   0
 4NM      var_3    CAE    C1     CAA    SAH       64.186   20.000   2
 4NM      var_4    C1     CAA    SAH    HAH      152.945   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
 4NM      plan-1    CAD       0.020
 4NM      plan-1    CAF       0.020
 4NM      plan-1    C1        0.020
 4NM      plan-1    HAD       0.020
 4NM      plan-1    CAJ       0.020
 4NM      plan-1    CAG       0.020
 4NM      plan-1    CAE       0.020
 4NM      plan-1    HAF       0.020
 4NM      plan-1    NAK       0.020
 4NM      plan-1    HAG       0.020
 4NM      plan-1    CAA       0.020
 4NM      plan-1    HAE       0.020
 4NM      plan-2    NAK       0.020
 4NM      plan-2    CAJ       0.020
 4NM      plan-2    OAC       0.020
 4NM      plan-2    OAB       0.020
# ------------------------------------------------------
