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
NML      NML 'N-METHYLACETAMIDE                   ' non-polymer        12   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NML
#
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
 NML           O2     O    O         0.000      0.000    0.000    0.000
 NML           C2     C    C         0.000     -0.516    0.997   -0.492
 NML           C1     C    CH3       0.000     -1.718    0.848   -1.365
 NML           H13    H    H         0.000     -2.503    0.406   -0.809
 NML           H12    H    H         0.000     -2.022    1.801   -1.710
 NML           H11    H    H         0.000     -1.478    0.231   -2.191
 NML           N3     N    NH1       0.000     -0.100    2.304   -0.327
 NML           HN3    H    H         0.000     -0.618    3.036   -0.791
 NML           C3     C    CH3       0.000      1.042    2.673    0.480
 NML           H33    H    H         0.000      1.788    1.926    0.397
 NML           H32    H    H         0.000      1.429    3.598    0.139
 NML           H31    H    H         0.000      0.744    2.765    1.491
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
 NML      O2     n/a    C2     START
 NML      C2     O2     N3     .
 NML      C1     C2     H11    .
 NML      H13    C1     .      .
 NML      H12    C1     .      .
 NML      H11    C1     .      .
 NML      N3     C2     C3     .
 NML      HN3    N3     .      .
 NML      C3     N3     H31    .
 NML      H33    C3     .      .
 NML      H32    C3     .      .
 NML      H31    C3     .      END
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
 NML      C1     C2        single      1.500    0.020
 NML      H11    C1        single      1.059    0.020
 NML      H12    C1        single      1.059    0.020
 NML      H13    C1        single      1.059    0.020
 NML      N3     C2        single      1.330    0.020
 NML      C2     O2        double      1.220    0.020
 NML      HN3    N3        single      1.010    0.020
 NML      C3     N3        single      1.450    0.020
 NML      H31    C3        single      1.059    0.020
 NML      H32    C3        single      1.059    0.020
 NML      H33    C3        single      1.059    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
 NML      O2     C2     C1      123.000    3.000
 NML      O2     C2     N3      123.000    3.000
 NML      C1     C2     N3      116.500    3.000
 NML      C2     C1     H13     109.470    3.000
 NML      C2     C1     H12     109.470    3.000
 NML      C2     C1     H11     109.470    3.000
 NML      H13    C1     H12     109.470    3.000
 NML      H13    C1     H11     109.470    3.000
 NML      H12    C1     H11     109.470    3.000
 NML      C2     N3     HN3     120.000    3.000
 NML      C2     N3     C3      121.500    3.000
 NML      HN3    N3     C3      118.500    3.000
 NML      N3     C3     H33     109.470    3.000
 NML      N3     C3     H32     109.470    3.000
 NML      N3     C3     H31     109.470    3.000
 NML      H33    C3     H32     109.470    3.000
 NML      H33    C3     H31     109.470    3.000
 NML      H32    C3     H31     109.470    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
 NML      var_1    O2     C2     C1     H11      -59.260   20.000   1
 NML      CONST_1  O2     C2     N3     C3         0.000    0.000   0
 NML      var_2    C2     N3     C3     H31      -84.905   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
 NML      plan-1    C2        0.020
 NML      plan-1    C1        0.020
 NML      plan-1    O2        0.020
 NML      plan-1    N3        0.020
 NML      plan-1    HN3       0.020
 NML      plan-2    N3        0.020
 NML      plan-2    C2        0.020
 NML      plan-2    C3        0.020
 NML      plan-2    HN3       0.020
# ------------------------------------------------------
