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
CNH      CNH '2-HYDROXY-2-METHYLPROPANENITRILE    ' non-polymer        13   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNH
#
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
 CNH           N5     N    NS        0.000      0.000    0.000    0.000
 CNH           C4     C    CSP       0.000     -1.040    0.003    0.457
 CNH           C1     C    CT        0.000     -2.387    0.004    1.049
 CNH           O6     O    OH1       0.000     -3.338    0.416    0.065
 CNH           HO6    H    H         0.000     -3.119    1.306   -0.240
 CNH           C3     C    CH3       0.000     -2.732   -1.405    1.534
 CNH           HC33   H    H         0.000     -3.703   -1.405    1.960
 CNH           HC32   H    H         0.000     -2.707   -2.077    0.716
 CNH           HC31   H    H         0.000     -2.028   -1.711    2.264
 CNH           C2     C    CH3       0.000     -2.423    0.974    2.230
 CNH           HC23   H    H         0.000     -1.718    0.669    2.960
 CNH           HC22   H    H         0.000     -2.184    1.950    1.895
 CNH           HC21   H    H         0.000     -3.393    0.975    2.657
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
 CNH      N5     n/a    C4     START
 CNH      C4     N5     C1     .
 CNH      C1     C4     C2     .
 CNH      O6     C1     HO6    .
 CNH      HO6    O6     .      .
 CNH      C3     C1     HC31   .
 CNH      HC33   C3     .      .
 CNH      HC32   C3     .      .
 CNH      HC31   C3     .      .
 CNH      C2     C1     HC21   .
 CNH      HC23   C2     .      .
 CNH      HC22   C2     .      .
 CNH      HC21   C2     .      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
 CNH      C2     C1        single      1.524    0.020
 CNH      C3     C1        single      1.524    0.020
 CNH      C1     C4        single      1.470    0.020
 CNH      O6     C1        single      1.432    0.020
 CNH      HC21   C2        single      1.059    0.020
 CNH      HC22   C2        single      1.059    0.020
 CNH      HC23   C2        single      1.059    0.020
 CNH      HC31   C3        single      1.059    0.020
 CNH      HC32   C3        single      1.059    0.020
 CNH      HC33   C3        single      1.059    0.020
 CNH      C4     N5        triple      1.158    0.020
 CNH      HO6    O6        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
 CNH      N5     C4     C1      180.000    3.000
 CNH      C4     C1     O6      109.500    3.000
 CNH      C4     C1     C3      109.500    3.000
 CNH      C4     C1     C2      109.500    3.000
 CNH      O6     C1     C3      109.470    3.000
 CNH      O6     C1     C2      109.470    3.000
 CNH      C3     C1     C2      111.000    3.000
 CNH      C1     O6     HO6     109.470    3.000
 CNH      C1     C3     HC33    109.470    3.000
 CNH      C1     C3     HC32    109.470    3.000
 CNH      C1     C3     HC31    109.470    3.000
 CNH      HC33   C3     HC32    109.470    3.000
 CNH      HC33   C3     HC31    109.470    3.000
 CNH      HC32   C3     HC31    109.470    3.000
 CNH      C1     C2     HC23    109.470    3.000
 CNH      C1     C2     HC22    109.470    3.000
 CNH      C1     C2     HC21    109.470    3.000
 CNH      HC23   C2     HC22    109.470    3.000
 CNH      HC23   C2     HC21    109.470    3.000
 CNH      HC22   C2     HC21    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
 CNH      var_1    N5     C4     C1     C2       120.416   20.000   1
 CNH      var_2    C4     C1     O6     HO6      -60.064   20.000   1
 CNH      var_3    C4     C1     C3     HC31      60.066   20.000   1
 CNH      var_4    C4     C1     C2     HC21     179.978   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CNH      chir_01  C1     C2     C3     C4        positiv
# ------------------------------------------------------
