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
NPN      NPN 'N-PROPYL ISOCYANIDE                 ' non-polymer        12   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPN
#
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
 NPN           C3     C    CH3       0.000      0.000    0.000    0.000
 NPN           H31    H    H         0.000      0.689    0.806    0.001
 NPN           H32    H    H         0.000      0.156   -0.594    0.864
 NPN           H33    H    H         0.000      0.156   -0.593   -0.865
 NPN           C2     C    CH2       0.000     -1.430    0.545    0.000
 NPN           H21    H    H         0.000     -1.585    1.156   -0.891
 NPN           H22    H    H         0.000     -1.585    1.156    0.891
 NPN           C1     C    CH2       0.000     -2.420   -0.622    0.000
 NPN           H12    H    H         0.000     -2.262   -1.233    0.891
 NPN           H11    H    H         0.000     -2.262   -1.233   -0.891
 NPN           N      N    NS        1.000     -3.756   -0.113    0.000
 NPN           C      C    C        -1.000     -4.818    0.291    0.000
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
 NPN      C3     n/a    C2     START
 NPN      H31    C3     .      .
 NPN      H32    C3     .      .
 NPN      H33    C3     .      .
 NPN      C2     C3     C1     .
 NPN      H21    C2     .      .
 NPN      H22    C2     .      .
 NPN      C1     C2     N      .
 NPN      H12    C1     .      .
 NPN      H11    C1     .      .
 NPN      N      C1     C      .
 NPN      C      N      .      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
 NPN      C      N         triple      1.340    0.020
 NPN      N      C1        single      1.437    0.020
 NPN      C1     C2        single      1.524    0.020
 NPN      H11    C1        single      1.092    0.020
 NPN      H12    C1        single      1.092    0.020
 NPN      C2     C3        single      1.513    0.020
 NPN      H21    C2        single      1.092    0.020
 NPN      H22    C2        single      1.092    0.020
 NPN      H31    C3        single      1.059    0.020
 NPN      H32    C3        single      1.059    0.020
 NPN      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
 NPN      H31    C3     H32     109.470    3.000
 NPN      H31    C3     H33     109.470    3.000
 NPN      H32    C3     H33     109.470    3.000
 NPN      H31    C3     C2      109.470    3.000
 NPN      H32    C3     C2      109.470    3.000
 NPN      H33    C3     C2      109.470    3.000
 NPN      C3     C2     H21     109.470    3.000
 NPN      C3     C2     H22     109.470    3.000
 NPN      C3     C2     C1      111.000    3.000
 NPN      H21    C2     H22     107.900    3.000
 NPN      H21    C2     C1      109.470    3.000
 NPN      H22    C2     C1      109.470    3.000
 NPN      C2     C1     H12     109.470    3.000
 NPN      C2     C1     H11     109.470    3.000
 NPN      C2     C1     N       109.500    3.000
 NPN      H12    C1     H11     107.900    3.000
 NPN      H12    C1     N       109.500    3.000
 NPN      H11    C1     N       109.500    3.000
 NPN      C1     N      C       180.000    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
 NPN      var_1    H33    C3     C2     C1        60.031   20.000   3
 NPN      var_2    C3     C2     C1     N        180.000   20.000   3
 NPN      var_3    C2     C1     N      C        180.000   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
 NPN      plan-1    N         0.020
 NPN      plan-1    C         0.000
 NPN      plan-1    C1        0.000
# ------------------------------------------------------
