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
ENC      ENC 'ETHYL ISOCYANIDE                    ' non-polymer        10   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ENC
#
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
 ENC           C2     C    CH3       0.000      0.000    0.000    0.000
 ENC           H21    H    H         0.000     -0.030    0.613   -0.865
 ENC           H22    H    H         0.000     -0.030    0.613    0.865
 ENC           H23    H    H         0.000      0.899   -0.562    0.000
 ENC           C1     C    CH2       0.000     -1.200   -0.949    0.000
 ENC           H11    H    H         0.000     -1.165   -1.579    0.891
 ENC           H12    H    H         0.000     -1.165   -1.579   -0.891
 ENC           N      N    NS        1.000     -2.410   -0.187    0.000
 ENC           C      C    CSP1      0.000     -3.371    0.418    0.000
 ENC           H      H    H         0.000     -4.220    0.953    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
 ENC      C2     n/a    C1     START
 ENC      H21    C2     .      .
 ENC      H22    C2     .      .
 ENC      H23    C2     .      .
 ENC      C1     C2     N      .
 ENC      H11    C1     .      .
 ENC      H12    C1     .      .
 ENC      N      C1     C      .
 ENC      C      N      H      .
 ENC      H      C      .      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
 ENC      C      N         triple      1.158    0.020
 ENC      H      C         single      1.022    0.020
 ENC      N      C1        single      1.437    0.020
 ENC      C1     C2        single      1.513    0.020
 ENC      H11    C1        single      1.092    0.020
 ENC      H12    C1        single      1.092    0.020
 ENC      H21    C2        single      1.059    0.020
 ENC      H22    C2        single      1.059    0.020
 ENC      H23    C2        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
 ENC      H21    C2     H22     109.470    3.000
 ENC      H21    C2     H23     109.470    3.000
 ENC      H22    C2     H23     109.470    3.000
 ENC      H21    C2     C1      109.470    3.000
 ENC      H22    C2     C1      109.470    3.000
 ENC      H23    C2     C1      109.470    3.000
 ENC      C2     C1     H11     109.470    3.000
 ENC      C2     C1     H12     109.470    3.000
 ENC      C2     C1     N       109.500    3.000
 ENC      H11    C1     H12     107.900    3.000
 ENC      H11    C1     N       109.500    3.000
 ENC      H12    C1     N       109.500    3.000
 ENC      C1     N      C       180.000    3.000
 ENC      N      C      H       179.966    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
 ENC      var_1    H23    C2     C1     N        180.000   20.000   3
 ENC      var_2    C2     C1     N      C          0.000   20.000   1
 ENC      var_3    C1     N      C      H        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
 ENC      plan-1    N         0.020
 ENC      plan-1    C         0.000
 ENC      plan-1    C1        0.000
# ------------------------------------------------------
