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
ISU      ISU 'SE-ETHYL-ISOSELENOUREA              ' non-polymer        14   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISU
#
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
 ISU           N2     N    N         0.000      0.000    0.000    0.000
 ISU           HN2    H    H         0.000      0.825    0.000   -0.490
 ISU           C3     C    C         0.000     -1.136    0.000   -0.620
 ISU           N1     N    NH2       0.000     -1.167    0.000   -1.989
 ISU           HN12   H    H         0.000     -2.053    0.000   -2.488
 ISU           HN11   H    H         0.000     -0.304    0.000   -2.527
 ISU           SE     SE   SE        0.000     -2.808    0.000    0.399
 ISU           C2     C    CH2       0.000     -1.939    0.000    2.155
 ISU           HC21   H    H         0.000     -1.315    0.891    2.252
 ISU           HC22   H    H         0.000     -1.315   -0.891    2.252
 ISU           C1     C    CH3       0.000     -3.005    0.000    3.253
 ISU           HC13   H    H         0.000     -3.612    0.865    3.161
 ISU           HC12   H    H         0.000     -3.612   -0.865    3.161
 ISU           HC11   H    H         0.000     -2.537    0.000    4.205
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
 ISU      N2     n/a    C3     START
 ISU      HN2    N2     .      .
 ISU      C3     N2     SE     .
 ISU      N1     C3     HN11   .
 ISU      HN12   N1     .      .
 ISU      HN11   N1     .      .
 ISU      SE     C3     C2     .
 ISU      C2     SE     C1     .
 ISU      HC21   C2     .      .
 ISU      HC22   C2     .      .
 ISU      C1     C2     HC11   .
 ISU      HC13   C1     .      .
 ISU      HC12   C1     .      .
 ISU      HC11   C1     .      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
 ISU      C1     C2        single      1.513    0.020
 ISU      HC11   C1        single      1.059    0.020
 ISU      HC12   C1        single      1.059    0.020
 ISU      HC13   C1        single      1.059    0.020
 ISU      C2     SE        single      1.970    0.020
 ISU      HC21   C2        single      1.092    0.020
 ISU      HC22   C2        single      1.092    0.020
 ISU      SE     C3        single      1.540    0.020
 ISU      N1     C3        single      1.332    0.020
 ISU      C3     N2        double      1.260    0.020
 ISU      HN11   N1        single      1.010    0.020
 ISU      HN12   N1        single      1.010    0.020
 ISU      HN2    N2        single      0.954    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
 ISU      HN2    N2     C3      120.000    3.000
 ISU      N2     C3     N1      120.000    3.000
 ISU      N2     C3     SE      120.000    3.000
 ISU      N1     C3     SE      120.000    3.000
 ISU      C3     N1     HN12    120.000    3.000
 ISU      C3     N1     HN11    120.000    3.000
 ISU      HN12   N1     HN11    120.000    3.000
 ISU      C3     SE     C2       98.000    3.000
 ISU      SE     C2     HC21    109.500    3.000
 ISU      SE     C2     HC22    109.500    3.000
 ISU      SE     C2     C1      109.500    3.000
 ISU      HC21   C2     HC22    107.900    3.000
 ISU      HC21   C2     C1      109.470    3.000
 ISU      HC22   C2     C1      109.470    3.000
 ISU      C2     C1     HC13    109.470    3.000
 ISU      C2     C1     HC12    109.470    3.000
 ISU      C2     C1     HC11    109.470    3.000
 ISU      HC13   C1     HC12    109.470    3.000
 ISU      HC13   C1     HC11    109.470    3.000
 ISU      HC12   C1     HC11    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
 ISU      CONST_1  HN2    N2     C3     SE       180.000    0.000   0
 ISU      CONST_2  N2     C3     N1     HN11       0.000    0.000   0
 ISU      var_1    N2     C3     SE     C2         0.000   20.000   1
 ISU      var_2    C3     SE     C2     C1       180.000   20.000   1
 ISU      var_3    SE     C2     C1     HC11     180.000   20.000   3
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
 ISU      plan-1    C3        0.020
 ISU      plan-1    SE        0.020
 ISU      plan-1    N1        0.020
 ISU      plan-1    N2        0.020
 ISU      plan-1    HN2       0.020
 ISU      plan-1    HN12      0.020
 ISU      plan-1    HN11      0.020
 ISU      plan-2    N1        0.020
 ISU      plan-2    C3        0.020
 ISU      plan-2    HN11      0.020
 ISU      plan-2    HN12      0.020
# ------------------------------------------------------
