#
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
NCO      .   'COBALT HEXAMMINE ION                ' non-polymer        25   7 .
#
data_comp_NCO
#
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
 NCO           N6     N    NT3       0.000
 NCO           HN61   H    HNT3      0.000
 NCO           HN62   H    HNT3      0.000
 NCO           HN63   H    HNT3      0.000
 NCO           CO     CO   CO        0.000
 NCO           N5     N    NT3       0.000
 NCO           HN53   H    HNT3      0.000
 NCO           HN52   H    HNT3      0.000
 NCO           HN51   H    HNT3      0.000
 NCO           N2     N    NT3       0.000
 NCO           HN23   H    HNT3      0.000
 NCO           HN22   H    HNT3      0.000
 NCO           HN21   H    HNT3      0.000
 NCO           N3     N    NT3       0.000
 NCO           HN33   H    HNT3      0.000
 NCO           HN32   H    HNT3      0.000
 NCO           HN31   H    HNT3      0.000
 NCO           N4     N    NT3       0.000
 NCO           HN43   H    HNT3      0.000
 NCO           HN42   H    HNT3      0.000
 NCO           HN41   H    HNT3      0.000
 NCO           N1     N    NT3       0.000
 NCO           HN13   H    HNT3      0.000
 NCO           HN12   H    HNT3      0.000
 NCO           HN11   H    HNT3      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
 NCO      N6     n/a    CO     START
 NCO      HN61   N6     .      .
 NCO      HN62   N6     .      .
 NCO      HN63   N6     .      .
 NCO      CO     N6     N1     .
 NCO      N5     CO     HN51   .
 NCO      HN53   N5     .      .
 NCO      HN52   N5     .      .
 NCO      HN51   N5     .      .
 NCO      N2     CO     HN21   .
 NCO      HN23   N2     .      .
 NCO      HN22   N2     .      .
 NCO      HN21   N2     .      .
 NCO      N3     CO     HN31   .
 NCO      HN33   N3     .      .
 NCO      HN32   N3     .      .
 NCO      HN31   N3     .      .
 NCO      N4     CO     HN41   .
 NCO      HN43   N4     .      .
 NCO      HN42   N4     .      .
 NCO      HN41   N4     .      .
 NCO      N1     CO     HN11   .
 NCO      HN13   N1     .      .
 NCO      HN12   N1     .      .
 NCO      HN11   N1     .      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
 NCO      HN61   N6        coval       1.040    0.020
 NCO      HN62   N6        coval       1.040    0.020
 NCO      HN63   N6        coval       1.040    0.020
 NCO      CO     N6        coval       1.980    0.020
 NCO      N5     CO        coval       1.980    0.020
 NCO      HN53   N5        coval       1.040    0.020
 NCO      HN52   N5        coval       1.040    0.020
 NCO      HN51   N5        coval       1.040    0.020
 NCO      N2     CO        coval       1.980    0.020
 NCO      HN23   N2        coval       1.040    0.020
 NCO      HN22   N2        coval       1.040    0.020
 NCO      HN21   N2        coval       1.040    0.020
 NCO      N3     CO        coval       1.980    0.020
 NCO      HN33   N3        coval       1.040    0.020
 NCO      HN32   N3        coval       1.040    0.020
 NCO      HN31   N3        coval       1.040    0.020
 NCO      N4     CO        coval       1.980    0.020
 NCO      HN43   N4        coval       1.040    0.020
 NCO      HN42   N4        coval       1.040    0.020
 NCO      HN41   N4        coval       1.040    0.020
 NCO      N1     CO        coval       1.980    0.020
 NCO      HN13   N1        coval       1.040    0.020
 NCO      HN12   N1        coval       1.040    0.020
 NCO      HN11   N1        coval       1.040    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
 NCO      HN61   N6     HN62    109.470    3.000
 NCO      HN61   N6     HN63    109.470    3.000
 NCO      HN62   N6     HN63    109.470    3.000
 NCO      HN61   N6     CO      109.500    3.000
 NCO      HN62   N6     CO      109.500    3.000
 NCO      HN63   N6     CO      109.500    3.000
 NCO      N6     CO     N5      180.000    3.000
 NCO      N6     CO     N2       90.000    3.000
 NCO      N6     CO     N3       90.000    3.000
 NCO      N6     CO     N4       90.000    3.000
 NCO      N6     CO     N1       90.000    3.000
 NCO      N5     CO     N2       90.000    3.000
 NCO      N5     CO     N3       90.000    3.000
 NCO      N2     CO     N3       90.000    3.000
 NCO      N5     CO     N4       90.000    3.000
 NCO      N2     CO     N4       90.000    3.000
 NCO      N3     CO     N4      180.000    3.000
 NCO      N5     CO     N1       90.000    3.000
 NCO      N2     CO     N1      180.000    3.000
 NCO      N3     CO     N1       90.000    3.000
 NCO      N4     CO     N1       90.000    3.000
 NCO      CO     N5     HN53    109.500    3.000
 NCO      CO     N5     HN52    109.500    3.000
 NCO      CO     N5     HN51    109.500    3.000
 NCO      HN53   N5     HN52    109.470    3.000
 NCO      HN53   N5     HN51    109.470    3.000
 NCO      HN52   N5     HN51    109.470    3.000
 NCO      CO     N2     HN23    109.500    3.000
 NCO      CO     N2     HN22    109.500    3.000
 NCO      CO     N2     HN21    109.500    3.000
 NCO      HN23   N2     HN22    109.470    3.000
 NCO      HN23   N2     HN21    109.470    3.000
 NCO      HN22   N2     HN21    109.470    3.000
 NCO      CO     N3     HN33    109.500    3.000
 NCO      CO     N3     HN32    109.500    3.000
 NCO      CO     N3     HN31    109.500    3.000
 NCO      HN33   N3     HN32    109.470    3.000
 NCO      HN33   N3     HN31    109.470    3.000
 NCO      HN32   N3     HN31    109.470    3.000
 NCO      CO     N4     HN43    109.500    3.000
 NCO      CO     N4     HN42    109.500    3.000
 NCO      CO     N4     HN41    109.500    3.000
 NCO      HN43   N4     HN42    109.470    3.000
 NCO      HN43   N4     HN41    109.470    3.000
 NCO      HN42   N4     HN41    109.470    3.000
 NCO      CO     N1     HN13    109.500    3.000
 NCO      CO     N1     HN12    109.500    3.000
 NCO      CO     N1     HN11    109.500    3.000
 NCO      HN13   N1     HN12    109.470    3.000
 NCO      HN13   N1     HN11    109.470    3.000
 NCO      HN12   N1     HN11    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
 NCO      var_1    N6     CO     N5     HN51       0.000   20.000   1
 NCO      var_2    N6     CO     N2     HN21       0.000   20.000   1
 NCO      var_3    N6     CO     N3     HN31       0.000   20.000   1
 NCO      var_4    N6     CO     N4     HN41       0.000   20.000   1
 NCO      var_5    N6     CO     N1     HN11       0.000   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.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.volume_sign
 NCO      chir_01  CO     N1     N2     N3    N5    N4    N6   cross4
