# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:26:54 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: hydrazinecarbothioamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(N)=S
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 TSZ  TSZ  'hydrazinecarbothioamide  '  ligand  10  5  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TSZ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TSZ  C     C  C     0   0.378  -0.0975  -0.2212   0.0220
 TSZ  N1    N  NH2   0  -0.764   0.2235  -1.5047  -0.0891
 TSZ  N2    N  NH1   0  -0.470   0.9074   0.6515   0.1656
 TSZ  N3    N  NH2   0  -0.646   2.2231   0.2266   0.2012
 TSZ  S     S  S1    0  -0.484  -1.6966   0.3254  -0.0114
 TSZ  HN11  H  HNH2  0   0.408   1.1900  -1.7928  -0.0758
 TSZ  HN12  H  HNH2  0   0.410  -0.4992  -2.1889  -0.2181
 TSZ  HN2   H  HNH1  0   0.403   0.6741   1.6292   0.2575
 TSZ  HN31  H  HNH2  0   0.382   2.7437   0.6694  -0.5451
 TSZ  HN32  H  HNH2  0   0.382   2.6438   0.4942   1.0819

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
_chem_comp_bond.value_dist_neutron
 TSZ  C   N1    single  1.328  0.020  1.328
 TSZ  C   N2    single  1.339  0.020  1.339
 TSZ  C   S     double  1.690  0.020  1.690
 TSZ  N1  HN11  single  0.860  0.020  1.020
 TSZ  N1  HN12  single  0.860  0.020  1.020
 TSZ  N2  N3    single  1.383  0.020  1.383
 TSZ  N2  HN2   single  0.860  0.020  1.020
 TSZ  N3  HN31  single  0.890  0.020  1.040
 TSZ  N3  HN32  single  0.890  0.020  1.040

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
 TSZ  S     C   N2    120.10  3.000
 TSZ  S     C   N1    122.66  3.000
 TSZ  N2    C   N1    117.24  3.000
 TSZ  HN12  N1  HN11  119.80  3.000
 TSZ  HN12  N1  C     119.72  3.000
 TSZ  HN11  N1  C     120.45  3.000
 TSZ  HN2   N2  N3    121.01  3.000
 TSZ  HN2   N2  C     117.89  3.000
 TSZ  N3    N2  C     121.10  3.000
 TSZ  HN32  N3  HN31  108.19  3.000
 TSZ  HN32  N3  N2    109.67  3.000
 TSZ  HN31  N3  N2    109.63  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
 TSZ  CONST_01  N3    N2  C   N1    0.00   0.0  0
 TSZ  CONST_02  S     C   N2  N3  180.00   0.0  0
 TSZ  CONST_03  HN2   N2  C   N1  180.00   0.0  0
 TSZ  CONST_04  HN11  N1  C   N2    0.00   0.0  0
 TSZ  CONST_05  HN12  N1  C   N2  180.00   0.0  0
 TSZ  Var_01    HN31  N3  N2  C   121.28  30.0  2

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
 TSZ  plan-1  C     0.020
 TSZ  plan-1  N1    0.020
 TSZ  plan-1  N2    0.020
 TSZ  plan-1  N3    0.020
 TSZ  plan-1  S     0.020
 TSZ  plan-1  HN11  0.020
 TSZ  plan-1  HN12  0.020
 TSZ  plan-1  HN2   0.020

