# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:09:30 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(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
 TOU  TOU  'thiourea                 '  ligand  8  4  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TOU
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
 TOU  C     C  C     0   0.361   0.4044  -0.0312  -0.0383
 TOU  S     S  S1    0  -0.476  -1.2851  -0.0251  -0.0598
 TOU  N1    N  NH2   0  -0.764   1.0962  -1.1708  -0.0342
 TOU  N2    N  NH2   0  -0.764   1.1036   1.1042  -0.0280
 TOU  HN11  H  HNH2  0   0.408   2.1032  -1.1954  -0.0259
 TOU  HN12  H  HNH2  0   0.413   0.6094  -2.0491  -0.0426
 TOU  HN21  H  HNH2  0   0.408   2.1100   1.1225   0.0053
 TOU  HN22  H  HNH2  0   0.413   0.6212   1.9849  -0.0165

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
 TOU  C   S     double  1.690  0.020  1.690
 TOU  C   N1    single  1.333  0.020  1.333
 TOU  C   N2    single  1.333  0.020  1.333
 TOU  N1  HN11  single  0.860  0.020  1.020
 TOU  N1  HN12  single  0.860  0.020  1.020
 TOU  N2  HN21  single  0.860  0.020  1.020
 TOU  N2  HN22  single  0.860  0.020  1.020

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
 TOU  N2    C   N1    117.11  3.000
 TOU  N2    C   S     121.42  3.000
 TOU  N1    C   S     121.47  3.000
 TOU  HN12  N1  HN11  117.60  3.000
 TOU  HN12  N1  C     119.74  3.000
 TOU  HN11  N1  C     122.66  3.000
 TOU  HN22  N2  HN21  117.62  3.000
 TOU  HN22  N2  C     119.67  3.000
 TOU  HN21  N2  C     122.66  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
 TOU  CONST_01  HN11  N1  C  S  180.00  0.0  0
 TOU  CONST_02  HN12  N1  C  S    0.00  0.0  0
 TOU  CONST_03  HN21  N2  C  S  180.00  0.0  0
 TOU  CONST_04  HN22  N2  C  S    0.00  0.0  0

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
 TOU  plan-1  C     0.020
 TOU  plan-1  S     0.020
 TOU  plan-1  N1    0.020
 TOU  plan-1  N2    0.020
 TOU  plan-1  HN11  0.020
 TOU  plan-1  HN12  0.020
 TOU  plan-1  HN21  0.020
 TOU  plan-1  HN22  0.020

