# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 06:29:35 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 1-[(~{E})-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)N/N=C/c1ccc(O)cc1O
#
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
 A4O  A4O  "N-(2,4-dihydroxybenzylidene)-thiosemicarbazone"
  ligand  23  14  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A4O
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
 A4O  N1  N  NH1   0  -0.464  59.2910  31.4928   -6.7276
 A4O  C2  C  CR6   0  -0.082  57.0202  32.7087   -9.2518
 A4O  C4  C  CR16  0  -0.422  55.3661  33.0362  -11.0017
 A4O  C5  C  CR6   0   0.370  55.5060  34.4120  -10.8980
 A4O  C6  C  C1    0  -0.058  57.8345  31.8514   -8.4028
 A4O  N2  N  NH2   0  -0.769  60.0259  33.2580   -5.4825
 A4O  C7  C  C     0   0.385  60.0557  31.9521   -5.7153
 A4O  C   C  CR16  0  -0.386  56.3994  34.9519   -9.9658
 A4O  C1  C  CR16  0  -0.268  57.1319  34.1026   -9.1697
 A4O  C3  C  CR6   0   0.332  56.1097  32.1861  -10.1888
 A4O  N   N  N     0  -0.221  58.5357  32.3351   -7.4550
 A4O  O   O  OH1   0  -0.619  54.7604  35.1757  -11.7106
 A4O  O1  O  OH1   0  -0.615  55.8850  30.8739  -10.3758
 A4O  S   S  S1    0  -0.440  60.9860  30.8738   -4.8220
 A4O  H6  H  HNH1  0   0.412  59.3112  30.4967   -6.9198
 A4O  H2  H  HCR6  0   0.274  54.6698  32.6127  -11.7151
 A4O  H5  H  H     0   0.241  57.8589  30.7771   -8.5977
 A4O  H7  H  HNH2  0   0.416  60.5804  33.6392   -4.7366
 A4O  H8  H  HNH2  0   0.418  59.4578  33.8799   -6.0366
 A4O  H   H  HCR6  0   0.273  56.5220  36.0244   -9.8748
 A4O  H1  H  HCR6  0   0.269  57.8302  34.5251   -8.4593
 A4O  H3  H  HOH1  0   0.477  54.9367  36.1117  -11.5585
 A4O  H4  H  HOH1  0   0.478  56.3329  30.3208   -9.7289

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
 A4O  O   C5  single    1.341  0.020  1.341
 A4O  C4  C5  aromatic  1.387  0.020  1.387
 A4O  C4  C3  aromatic  1.392  0.020  1.392
 A4O  C5  C   aromatic  1.399  0.020  1.399
 A4O  O1  C3  single    1.344  0.020  1.344
 A4O  C3  C2  aromatic  1.407  0.020  1.407
 A4O  C   C1  aromatic  1.375  0.020  1.375
 A4O  C2  C1  aromatic  1.401  0.020  1.401
 A4O  C2  C6  single    1.456  0.020  1.456
 A4O  C6  N   double    1.274  0.020  1.274
 A4O  N   N1  single    1.345  0.020  1.345
 A4O  N1  C7  single    1.349  0.020  1.349
 A4O  N2  C7  single    1.327  0.020  1.327
 A4O  C7  S   double    1.681  0.020  1.681
 A4O  N1  H6  single    0.860  0.020  1.020
 A4O  C4  H2  single    0.930  0.020  1.080
 A4O  C6  H5  single    0.930  0.020  1.080
 A4O  N2  H7  single    0.860  0.020  1.020
 A4O  N2  H8  single    0.860  0.020  1.020
 A4O  C   H   single    0.930  0.020  1.080
 A4O  C1  H1  single    0.930  0.020  1.080
 A4O  O   H3  single    0.850  0.020  0.980
 A4O  O1  H4  single    0.850  0.020  0.980

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
 A4O  H6  N1  N   121.57  3.000
 A4O  H6  N1  C7  117.71  3.000
 A4O  N   N1  C7  120.72  3.000
 A4O  C3  C2  C1  117.40  3.000
 A4O  C1  C2  C6  120.48  3.000
 A4O  C3  C2  C6  122.12  3.000
 A4O  H2  C4  C3  119.30  3.000
 A4O  H2  C4  C5  120.13  3.000
 A4O  C3  C4  C5  120.56  3.000
 A4O  O   C5  C   122.60  3.000
 A4O  C   C5  C4  119.79  3.000
 A4O  O   C5  C4  117.61  3.000
 A4O  H5  C6  N   119.59  3.000
 A4O  H5  C6  C2  119.19  3.000
 A4O  N   C6  C2  121.21  3.000
 A4O  H8  N2  H7  119.01  3.000
 A4O  H8  N2  C7  121.56  3.000
 A4O  H7  N2  C7  119.43  3.000
 A4O  S   C7  N2  123.40  3.000
 A4O  S   C7  N1  119.60  3.000
 A4O  N2  C7  N1  117.00  3.000
 A4O  H   C   C1  120.16  3.000
 A4O  H   C   C5  120.67  3.000
 A4O  C1  C   C5  119.17  3.000
 A4O  H1  C1  C   118.86  3.000
 A4O  H1  C1  C2  118.59  3.000
 A4O  C   C1  C2  122.55  3.000
 A4O  O1  C3  C4  115.19  3.000
 A4O  O1  C3  C2  124.28  3.000
 A4O  C4  C3  C2  120.53  3.000
 A4O  C6  N   N1  118.27  3.000
 A4O  H3  O   C5  110.81  3.000
 A4O  H4  O1  C3  112.95  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
 A4O  CONST_01  C5  C4  C3  C2     0.00   0.0  0
 A4O  CONST_02  C5  C   C1  C2     0.00   0.0  0
 A4O  CONST_03  C1  C   C5  C4     0.00   0.0  0
 A4O  CONST_04  C1  C2  C3  C4     0.00   0.0  0
 A4O  CONST_05  C3  C4  C5  C      0.00   0.0  0
 A4O  CONST_06  C3  C2  C1  C      0.00   0.0  0
 A4O  CONST_07  C6  C2  C3  C4   180.00   0.0  0
 A4O  CONST_08  O1  C3  C4  C5   180.00   0.0  0
 A4O  CONST_09  C   C1  C2  C6   180.00   0.0  0
 A4O  CONST_10  O   C5  C   C1   180.00   0.0  0
 A4O  CONST_11  O1  C3  C2  C1   180.00   0.0  0
 A4O  CONST_12  O   C5  C4  C3   180.00   0.0  0
 A4O  CONST_13  H2  C4  C3  C2   180.00   0.0  0
 A4O  CONST_14  H   C   C1  C2   180.00   0.0  0
 A4O  CONST_15  H   C   C5  C4   180.00   0.0  0
 A4O  CONST_16  H1  C1  C   C5   180.00   0.0  0
 A4O  CONST_17  H2  C4  C5  C    180.00   0.0  0
 A4O  CONST_18  H1  C1  C2  C3   180.00   0.0  0
 A4O  CONST_19  N   N1  C7  N2     0.00   0.0  0
 A4O  CONST_20  S   C7  N1  N    180.00   0.0  0
 A4O  CONST_21  H7  N2  C7  N1   180.00   0.0  0
 A4O  CONST_22  H8  N2  C7  N1     0.00   0.0  0
 A4O  CONST_23  H6  N1  C7  N2   180.00   0.0  0
 A4O  CONST_24  H6  N1  C7  S      0.00   0.0  0
 A4O  CONST_25  H7  N2  C7  S      0.00   0.0  0
 A4O  CONST_26  H8  N2  C7  S    180.00   0.0  0
 A4O  Var_01    N   C6  C2  C1     9.04  30.0  2
 A4O  Var_02    N   C6  C2  C3  -171.68  30.0  2
 A4O  Var_03    H5  C6  C2  C1  -169.67  30.0  2
 A4O  Var_04    H5  C6  C2  C3     9.61  30.0  2
 A4O  Var_05    C2  C6  N   N1  -178.43   0.0  2
 A4O  Var_06    C7  N1  N   C6   179.80  30.0  3
 A4O  Var_07    H5  C6  N   N1     0.27   0.0  2
 A4O  Var_08    H6  N1  N   C6     0.08  30.0  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
 A4O  plan-1  C2  0.020
 A4O  plan-1  C4  0.020
 A4O  plan-1  C5  0.020
 A4O  plan-1  C6  0.020
 A4O  plan-1  C   0.020
 A4O  plan-1  C1  0.020
 A4O  plan-1  C3  0.020
 A4O  plan-1  O   0.020
 A4O  plan-1  O1  0.020
 A4O  plan-1  H2  0.020
 A4O  plan-1  H   0.020
 A4O  plan-1  H1  0.020
 A4O  plan-2  N1  0.020
 A4O  plan-2  N2  0.020
 A4O  plan-2  C7  0.020
 A4O  plan-2  N   0.020
 A4O  plan-2  S   0.020
 A4O  plan-2  H6  0.020
 A4O  plan-2  H7  0.020
 A4O  plan-2  H8  0.020
 A4O  plan-3  N1  0.020
 A4O  plan-3  C2  0.020
 A4O  plan-3  C6  0.020
 A4O  plan-3  N   0.020
 A4O  plan-3  H5  0.020

