# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:35:46 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1snnc1)Nc2ccccc2
#
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
 WA1  WA1  1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea  ligand  23  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WA1
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
 WA1  OAA   O  O     0  -0.489   0.2602   0.9745  -0.1372
 WA1  CAB   C  CR16  0  -0.270  -5.0176   0.6714   0.0213
 WA1  CAC   C  CR16  0  -0.246  -3.9704   1.4989  -0.3552
 WA1  CAD   C  CR16  0  -0.244  -4.7437  -0.6454   0.3674
 WA1  CAE   C  CR16  0  -0.307  -2.6611   1.0364  -0.3908
 WA1  CAF   C  CR16  0  -0.342  -3.4434  -1.1196   0.3427
 WA1  CAG   C  CR15  0  -0.106   3.5896  -1.3886  -0.0933
 WA1  NAH   N  N     0  -0.212   4.7225  -0.6558  -0.1219
 WA1  NAI   N  N     0  -0.363   4.5481   0.6006  -0.1536
 WA1  NAJ   N  NH1   0  -0.790  -1.1129  -0.8605  -0.0583
 WA1  NAK   N  NH1   0  -0.738   1.1623  -1.0885  -0.0816
 WA1  SAL   S  S2    0   0.426   2.9121   1.0108  -0.1518
 WA1  CAM   C  C     0   0.775   0.0839  -0.2310  -0.0948
 WA1  CAN   C  CR6   0   0.370  -2.3896  -0.2846  -0.0348
 WA1  CAO   C  CR5   0   0.055   2.4440  -0.6299  -0.1043
 WA1  HAC   H  HCR6  0   0.260  -4.1671   2.5258  -0.6348
 WA1  HAD   H  HCR6  0   0.261  -5.5446  -1.3112   0.6617
 WA1  HAE   H  HCR6  0   0.278  -1.8742   1.7055  -0.6993
 WA1  HAF   H  HCR6  0   0.272  -3.2430  -2.1482   0.6185
 WA1  HAG   H  HCR5  0   0.296   3.6343  -2.4669  -0.0652
 WA1  HNAJ  H  HNH1  0   0.422  -1.1004  -1.8637   0.0502
 WA1  HNAK  H  HNH1  0   0.437   1.0316  -2.0903  -0.0596
 WA1  HAB   H  HCR6  0   0.257  -6.0330   1.0441   0.0409

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
 WA1  OAA  CAM   double    1.219  0.020  1.219
 WA1  CAB  CAC   aromatic  1.387  0.020  1.387
 WA1  CAB  CAD   aromatic  1.389  0.020  1.389
 WA1  CAB  HAB   single    0.930  0.020  1.080
 WA1  CAC  CAE   aromatic  1.389  0.020  1.389
 WA1  CAC  HAC   single    0.930  0.020  1.080
 WA1  CAD  CAF   aromatic  1.384  0.020  1.384
 WA1  CAD  HAD   single    0.930  0.020  1.080
 WA1  CAE  CAN   aromatic  1.395  0.020  1.395
 WA1  CAE  HAE   single    0.930  0.020  1.080
 WA1  CAF  CAN   aromatic  1.397  0.020  1.397
 WA1  CAF  HAF   single    0.930  0.020  1.080
 WA1  CAO  CAG   aromatic  1.374  0.020  1.374
 WA1  CAG  NAH   aromatic  1.350  0.020  1.350
 WA1  CAG  HAG   single    0.930  0.020  1.080
 WA1  NAI  NAH   aromatic  1.269  0.020  1.269
 WA1  SAL  NAI   aromatic  1.687  0.020  1.687
 WA1  CAN  NAJ   single    1.401  0.020  1.401
 WA1  NAJ  CAM   single    1.353  0.020  1.353
 WA1  NAJ  HNAJ  single    0.860  0.020  1.020
 WA1  CAM  NAK   single    1.378  0.020  1.378
 WA1  NAK  CAO   single    1.361  0.020  1.361
 WA1  NAK  HNAK  single    0.860  0.020  1.020
 WA1  CAO  SAL   aromatic  1.707  0.020  1.707

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
 WA1  HAB   CAB  CAD  120.48  3.000
 WA1  HAB   CAB  CAC  120.54  3.000
 WA1  CAD   CAB  CAC  118.98  3.000
 WA1  HAC   CAC  CAE  118.72  3.000
 WA1  HAC   CAC  CAB  119.94  3.000
 WA1  CAE   CAC  CAB  121.34  3.000
 WA1  HAD   CAD  CAF  119.29  3.000
 WA1  HAD   CAD  CAB  120.34  3.000
 WA1  CAF   CAD  CAB  120.37  3.000
 WA1  HAE   CAE  CAN  121.25  3.000
 WA1  HAE   CAE  CAC  119.25  3.000
 WA1  CAN   CAE  CAC  119.49  3.000
 WA1  HAF   CAF  CAN  119.79  3.000
 WA1  HAF   CAF  CAD  119.63  3.000
 WA1  CAN   CAF  CAD  120.59  3.000
 WA1  HAG   CAG  CAO  125.89  3.000
 WA1  HAG   CAG  NAH  120.54  3.000
 WA1  CAO   CAG  NAH  113.57  3.000
 WA1  NAI   NAH  CAG  115.01  3.000
 WA1  SAL   NAI  NAH  111.97  3.000
 WA1  HNAJ  NAJ  CAN  114.72  3.000
 WA1  HNAJ  NAJ  CAM  117.04  3.000
 WA1  CAN   NAJ  CAM  127.99  3.000
 WA1  HNAK  NAK  CAO  117.14  3.000
 WA1  HNAK  NAK  CAM  121.06  3.000
 WA1  CAO   NAK  CAM  121.80  3.000
 WA1  CAO   SAL  NAI   91.85  3.000
 WA1  NAK   CAM  NAJ  113.74  3.000
 WA1  NAK   CAM  OAA  120.17  3.000
 WA1  NAJ   CAM  OAA  126.09  3.000
 WA1  NAJ   CAN  CAF  116.52  3.000
 WA1  NAJ   CAN  CAE  124.23  3.000
 WA1  CAF   CAN  CAE  119.23  3.000
 WA1  SAL   CAO  NAK  125.63  3.000
 WA1  SAL   CAO  CAG  107.60  3.000
 WA1  NAK   CAO  CAG  126.78  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
 WA1  CONST_01  CAN   CAE  CAC  CAB    0.00  0.0  0
 WA1  CONST_02  CAN   CAF  CAD  CAB    0.00  0.0  0
 WA1  CONST_03  CAF   CAD  CAB  CAC    0.00  0.0  0
 WA1  CONST_04  CAF   CAN  CAE  CAC    0.00  0.0  0
 WA1  CONST_05  CAE   CAC  CAB  CAD    0.00  0.0  0
 WA1  CONST_06  CAE   CAN  CAF  CAD    0.00  0.0  0
 WA1  CONST_07  NAI   SAL  CAO  CAG    0.00  0.0  0
 WA1  CONST_08  SAL   NAI  NAH  CAG    0.00  0.0  0
 WA1  CONST_09  SAL   CAO  CAG  NAH    0.00  0.0  0
 WA1  CONST_10  CAO   SAL  NAI  NAH    0.00  0.0  0
 WA1  CONST_11  CAO   CAG  NAH  NAI    0.00  0.0  0
 WA1  CONST_12  NAJ   CAN  CAE  CAC  180.00  0.0  0
 WA1  CONST_13  NAJ   CAN  CAF  CAD  180.00  0.0  0
 WA1  CONST_14  NAK   CAO  CAG  NAH  180.00  0.0  0
 WA1  CONST_15  NAK   CAO  SAL  NAI  180.00  0.0  0
 WA1  CONST_16  HAE   CAE  CAC  CAB  180.00  0.0  0
 WA1  CONST_17  HAF   CAF  CAD  CAB  180.00  0.0  0
 WA1  CONST_18  HAD   CAD  CAB  CAC  180.00  0.0  0
 WA1  CONST_19  HAC   CAC  CAB  CAD  180.00  0.0  0
 WA1  CONST_20  HAB   CAB  CAC  CAE  180.00  0.0  0
 WA1  CONST_21  HAG   CAG  NAH  NAI  180.00  0.0  0
 WA1  CONST_24  CAM   NAK  CAO  CAG  180.00  0.0  0
 WA1  CONST_25  CAM   NAK  CAO  SAL    0.00  0.0  0
 WA1  CONST_26  HNAJ  NAJ  CAN  CAE  180.00  0.0  0
 WA1  CONST_27  HNAK  NAK  CAO  CAG    0.00  0.0  0
 WA1  CONST_28  CAN   NAJ  CAM  OAA    0.00  0.0  0
 WA1  CONST_29  CAO   NAK  CAM  OAA    0.00  0.0  0
 WA1  CONST_30  CAO   NAK  CAM  NAJ  180.00  0.0  0
 WA1  CONST_31  CAN   NAJ  CAM  NAK  180.00  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
 WA1  plan-1  CAG   0.020
 WA1  plan-1  NAH   0.020
 WA1  plan-1  NAI   0.020
 WA1  plan-1  NAK   0.020
 WA1  plan-1  SAL   0.020
 WA1  plan-1  CAO   0.020
 WA1  plan-1  HAG   0.020
 WA1  plan-2  CAB   0.020
 WA1  plan-2  CAC   0.020
 WA1  plan-2  CAD   0.020
 WA1  plan-2  CAE   0.020
 WA1  plan-2  CAF   0.020
 WA1  plan-2  NAJ   0.020
 WA1  plan-2  CAN   0.020
 WA1  plan-2  HAC   0.020
 WA1  plan-2  HAD   0.020
 WA1  plan-2  HAE   0.020
 WA1  plan-2  HAF   0.020
 WA1  plan-2  HAB   0.020
 WA1  plan-3  OAA   0.020
 WA1  plan-3  NAJ   0.020
 WA1  plan-3  NAK   0.020
 WA1  plan-3  CAM   0.020
 WA1  plan-3  CAN   0.020
 WA1  plan-3  CAO   0.020
 WA1  plan-3  HNAJ  0.020
 WA1  plan-3  HNAK  0.020

