# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 15:53:24 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1sc2cc(ccc2n1)[N+]([O-])=O
#
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
 5PW  5PW  N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide  ligand  23  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5PW
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
 5PW  CAA   C  CH3    0  -0.795   5.6572  -0.0040   0.0212
 5PW  OAB   O  O      0  -0.408   4.0331   1.7597  -0.1211
 5PW  OAC   O  O     -1  -0.381  -4.9111   0.7534   0.0146
 5PW  OAD   O  O      0  -0.382  -4.4508  -1.3287   0.0656
 5PW  CAE   C  CR16   0  -0.270  -2.3080   1.4854  -0.0287
 5PW  CAF   C  CR16   0  -0.308  -0.9662   1.7993  -0.0460
 5PW  CAG   C  CR16   0  -0.294  -1.8001  -0.9002   0.0447
 5PW  NAH   N  N      0  -0.413   1.3329   0.9475  -0.0296
 5PW  NAI   N  NH1    0  -0.707   3.2839  -0.3903   0.0107
 5PW  SAJ   S  S2     0   0.241   0.9109  -1.6173   0.0551
 5PW  CAK   C  C      0   0.508   4.2744   0.5816  -0.0417
 5PW  CAL   C  CR6    0   0.240  -2.7079   0.1480   0.0158
 5PW  CAM   C  CR5    0   0.318   1.9371  -0.1890   0.0055
 5PW  CAN   C  CR56   0   0.393  -0.0217   0.7727  -0.0185
 5PW  CAO   C  CR56   0  -0.241  -0.4622  -0.5630   0.0272
 5PW  HAA   H  HCH3   0   0.281   5.8109  -0.5047   0.9785
 5PW  HAAA  H  HCH3   0   0.277   5.8035  -0.7478  -0.7629
 5PW  HAAB  H  HCH3   0   0.276   6.4004   0.7801  -0.0899
 5PW  HAE   H  HCR6   0   0.301  -3.0401   2.2784  -0.0494
 5PW  HAF   H  HCR6   0   0.284  -0.6429   2.8306  -0.0808
 5PW  HAG   H  HCR6   0   0.312  -2.1198  -1.9316   0.0806
 5PW  HAI   H  HNH1   0   0.439   3.6014  -1.3479   0.0648
 5PW  NAP   N  N      1   0.331  -4.1238  -0.1643   0.0331

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
 5PW  CAA  CAK   single    1.503  0.020  1.503
 5PW  OAB  CAK   double    1.205  0.020  1.205
 5PW  OAC  NAP   single    1.209  0.020  1.209
 5PW  OAD  NAP   double    1.210  0.020  1.210
 5PW  CAE  CAF   aromatic  1.378  0.020  1.378
 5PW  CAE  CAL   aromatic  1.397  0.020  1.397
 5PW  CAF  CAN   aromatic  1.395  0.020  1.395
 5PW  CAG  CAL   aromatic  1.387  0.020  1.387
 5PW  CAG  CAO   aromatic  1.380  0.020  1.380
 5PW  NAH  CAM   aromatic  1.288  0.020  1.288
 5PW  NAH  CAN   aromatic  1.366  0.020  1.366
 5PW  NAI  CAK   single    1.389  0.020  1.389
 5PW  NAI  CAM   single    1.362  0.020  1.362
 5PW  SAJ  CAM   aromatic  1.759  0.020  1.759
 5PW  SAJ  CAO   aromatic  1.731  0.020  1.731
 5PW  CAL  NAP   single    1.450  0.020  1.450
 5PW  CAN  CAO   aromatic  1.407  0.020  1.407
 5PW  CAA  HAA   single    0.970  0.020  1.090
 5PW  CAA  HAAA  single    0.970  0.020  1.090
 5PW  CAA  HAAB  single    0.970  0.020  1.090
 5PW  CAE  HAE   single    0.930  0.020  1.080
 5PW  CAF  HAF   single    0.930  0.020  1.080
 5PW  CAG  HAG   single    0.930  0.020  1.080
 5PW  NAI  HAI   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
 5PW  HAAB  CAA  HAAA  109.09  3.000
 5PW  HAAB  CAA  HAA   108.95  3.000
 5PW  HAAA  CAA  HAA   107.39  3.000
 5PW  HAAB  CAA  CAK   110.12  3.000
 5PW  HAAA  CAA  CAK   111.04  3.000
 5PW  HAA   CAA  CAK   110.18  3.000
 5PW  HAE   CAE  CAL   120.65  3.000
 5PW  HAE   CAE  CAF   119.52  3.000
 5PW  CAL   CAE  CAF   119.82  3.000
 5PW  HAF   CAF  CAN   120.00  3.000
 5PW  HAF   CAF  CAE   120.58  3.000
 5PW  CAN   CAF  CAE   119.42  3.000
 5PW  HAG   CAG  CAO   121.38  3.000
 5PW  HAG   CAG  CAL   121.91  3.000
 5PW  CAO   CAG  CAL   116.72  3.000
 5PW  CAN   NAH  CAM   110.62  3.000
 5PW  HAI   NAI  CAM   116.82  3.000
 5PW  HAI   NAI  CAK   116.18  3.000
 5PW  CAM   NAI  CAK   127.00  3.000
 5PW  CAO   SAJ  CAM    88.15  3.000
 5PW  NAI   CAK  OAB   122.94  3.000
 5PW  NAI   CAK  CAA   112.46  3.000
 5PW  OAB   CAK  CAA   124.60  3.000
 5PW  NAP   CAL  CAG   118.43  3.000
 5PW  NAP   CAL  CAE   119.09  3.000
 5PW  CAG   CAL  CAE   122.48  3.000
 5PW  SAJ   CAM  NAI   117.17  3.000
 5PW  SAJ   CAM  NAH   116.34  3.000
 5PW  NAI   CAM  NAH   126.49  3.000
 5PW  CAO   CAN  NAH   115.61  3.000
 5PW  CAO   CAN  CAF   119.15  3.000
 5PW  NAH   CAN  CAF   125.24  3.000
 5PW  CAN   CAO  SAJ   109.28  3.000
 5PW  CAN   CAO  CAG   122.41  3.000
 5PW  SAJ   CAO  CAG   128.31  3.000
 5PW  CAL   NAP  OAD   118.13  3.000
 5PW  CAL   NAP  OAC   118.17  3.000
 5PW  OAD   NAP  OAC   123.70  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
 5PW  CONST_01  NAH  CAN  CAF  CAE  180.00   0.0  0
 5PW  CONST_02  CAO  CAN  CAF  CAE    0.00   0.0  0
 5PW  CONST_03  CAO  CAG  CAL  CAE    0.00   0.0  0
 5PW  CONST_04  CAG  CAL  CAE  CAF    0.00   0.0  0
 5PW  CONST_05  CAM  NAH  CAN  CAF  180.00   0.0  0
 5PW  CONST_06  CAG  CAO  CAN  CAF    0.00   0.0  0
 5PW  CONST_07  SAJ  CAO  CAN  CAF  180.00   0.0  0
 5PW  CONST_08  CAM  SAJ  CAO  CAG  180.00   0.0  0
 5PW  CONST_09  NAH  CAN  CAO  CAG  180.00   0.0  0
 5PW  CONST_10  CAO  SAJ  CAM  NAH    0.00   0.0  0
 5PW  CONST_11  SAJ  CAO  CAN  NAH    0.00   0.0  0
 5PW  CONST_12  CAN  NAH  CAM  SAJ    0.00   0.0  0
 5PW  CONST_13  CAL  CAG  CAO  SAJ  180.00   0.0  0
 5PW  CONST_14  CAN  CAF  CAE  CAL    0.00   0.0  0
 5PW  CONST_15  CAN  CAO  CAG  CAL    0.00   0.0  0
 5PW  CONST_16  CAO  CAN  NAH  CAM    0.00   0.0  0
 5PW  CONST_17  CAN  CAO  SAJ  CAM    0.00   0.0  0
 5PW  CONST_18  NAP  CAL  CAE  CAF  180.00   0.0  0
 5PW  CONST_19  CAN  NAH  CAM  NAI  180.00   0.0  0
 5PW  CONST_20  CAO  SAJ  CAM  NAI  180.00   0.0  0
 5PW  CONST_21  NAP  CAL  CAG  CAO  180.00   0.0  0
 5PW  CONST_22  HAG  CAG  CAL  CAE  180.00   0.0  0
 5PW  CONST_23  HAE  CAE  CAL  CAG  180.00   0.0  0
 5PW  CONST_24  HAF  CAF  CAN  NAH    0.00   0.0  0
 5PW  CONST_25  CAE  CAL  NAP  OAC    0.00   0.0  0
 5PW  CONST_26  CAG  CAL  NAP  OAC  180.00   0.0  0
 5PW  CONST_27  CAE  CAL  NAP  OAD  180.00   0.0  0
 5PW  CONST_28  CAG  CAL  NAP  OAD    0.00   0.0  0
 5PW  CONST_29  CAK  NAI  CAM  NAH    0.00   0.0  0
 5PW  CONST_30  CAK  NAI  CAM  SAJ  180.00   0.0  0
 5PW  CONST_31  HAI  NAI  CAM  NAH  180.00   0.0  0
 5PW  CONST_32  CAM  NAI  CAK  CAA  180.00   0.0  0
 5PW  CONST_33  CAM  NAI  CAK  OAB    0.00   0.0  0
 5PW  Var_01    HAA  CAA  CAK  OAB  115.99  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
 5PW  plan-1  CAE  0.020
 5PW  plan-1  CAF  0.020
 5PW  plan-1  CAG  0.020
 5PW  plan-1  NAH  0.020
 5PW  plan-1  NAI  0.020
 5PW  plan-1  SAJ  0.020
 5PW  plan-1  CAL  0.020
 5PW  plan-1  CAM  0.020
 5PW  plan-1  CAN  0.020
 5PW  plan-1  CAO  0.020
 5PW  plan-1  HAE  0.020
 5PW  plan-1  HAF  0.020
 5PW  plan-1  HAG  0.020
 5PW  plan-1  NAP  0.020
 5PW  plan-2  CAA  0.020
 5PW  plan-2  OAB  0.020
 5PW  plan-2  NAI  0.020
 5PW  plan-2  CAK  0.020
 5PW  plan-2  CAM  0.020
 5PW  plan-2  HAI  0.020
 5PW  plan-3  OAC  0.020
 5PW  plan-3  OAD  0.020
 5PW  plan-3  CAL  0.020
 5PW  plan-3  NAP  0.020

