# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:45:15 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1ccc2Sc3ccccc3N(CC[C@H]4CCCCN4C)c2c1
#
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
 RTZ  RTZ  10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine  ligand  51  25  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RTZ
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
 RTZ  CAA   C  CH3   0  -0.534   3.3863  -1.7191   2.0161
 RTZ  CAB   C  CH3   0  -0.795  -1.5364   5.7798   1.1438
 RTZ  CAC   C  CR16  0  -0.257  -0.9855  -3.9838   0.3003
 RTZ  CAD   C  CR16  0  -0.269  -2.3582  -4.1557   0.3633
 RTZ  CAE   C  CH2   0  -0.438   4.9842  -0.8299  -1.8477
 RTZ  CAF   C  CH2   0  -0.435   5.8955  -0.9027  -0.6342
 RTZ  CAG   C  CH2   0  -0.435   3.6432  -0.2409  -1.4402
 RTZ  CAH   C  CR16  0  -0.325  -0.4378  -2.7508  -0.0277
 RTZ  CAI   C  CR16  0  -0.273  -3.1838  -3.0799   0.0689
 RTZ  CAJ   C  CR16  0  -0.285  -2.7575   3.1159   0.4020
 RTZ  CAK   C  CR16  0  -0.253  -3.4528   1.9517   0.1038
 RTZ  CAL   C  CH2   0  -0.501   1.6834  -0.3165   0.1067
 RTZ  CAM   C  CH2   0  -0.279   5.2017  -1.6475   0.4917
 RTZ  CAN   C  CH2   0  -0.383   0.6800  -0.3410  -1.0591
 RTZ  CAO   C  CR16  0  -0.335  -0.6978   1.9330  -0.0153
 RTZ  CAP   C  CH1   0  -0.045   3.0062  -0.9881  -0.2668
 RTZ  CAQ   C  CR6   0  -0.107  -1.3713   3.1080   0.3268
 RTZ  CAR   C  CR66  0   0.415  -1.2541  -1.6589  -0.3351
 RTZ  CAS   C  CR66  0   0.444  -1.3886   0.7660  -0.3289
 RTZ  CAT   C  CR66  0  -0.208  -2.6401  -1.8584  -0.2989
 RTZ  CAU   C  CR66  0  -0.227  -2.7900   0.8013  -0.2832
 RTZ  NAV   N  NT    0  -0.417   3.9327  -1.0350   0.8614
 RTZ  NAW   N  NR6   0  -0.622  -0.7250  -0.4100  -0.6864
 RTZ  SAY   S  S2    0   0.119  -3.7049  -0.5798  -0.8702
 RTZ  HAA   H  HCH3  0   0.237   4.1522  -1.7907   2.7887
 RTZ  HAAA  H  HCH3  0   0.237   2.5506  -1.1735   2.4507
 RTZ  HAAB  H  HCH3  0   0.191   3.0446  -2.7429   1.7934
 RTZ  HAB   H  HCH3  0   0.275  -2.2244   6.0249   0.3369
 RTZ  HABA  H  HCH3  0   0.276  -2.0919   5.4920   2.0347
 RTZ  HABB  H  HCH3  0   0.296  -0.9433   6.6630   1.3732
 RTZ  HAC   H  HCR6  0   0.261  -0.3209  -4.8085   0.5213
 RTZ  HAD   H  HCR6  0   0.259  -2.7856  -5.1118   0.6329
 RTZ  HAE   H  HCH2  0   0.232   5.4347  -0.2320  -2.6429
 RTZ  HAEA  H  HCH2  0   0.212   4.8354  -1.8361  -2.2545
 RTZ  HAF   H  HCH2  0   0.230   6.8342  -1.4064  -0.8755
 RTZ  HAFA  H  HCH2  0   0.215   6.1505   0.1069  -0.2983
 RTZ  HAG   H  HCH2  0   0.216   3.7778   0.8065  -1.1483
 RTZ  HAGA  H  HCH2  0   0.243   2.9600  -0.2467  -2.2924
 RTZ  HAH   H  HCR6  0   0.276   0.6389  -2.6644  -0.0466
 RTZ  HAI   H  HCR6  0   0.267  -4.2603  -3.1933   0.1020
 RTZ  HAJ   H  HCR6  0   0.267  -3.3091   4.0024   0.6794
 RTZ  HAK   H  HCR6  0   0.270  -4.5347   1.9536   0.1488
 RTZ  HAL   H  HCH2  0   0.250   1.8964   0.7086   0.4206
 RTZ  HALA  H  HCH2  0   0.260   1.2245  -0.8020   0.9679
 RTZ  HAM   H  HCH2  0   0.182   5.0635  -2.7029   0.1926
 RTZ  HAMA  H  HCH2  0   0.233   5.8432  -1.6579   1.3760
 RTZ  HAN   H  HCH2  0   0.281   0.8032   0.5322  -1.7010
 RTZ  HANA  H  HCH2  0   0.276   0.8749  -1.2028  -1.7028
 RTZ  HAO   H  HCR6  0   0.272   0.3830   1.9465  -0.0329
 RTZ  HAP   H  HCH1  0   0.188   2.7763  -2.0207  -0.6041
 RTZ  SAX   S  S2    0   0.045  -0.3580   4.5087   0.6559

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
 RTZ  CAA  NAV   single    1.449  0.020  1.449
 RTZ  CAB  SAX   single    1.801  0.020  1.801
 RTZ  CAC  CAD   aromatic  1.385  0.020  1.385
 RTZ  CAC  CAH   aromatic  1.388  0.020  1.388
 RTZ  CAD  CAI   aromatic  1.388  0.020  1.388
 RTZ  CAE  CAF   single    1.519  0.020  1.519
 RTZ  CAE  CAG   single    1.520  0.020  1.520
 RTZ  CAF  CAM   single    1.518  0.020  1.518
 RTZ  CAG  CAP   single    1.530  0.020  1.530
 RTZ  CAH  CAR   aromatic  1.398  0.020  1.398
 RTZ  CAI  CAT   aromatic  1.387  0.020  1.387
 RTZ  CAJ  CAK   aromatic  1.388  0.020  1.388
 RTZ  CAJ  CAQ   aromatic  1.388  0.020  1.388
 RTZ  CAK  CAU   aromatic  1.383  0.020  1.383
 RTZ  CAL  CAN   single    1.538  0.020  1.538
 RTZ  CAL  CAP   single    1.530  0.020  1.530
 RTZ  CAM  NAV   single    1.457  0.020  1.457
 RTZ  CAN  NAW   single    1.455  0.020  1.455
 RTZ  CAO  CAQ   aromatic  1.397  0.020  1.397
 RTZ  CAO  CAS   aromatic  1.392  0.020  1.392
 RTZ  CAP  NAV   single    1.461  0.020  1.461
 RTZ  CAQ  SAX   single    1.760  0.020  1.760
 RTZ  CAR  CAT   aromatic  1.401  0.020  1.401
 RTZ  CAR  NAW   single    1.401  0.020  1.401
 RTZ  CAS  CAU   aromatic  1.403  0.020  1.403
 RTZ  CAS  NAW   single    1.397  0.020  1.397
 RTZ  CAT  SAY   single    1.759  0.020  1.759
 RTZ  CAU  SAY   single    1.758  0.020  1.758
 RTZ  CAA  HAA   single    0.970  0.020  1.090
 RTZ  CAA  HAAA  single    0.970  0.020  1.090
 RTZ  CAA  HAAB  single    0.970  0.020  1.090
 RTZ  CAB  HAB   single    0.970  0.020  1.090
 RTZ  CAB  HABA  single    0.970  0.020  1.090
 RTZ  CAB  HABB  single    0.970  0.020  1.090
 RTZ  CAC  HAC   single    0.930  0.020  1.080
 RTZ  CAD  HAD   single    0.930  0.020  1.080
 RTZ  CAE  HAE   single    0.970  0.020  1.090
 RTZ  CAE  HAEA  single    0.970  0.020  1.090
 RTZ  CAF  HAF   single    0.970  0.020  1.090
 RTZ  CAF  HAFA  single    0.970  0.020  1.090
 RTZ  CAG  HAG   single    0.970  0.020  1.090
 RTZ  CAG  HAGA  single    0.970  0.020  1.090
 RTZ  CAH  HAH   single    0.930  0.020  1.080
 RTZ  CAI  HAI   single    0.930  0.020  1.080
 RTZ  CAJ  HAJ   single    0.930  0.020  1.080
 RTZ  CAK  HAK   single    0.930  0.020  1.080
 RTZ  CAL  HAL   single    0.970  0.020  1.090
 RTZ  CAL  HALA  single    0.970  0.020  1.090
 RTZ  CAM  HAM   single    0.970  0.020  1.090
 RTZ  CAM  HAMA  single    0.970  0.020  1.090
 RTZ  CAN  HAN   single    0.970  0.020  1.090
 RTZ  CAN  HANA  single    0.970  0.020  1.090
 RTZ  CAO  HAO   single    0.930  0.020  1.080
 RTZ  CAP  HAP   single    0.970  0.020  1.090

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
 RTZ  HAAB  CAA  HAAA  107.95  3.000
 RTZ  HAAB  CAA  HAA   107.46  3.000
 RTZ  HAAA  CAA  HAA   106.81  3.000
 RTZ  HAAB  CAA  NAV   113.23  3.000
 RTZ  HAAA  CAA  NAV   111.78  3.000
 RTZ  HAA   CAA  NAV   109.32  3.000
 RTZ  HABB  CAB  HABA  108.67  3.000
 RTZ  HABB  CAB  HAB   108.54  3.000
 RTZ  HABA  CAB  HAB   110.10  3.000
 RTZ  HABB  CAB  SAX   105.86  3.000
 RTZ  HABA  CAB  SAX   111.66  3.000
 RTZ  HAB   CAB  SAX   111.82  3.000
 RTZ  HAC   CAC  CAH   118.87  3.000
 RTZ  HAC   CAC  CAD   120.32  3.000
 RTZ  CAH   CAC  CAD   120.80  3.000
 RTZ  HAD   CAD  CAI   120.20  3.000
 RTZ  HAD   CAD  CAC   120.86  3.000
 RTZ  CAI   CAD  CAC   118.94  3.000
 RTZ  HAEA  CAE  HAE   106.77  3.000
 RTZ  HAEA  CAE  CAG   109.61  3.000
 RTZ  HAE   CAE  CAG   110.30  3.000
 RTZ  HAEA  CAE  CAF   109.51  3.000
 RTZ  HAE   CAE  CAF   111.12  3.000
 RTZ  CAG   CAE  CAF   109.48  3.000
 RTZ  HAFA  CAF  HAF   107.04  3.000
 RTZ  HAFA  CAF  CAM   109.37  3.000
 RTZ  HAF   CAF  CAM   109.30  3.000
 RTZ  HAFA  CAF  CAE   109.92  3.000
 RTZ  HAF   CAF  CAE   111.16  3.000
 RTZ  CAM   CAF  CAE   109.99  3.000
 RTZ  HAGA  CAG  HAG   106.84  3.000
 RTZ  HAGA  CAG  CAP   109.60  3.000
 RTZ  HAG   CAG  CAP   108.28  3.000
 RTZ  HAGA  CAG  CAE   109.90  3.000
 RTZ  HAG   CAG  CAE   109.47  3.000
 RTZ  CAP   CAG  CAE   112.56  3.000
 RTZ  HAH   CAH  CAR   121.05  3.000
 RTZ  HAH   CAH  CAC   117.93  3.000
 RTZ  CAR   CAH  CAC   121.02  3.000
 RTZ  HAI   CAI  CAT   119.35  3.000
 RTZ  HAI   CAI  CAD   120.25  3.000
 RTZ  CAT   CAI  CAD   120.39  3.000
 RTZ  HAJ   CAJ  CAQ   121.90  3.000
 RTZ  HAJ   CAJ  CAK   119.18  3.000
 RTZ  CAQ   CAJ  CAK   118.92  3.000
 RTZ  HAK   CAK  CAU   119.47  3.000
 RTZ  HAK   CAK  CAJ   119.33  3.000
 RTZ  CAU   CAK  CAJ   121.18  3.000
 RTZ  HALA  CAL  HAL   105.83  3.000
 RTZ  HALA  CAL  CAP   111.19  3.000
 RTZ  HAL   CAL  CAP   108.26  3.000
 RTZ  HALA  CAL  CAN   108.49  3.000
 RTZ  HAL   CAL  CAN   111.08  3.000
 RTZ  CAP   CAL  CAN   111.84  3.000
 RTZ  HAMA  CAM  HAM   106.46  3.000
 RTZ  HAMA  CAM  NAV   108.06  3.000
 RTZ  HAM   CAM  NAV   111.17  3.000
 RTZ  HAMA  CAM  CAF   109.68  3.000
 RTZ  HAM   CAM  CAF   108.96  3.000
 RTZ  NAV   CAM  CAF   112.34  3.000
 RTZ  HANA  CAN  HAN   105.33  3.000
 RTZ  HANA  CAN  NAW   106.59  3.000
 RTZ  HAN   CAN  NAW   107.32  3.000
 RTZ  HANA  CAN  CAL   110.03  3.000
 RTZ  HAN   CAN  CAL   111.08  3.000
 RTZ  NAW   CAN  CAL   115.87  3.000
 RTZ  HAO   CAO  CAS   120.20  3.000
 RTZ  HAO   CAO  CAQ   118.40  3.000
 RTZ  CAS   CAO  CAQ   121.40  3.000
 RTZ  HAP   CAP  NAV   109.64  3.000
 RTZ  HAP   CAP  CAL   107.66  3.000
 RTZ  NAV   CAP  CAL   111.96  3.000
 RTZ  HAP   CAP  CAG   107.90  3.000
 RTZ  NAV   CAP  CAG   110.12  3.000
 RTZ  CAL   CAP  CAG   109.44  3.000
 RTZ  SAX   CAQ  CAO   115.95  3.000
 RTZ  SAX   CAQ  CAJ   124.07  3.000
 RTZ  CAO   CAQ  CAJ   119.97  3.000
 RTZ  NAW   CAR  CAT   120.47  3.000
 RTZ  NAW   CAR  CAH   122.07  3.000
 RTZ  CAT   CAR  CAH   117.45  3.000
 RTZ  NAW   CAS  CAU   120.28  3.000
 RTZ  NAW   CAS  CAO   121.85  3.000
 RTZ  CAU   CAS  CAO   117.87  3.000
 RTZ  SAY   CAT  CAR   119.14  3.000
 RTZ  SAY   CAT  CAI   119.27  3.000
 RTZ  CAR   CAT  CAI   121.35  3.000
 RTZ  SAY   CAU  CAS   119.30  3.000
 RTZ  SAY   CAU  CAK   119.84  3.000
 RTZ  CAS   CAU  CAK   120.59  3.000
 RTZ  CAP   NAV  CAM   111.72  3.000
 RTZ  CAP   NAV  CAA   113.05  3.000
 RTZ  CAM   NAV  CAA   109.40  3.000
 RTZ  CAS   NAW  CAR   120.46  3.000
 RTZ  CAS   NAW  CAN   118.97  3.000
 RTZ  CAR   NAW  CAN   118.11  3.000
 RTZ  CAU   SAY  CAT    98.49  3.000
 RTZ  CAQ   SAX  CAB   103.64  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
 RTZ  CONST_01  CAT  CAI  CAD  CAC     0.00   0.0  0
 RTZ  CONST_02  CAT  CAR  CAH  CAC     0.00   0.0  0
 RTZ  CONST_03  CAR  CAH  CAC  CAD     0.00   0.0  0
 RTZ  CONST_04  CAR  CAT  CAI  CAD     0.00   0.0  0
 RTZ  CONST_05  CAI  CAD  CAC  CAH     0.00   0.0  0
 RTZ  CONST_06  CAI  CAT  CAR  CAH     0.00   0.0  0
 RTZ  CONST_07  CAS  CAU  CAK  CAJ     0.00   0.0  0
 RTZ  CONST_08  CAS  CAO  CAQ  CAJ     0.00   0.0  0
 RTZ  CONST_09  CAO  CAQ  CAJ  CAK     0.00   0.0  0
 RTZ  CONST_10  CAO  CAS  CAU  CAK     0.00   0.0  0
 RTZ  CONST_11  CAU  CAK  CAJ  CAQ     0.00   0.0  0
 RTZ  CONST_12  CAU  CAS  CAO  CAQ     0.00   0.0  0
 RTZ  CONST_13  SAX  CAQ  CAJ  CAK   180.00   0.0  0
 RTZ  CONST_14  SAX  CAQ  CAO  CAS   180.00   0.0  0
 RTZ  CONST_15  HAI  CAI  CAD  CAC   180.00   0.0  0
 RTZ  CONST_16  HAH  CAH  CAC  CAD   180.00   0.0  0
 RTZ  CONST_17  HAD  CAD  CAC  CAH   180.00   0.0  0
 RTZ  CONST_18  HAC  CAC  CAD  CAI   180.00   0.0  0
 RTZ  CONST_19  HAO  CAO  CAQ  CAJ   180.00   0.0  0
 RTZ  CONST_20  HAJ  CAJ  CAQ  CAO   180.00   0.0  0
 RTZ  CONST_21  HAK  CAK  CAJ  CAQ   180.00   0.0  0
 RTZ  Var_01    NAV  CAM  CAF  CAE   -57.28  30.0  1
 RTZ  Var_02    CAP  CAG  CAE  CAF   -53.80  30.0  1
 RTZ  Var_03    CAP  NAV  CAM  CAF    59.25  30.0  1
 RTZ  Var_04    CAM  CAF  CAE  CAG    53.58  30.0  1
 RTZ  Var_05    CAS  NAW  CAR  CAH  -146.60  30.0  1
 RTZ  Var_06    CAR  NAW  CAS  CAO   146.53  30.0  1
 RTZ  Var_07    CAJ  CAQ  SAX  CAB     2.48  30.0  1
 RTZ  Var_08    NAW  CAN  CAL  CAP   148.77  30.0  3
 RTZ  Var_09    HAA  CAA  NAV  CAM    50.21  30.0  3
 RTZ  Var_10    HAB  CAB  SAX  CAQ   -62.89  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 RTZ  chir_01  CAP  CAG  CAL  NAV  positiv

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
 RTZ  plan-1  CAC  0.020
 RTZ  plan-1  CAD  0.020
 RTZ  plan-1  CAH  0.020
 RTZ  plan-1  CAI  0.020
 RTZ  plan-1  CAR  0.020
 RTZ  plan-1  CAT  0.020
 RTZ  plan-1  NAW  0.020
 RTZ  plan-1  SAY  0.020
 RTZ  plan-1  HAC  0.020
 RTZ  plan-1  HAD  0.020
 RTZ  plan-1  HAH  0.020
 RTZ  plan-1  HAI  0.020
 RTZ  plan-2  CAJ  0.020
 RTZ  plan-2  CAK  0.020
 RTZ  plan-2  CAO  0.020
 RTZ  plan-2  CAQ  0.020
 RTZ  plan-2  CAS  0.020
 RTZ  plan-2  CAU  0.020
 RTZ  plan-2  NAW  0.020
 RTZ  plan-2  SAY  0.020
 RTZ  plan-2  HAJ  0.020
 RTZ  plan-2  HAK  0.020
 RTZ  plan-2  HAO  0.020
 RTZ  plan-2  SAX  0.020

