# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 16:12:16 2022
#   Inital geometry file: a 115 line input string
#   Ligand name: N-[2-(2-chloranylphenothiazin-10-yl)ethyl]-4-methyl-piperazin-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)NCCN2c3ccccc3Sc4ccc(Cl)cc24
#
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
 FD6  FD6  N-[2-(2-chloranylphenothiazin-10-yl)ethyl]-4-methyl-piperazin-1-amine  ligand  48  25  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FD6
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
 FD6  SAQ   S   S2    0   0.131  -4.4055   0.6826  -0.3192
 FD6  CAR   C   CR6   0  -0.042  -1.9695  -2.9953   0.5112
 FD6  NAY   N   NR6   0  -0.634  -1.4211   0.4697  -0.6703
 FD6  CAE   C   CR16  0  -0.237  -3.3068  -2.9890   0.8558
 FD6  NAX   N   NT    0  -0.300   3.4472   0.0961  -0.3518
 FD6  CAH   C   CR16  0  -0.278  -4.0148  -1.8116   0.6659
 FD6  NAP   N   NH1   0  -0.471   2.2898   0.2506  -1.1302
 FD6  NAW   N   NT    0  -0.412   6.2153   0.3862   0.2520
 FD6  CAT   C   CR66  0  -0.207  -3.4054  -0.6874   0.1342
 FD6  CAV   C   CR66  0   0.444  -2.0365  -0.6795  -0.1713
 FD6  CAI   C   CR16  0  -0.290  -1.3271  -1.8674   0.0229
 FD6  CAS   C   CR66  0  -0.209  -3.2396   1.9704  -0.0498
 FD6  CAF   C   CR16  0  -0.271  -3.7061   3.2223   0.3219
 FD6  CAC   C   CR16  0  -0.268  -2.8447   4.3087   0.3687
 FD6  CAD   C   CR16  0  -0.254  -1.5108   4.1163   0.0529
 FD6  CLAB  CL  CL    0  -0.123  -1.0450  -4.4478   0.7113
 FD6  CAG   C   CR16  0  -0.332  -1.0333   2.8548  -0.2759
 FD6  CAU   C   CR66  0   0.434  -1.8856   1.7494  -0.3306
 FD6  CAO   C   CH2   0  -0.396  -0.1106   0.3458  -1.2875
 FD6  CAJ   C   CH2   0  -0.276   1.0858   0.3335  -0.3302
 FD6  CAN   C   CH2   0  -0.272   4.4558  -0.6272  -1.1021
 FD6  CAL   C   CH2   0  -0.293   5.6770  -0.8674  -0.2350
 FD6  CAK   C   CH2   0  -0.283   5.2065   1.1054   1.0020
 FD6  CAM   C   CH2   0  -0.305   3.9795   1.3540   0.1448
 FD6  CAA   C   CH3   0  -0.517   7.4211   0.1902   1.0225
 FD6  HAM1  H   HCH2  0   0.197   4.2430   2.0313  -0.6851
 FD6  HAM2  H   HCH2  0   0.242   3.2227   1.8574   0.7500
 FD6  HAK1  H   HCH2  0   0.192   4.9059   0.5582   1.9126
 FD6  HAK2  H   HCH2  0   0.239   5.6145   2.0656   1.3265
 FD6  HAA1  H   HCH3  0   0.233   8.1758  -0.3117   0.4146
 FD6  HAA2  H   HCH3  0   0.233   7.8278   1.1538   1.3336
 FD6  HAA3  H   HCH3  0   0.191   7.2655  -0.4154   1.9292
 FD6  HAL1  H   HCH2  0   0.238   6.4387  -1.3793  -0.8279
 FD6  HAL2  H   HCH2  0   0.191   5.4068  -1.5451   0.5941
 FD6  HAN1  H   HCH2  0   0.237   4.0386  -1.5839  -1.4189
 FD6  HAN2  H   HCH2  0   0.192   4.7591  -0.0801  -2.0098
 FD6  HAP   H   HNH1  0   0.337   2.3712   1.0714  -1.7310
 FD6  HAJ1  H   HCH2  0   0.244   1.0551  -0.5416   0.3184
 FD6  HAJ2  H   HCH2  0   0.214   1.0529   1.2040   0.3374
 FD6  HAO1  H   HCH2  0   0.283  -0.1001  -0.5655  -1.8873
 FD6  HAO2  H   HCH2  0   0.280  -0.0031   1.1665  -2.0002
 FD6  HAI   H   HCR6  0   0.294  -0.2760  -1.9418  -0.2082
 FD6  HAE   H   HCR6  0   0.282  -3.7932  -3.8703   1.2481
 FD6  HAH   H   HCR6  0   0.278  -5.0691  -1.7798   0.9096
 FD6  HAF   H   HCR6  0   0.269  -4.7570   3.3498   0.5498
 FD6  HAG   H   HCR6  0   0.273   0.0188   2.7586  -0.4963
 FD6  HAD   H   HCR6  0   0.263  -0.8180   4.9468   0.0718
 FD6  HAC   H   HCR6  0   0.261  -3.2170   5.2870   0.6397

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
 FD6  CAM  CAK   single    1.517  0.020  1.517
 FD6  CAM  NAX   single    1.453  0.020  1.453
 FD6  CAK  NAW   single    1.448  0.020  1.448
 FD6  NAW  CAA   single    1.444  0.020  1.444
 FD6  NAW  CAL   single    1.449  0.020  1.449
 FD6  CAL  CAN   single    1.517  0.020  1.517
 FD6  CAN  NAX   single    1.450  0.020  1.450
 FD6  NAX  NAP   single    1.403  0.020  1.403
 FD6  NAP  CAJ   single    1.448  0.020  1.448
 FD6  CAJ  CAO   single    1.532  0.020  1.532
 FD6  CAO  NAY   single    1.454  0.020  1.454
 FD6  NAY  CAV   single    1.396  0.020  1.396
 FD6  NAY  CAU   single    1.403  0.020  1.403
 FD6  CAV  CAI   aromatic  1.397  0.020  1.397
 FD6  CAV  CAT   aromatic  1.403  0.020  1.403
 FD6  CAI  CAR   aromatic  1.387  0.020  1.387
 FD6  CAR  CLAB  single    1.733  0.020  1.733
 FD6  CAR  CAE   aromatic  1.381  0.020  1.381
 FD6  CAE  CAH   aromatic  1.387  0.020  1.387
 FD6  CAH  CAT   aromatic  1.385  0.020  1.385
 FD6  CAT  SAQ   single    1.756  0.020  1.756
 FD6  SAQ  CAS   single    1.758  0.020  1.758
 FD6  CAS  CAU   aromatic  1.400  0.020  1.400
 FD6  CAS  CAF   aromatic  1.387  0.020  1.387
 FD6  CAU  CAG   aromatic  1.397  0.020  1.397
 FD6  CAG  CAD   aromatic  1.388  0.020  1.388
 FD6  CAD  CAC   aromatic  1.384  0.020  1.384
 FD6  CAC  CAF   aromatic  1.387  0.020  1.387
 FD6  CAM  HAM1  single    0.970  0.020  1.090
 FD6  CAM  HAM2  single    0.970  0.020  1.090
 FD6  CAK  HAK1  single    0.970  0.020  1.090
 FD6  CAK  HAK2  single    0.970  0.020  1.090
 FD6  CAA  HAA1  single    0.970  0.020  1.090
 FD6  CAA  HAA2  single    0.970  0.020  1.090
 FD6  CAA  HAA3  single    0.970  0.020  1.090
 FD6  CAL  HAL1  single    0.970  0.020  1.090
 FD6  CAL  HAL2  single    0.970  0.020  1.090
 FD6  CAN  HAN1  single    0.970  0.020  1.090
 FD6  CAN  HAN2  single    0.970  0.020  1.090
 FD6  NAP  HAP   single    0.890  0.020  1.040
 FD6  CAJ  HAJ1  single    0.970  0.020  1.090
 FD6  CAJ  HAJ2  single    0.970  0.020  1.090
 FD6  CAO  HAO1  single    0.970  0.020  1.090
 FD6  CAO  HAO2  single    0.970  0.020  1.090
 FD6  CAI  HAI   single    0.930  0.020  1.080
 FD6  CAE  HAE   single    0.930  0.020  1.080
 FD6  CAH  HAH   single    0.930  0.020  1.080
 FD6  CAF  HAF   single    0.930  0.020  1.080
 FD6  CAG  HAG   single    0.930  0.020  1.080
 FD6  CAD  HAD   single    0.930  0.020  1.080
 FD6  CAC  HAC   single    0.930  0.020  1.080

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
 FD6  CAS   SAQ  CAT    98.87  3.000
 FD6  CLAB  CAR  CAI   118.37  3.000
 FD6  CLAB  CAR  CAE   119.44  3.000
 FD6  CAI   CAR  CAE   122.19  3.000
 FD6  CAO   NAY  CAU   118.61  3.000
 FD6  CAU   NAY  CAV   121.23  3.000
 FD6  CAO   NAY  CAV   118.62  3.000
 FD6  HAE   CAE  CAH   120.82  3.000
 FD6  HAE   CAE  CAR   121.52  3.000
 FD6  CAH   CAE  CAR   117.65  3.000
 FD6  CAM   NAX  CAN   110.72  3.000
 FD6  CAN   NAX  NAP   109.97  3.000
 FD6  CAM   NAX  NAP   113.35  3.000
 FD6  HAH   CAH  CAT   119.42  3.000
 FD6  HAH   CAH  CAE   119.43  3.000
 FD6  CAT   CAH  CAE   121.13  3.000
 FD6  HAP   NAP  CAJ   110.22  3.000
 FD6  HAP   NAP  NAX   110.45  3.000
 FD6  CAJ   NAP  NAX   112.69  3.000
 FD6  CAA   NAW  CAK   111.88  3.000
 FD6  CAA   NAW  CAL   111.85  3.000
 FD6  CAK   NAW  CAL   110.18  3.000
 FD6  CAV   CAT  CAH   121.18  3.000
 FD6  CAH   CAT  SAQ   118.81  3.000
 FD6  CAV   CAT  SAQ   119.69  3.000
 FD6  CAI   CAV  CAT   117.42  3.000
 FD6  CAT   CAV  NAY   120.85  3.000
 FD6  CAI   CAV  NAY   121.72  3.000
 FD6  HAI   CAI  CAV   121.57  3.000
 FD6  HAI   CAI  CAR   118.08  3.000
 FD6  CAV   CAI  CAR   120.35  3.000
 FD6  CAU   CAS  CAF   121.43  3.000
 FD6  CAF   CAS  SAQ   118.64  3.000
 FD6  CAU   CAS  SAQ   119.66  3.000
 FD6  HAF   CAF  CAC   120.21  3.000
 FD6  HAF   CAF  CAS   119.29  3.000
 FD6  CAC   CAF  CAS   120.48  3.000
 FD6  HAC   CAC  CAD   120.98  3.000
 FD6  HAC   CAC  CAF   120.22  3.000
 FD6  CAD   CAC  CAF   118.80  3.000
 FD6  HAD   CAD  CAG   118.78  3.000
 FD6  HAD   CAD  CAC   120.44  3.000
 FD6  CAG   CAD  CAC   120.78  3.000
 FD6  HAG   CAG  CAU   121.08  3.000
 FD6  HAG   CAG  CAD   117.69  3.000
 FD6  CAU   CAG  CAD   121.23  3.000
 FD6  CAG   CAU  CAS   117.20  3.000
 FD6  CAG   CAU  NAY   121.95  3.000
 FD6  CAS   CAU  NAY   120.83  3.000
 FD6  HAO2  CAO  HAO1  105.54  3.000
 FD6  HAO2  CAO  CAJ   109.68  3.000
 FD6  HAO1  CAO  CAJ   109.22  3.000
 FD6  HAO2  CAO  NAY   107.56  3.000
 FD6  HAO1  CAO  NAY   108.25  3.000
 FD6  CAJ   CAO  NAY   116.06  3.000
 FD6  HAJ2  CAJ  HAJ1  105.90  3.000
 FD6  HAJ2  CAJ  CAO   110.51  3.000
 FD6  HAJ1  CAJ  CAO   110.88  3.000
 FD6  HAJ2  CAJ  NAP   113.98  3.000
 FD6  HAJ1  CAJ  NAP   107.83  3.000
 FD6  CAO   CAJ  NAP   107.73  3.000
 FD6  HAN2  CAN  HAN1  107.54  3.000
 FD6  HAN2  CAN  CAL   109.13  3.000
 FD6  HAN1  CAN  CAL   109.57  3.000
 FD6  HAN2  CAN  NAX   111.71  3.000
 FD6  HAN1  CAN  NAX   108.77  3.000
 FD6  CAL   CAN  NAX   110.07  3.000
 FD6  HAL2  CAL  HAL1  106.89  3.000
 FD6  HAL2  CAL  CAN   109.23  3.000
 FD6  HAL1  CAL  CAN   108.98  3.000
 FD6  HAL2  CAL  NAW   111.69  3.000
 FD6  HAL1  CAL  NAW   109.20  3.000
 FD6  CAN   CAL  NAW   110.75  3.000
 FD6  HAK2  CAK  HAK1  107.00  3.000
 FD6  HAK2  CAK  CAM   109.01  3.000
 FD6  HAK1  CAK  CAM   109.09  3.000
 FD6  HAK2  CAK  NAW   109.27  3.000
 FD6  HAK1  CAK  NAW   111.76  3.000
 FD6  CAM   CAK  NAW   110.61  3.000
 FD6  HAM2  CAM  HAM1  107.42  3.000
 FD6  HAM2  CAM  CAK   108.84  3.000
 FD6  HAM1  CAM  CAK   109.42  3.000
 FD6  HAM2  CAM  NAX   109.55  3.000
 FD6  HAM1  CAM  NAX   111.21  3.000
 FD6  CAK   CAM  NAX   110.33  3.000
 FD6  HAA3  CAA  HAA2  107.67  3.000
 FD6  HAA3  CAA  HAA1  107.66  3.000
 FD6  HAA2  CAA  HAA1  107.89  3.000
 FD6  HAA3  CAA  NAW   113.32  3.000
 FD6  HAA2  CAA  NAW   110.08  3.000
 FD6  HAA1  CAA  NAW   110.03  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
 FD6  CONST_01  CAT   CAV  CAI  CAR     0.00   0.0  0
 FD6  CONST_02  CAT   CAH  CAE  CAR     0.00   0.0  0
 FD6  CONST_03  CAV   CAI  CAR  CAE     0.00   0.0  0
 FD6  CONST_04  CAV   CAT  CAH  CAE     0.00   0.0  0
 FD6  CONST_05  CAI   CAR  CAE  CAH     0.00   0.0  0
 FD6  CONST_06  CAI   CAV  CAT  CAH     0.00   0.0  0
 FD6  CONST_07  CAD   CAG  CAU  CAS     0.00   0.0  0
 FD6  CONST_08  CAD   CAC  CAF  CAS     0.00   0.0  0
 FD6  CONST_09  CAG   CAU  CAS  CAF     0.00   0.0  0
 FD6  CONST_10  CAG   CAD  CAC  CAF     0.00   0.0  0
 FD6  CONST_11  CAU   CAG  CAD  CAC     0.00   0.0  0
 FD6  CONST_12  CAU   CAS  CAF  CAC     0.00   0.0  0
 FD6  CONST_13  CLAB  CAR  CAE  CAH   180.00   0.0  0
 FD6  CONST_14  CLAB  CAR  CAI  CAV   180.00   0.0  0
 FD6  CONST_15  HAH   CAH  CAT  SAQ     0.00   0.0  0
 FD6  CONST_16  HAF   CAF  CAS  SAQ     0.00   0.0  0
 FD6  CONST_17  HAI   CAI  CAV  NAY     0.00   0.0  0
 FD6  CONST_18  HAG   CAG  CAU  NAY     0.00   0.0  0
 FD6  CONST_19  HAE   CAE  CAH  CAT   180.00   0.0  0
 FD6  CONST_20  HAC   CAC  CAF  CAS   180.00   0.0  0
 FD6  CONST_21  HAD   CAD  CAC  CAF   180.00   0.0  0
 FD6  Var_01    NAW   CAK  CAM  NAX    57.32  30.0  1
 FD6  Var_02    NAW   CAL  CAN  NAX   -57.75  30.0  1
 FD6  Var_03    CAU   NAY  CAV  CAT    29.88  30.0  1
 FD6  Var_04    CAU   CAS  SAQ  CAT    35.56  30.0  1
 FD6  Var_05    CAS   CAU  NAY  CAV   -30.33  30.0  1
 FD6  Var_06    CAK   NAW  CAL  CAN    57.96  30.0  1
 FD6  Var_07    CAK   CAM  NAX  CAN   -57.24  30.0  1
 FD6  Var_08    CAM   CAK  NAW  CAL   -57.65  30.0  1
 FD6  Var_09    CAM   NAX  CAN  CAL    57.31  30.0  1
 FD6  Var_10    CAJ   CAO  NAY  CAV   -83.00  30.0  1
 FD6  Var_11    HAA1  CAA  NAW  CAL    58.49  30.0  3
 FD6  Var_12    NAP   CAJ  CAO  NAY  -178.08  30.0  2
 FD6  Var_13    CAO   CAJ  NAP  NAX  -173.95  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
 FD6  plan-1  SAQ   0.020
 FD6  plan-1  CAR   0.020
 FD6  plan-1  NAY   0.020
 FD6  plan-1  CAE   0.020
 FD6  plan-1  CAH   0.020
 FD6  plan-1  CAT   0.020
 FD6  plan-1  CAV   0.020
 FD6  plan-1  CAI   0.020
 FD6  plan-1  CLAB  0.020
 FD6  plan-1  HAI   0.020
 FD6  plan-1  HAE   0.020
 FD6  plan-1  HAH   0.020
 FD6  plan-2  SAQ   0.020
 FD6  plan-2  NAY   0.020
 FD6  plan-2  CAS   0.020
 FD6  plan-2  CAF   0.020
 FD6  plan-2  CAC   0.020
 FD6  plan-2  CAD   0.020
 FD6  plan-2  CAG   0.020
 FD6  plan-2  CAU   0.020
 FD6  plan-2  HAF   0.020
 FD6  plan-2  HAG   0.020
 FD6  plan-2  HAD   0.020
 FD6  plan-2  HAC   0.020

