# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:40:29 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 10-{2-[(2S)-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
 LZU  LZU  10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine  ligand  51  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LZU
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
 LZU  CAA  C  CH3   0  -0.534   3.5614   1.1347   2.1051
 LZU  CAB  C  CH3   0  -0.795  -2.2739  -5.5333   1.1309
 LZU  CAC  C  CR16  0  -0.256  -0.5257   4.0929   0.2669
 LZU  CAD  C  CR16  0  -0.269  -1.8689   4.4284   0.2952
 LZU  CAE  C  CH2   0  -0.439   5.0293   0.3294  -1.8349
 LZU  CAF  C  CH2   0  -0.433   5.9587   0.2694  -0.6340
 LZU  CAG  C  CH2   0  -0.434   3.6408  -0.1443  -1.4350
 LZU  CAH  C  CR16  0  -0.325  -0.1225   2.7994  -0.0370
 LZU  CAI  C  CR16  0  -0.273  -2.8102   3.4555  -0.0103
 LZU  CAJ  C  CR16  0  -0.285  -3.1451  -2.7495   0.3431
 LZU  CAK  C  CR16  0  -0.254  -3.6865  -1.5107   0.0261
 LZU  CAL  C  CH2   0  -0.500   1.7007   0.1130   0.1364
 LZU  CAM  C  CH2   0  -0.281   5.3473   1.0164   0.5379
 LZU  CAN  C  CH2   0  -0.382   0.7189   0.2620  -1.0395
 LZU  CAO  C  CR16  0  -0.336  -0.9466  -1.8212  -0.0065
 LZU  CAP  C  CH1   0  -0.045   3.0978   0.6197  -0.2260
 LZU  CAQ  C  CR6   0  -0.108  -1.7662  -2.9063   0.3130
 LZU  CAR  C  CR66  0   0.416  -1.0555   1.8093  -0.3558
 LZU  CAS  C  CR66  0   0.443  -1.4829  -0.5818  -0.3429
 LZU  CAT  C  CR66  0  -0.208  -2.4082   2.1742  -0.3563
 LZU  CAU  C  CR66  0  -0.226  -2.8790  -0.4491  -0.3388
 LZU  NAV  N  NT    0  -0.417   4.0316   0.5013   0.8900
 LZU  NAW  N  NR6   0  -0.624  -0.6724   0.5029  -0.6855
 LZU  SAY  S  S2    0   0.119  -3.6043   1.0298  -0.9515
 LZU  H1   H  HCH3  0   0.237   2.7018   0.6128   2.5231
 LZU  H2   H  HCH3  0   0.237   4.3492   1.0970   2.8577
 LZU  H3   H  HCH3  0   0.191   3.2841   2.1923   1.9698
 LZU  H4   H  HCH3  0   0.276  -2.8150  -5.1750   2.0050
 LZU  H5   H  HCH3  0   0.275  -2.9646  -5.6985   0.3061
 LZU  H6   H  HCH3  0   0.296  -1.7989  -6.4804   1.3789
 LZU  H7   H  HCR6  0   0.261   0.2280   4.8350   0.4954
 LZU  H8   H  HCR6  0   0.259  -2.1852   5.4315   0.5463
 LZU  H9   H  HCH2  0   0.212   4.9705   1.3607  -2.1994
 LZU  H10  H  HCH2  0   0.232   5.4143  -0.2731  -2.6606
 LZU  H11  H  HCH2  0   0.214   6.1318  -0.7723  -0.3479
 LZU  H12  H  HCH2  0   0.230   6.9335   0.7023  -0.8693
 LZU  H13  H  HCH2  0   0.243   2.9565  -0.0372  -2.2794
 LZU  H14  H  HCH2  0   0.216   3.6698  -1.2102  -1.1841
 LZU  H15  H  HCR6  0   0.275   0.9362   2.5849  -0.0291
 LZU  H16  H  HCR6  0   0.267  -3.8659   3.6962  -0.0037
 LZU  H17  H  HCR6  0   0.267  -3.8071  -3.5644   0.5977
 LZU  H18  H  HCR6  0   0.270  -4.7617  -1.3823   0.0375
 LZU  H19  H  HCH2  0   0.260   1.3022   0.6568   0.9935
 LZU  H20  H  HCH2  0   0.251   1.7812  -0.9298   0.4541
 LZU  H21  H  HCH2  0   0.233   5.9957   0.9228   1.4121
 LZU  H22  H  HCH2  0   0.183   5.3030   2.0942   0.2955
 LZU  H23  H  HCH2  0   0.274   1.0262   1.0957  -1.6756
 LZU  H24  H  HCH2  0   0.282   0.7438  -0.6208  -1.6794
 LZU  H25  H  HCR6  0   0.275   0.1248  -1.9627   0.0144
 LZU  H26  H  HCH1  0   0.185   2.9961   1.6871  -0.5169
 LZU  SAX  S  S2    0   0.045  -0.9378  -4.4168   0.6726

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
 LZU  CAD  CAC  aromatic  1.385  0.020  1.385
 LZU  CAD  CAI  aromatic  1.388  0.020  1.388
 LZU  CAC  CAH  aromatic  1.389  0.020  1.389
 LZU  CAI  CAT  aromatic  1.387  0.020  1.387
 LZU  CAH  CAR  aromatic  1.397  0.020  1.397
 LZU  CAT  CAR  aromatic  1.401  0.020  1.401
 LZU  CAT  SAY  single    1.759  0.020  1.759
 LZU  CAR  NAW  single    1.401  0.020  1.401
 LZU  NAW  CAN  single    1.456  0.020  1.456
 LZU  NAW  CAS  single    1.397  0.020  1.397
 LZU  SAY  CAU  single    1.757  0.020  1.757
 LZU  CAN  CAL  single    1.539  0.020  1.539
 LZU  CAS  CAU  aromatic  1.402  0.020  1.402
 LZU  CAS  CAO  aromatic  1.392  0.020  1.392
 LZU  CAU  CAK  aromatic  1.383  0.020  1.383
 LZU  CAK  CAJ  aromatic  1.389  0.020  1.389
 LZU  CAO  CAQ  aromatic  1.397  0.020  1.397
 LZU  CAQ  CAJ  aromatic  1.388  0.020  1.388
 LZU  CAQ  SAX  single    1.760  0.020  1.760
 LZU  SAX  CAB  single    1.800  0.020  1.800
 LZU  CAL  CAP  single    1.530  0.020  1.530
 LZU  CAG  CAP  single    1.530  0.020  1.530
 LZU  CAG  CAE  single    1.521  0.020  1.521
 LZU  CAP  NAV  single    1.460  0.020  1.460
 LZU  CAE  CAF  single    1.520  0.020  1.520
 LZU  NAV  CAM  single    1.456  0.020  1.456
 LZU  NAV  CAA  single    1.449  0.020  1.449
 LZU  CAF  CAM  single    1.518  0.020  1.518
 LZU  CAA  H1   single    0.970  0.020  1.090
 LZU  CAA  H2   single    0.970  0.020  1.090
 LZU  CAA  H3   single    0.970  0.020  1.090
 LZU  CAB  H4   single    0.970  0.020  1.090
 LZU  CAB  H5   single    0.970  0.020  1.090
 LZU  CAB  H6   single    0.970  0.020  1.090
 LZU  CAC  H7   single    0.930  0.020  1.080
 LZU  CAD  H8   single    0.930  0.020  1.080
 LZU  CAE  H9   single    0.970  0.020  1.090
 LZU  CAE  H10  single    0.970  0.020  1.090
 LZU  CAF  H11  single    0.970  0.020  1.090
 LZU  CAF  H12  single    0.970  0.020  1.090
 LZU  CAG  H13  single    0.970  0.020  1.090
 LZU  CAG  H14  single    0.970  0.020  1.090
 LZU  CAH  H15  single    0.930  0.020  1.080
 LZU  CAI  H16  single    0.930  0.020  1.080
 LZU  CAJ  H17  single    0.930  0.020  1.080
 LZU  CAK  H18  single    0.930  0.020  1.080
 LZU  CAL  H19  single    0.970  0.020  1.090
 LZU  CAL  H20  single    0.970  0.020  1.090
 LZU  CAM  H21  single    0.970  0.020  1.090
 LZU  CAM  H22  single    0.970  0.020  1.090
 LZU  CAN  H23  single    0.970  0.020  1.090
 LZU  CAN  H24  single    0.970  0.020  1.090
 LZU  CAO  H25  single    0.930  0.020  1.080
 LZU  CAP  H26  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
 LZU  H3   CAA  H2   107.44  3.000
 LZU  H3   CAA  H1   107.96  3.000
 LZU  H2   CAA  H1   106.79  3.000
 LZU  H3   CAA  NAV  113.48  3.000
 LZU  H2   CAA  NAV  109.23  3.000
 LZU  H1   CAA  NAV  111.63  3.000
 LZU  H6   CAB  H5   108.51  3.000
 LZU  H6   CAB  H4   108.68  3.000
 LZU  H5   CAB  H4   110.07  3.000
 LZU  H6   CAB  SAX  105.89  3.000
 LZU  H5   CAB  SAX  111.85  3.000
 LZU  H4   CAB  SAX  111.66  3.000
 LZU  H7   CAC  CAH  118.87  3.000
 LZU  H7   CAC  CAD  120.34  3.000
 LZU  CAH  CAC  CAD  120.78  3.000
 LZU  H8   CAD  CAI  120.20  3.000
 LZU  H8   CAD  CAC  120.88  3.000
 LZU  CAI  CAD  CAC  118.92  3.000
 LZU  H10  CAE  H9   106.66  3.000
 LZU  H10  CAE  CAG  110.41  3.000
 LZU  H9   CAE  CAG  109.38  3.000
 LZU  H10  CAE  CAF  111.10  3.000
 LZU  H9   CAE  CAF  109.45  3.000
 LZU  CAG  CAE  CAF  109.77  3.000
 LZU  H12  CAF  H11  107.00  3.000
 LZU  H12  CAF  CAM  109.31  3.000
 LZU  H11  CAF  CAM  109.29  3.000
 LZU  H12  CAF  CAE  111.10  3.000
 LZU  H11  CAF  CAE  109.94  3.000
 LZU  CAM  CAF  CAE  110.14  3.000
 LZU  H14  CAG  H13  106.80  3.000
 LZU  H14  CAG  CAP  108.32  3.000
 LZU  H13  CAG  CAP  109.86  3.000
 LZU  H14  CAG  CAE  109.83  3.000
 LZU  H13  CAG  CAE  109.77  3.000
 LZU  CAP  CAG  CAE  112.11  3.000
 LZU  H15  CAH  CAR  121.03  3.000
 LZU  H15  CAH  CAC  117.90  3.000
 LZU  CAR  CAH  CAC  121.07  3.000
 LZU  H16  CAI  CAT  119.31  3.000
 LZU  H16  CAI  CAD  120.27  3.000
 LZU  CAT  CAI  CAD  120.41  3.000
 LZU  H17  CAJ  CAQ  121.91  3.000
 LZU  H17  CAJ  CAK  119.20  3.000
 LZU  CAQ  CAJ  CAK  118.89  3.000
 LZU  H18  CAK  CAU  119.44  3.000
 LZU  H18  CAK  CAJ  119.38  3.000
 LZU  CAU  CAK  CAJ  121.16  3.000
 LZU  H20  CAL  H19  105.91  3.000
 LZU  H20  CAL  CAP  108.52  3.000
 LZU  H19  CAL  CAP  110.78  3.000
 LZU  H20  CAL  CAN  111.19  3.000
 LZU  H19  CAL  CAN  108.61  3.000
 LZU  CAP  CAL  CAN  111.69  3.000
 LZU  H22  CAM  H21  106.43  3.000
 LZU  H22  CAM  NAV  111.20  3.000
 LZU  H21  CAM  NAV  108.21  3.000
 LZU  H22  CAM  CAF  109.06  3.000
 LZU  H21  CAM  CAF  109.66  3.000
 LZU  NAV  CAM  CAF  112.11  3.000
 LZU  H24  CAN  H23  105.64  3.000
 LZU  H24  CAN  NAW  107.36  3.000
 LZU  H23  CAN  NAW  106.51  3.000
 LZU  H24  CAN  CAL  110.81  3.000
 LZU  H23  CAN  CAL  109.83  3.000
 LZU  NAW  CAN  CAL  116.10  3.000
 LZU  H25  CAO  CAS  120.21  3.000
 LZU  H25  CAO  CAQ  118.39  3.000
 LZU  CAS  CAO  CAQ  121.40  3.000
 LZU  H26  CAP  NAV  109.68  3.000
 LZU  H26  CAP  CAL  107.26  3.000
 LZU  NAV  CAP  CAL  112.10  3.000
 LZU  H26  CAP  CAG  107.78  3.000
 LZU  NAV  CAP  CAG  109.67  3.000
 LZU  CAL  CAP  CAG  110.24  3.000
 LZU  SAX  CAQ  CAO  115.93  3.000
 LZU  SAX  CAQ  CAJ  124.07  3.000
 LZU  CAO  CAQ  CAJ  120.00  3.000
 LZU  NAW  CAR  CAT  120.46  3.000
 LZU  NAW  CAR  CAH  122.13  3.000
 LZU  CAT  CAR  CAH  117.40  3.000
 LZU  NAW  CAS  CAU  120.33  3.000
 LZU  CAU  CAS  CAO  117.85  3.000
 LZU  NAW  CAS  CAO  121.82  3.000
 LZU  SAY  CAT  CAR  119.15  3.000
 LZU  SAY  CAT  CAI  119.24  3.000
 LZU  CAR  CAT  CAI  121.36  3.000
 LZU  SAY  CAU  CAS  119.31  3.000
 LZU  CAS  CAU  CAK  120.63  3.000
 LZU  SAY  CAU  CAK  119.80  3.000
 LZU  CAP  NAV  CAM  111.37  3.000
 LZU  CAM  NAV  CAA  109.96  3.000
 LZU  CAP  NAV  CAA  113.45  3.000
 LZU  CAS  NAW  CAR  120.52  3.000
 LZU  CAS  NAW  CAN  119.06  3.000
 LZU  CAR  NAW  CAN  118.23  3.000
 LZU  CAU  SAY  CAT   98.56  3.000
 LZU  CAQ  SAX  CAB  103.59  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
 LZU  CONST_01  CAT  CAI  CAD  CAC     0.00   0.0  0
 LZU  CONST_02  CAT  CAR  CAH  CAC     0.00   0.0  0
 LZU  CONST_03  CAR  CAH  CAC  CAD     0.00   0.0  0
 LZU  CONST_04  CAR  CAT  CAI  CAD     0.00   0.0  0
 LZU  CONST_05  CAI  CAD  CAC  CAH     0.00   0.0  0
 LZU  CONST_06  CAI  CAT  CAR  CAH     0.00   0.0  0
 LZU  CONST_07  CAS  CAU  CAK  CAJ     0.00   0.0  0
 LZU  CONST_08  CAS  CAO  CAQ  CAJ     0.00   0.0  0
 LZU  CONST_09  CAO  CAS  CAU  CAK     0.00   0.0  0
 LZU  CONST_10  CAO  CAQ  CAJ  CAK     0.00   0.0  0
 LZU  CONST_11  CAU  CAS  CAO  CAQ     0.00   0.0  0
 LZU  CONST_12  CAU  CAK  CAJ  CAQ     0.00   0.0  0
 LZU  CONST_13  SAX  CAQ  CAJ  CAK   180.00   0.0  0
 LZU  CONST_14  SAX  CAQ  CAO  CAS   180.00   0.0  0
 LZU  CONST_15  H16  CAI  CAD  CAC   180.00   0.0  0
 LZU  CONST_16  H15  CAH  CAC  CAD   180.00   0.0  0
 LZU  CONST_17  H8   CAD  CAC  CAH   180.00   0.0  0
 LZU  CONST_18  H7   CAC  CAD  CAI   180.00   0.0  0
 LZU  CONST_19  H25  CAO  CAQ  CAJ   180.00   0.0  0
 LZU  CONST_20  H17  CAJ  CAQ  CAO   180.00   0.0  0
 LZU  CONST_21  H18  CAK  CAJ  CAQ   180.00   0.0  0
 LZU  Var_01    NAV  CAM  CAF  CAE    56.74  30.0  1
 LZU  Var_02    CAP  CAG  CAE  CAF    53.79  30.0  1
 LZU  Var_03    CAP  NAV  CAM  CAF   -60.13  30.0  1
 LZU  Var_04    CAM  CAF  CAE  CAG   -52.83  30.0  1
 LZU  Var_05    CAS  NAW  CAR  CAH   146.98  30.0  1
 LZU  Var_06    CAR  NAW  CAS  CAO  -146.63  30.0  1
 LZU  Var_07    CAO  CAQ  SAX  CAB   176.57  30.0  1
 LZU  Var_08    NAW  CAN  CAL  CAP  -148.72  30.0  1
 LZU  Var_09    H1   CAA  NAV  CAM  -166.53  30.0  3
 LZU  Var_10    H4   CAB  SAX  CAQ   -60.92  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
 LZU  chir_01  CAP  CAL  CAG  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
 LZU  plan-1  CAC  0.020
 LZU  plan-1  CAD  0.020
 LZU  plan-1  CAH  0.020
 LZU  plan-1  CAI  0.020
 LZU  plan-1  CAR  0.020
 LZU  plan-1  CAT  0.020
 LZU  plan-1  NAW  0.020
 LZU  plan-1  SAY  0.020
 LZU  plan-1  H7   0.020
 LZU  plan-1  H8   0.020
 LZU  plan-1  H15  0.020
 LZU  plan-1  H16  0.020
 LZU  plan-2  CAJ  0.020
 LZU  plan-2  CAK  0.020
 LZU  plan-2  CAO  0.020
 LZU  plan-2  CAQ  0.020
 LZU  plan-2  CAS  0.020
 LZU  plan-2  CAU  0.020
 LZU  plan-2  NAW  0.020
 LZU  plan-2  SAY  0.020
 LZU  plan-2  H17  0.020
 LZU  plan-2  H18  0.020
 LZU  plan-2  H25  0.020
 LZU  plan-2  SAX  0.020

