# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:47:09 2021
#   Inital geometry file: a 141 line input string
#   Ligand name: 2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2Sc3ccc(Cl)cc3N(CCCN4CCN(CCO)CC4)c2cc1OC
#
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
 LJT  LJT  2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol  ligand  61  31  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LJT
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
 LJT  CAA  C   CH3   0  -0.440  49.3733  34.7534  51.4873
 LJT  CAB  C   CH3   0  -0.441  49.2382  38.6966  55.1745
 LJT  CAE  C   CR16  0  -0.234  56.6088  34.0874  56.2731
 LJT  CAF  C   CR16  0  -0.284  55.9790  34.0461  55.0367
 LJT  CAG  C   CR16  0  -0.401  51.7723  35.4407  52.7709
 LJT  CAH  C   CR16  0  -0.277  55.5460  36.2219  56.7081
 LJT  CAI  C   CR16  0  -0.459  51.7061  37.4731  54.6574
 LJT  CAJ  C   CH2   0  -0.155  57.1309  43.3263  48.3582
 LJT  CAK  C   CH2   0  -0.478  54.1289  39.6351  54.4479
 LJT  CAM  C   CH2   0  -0.244  55.1401  39.4381  53.3264
 LJT  CAN  C   CH2   0  -0.294  55.5962  41.0453  49.9739
 LJT  CAO  C   CH2   0  -0.285  55.3277  42.7595  51.5854
 LJT  CAP  C   CH2   0  -0.285  55.7514  40.0263  51.0861
 LJT  CAQ  C   CH2   0  -0.295  55.4856  41.7426  52.6989
 LJT  CAR  C   CH2   0  -0.345  54.2630  38.5699  55.5298
 LJT  CAV  C   CR6   0  -0.042  56.3816  35.1828  57.0878
 LJT  CAW  C   CR6   0   0.300  50.5712  36.0687  53.0454
 LJT  CAX  C   CR6   0   0.335  50.5425  37.1018  54.0051
 LJT  CAY  C   CR66  0  -0.206  55.1743  35.0933  54.6195
 LJT  CAZ  C   CR66  0  -0.235  52.9438  35.8548  53.4026
 LJT  CBA  C   CR66  0   0.414  54.9449  36.1977  55.4502
 LJT  CBB  C   CR66  0   0.430  52.9270  36.8647  54.3486
 LJT  NBC  N   NT    0  -0.423  56.0618  42.3527  50.4017
 LJT  NBD  N   NT    0  -0.423  55.0304  40.4320  52.2771
 LJT  NBE  N   NR6   0  -0.624  54.1193  37.2237  54.9990
 LJT  OAC  O   OH1   0  -0.668  56.9977  42.2413  47.4639
 LJT  OAS  O   O2    0  -0.464  49.3921  35.7708  52.4672
 LJT  OAT  O   O2    0  -0.463  49.3368  37.6528  54.2266
 LJT  SAU  S   S2    0   0.125  54.4977  35.1281  52.9920
 LJT  H1   H   HCH3  0   0.262  48.3473  34.6817  51.1349
 LJT  H2   H   HCH3  0   0.228  50.0203  34.9915  50.6387
 LJT  H3   H   HCH3  0   0.228  49.6724  33.7845  51.8968
 LJT  H4   H   HCH3  0   0.264  48.1930  38.9941  55.1975
 LJT  H5   H   HCH3  0   0.230  49.5331  38.3706  56.1754
 LJT  H6   H   HCH3  0   0.229  49.8433  39.5624  54.8923
 LJT  H7   H   HCR6  0   0.280  57.2567  33.2812  56.5868
 LJT  H8   H   HCR6  0   0.278  56.1373  33.1974  54.3839
 LJT  H9   H   HCR6  0   0.293  51.8277  34.6326  52.0542
 LJT  H10  H   HCR6  0   0.294  55.3666  37.0401  57.3916
 LJT  H11  H   HCR6  0   0.295  51.6748  38.2415  55.4165
 LJT  H12  H   HCH2  0   0.193  58.0778  43.2816  48.9104
 LJT  H13  H   HCH2  0   0.251  54.2720  40.5989  54.9411
 LJT  H14  H   HCH2  0   0.238  53.1214  39.6527  54.0256
 LJT  H15  H   HCH2  0   0.235  56.0531  44.3399  49.8429
 LJT  H16  H   HCH2  0   0.198  55.0273  43.3454  48.8268
 LJT  H17  H   HCH2  0   0.233  54.9725  38.4554  52.8782
 LJT  H18  H   HCH2  0   0.186  56.1588  39.4098  53.7544
 LJT  H19  H   HCH2  0   0.183  54.5376  41.0812  49.6601
 LJT  H20  H   HCH2  0   0.247  56.1725  40.7125  49.1130
 LJT  H21  H   HCH2  0   0.234  55.7124  43.7202  51.9356
 LJT  H22  H   HCH2  0   0.188  54.2528  42.8985  51.3752
 LJT  H23  H   HCH2  0   0.232  55.3582  39.0673  50.7393
 LJT  H24  H   HCH2  0   0.186  56.8265  39.8786  51.2901
 LJT  H25  H   HCH2  0   0.187  56.5420  41.7172  53.0206
 LJT  H26  H   HCH2  0   0.239  54.9012  42.0811  53.5563
 LJT  H27  H   HCH2  0   0.267  55.2634  38.6473  55.9549
 LJT  H28  H   HCH2  0   0.254  53.5654  38.7650  56.3515
 LJT  H31  H   HCH2  0   0.197  57.1216  44.2811  47.8156
 LJT  H29  H   HOH1  0   0.454  57.7833  42.2142  46.9104
 LJT  CL   CL  CL    0  -0.126  57.1365  35.2528  58.6471
 LJT  CAL  C   CH2   0  -0.297  55.9937  43.3611  49.3598

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
 LJT  OAC  CAJ  single    1.412  0.020  1.412
 LJT  CAJ  CAL  single    1.516  0.020  1.516
 LJT  CAL  NBC  single    1.452  0.020  1.452
 LJT  CAN  NBC  single    1.452  0.020  1.452
 LJT  CAN  CAP  single    1.516  0.020  1.516
 LJT  NBC  CAO  single    1.451  0.020  1.451
 LJT  CAP  NBD  single    1.450  0.020  1.450
 LJT  CAO  CAQ  single    1.516  0.020  1.516
 LJT  NBD  CAQ  single    1.450  0.020  1.450
 LJT  NBD  CAM  single    1.449  0.020  1.449
 LJT  SAU  CAZ  single    1.764  0.020  1.764
 LJT  SAU  CAY  single    1.763  0.020  1.763
 LJT  CAG  CAZ  aromatic  1.394  0.020  1.394
 LJT  CAG  CAW  aromatic  1.383  0.020  1.383
 LJT  OAS  CAA  single    1.413  0.020  1.413
 LJT  OAS  CAW  single    1.347  0.020  1.347
 LJT  CAZ  CBB  aromatic  1.384  0.020  1.384
 LJT  CAM  CAK  single    1.523  0.020  1.523
 LJT  CAW  CAX  aromatic  1.410  0.020  1.410
 LJT  CBB  NBE  single    1.405  0.020  1.405
 LJT  CBB  CAI  aromatic  1.399  0.020  1.399
 LJT  CAY  CAF  aromatic  1.385  0.020  1.385
 LJT  CAY  CBA  aromatic  1.401  0.020  1.401
 LJT  CAK  CAR  single    1.524  0.020  1.524
 LJT  CAX  CAI  aromatic  1.385  0.020  1.385
 LJT  CAX  OAT  single    1.344  0.020  1.344
 LJT  CAF  CAE  aromatic  1.388  0.020  1.388
 LJT  NBE  CBA  single    1.392  0.020  1.392
 LJT  NBE  CAR  single    1.454  0.020  1.454
 LJT  OAT  CAB  single    1.413  0.020  1.413
 LJT  CBA  CAH  aromatic  1.394  0.020  1.394
 LJT  CAE  CAV  aromatic  1.384  0.020  1.384
 LJT  CAH  CAV  aromatic  1.386  0.020  1.386
 LJT  CAV  CL   single    1.734  0.020  1.734
 LJT  CAA  H1   single    0.970  0.020  1.090
 LJT  CAA  H2   single    0.970  0.020  1.090
 LJT  CAA  H3   single    0.970  0.020  1.090
 LJT  CAB  H4   single    0.970  0.020  1.090
 LJT  CAB  H5   single    0.970  0.020  1.090
 LJT  CAB  H6   single    0.970  0.020  1.090
 LJT  CAE  H7   single    0.930  0.020  1.080
 LJT  CAF  H8   single    0.930  0.020  1.080
 LJT  CAG  H9   single    0.930  0.020  1.080
 LJT  CAH  H10  single    0.930  0.020  1.080
 LJT  CAI  H11  single    0.930  0.020  1.080
 LJT  CAJ  H12  single    0.970  0.020  1.090
 LJT  CAK  H13  single    0.970  0.020  1.090
 LJT  CAK  H14  single    0.970  0.020  1.090
 LJT  CAL  H15  single    0.970  0.020  1.090
 LJT  CAL  H16  single    0.970  0.020  1.090
 LJT  CAM  H17  single    0.970  0.020  1.090
 LJT  CAM  H18  single    0.970  0.020  1.090
 LJT  CAN  H19  single    0.970  0.020  1.090
 LJT  CAN  H20  single    0.970  0.020  1.090
 LJT  CAO  H21  single    0.970  0.020  1.090
 LJT  CAO  H22  single    0.970  0.020  1.090
 LJT  CAP  H23  single    0.970  0.020  1.090
 LJT  CAP  H24  single    0.970  0.020  1.090
 LJT  CAQ  H25  single    0.970  0.020  1.090
 LJT  CAQ  H26  single    0.970  0.020  1.090
 LJT  CAR  H27  single    0.970  0.020  1.090
 LJT  CAR  H28  single    0.970  0.020  1.090
 LJT  CAJ  H31  single    0.970  0.020  1.090
 LJT  OAC  H29  single    0.850  0.020  0.980

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
 LJT  H3   CAA  H2   108.76  3.000
 LJT  H3   CAA  H1   108.73  3.000
 LJT  H2   CAA  H1   108.74  3.000
 LJT  H3   CAA  OAS  112.01  3.000
 LJT  H2   CAA  OAS  111.94  3.000
 LJT  H1   CAA  OAS  106.55  3.000
 LJT  H6   CAB  H5   108.86  3.000
 LJT  H6   CAB  H4   108.71  3.000
 LJT  H5   CAB  H4   108.76  3.000
 LJT  H6   CAB  OAT  111.91  3.000
 LJT  H5   CAB  OAT  112.02  3.000
 LJT  H4   CAB  OAT  106.46  3.000
 LJT  H7   CAE  CAV  121.20  3.000
 LJT  H7   CAE  CAF  120.55  3.000
 LJT  CAV  CAE  CAF  118.25  3.000
 LJT  H8   CAF  CAY  119.75  3.000
 LJT  H8   CAF  CAE  119.61  3.000
 LJT  CAY  CAF  CAE  120.63  3.000
 LJT  H9   CAG  CAZ  118.63  3.000
 LJT  H9   CAG  CAW  121.02  3.000
 LJT  CAZ  CAG  CAW  120.34  3.000
 LJT  H10  CAH  CBA  120.79  3.000
 LJT  H10  CAH  CAV  119.61  3.000
 LJT  CBA  CAH  CAV  119.60  3.000
 LJT  H11  CAI  CBB  119.32  3.000
 LJT  H11  CAI  CAX  119.82  3.000
 LJT  CBB  CAI  CAX  120.86  3.000
 LJT  H31  CAJ  H12  106.94  3.000
 LJT  H31  CAJ  OAC  110.75  3.000
 LJT  H12  CAJ  OAC  111.64  3.000
 LJT  H31  CAJ  CAL  107.47  3.000
 LJT  H12  CAJ  CAL  108.42  3.000
 LJT  OAC  CAJ  CAL  111.43  3.000
 LJT  H14  CAK  H13  106.33  3.000
 LJT  H14  CAK  CAR  111.51  3.000
 LJT  H13  CAK  CAR  106.54  3.000
 LJT  H14  CAK  CAM  109.26  3.000
 LJT  H13  CAK  CAM  111.08  3.000
 LJT  CAR  CAK  CAM  111.96  3.000
 LJT  H18  CAM  H17  106.09  3.000
 LJT  H18  CAM  NBD  111.57  3.000
 LJT  H17  CAM  NBD  107.94  3.000
 LJT  H18  CAM  CAK  109.28  3.000
 LJT  H17  CAM  CAK  108.46  3.000
 LJT  NBD  CAM  CAK  113.21  3.000
 LJT  H20  CAN  H19  107.02  3.000
 LJT  H20  CAN  NBC  109.79  3.000
 LJT  H19  CAN  NBC  111.20  3.000
 LJT  H20  CAN  CAP  108.70  3.000
 LJT  H19  CAN  CAP  109.16  3.000
 LJT  NBC  CAN  CAP  110.86  3.000
 LJT  H22  CAO  H21  107.05  3.000
 LJT  H22  CAO  NBC  111.87  3.000
 LJT  H21  CAO  NBC  109.26  3.000
 LJT  H22  CAO  CAQ  109.01  3.000
 LJT  H21  CAO  CAQ  108.52  3.000
 LJT  NBC  CAO  CAQ  111.00  3.000
 LJT  H24  CAP  H23  106.95  3.000
 LJT  H24  CAP  NBD  111.70  3.000
 LJT  H23  CAP  NBD  109.10  3.000
 LJT  H24  CAP  CAN  108.97  3.000
 LJT  H23  CAP  CAN  108.67  3.000
 LJT  NBD  CAP  CAN  111.31  3.000
 LJT  H26  CAQ  H25  106.88  3.000
 LJT  H26  CAQ  NBD  109.92  3.000
 LJT  H25  CAQ  NBD  111.36  3.000
 LJT  H26  CAQ  CAO  108.25  3.000
 LJT  H25  CAQ  CAO  109.20  3.000
 LJT  NBD  CAQ  CAO  111.09  3.000
 LJT  H28  CAR  H27  106.22  3.000
 LJT  H28  CAR  NBE  112.07  3.000
 LJT  H27  CAR  NBE  107.39  3.000
 LJT  H28  CAR  CAK  110.61  3.000
 LJT  H27  CAR  CAK  107.94  3.000
 LJT  NBE  CAR  CAK  112.28  3.000
 LJT  CL   CAV  CAH  118.59  3.000
 LJT  CL   CAV  CAE  119.33  3.000
 LJT  CAH  CAV  CAE  122.07  3.000
 LJT  OAS  CAW  CAX  115.87  3.000
 LJT  CAX  CAW  CAG  119.04  3.000
 LJT  OAS  CAW  CAG  125.09  3.000
 LJT  OAT  CAX  CAW  115.51  3.000
 LJT  OAT  CAX  CAI  124.49  3.000
 LJT  CAW  CAX  CAI  119.99  3.000
 LJT  SAU  CAY  CBA  117.98  3.000
 LJT  CBA  CAY  CAF  120.83  3.000
 LJT  SAU  CAY  CAF  121.07  3.000
 LJT  SAU  CAZ  CBB  118.07  3.000
 LJT  CBB  CAZ  CAG  121.09  3.000
 LJT  SAU  CAZ  CAG  120.83  3.000
 LJT  NBE  CBA  CAY  119.07  3.000
 LJT  NBE  CBA  CAH  122.36  3.000
 LJT  CAY  CBA  CAH  118.56  3.000
 LJT  NBE  CBB  CAZ  119.52  3.000
 LJT  NBE  CBB  CAI  121.83  3.000
 LJT  CAZ  CBB  CAI  118.62  3.000
 LJT  CAO  NBC  CAN  109.30  3.000
 LJT  CAO  NBC  CAL  111.53  3.000
 LJT  CAN  NBC  CAL  113.51  3.000
 LJT  CAQ  NBD  CAP  109.61  3.000
 LJT  CAQ  NBD  CAM  112.67  3.000
 LJT  CAP  NBD  CAM  111.41  3.000
 LJT  CBB  NBE  CBA  117.71  3.000
 LJT  CBA  NBE  CAR  120.36  3.000
 LJT  CBB  NBE  CAR  119.30  3.000
 LJT  H29  OAC  CAJ  108.01  3.000
 LJT  CAW  OAS  CAA  117.96  3.000
 LJT  CAX  OAT  CAB  118.41  3.000
 LJT  CAZ  SAU  CAY   97.55  3.000
 LJT  H16  CAL  H15  105.89  3.000
 LJT  H16  CAL  NBC  112.20  3.000
 LJT  H15  CAL  NBC  107.59  3.000
 LJT  H16  CAL  CAJ  109.72  3.000
 LJT  H15  CAL  CAJ  105.77  3.000
 LJT  NBC  CAL  CAJ  115.03  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
 LJT  CONST_01  CBA  CAY  CAF  CAE     0.00   0.0  0
 LJT  CONST_02  CBA  CAH  CAV  CAE     0.00   0.0  0
 LJT  CONST_03  CAH  CBA  CAY  CAF     0.00   0.0  0
 LJT  CONST_04  CAH  CAV  CAE  CAF     0.00   0.0  0
 LJT  CONST_05  CAI  CBB  CAZ  CAG     0.00   0.0  0
 LJT  CONST_06  CAI  CAX  CAW  CAG     0.00   0.0  0
 LJT  CONST_07  CAY  CAF  CAE  CAV     0.00   0.0  0
 LJT  CONST_08  CAY  CBA  CAH  CAV     0.00   0.0  0
 LJT  CONST_09  CBB  CAZ  CAG  CAW     0.00   0.0  0
 LJT  CONST_10  CBB  CAI  CAX  CAW     0.00   0.0  0
 LJT  CONST_11  CAZ  CAG  CAW  CAX     0.00   0.0  0
 LJT  CONST_12  CAZ  CBB  CAI  CAX     0.00   0.0  0
 LJT  CONST_13  CL   CAV  CAE  CAF   180.00   0.0  0
 LJT  CONST_14  OAT  CAX  CAW  CAG   180.00   0.0  0
 LJT  CONST_15  OAS  CAW  CAX  CAI   180.00   0.0  0
 LJT  CONST_16  OAS  CAW  CAG  CAZ   180.00   0.0  0
 LJT  CONST_17  CL   CAV  CAH  CBA   180.00   0.0  0
 LJT  CONST_18  OAT  CAX  CAI  CBB   180.00   0.0  0
 LJT  CONST_19  H10  CAH  CAV  CAE   180.00   0.0  0
 LJT  CONST_20  H7   CAE  CAV  CAH   180.00   0.0  0
 LJT  CONST_21  H8   CAF  CAE  CAV   180.00   0.0  0
 LJT  CONST_22  H11  CAI  CAX  CAW   180.00   0.0  0
 LJT  CONST_23  H9   CAG  CAW  CAX   180.00   0.0  0
 LJT  Var_01    CBB  NBE  CBA  CAH  -136.13  30.0  1
 LJT  Var_02    CBA  NBE  CBB  CAI   133.90  30.0  1
 LJT  Var_03    CAQ  CAO  NBC  CAN    57.57  30.0  1
 LJT  Var_04    CAQ  NBD  CAP  CAN   -56.54  30.0  1
 LJT  Var_05    CAP  CAN  NBC  CAO   -57.35  30.0  1
 LJT  Var_06    CAP  NBD  CAQ  CAO    56.55  30.0  1
 LJT  Var_07    CBB  CAZ  SAU  CAY    39.62  30.0  1
 LJT  Var_08    CBA  CAY  SAU  CAZ   -40.20  30.0  1
 LJT  Var_09    NBD  CAP  CAN  NBC    57.80  30.0  1
 LJT  Var_10    NBD  CAQ  CAO  NBC   -58.06  30.0  1
 LJT  Var_11    CAG  CAW  OAS  CAA    -1.06  30.0  2
 LJT  Var_12    CAW  CAX  OAT  CAB  -179.84  30.0  3
 LJT  Var_13    CAN  NBC  CAL  CAJ   -80.05  30.0  3
 LJT  Var_14    NBE  CAR  CAK  CAM   -57.21  30.0  3
 LJT  Var_15    NBD  CAM  CAK  CAR   179.60  30.0  1
 LJT  Var_16    OAC  CAJ  CAL  NBC    74.22  30.0  1
 LJT  Var_17    H1   CAA  OAS  CAW  -178.86  30.0  3
 LJT  Var_18    H4   CAB  OAT  CAX   179.95  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
 LJT  plan-1  CAG  0.020
 LJT  plan-1  CAI  0.020
 LJT  plan-1  CAW  0.020
 LJT  plan-1  CAX  0.020
 LJT  plan-1  CAZ  0.020
 LJT  plan-1  CBB  0.020
 LJT  plan-1  NBE  0.020
 LJT  plan-1  OAS  0.020
 LJT  plan-1  OAT  0.020
 LJT  plan-1  SAU  0.020
 LJT  plan-1  H9   0.020
 LJT  plan-1  H11  0.020
 LJT  plan-2  CAE  0.020
 LJT  plan-2  CAF  0.020
 LJT  plan-2  CAH  0.020
 LJT  plan-2  CAV  0.020
 LJT  plan-2  CAY  0.020
 LJT  plan-2  CBA  0.020
 LJT  plan-2  NBE  0.020
 LJT  plan-2  SAU  0.020
 LJT  plan-2  H7   0.020
 LJT  plan-2  H8   0.020
 LJT  plan-2  H10  0.020
 LJT  plan-2  CL   0.020

