# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 03:40:34 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)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
 JMW  JMW  3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol  ligand  46  27  .  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_JMW
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
 JMW  C1   C   CH2   0  -0.351   3.2941   1.4181  -1.6900
 JMW  C3   C   CR5   0  -0.022   4.4202   1.2530  -0.7263
 JMW  C11  C   CR16  0  -0.459   4.3610  -1.2754  -0.1052
 JMW  C12  C   CR5   0   0.340  -1.9326   0.3348  -0.1522
 JMW  C16  C   CH2   0  -0.316   0.3944   0.5991   0.5420
 JMW  C17  C   CH2   0  -0.302  -0.1715   0.0138  -1.7696
 JMW  C18  C   CR56  0   0.379  -4.0912  -0.0199  -0.3810
 JMW  C19  C   CR56  0  -0.237  -4.0963   0.2743   0.9930
 JMW  C20  C   CH2   0  -0.276   1.5730   1.3914   0.0104
 JMW  C21  C   CH2   0  -0.288   1.0280   0.8219  -2.2221
 JMW  C22  C   CR16  0  -0.289  -5.2953  -0.3209  -1.0160
 JMW  C23  C   CR16  0  -0.287  -5.2620   0.2713   1.7388
 JMW  C24  C   CR6   0  -0.039  -6.4528  -0.3205  -0.2596
 JMW  C25  C   CR16  0  -0.241  -6.4570  -0.0307   1.1026
 JMW  N2   N   NT    0  -0.415   2.0656   0.8054  -1.2151
 JMW  C4   C   CR56  0   0.044   4.8406   0.0405  -0.0896
 JMW  C5   C   CR56  0   0.340   5.9658   0.3593   0.7013
 JMW  N6   N   NR15  0  -0.687   6.2069   1.6954   0.5515
 JMW  C7   C   CR15  0  -0.081   5.2780   2.2262  -0.2962
 JMW  C8   C   CR16  0  -0.299   6.6285  -0.6045   1.4581
 JMW  C9   C   CR16  0  -0.355   6.1435  -1.8971   1.4192
 JMW  C10  C   CR6   0   0.328   5.0187  -2.2312   0.6432
 JMW  N13  N   NT    0  -0.492  -0.6389   0.4792  -0.4715
 JMW  N14  N   N     0  -0.493  -2.8689   0.0136  -0.9921
 JMW  S15  S   S2    0   0.169  -2.4717   0.6047   1.5121
 JMW  CL   CL  CL    0  -0.132  -7.9588  -0.6943  -1.0375
 JMW  O27  O   OH1   0  -0.684   4.5945  -3.5389   0.6132
 JMW  H1   H   HCH2  0   0.210   3.1637   2.4903  -1.9166
 JMW  H2   H   HCH2  0   0.241   3.5443   0.9333  -2.6394
 JMW  H3   H   HCR6  0   0.245   3.4826  -1.5330  -0.6835
 JMW  H4   H   HCH2  0   0.248   0.7274  -0.3957   0.8589
 JMW  H5   H   HCH2  0   0.267   0.0071   1.1197   1.4187
 JMW  H6   H   HCH2  0   0.271  -0.9756   0.1102  -2.4945
 JMW  H7   H   HCH2  0   0.241   0.0994  -1.0460  -1.7023
 JMW  H8   H   HCH2  0   0.203   1.2720   2.4445  -0.1261
 JMW  H9   H   HCH2  0   0.258   2.3577   1.3729   0.7675
 JMW  H10  H   HCH2  0   0.249   1.4081   0.3745  -3.1430
 JMW  H11  H   HCH2  0   0.202   0.7055   1.8482  -2.4676
 JMW  H12  H   HCR6  0   0.280  -5.3114  -0.5469  -2.0735
 JMW  H13  H   HCR6  0   0.280  -5.2550   0.4964   2.7967
 JMW  H14  H   HCR6  0   0.280  -7.3811  -0.0381   1.6632
 JMW  H16  H   HNR5  0   0.408   6.9448   2.2137   0.9967
 JMW  H17  H   HCR5  0   0.282   5.2953   3.2773  -0.5408
 JMW  H18  H   HCR6  0   0.260   7.4938  -0.3554   2.0591
 JMW  H19  H   HCR6  0   0.256   6.6358  -2.6725   1.9928
 JMW  H20  H   HOH1  0   0.467   3.9696  -3.6922   1.3299

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
 JMW  N6   C5   aromatic  1.366  0.020  1.366
 JMW  N6   C7   aromatic  1.365  0.020  1.365
 JMW  C8   C5   aromatic  1.393  0.020  1.393
 JMW  C8   C9   aromatic  1.381  0.020  1.381
 JMW  C5   C4   aromatic  1.412  0.020  1.412
 JMW  C7   C3   aromatic  1.367  0.020  1.367
 JMW  C9   C10  aromatic  1.407  0.020  1.407
 JMW  C4   C3   aromatic  1.433  0.020  1.433
 JMW  C4   C11  aromatic  1.401  0.020  1.401
 JMW  C3   C1   single    1.491  0.020  1.491
 JMW  C10  C11  aromatic  1.381  0.020  1.381
 JMW  C10  O27  single    1.375  0.020  1.375
 JMW  C21  N2   single    1.446  0.020  1.446
 JMW  C21  C17  single    1.515  0.020  1.515
 JMW  C1   N2   single    1.453  0.020  1.453
 JMW  N2   C20  single    1.445  0.020  1.445
 JMW  C17  N13  single    1.456  0.020  1.456
 JMW  C20  C16  single    1.516  0.020  1.516
 JMW  N14  C18  aromatic  1.367  0.020  1.367
 JMW  N14  C12  aromatic  1.298  0.020  1.298
 JMW  C22  C18  aromatic  1.394  0.020  1.394
 JMW  C22  C24  aromatic  1.383  0.020  1.383
 JMW  CL   C24  single    1.736  0.020  1.736
 JMW  N13  C12  single    1.340  0.020  1.340
 JMW  N13  C16  single    1.452  0.020  1.452
 JMW  C18  C19  aromatic  1.405  0.020  1.405
 JMW  C12  S15  aromatic  1.770  0.020  1.770
 JMW  C24  C25  aromatic  1.393  0.020  1.393
 JMW  C19  S15  aromatic  1.737  0.020  1.737
 JMW  C19  C23  aromatic  1.384  0.020  1.384
 JMW  C25  C23  aromatic  1.387  0.020  1.387
 JMW  C1   H1   single    0.970  0.020  1.090
 JMW  C1   H2   single    0.970  0.020  1.090
 JMW  C11  H3   single    0.930  0.020  1.080
 JMW  C16  H4   single    0.970  0.020  1.090
 JMW  C16  H5   single    0.970  0.020  1.090
 JMW  C17  H6   single    0.970  0.020  1.090
 JMW  C17  H7   single    0.970  0.020  1.090
 JMW  C20  H8   single    0.970  0.020  1.090
 JMW  C20  H9   single    0.970  0.020  1.090
 JMW  C21  H10  single    0.970  0.020  1.090
 JMW  C21  H11  single    0.970  0.020  1.090
 JMW  C22  H12  single    0.930  0.020  1.080
 JMW  C23  H13  single    0.930  0.020  1.080
 JMW  C25  H14  single    0.930  0.020  1.080
 JMW  N6   H16  single    0.860  0.020  1.020
 JMW  C7   H17  single    0.930  0.020  1.080
 JMW  C8   H18  single    0.930  0.020  1.080
 JMW  C9   H19  single    0.930  0.020  1.080
 JMW  O27  H20  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
 JMW  H2   C1   H1   106.20  3.000
 JMW  H2   C1   N2   106.86  3.000
 JMW  H1   C1   N2   112.15  3.000
 JMW  H2   C1   C3   109.80  3.000
 JMW  H1   C1   C3   109.24  3.000
 JMW  N2   C1   C3   112.37  3.000
 JMW  C7   C3   C4   106.18  3.000
 JMW  C4   C3   C1   127.05  3.000
 JMW  C7   C3   C1   126.76  3.000
 JMW  H3   C11  C10  120.75  3.000
 JMW  H3   C11  C4   120.49  3.000
 JMW  C10  C11  C4   118.76  3.000
 JMW  S15  C12  N14  115.24  3.000
 JMW  S15  C12  N13  120.10  3.000
 JMW  N14  C12  N13  124.66  3.000
 JMW  H5   C16  H4   107.98  3.000
 JMW  H5   C16  N13  110.35  3.000
 JMW  H4   C16  N13  110.07  3.000
 JMW  H5   C16  C20  107.96  3.000
 JMW  H4   C16  C20  109.84  3.000
 JMW  N13  C16  C20  110.58  3.000
 JMW  H7   C17  H6   108.04  3.000
 JMW  H7   C17  N13  109.49  3.000
 JMW  H6   C17  N13  109.20  3.000
 JMW  H7   C17  C21  109.78  3.000
 JMW  H6   C17  C21  109.82  3.000
 JMW  N13  C17  C21  110.47  3.000
 JMW  N14  C18  C22  125.03  3.000
 JMW  C22  C18  C19  119.17  3.000
 JMW  N14  C18  C19  115.80  3.000
 JMW  S15  C19  C23  128.84  3.000
 JMW  C23  C19  C18  121.98  3.000
 JMW  S15  C19  C18  109.18  3.000
 JMW  H9   C20  H8   107.36  3.000
 JMW  H9   C20  N2   109.67  3.000
 JMW  H8   C20  N2   112.03  3.000
 JMW  H9   C20  C16  107.88  3.000
 JMW  H8   C20  C16  109.26  3.000
 JMW  N2   C20  C16  110.51  3.000
 JMW  H11  C21  H10  107.16  3.000
 JMW  H11  C21  N2   112.04  3.000
 JMW  H10  C21  N2   109.44  3.000
 JMW  H11  C21  C17  109.34  3.000
 JMW  H10  C21  C17  107.98  3.000
 JMW  N2   C21  C17  110.73  3.000
 JMW  H12  C22  C24  121.50  3.000
 JMW  H12  C22  C18  120.22  3.000
 JMW  C24  C22  C18  118.28  3.000
 JMW  H13  C23  C25  119.97  3.000
 JMW  H13  C23  C19  121.41  3.000
 JMW  C25  C23  C19  118.62  3.000
 JMW  CL   C24  C25  118.72  3.000
 JMW  C25  C24  C22  122.52  3.000
 JMW  CL   C24  C22  118.76  3.000
 JMW  H14  C25  C24  120.55  3.000
 JMW  H14  C25  C23  120.01  3.000
 JMW  C24  C25  C23  119.43  3.000
 JMW  C21  N2   C20  109.96  3.000
 JMW  C20  N2   C1   113.24  3.000
 JMW  C21  N2   C1   111.98  3.000
 JMW  C5   C4   C11  119.43  3.000
 JMW  C11  C4   C3   133.60  3.000
 JMW  C5   C4   C3   106.96  3.000
 JMW  C8   C5   N6   130.72  3.000
 JMW  C8   C5   C4   121.82  3.000
 JMW  N6   C5   C4   107.47  3.000
 JMW  H16  N6   C7   125.02  3.000
 JMW  H16  N6   C5   125.81  3.000
 JMW  C7   N6   C5   109.17  3.000
 JMW  H17  C7   N6   120.56  3.000
 JMW  H17  C7   C3   129.21  3.000
 JMW  N6   C7   C3   110.22  3.000
 JMW  H18  C8   C9   120.77  3.000
 JMW  H18  C8   C5   121.51  3.000
 JMW  C9   C8   C5   117.72  3.000
 JMW  H19  C9   C10  119.06  3.000
 JMW  H19  C9   C8   119.71  3.000
 JMW  C10  C9   C8   121.23  3.000
 JMW  O27  C10  C9   118.98  3.000
 JMW  O27  C10  C11  119.97  3.000
 JMW  C9   C10  C11  121.03  3.000
 JMW  C17  N13  C16  114.85  3.000
 JMW  C16  N13  C12  121.96  3.000
 JMW  C17  N13  C12  119.19  3.000
 JMW  C18  N14  C12  111.21  3.000
 JMW  C19  S15  C12   88.56  3.000
 JMW  H20  O27  C10  109.59  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
 JMW  CONST_01  C5   N6   C7   C3      0.00   0.0  0
 JMW  CONST_02  N6   C5   C4   C3      0.00   0.0  0
 JMW  CONST_03  C8   C5   C4   C3    180.00   0.0  0
 JMW  CONST_04  C10  C11  C4   C3    180.00   0.0  0
 JMW  CONST_05  N6   C5   C4   C11   180.00   0.0  0
 JMW  CONST_06  C8   C5   C4   C11     0.00   0.0  0
 JMW  CONST_07  C7   C3   C4   C11   180.00   0.0  0
 JMW  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 JMW  CONST_09  C22  C18  N14  C12   180.00   0.0  0
 JMW  CONST_10  C19  C18  N14  C12     0.00   0.0  0
 JMW  CONST_11  C18  C19  S15  C12     0.00   0.0  0
 JMW  CONST_12  C23  C19  S15  C12   180.00   0.0  0
 JMW  CONST_13  S15  C12  N14  C18     0.00   0.0  0
 JMW  CONST_14  C25  C24  C22  C18     0.00   0.0  0
 JMW  CONST_15  C25  C23  C19  C18     0.00   0.0  0
 JMW  CONST_16  C24  C22  C18  C19     0.00   0.0  0
 JMW  CONST_17  N14  C12  S15  C19     0.00   0.0  0
 JMW  CONST_18  C24  C25  C23  C19     0.00   0.0  0
 JMW  CONST_19  S15  C19  C18  C22   180.00   0.0  0
 JMW  CONST_20  C23  C19  C18  C22     0.00   0.0  0
 JMW  CONST_21  C23  C25  C24  C22     0.00   0.0  0
 JMW  CONST_22  N14  C18  C19  C23   180.00   0.0  0
 JMW  CONST_23  N14  C18  C22  C24   180.00   0.0  0
 JMW  CONST_24  S15  C19  C23  C25   180.00   0.0  0
 JMW  CONST_25  C7   N6   C5   C4      0.00   0.0  0
 JMW  CONST_26  C9   C8   C5   C4      0.00   0.0  0
 JMW  CONST_27  N6   C7   C3   C4      0.00   0.0  0
 JMW  CONST_28  C9   C10  C11  C4      0.00   0.0  0
 JMW  CONST_29  C10  C9   C8   C5      0.00   0.0  0
 JMW  CONST_30  C7   C3   C4   C5      0.00   0.0  0
 JMW  CONST_31  C10  C11  C4   C5      0.00   0.0  0
 JMW  CONST_32  C9   C8   C5   N6    180.00   0.0  0
 JMW  CONST_33  C8   C5   N6   C7    180.00   0.0  0
 JMW  CONST_34  S15  C19  C18  N14     0.00   0.0  0
 JMW  CONST_35  N13  C12  N14  C18   180.00   0.0  0
 JMW  CONST_36  N13  C12  S15  C19   180.00   0.0  0
 JMW  CONST_37  N6   C7   C3   C1    180.00   0.0  0
 JMW  CONST_38  C5   C4   C3   C1    180.00   0.0  0
 JMW  CONST_39  C11  C4   C3   C1      0.00   0.0  0
 JMW  CONST_40  CL   C24  C22  C18   180.00   0.0  0
 JMW  CONST_41  CL   C24  C25  C23   180.00   0.0  0
 JMW  CONST_42  O27  C10  C11  C4    180.00   0.0  0
 JMW  CONST_43  O27  C10  C9   C8    180.00   0.0  0
 JMW  CONST_44  H16  N6   C7   C3    180.00   0.0  0
 JMW  CONST_45  H3   C11  C4   C3      0.00   0.0  0
 JMW  CONST_46  H19  C9   C10  C11   180.00   0.0  0
 JMW  CONST_47  H13  C23  C19  C18   180.00   0.0  0
 JMW  CONST_48  H12  C22  C18  C19   180.00   0.0  0
 JMW  CONST_49  H14  C25  C23  C19   180.00   0.0  0
 JMW  CONST_50  H18  C8   C5   C4    180.00   0.0  0
 JMW  CONST_51  H17  C7   C3   C4    180.00   0.0  0
 JMW  Var_01    C21  C17  N13  C12   151.98  30.0  1
 JMW  Var_02    C20  C16  N13  C12  -152.41  30.0  1
 JMW  Var_03    C21  N2   C20  C16    60.96  30.0  1
 JMW  Var_04    N14  C12  N13  C16  -168.58  30.0  2
 JMW  Var_05    C20  N2   C21  C17   -60.90  30.0  1
 JMW  Var_06    N13  C17  C21  N2     54.35  30.0  1
 JMW  Var_07    N13  C16  C20  N2    -54.75  30.0  1
 JMW  Var_08    C7   C3   C1   N2   -132.49  30.0  2

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
 JMW  plan-1  C1   0.020
 JMW  plan-1  C3   0.020
 JMW  plan-1  C11  0.020
 JMW  plan-1  C4   0.020
 JMW  plan-1  C5   0.020
 JMW  plan-1  N6   0.020
 JMW  plan-1  C7   0.020
 JMW  plan-1  C8   0.020
 JMW  plan-1  C9   0.020
 JMW  plan-1  C10  0.020
 JMW  plan-1  O27  0.020
 JMW  plan-1  H3   0.020
 JMW  plan-1  H16  0.020
 JMW  plan-1  H17  0.020
 JMW  plan-1  H18  0.020
 JMW  plan-1  H19  0.020
 JMW  plan-2  C12  0.020
 JMW  plan-2  C18  0.020
 JMW  plan-2  C19  0.020
 JMW  plan-2  C22  0.020
 JMW  plan-2  C23  0.020
 JMW  plan-2  C24  0.020
 JMW  plan-2  C25  0.020
 JMW  plan-2  N13  0.020
 JMW  plan-2  N14  0.020
 JMW  plan-2  S15  0.020
 JMW  plan-2  CL   0.020
 JMW  plan-2  H12  0.020
 JMW  plan-2  H13  0.020
 JMW  plan-2  H14  0.020

