# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 04:34:32 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 3-[[4-(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)c4sc5ccccc5n4)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
 JMT  JMT  3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol  ligand  46  26  .  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_JMT
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
 JMT  C1   C  CH2   0  -0.348   2.4824   1.5260  -1.6094
 JMT  C3   C  CR5   0  -0.029   3.6071   1.4532  -0.6328
 JMT  C11  C  CR16  0  -0.520   3.7795  -1.0764  -0.0417
 JMT  C12  C  CR5   0   0.334  -2.6269  -0.1495  -0.1974
 JMT  C16  C  CH2   0  -0.313  -0.3476   0.3283   0.5399
 JMT  C17  C  CH2   0  -0.300  -0.8306  -0.1963  -1.8050
 JMT  C18  C  CR56  0   0.371  -4.7340  -0.7294  -0.4696
 JMT  C19  C  CR56  0  -0.241  -4.7817  -0.5047   0.9165
 JMT  C20  C  CH2   0  -0.277   0.7570   1.2515   0.0646
 JMT  C21  C  CH2   0  -0.288   0.2944   0.7388  -2.1991
 JMT  C22  C  CR16  0  -0.327  -5.8984  -1.1273  -1.1260
 JMT  C23  C  CR16  0  -0.284  -5.9443  -0.6672   1.6526
 JMT  C24  C  CR16  0  -0.257  -7.0644  -1.2916  -0.3959
 JMT  C25  C  CR16  0  -0.280  -7.0916  -1.0654   0.9809
 JMT  N2   N  NT    0  -0.416   1.3181   0.7721  -1.1780
 JMT  C4   C  CR56  0   0.054   4.1359   0.2791  -0.0068
 JMT  C5   C  CR56  0   0.325   5.2210   0.6935   0.7927
 JMT  N6   N  NR15  0  -0.687   5.3379   2.0503   0.6588
 JMT  C7   C  CR15  0  -0.080   4.3685   2.4992  -0.1874
 JMT  C8   C  CR16  0  -0.291   5.9626  -0.2151   1.5434
 JMT  C9   C  CR16  0  -0.362   5.6055  -1.5471   1.4885
 JMT  C10  C  CR6   0   0.359   4.5195  -1.9763   0.7015
 JMT  N13  N  NT    0  -0.493  -1.3531   0.1599  -0.4940
 JMT  N14  N  N     0  -0.491  -3.5138  -0.5310  -1.0618
 JMT  S15  S  S2    0   0.157  -3.2044  -0.0261   1.4710
 JMT  O26  O  OH1   0  -0.650   4.2443  -3.3060   0.7233
 JMT  H1   H  HCH2  0   0.208   2.2405   2.5847  -1.8054
 JMT  H2   H  HCH2  0   0.240   2.7965   1.1026  -2.5697
 JMT  H3   H  HCR6  0   0.252   2.9239  -1.3976  -0.6249
 JMT  H4   H  HCH2  0   0.245   0.0754  -0.6430   0.8214
 JMT  H5   H  HCH2  0   0.265  -0.7951   0.7710   1.4308
 JMT  H6   H  HCH2  0   0.269  -1.6320  -0.1344  -2.5368
 JMT  H7   H  HCH2  0   0.238  -0.4661  -1.2301  -1.7890
 JMT  H8   H  HCH2  0   0.203   0.3596   2.2770  -0.0310
 JMT  H9   H  HCH2  0   0.258   1.5307   1.2725   0.8327
 JMT  H10  H  HCH2  0   0.248   0.7263   0.3732  -3.1333
 JMT  H11  H  HCH2  0   0.201  -0.1170   1.7423  -2.4033
 JMT  H12  H  HCR6  0   0.256  -5.8808  -1.3011  -2.1942
 JMT  H13  H  HCR6  0   0.269  -5.9616  -0.4915   2.7201
 JMT  H14  H  HCR6  0   0.256  -7.9691  -1.6011  -0.9027
 JMT  H15  H  HCR6  0   0.257  -8.0124  -1.2015   1.5323
 JMT  H17  H  HNR5  0   0.406   6.0234   2.6293   1.1128
 JMT  H18  H  HCR5  0   0.281   4.2872   3.5492  -0.4228
 JMT  H19  H  HCR6  0   0.260   6.7978   0.1043   2.1539
 JMT  H20  H  HCR6  0   0.256   6.1611  -2.2777   2.0629
 JMT  H21  H  HOH1  0   0.468   3.4985  -3.4941   0.1438

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
 JMT  C8   C5   aromatic  1.392  0.020  1.392
 JMT  C8   C9   aromatic  1.380  0.020  1.380
 JMT  N6   C5   aromatic  1.368  0.020  1.368
 JMT  N6   C7   aromatic  1.363  0.020  1.363
 JMT  C5   C4   aromatic  1.410  0.020  1.410
 JMT  C9   C10  aromatic  1.408  0.020  1.408
 JMT  C7   C3   aromatic  1.368  0.020  1.368
 JMT  C4   C3   aromatic  1.432  0.020  1.432
 JMT  C4   C11  aromatic  1.402  0.020  1.402
 JMT  C10  C11  aromatic  1.382  0.020  1.382
 JMT  C10  O26  single    1.358  0.020  1.358
 JMT  C3   C1   single    1.491  0.020  1.491
 JMT  C21  C17  single    1.515  0.020  1.515
 JMT  C21  N2   single    1.446  0.020  1.446
 JMT  C1   N2   single    1.453  0.020  1.453
 JMT  C22  C24  aromatic  1.385  0.020  1.385
 JMT  C22  C18  aromatic  1.395  0.020  1.395
 JMT  C17  N13  single    1.456  0.020  1.456
 JMT  N2   C20  single    1.445  0.020  1.445
 JMT  N14  C18  aromatic  1.371  0.020  1.371
 JMT  N14  C12  aromatic  1.296  0.020  1.296
 JMT  C24  C25  aromatic  1.396  0.020  1.396
 JMT  C18  C19  aromatic  1.405  0.020  1.405
 JMT  C20  C16  single    1.516  0.020  1.516
 JMT  C12  N13  single    1.344  0.020  1.344
 JMT  C12  S15  aromatic  1.770  0.020  1.770
 JMT  N13  C16  single    1.452  0.020  1.452
 JMT  C25  C23  aromatic  1.388  0.020  1.388
 JMT  C19  C23  aromatic  1.386  0.020  1.386
 JMT  C19  S15  aromatic  1.739  0.020  1.739
 JMT  C1   H1   single    0.970  0.020  1.090
 JMT  C1   H2   single    0.970  0.020  1.090
 JMT  C11  H3   single    0.930  0.020  1.080
 JMT  C16  H4   single    0.970  0.020  1.090
 JMT  C16  H5   single    0.970  0.020  1.090
 JMT  C17  H6   single    0.970  0.020  1.090
 JMT  C17  H7   single    0.970  0.020  1.090
 JMT  C20  H8   single    0.970  0.020  1.090
 JMT  C20  H9   single    0.970  0.020  1.090
 JMT  C21  H10  single    0.970  0.020  1.090
 JMT  C21  H11  single    0.970  0.020  1.090
 JMT  C22  H12  single    0.930  0.020  1.080
 JMT  C23  H13  single    0.930  0.020  1.080
 JMT  C24  H14  single    0.930  0.020  1.080
 JMT  C25  H15  single    0.930  0.020  1.080
 JMT  N6   H17  single    0.860  0.020  1.020
 JMT  C7   H18  single    0.930  0.020  1.080
 JMT  C8   H19  single    0.930  0.020  1.080
 JMT  C9   H20  single    0.930  0.020  1.080
 JMT  O26  H21  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
 JMT  H2   C1   H1   106.14  3.000
 JMT  H2   C1   N2   106.83  3.000
 JMT  H1   C1   N2   112.02  3.000
 JMT  H2   C1   C3   109.81  3.000
 JMT  H1   C1   C3   109.18  3.000
 JMT  N2   C1   C3   112.62  3.000
 JMT  C7   C3   C4   106.20  3.000
 JMT  C4   C3   C1   127.22  3.000
 JMT  C7   C3   C1   126.55  3.000
 JMT  H3   C11  C10  121.26  3.000
 JMT  H3   C11  C4   120.04  3.000
 JMT  C10  C11  C4   118.69  3.000
 JMT  S15  C12  N14  115.22  3.000
 JMT  S15  C12  N13  120.08  3.000
 JMT  N14  C12  N13  124.70  3.000
 JMT  H5   C16  H4   107.95  3.000
 JMT  H5   C16  N13  110.15  3.000
 JMT  H4   C16  N13  110.32  3.000
 JMT  H5   C16  C20  107.93  3.000
 JMT  H4   C16  C20  109.81  3.000
 JMT  N13  C16  C20  110.61  3.000
 JMT  H7   C17  H6   107.99  3.000
 JMT  H7   C17  N13  109.69  3.000
 JMT  H6   C17  N13  109.13  3.000
 JMT  H7   C17  C21  109.81  3.000
 JMT  H6   C17  C21  109.70  3.000
 JMT  N13  C17  C21  110.47  3.000
 JMT  N14  C18  C22  125.53  3.000
 JMT  N14  C18  C19  115.68  3.000
 JMT  C22  C18  C19  118.79  3.000
 JMT  S15  C19  C23  128.60  3.000
 JMT  S15  C19  C18  109.14  3.000
 JMT  C23  C19  C18  122.26  3.000
 JMT  H9   C20  H8   107.37  3.000
 JMT  H9   C20  N2   109.66  3.000
 JMT  H8   C20  N2   111.93  3.000
 JMT  H9   C20  C16  107.93  3.000
 JMT  H8   C20  C16  109.30  3.000
 JMT  N2   C20  C16  110.52  3.000
 JMT  H11  C21  H10  107.07  3.000
 JMT  H11  C21  N2   111.94  3.000
 JMT  H10  C21  N2   109.37  3.000
 JMT  H11  C21  C17  109.42  3.000
 JMT  H10  C21  C17  108.03  3.000
 JMT  N2   C21  C17  110.87  3.000
 JMT  H12  C22  C24  120.98  3.000
 JMT  H12  C22  C18  119.78  3.000
 JMT  C24  C22  C18  119.24  3.000
 JMT  H13  C23  C25  120.72  3.000
 JMT  H13  C23  C19  121.23  3.000
 JMT  C25  C23  C19  118.05  3.000
 JMT  H14  C24  C25  119.47  3.000
 JMT  H14  C24  C22  119.39  3.000
 JMT  C25  C24  C22  121.14  3.000
 JMT  H15  C25  C24  119.94  3.000
 JMT  H15  C25  C23  119.54  3.000
 JMT  C24  C25  C23  120.52  3.000
 JMT  C21  N2   C20  109.87  3.000
 JMT  C20  N2   C1   113.23  3.000
 JMT  C21  N2   C1   111.69  3.000
 JMT  C5   C4   C11  119.60  3.000
 JMT  C11  C4   C3   133.47  3.000
 JMT  C5   C4   C3   106.93  3.000
 JMT  C8   C5   N6   130.86  3.000
 JMT  N6   C5   C4   107.56  3.000
 JMT  C8   C5   C4   121.58  3.000
 JMT  H17  N6   C7   125.14  3.000
 JMT  H17  N6   C5   125.80  3.000
 JMT  C7   N6   C5   109.06  3.000
 JMT  H18  C7   N6   120.63  3.000
 JMT  H18  C7   C3   129.12  3.000
 JMT  N6   C7   C3   110.25  3.000
 JMT  H19  C8   C9   120.44  3.000
 JMT  H19  C8   C5   121.49  3.000
 JMT  C9   C8   C5   118.07  3.000
 JMT  H20  C9   C10  119.11  3.000
 JMT  H20  C9   C8   119.83  3.000
 JMT  C10  C9   C8   121.06  3.000
 JMT  O26  C10  C9   116.47  3.000
 JMT  O26  C10  C11  122.53  3.000
 JMT  C9   C10  C11  121.00  3.000
 JMT  C17  N13  C16  114.91  3.000
 JMT  C16  N13  C12  121.73  3.000
 JMT  C17  N13  C12  118.86  3.000
 JMT  C18  N14  C12  111.32  3.000
 JMT  C19  S15  C12   88.63  3.000
 JMT  H21  O26  C10  109.79  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
 JMT  CONST_01  C5   N6   C7   C3      0.00   0.0  0
 JMT  CONST_02  C8   C5   C4   C3    180.00   0.0  0
 JMT  CONST_03  N6   C5   C4   C3      0.00   0.0  0
 JMT  CONST_04  C10  C11  C4   C3    180.00   0.0  0
 JMT  CONST_05  C8   C5   C4   C11     0.00   0.0  0
 JMT  CONST_06  N6   C5   C4   C11   180.00   0.0  0
 JMT  CONST_07  C7   C3   C4   C11   180.00   0.0  0
 JMT  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 JMT  CONST_09  C22  C18  N14  C12   180.00   0.0  0
 JMT  CONST_10  C19  C18  N14  C12     0.00   0.0  0
 JMT  CONST_11  C18  C19  S15  C12     0.00   0.0  0
 JMT  CONST_12  C23  C19  S15  C12   180.00   0.0  0
 JMT  CONST_13  C25  C24  C22  C18     0.00   0.0  0
 JMT  CONST_14  S15  C12  N14  C18     0.00   0.0  0
 JMT  CONST_15  C25  C23  C19  C18     0.00   0.0  0
 JMT  CONST_16  C24  C22  C18  C19     0.00   0.0  0
 JMT  CONST_17  C24  C25  C23  C19     0.00   0.0  0
 JMT  CONST_18  N14  C12  S15  C19     0.00   0.0  0
 JMT  CONST_19  C23  C25  C24  C22     0.00   0.0  0
 JMT  CONST_20  C23  C19  C18  C22     0.00   0.0  0
 JMT  CONST_21  S15  C19  C18  C22   180.00   0.0  0
 JMT  CONST_22  N14  C18  C19  C23   180.00   0.0  0
 JMT  CONST_23  N14  C18  C22  C24   180.00   0.0  0
 JMT  CONST_24  S15  C19  C23  C25   180.00   0.0  0
 JMT  CONST_25  C9   C8   C5   C4      0.00   0.0  0
 JMT  CONST_26  C7   N6   C5   C4      0.00   0.0  0
 JMT  CONST_27  N6   C7   C3   C4      0.00   0.0  0
 JMT  CONST_28  C9   C10  C11  C4      0.00   0.0  0
 JMT  CONST_29  C10  C9   C8   C5      0.00   0.0  0
 JMT  CONST_30  C7   C3   C4   C5      0.00   0.0  0
 JMT  CONST_31  C10  C11  C4   C5      0.00   0.0  0
 JMT  CONST_32  C9   C8   C5   N6    180.00   0.0  0
 JMT  CONST_33  C8   C5   N6   C7    180.00   0.0  0
 JMT  CONST_34  S15  C19  C18  N14     0.00   0.0  0
 JMT  CONST_35  N13  C12  N14  C18   180.00   0.0  0
 JMT  CONST_36  N13  C12  S15  C19   180.00   0.0  0
 JMT  CONST_37  N6   C7   C3   C1    180.00   0.0  0
 JMT  CONST_38  C5   C4   C3   C1    180.00   0.0  0
 JMT  CONST_39  C11  C4   C3   C1      0.00   0.0  0
 JMT  CONST_40  O26  C10  C11  C4    180.00   0.0  0
 JMT  CONST_41  O26  C10  C9   C8    180.00   0.0  0
 JMT  CONST_42  H17  N6   C7   C3    180.00   0.0  0
 JMT  CONST_43  H3   C11  C4   C3      0.00   0.0  0
 JMT  CONST_44  H20  C9   C10  C11   180.00   0.0  0
 JMT  CONST_45  H14  C24  C22  C18   180.00   0.0  0
 JMT  CONST_46  H13  C23  C19  C18   180.00   0.0  0
 JMT  CONST_47  H12  C22  C18  C19   180.00   0.0  0
 JMT  CONST_48  H15  C25  C23  C19   180.00   0.0  0
 JMT  CONST_49  H19  C8   C5   C4    180.00   0.0  0
 JMT  CONST_50  H18  C7   C3   C4    180.00   0.0  0
 JMT  Var_01    C21  C17  N13  C12   153.52  30.0  1
 JMT  Var_02    C20  C16  N13  C12  -153.88  30.0  1
 JMT  Var_03    C21  N2   C20  C16    60.97  30.0  1
 JMT  Var_04    N14  C12  N13  C16  -167.87  30.0  1
 JMT  Var_05    C20  N2   C21  C17   -60.84  30.0  1
 JMT  Var_06    N13  C17  C21  N2     54.20  30.0  1
 JMT  Var_07    N13  C16  C20  N2    -54.81  30.0  1
 JMT  Var_08    C7   C3   C1   N2   -134.21  30.0  1

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
 JMT  plan-1  C1   0.020
 JMT  plan-1  C3   0.020
 JMT  plan-1  C11  0.020
 JMT  plan-1  C4   0.020
 JMT  plan-1  C5   0.020
 JMT  plan-1  N6   0.020
 JMT  plan-1  C7   0.020
 JMT  plan-1  C8   0.020
 JMT  plan-1  C9   0.020
 JMT  plan-1  C10  0.020
 JMT  plan-1  O26  0.020
 JMT  plan-1  H3   0.020
 JMT  plan-1  H17  0.020
 JMT  plan-1  H18  0.020
 JMT  plan-1  H19  0.020
 JMT  plan-1  H20  0.020
 JMT  plan-2  C12  0.020
 JMT  plan-2  C18  0.020
 JMT  plan-2  C19  0.020
 JMT  plan-2  C22  0.020
 JMT  plan-2  C23  0.020
 JMT  plan-2  C24  0.020
 JMT  plan-2  C25  0.020
 JMT  plan-2  N13  0.020
 JMT  plan-2  N14  0.020
 JMT  plan-2  S15  0.020
 JMT  plan-2  H12  0.020
 JMT  plan-2  H13  0.020
 JMT  plan-2  H14  0.020
 JMT  plan-2  H15  0.020

