# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:24:45 2021
#   Inital geometry file: a 128 line input string
#   Ligand name: 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
#
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
 R7S  R7S  6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide  ligand  54  30  .  2022-07-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R7S
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
 R7S  C1   C  CH3   0  -0.691  14.2283  -10.8991  11.9371
 R7S  O2   O  OH1   0  -0.679  14.4865  -13.2607  11.4381
 R7S  C3   C  CH3   0  -0.674  16.1686  -12.2071  12.8203
 R7S  C4   C  CT    0   0.144  15.1919  -12.0500  11.6559
 R7S  C6   C  CH1   0   0.207  15.9751  -11.8418  10.3521
 R7S  C7   C  CH2   0  -0.340  15.1214  -11.7351   9.0979
 R7S  F5   F  F     0  -0.373  16.7308  -10.6782  10.4734
 R7S  N8   N  NH1   0  -0.656  15.9346  -11.5382   7.9226
 R7S  O9   O  O     0  -0.513  15.6066   -9.3131   7.7861
 R7S  C10  C  C     0   0.564  16.1458  -10.3333   7.3567
 R7S  C11  C  CH2   0  -0.512  17.3532   -5.4536   6.1136
 R7S  C12  C  CH2   0  -0.488  17.7780   -6.0110   4.7907
 R7S  C13  C  CH1   0  -0.107  18.1538   -6.7125   6.0641
 R7S  N15  N  N     0  -0.372  22.3050   -6.6755   0.0063
 R7S  C16  C  CR15  0  -0.223  21.5309   -5.6554  -0.0732
 R7S  S17  S  S2    0   0.210  19.9843   -5.7945   0.7107
 R7S  C18  C  CR16  0  -0.322  21.5396   -9.8428   1.7423
 R7S  C19  C  CR16  0  -0.293  22.2588   -8.9387   0.9934
 R7S  C20  C  CR56  0   0.319  21.7068   -7.6860   0.7227
 R7S  C21  C  CR56  0  -0.233  20.4203   -7.3951   1.2004
 R7S  C22  C  CR16  0  -0.345  19.6732   -8.3098   1.9295
 R7S  C23  C  CR6   0   0.350  20.2510   -9.5394   2.2231
 R7S  C25  C  CR6   0   0.494  17.6977   -9.0936   5.7784
 R7S  C26  C  CR16  0  -0.508  18.5847   -9.1708   4.6978
 R7S  C27  C  CR6   0   0.489  18.7394  -10.3705   4.0172
 R7S  N28  N  N     0  -0.480  18.1023  -11.4954   4.3694
 R7S  C29  C  CR16  0  -0.104  17.3085  -11.4300   5.4216
 R7S  C30  C  CR6   0  -0.241  17.0519  -10.2990   6.1864
 R7S  H1   H  HCH3  0   0.239  13.7299  -11.0540  12.8963
 R7S  H2   H  HCH3  0   0.235  14.7517   -9.9454  11.9985
 R7S  H3   H  HCH3  0   0.240  13.4531  -10.8124  11.1750
 R7S  H4   H  HOH1  0   0.452  13.9790  -13.4613  12.2315
 R7S  H5   H  HCH3  0   0.235  15.6250  -12.4282  13.7413
 R7S  H6   H  HCH3  0   0.235  16.8710  -13.0227  12.6392
 R7S  H7   H  HCH3  0   0.234  16.7411  -11.2965  12.9938
 R7S  H8   H  HCH1  0   0.222  16.6840  -12.6696  10.2321
 R7S  H9   H  HCH2  0   0.260  14.4110  -10.9146   9.1746
 R7S  H10  H  HCH2  0   0.271  14.5480  -12.6544   8.9807
 R7S  H11  H  HNH1  0   0.405  16.4909  -12.3229   7.6273
 R7S  H13  H  HCH2  0   0.259  16.3072   -5.5363   6.3818
 R7S  H14  H  HCH2  0   0.254  18.5644   -5.5071   4.2433
 R7S  H15  H  HCH2  0   0.260  17.0202   -6.4744   4.1711
 R7S  H16  H  HCH1  0   0.268  19.1966   -6.6410   6.3636
 R7S  H18  H  HCR5  0   0.306  21.7873   -4.7416  -0.5921
 R7S  H19  H  HCR6  0   0.276  21.9704  -10.8085   1.9751
 R7S  H20  H  HCR6  0   0.271  23.2471   -9.1859   0.6293
 R7S  H21  H  HCR6  0   0.296  18.6637   -8.0782   2.2398
 R7S  H23  H  HCR6  0   0.297  19.1467   -8.2967   4.4096
 R7S  H24  H  HCR6  0   0.256  16.8066  -12.3628   5.6599
 R7S  N14  N  NH1   0  -0.694  17.5004   -7.9252   6.4149
 R7S  N24  N  NH1   0  -0.766  19.5747  -10.5200   2.9422
 R7S  H12  H  HCH2  0   0.261  17.8411   -4.5617   6.4827
 R7S  H17  H  HNH1  0   0.404  16.8287   -7.9253   7.1677
 R7S  H22  H  HNH1  0   0.399  19.7662  -11.4790   2.6945

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
 R7S  C16  N15  aromatic  1.283  0.020  1.283
 R7S  C16  S17  aromatic  1.739  0.020  1.739
 R7S  N15  C20  aromatic  1.376  0.020  1.376
 R7S  S17  C21  aromatic  1.730  0.020  1.730
 R7S  C20  C19  aromatic  1.396  0.020  1.396
 R7S  C20  C21  aromatic  1.403  0.020  1.403
 R7S  C19  C18  aromatic  1.377  0.020  1.377
 R7S  C21  C22  aromatic  1.388  0.020  1.388
 R7S  C18  C23  aromatic  1.408  0.020  1.408
 R7S  C22  C23  aromatic  1.390  0.020  1.390
 R7S  C23  N24  single    1.391  0.020  1.391
 R7S  N24  C27  single    1.369  0.020  1.369
 R7S  C27  N28  aromatic  1.340  0.020  1.340
 R7S  C27  C26  aromatic  1.388  0.020  1.388
 R7S  N28  C29  aromatic  1.320  0.020  1.320
 R7S  C26  C25  aromatic  1.400  0.020  1.400
 R7S  C12  C13  single    1.502  0.020  1.502
 R7S  C12  C11  single    1.497  0.020  1.497
 R7S  C29  C30  aromatic  1.389  0.020  1.389
 R7S  C25  C30  aromatic  1.427  0.020  1.427
 R7S  C25  N14  single    1.345  0.020  1.345
 R7S  C13  N14  single    1.421  0.020  1.421
 R7S  C13  C11  single    1.493  0.020  1.493
 R7S  C30  C10  single    1.480  0.020  1.480
 R7S  C10  N8   single    1.348  0.020  1.348
 R7S  C10  O9   double    1.231  0.020  1.231
 R7S  N8   C7   single    1.443  0.020  1.443
 R7S  C7   C6   single    1.521  0.020  1.521
 R7S  C6   F5   single    1.393  0.020  1.393
 R7S  C6   C4   single    1.535  0.020  1.535
 R7S  O2   C4   single    1.418  0.020  1.418
 R7S  C4   C1   single    1.527  0.020  1.527
 R7S  C4   C3   single    1.528  0.020  1.528
 R7S  C1   H1   single    0.970  0.020  1.090
 R7S  C1   H2   single    0.970  0.020  1.090
 R7S  C1   H3   single    0.970  0.020  1.090
 R7S  O2   H4   single    0.850  0.020  0.980
 R7S  C3   H5   single    0.970  0.020  1.090
 R7S  C3   H6   single    0.970  0.020  1.090
 R7S  C3   H7   single    0.970  0.020  1.090
 R7S  C6   H8   single    0.970  0.020  1.090
 R7S  C7   H9   single    0.970  0.020  1.090
 R7S  C7   H10  single    0.970  0.020  1.090
 R7S  N8   H11  single    0.860  0.020  1.020
 R7S  C11  H12  single    0.970  0.020  1.090
 R7S  C11  H13  single    0.970  0.020  1.090
 R7S  C12  H14  single    0.970  0.020  1.090
 R7S  C12  H15  single    0.970  0.020  1.090
 R7S  C13  H16  single    0.970  0.020  1.090
 R7S  N14  H17  single    0.860  0.020  1.020
 R7S  C16  H18  single    0.930  0.020  1.080
 R7S  C18  H19  single    0.930  0.020  1.080
 R7S  C19  H20  single    0.930  0.020  1.080
 R7S  C22  H21  single    0.930  0.020  1.080
 R7S  N24  H22  single    0.860  0.020  1.020
 R7S  C26  H23  single    0.930  0.020  1.080
 R7S  C29  H24  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
 R7S  H3   C1   H2   108.14  3.000
 R7S  H3   C1   H1   107.50  3.000
 R7S  H2   C1   H1   107.09  3.000
 R7S  H3   C1   C4   112.32  3.000
 R7S  H2   C1   C4   111.53  3.000
 R7S  H1   C1   C4   110.05  3.000
 R7S  H4   O2   C4   108.27  3.000
 R7S  H7   C3   H6   108.23  3.000
 R7S  H7   C3   H5   107.25  3.000
 R7S  H6   C3   H5   108.00  3.000
 R7S  H7   C3   C4   111.80  3.000
 R7S  H6   C3   C4   111.21  3.000
 R7S  H5   C3   C4   110.20  3.000
 R7S  C6   C4   C3   109.58  3.000
 R7S  C3   C4   O2   110.32  3.000
 R7S  C6   C4   O2   103.84  3.000
 R7S  C3   C4   C1   109.91  3.000
 R7S  O2   C4   C1   110.97  3.000
 R7S  C6   C4   C1   112.09  3.000
 R7S  H8   C6   F5   106.82  3.000
 R7S  H8   C6   C7   109.00  3.000
 R7S  F5   C6   C7   108.53  3.000
 R7S  H8   C6   C4   108.69  3.000
 R7S  F5   C6   C4   108.43  3.000
 R7S  C7   C6   C4   115.06  3.000
 R7S  H10  C7   H9   107.47  3.000
 R7S  H10  C7   N8   108.91  3.000
 R7S  H9   C7   N8   108.82  3.000
 R7S  H10  C7   C6   108.95  3.000
 R7S  H9   C7   C6   111.17  3.000
 R7S  N8   C7   C6   111.41  3.000
 R7S  H11  N8   C10  119.16  3.000
 R7S  H11  N8   C7   116.38  3.000
 R7S  C10  N8   C7   123.53  3.000
 R7S  C30  C10  O9   121.64  3.000
 R7S  O9   C10  N8   121.71  3.000
 R7S  C30  C10  N8   116.65  3.000
 R7S  H13  C11  H12  114.47  3.000
 R7S  H13  C11  C13  117.50  3.000
 R7S  H12  C11  C13  117.71  3.000
 R7S  H13  C11  C12  117.67  3.000
 R7S  H12  C11  C12  118.73  3.000
 R7S  C13  C11  C12   60.30  3.000
 R7S  H15  C12  H14  114.72  3.000
 R7S  H15  C12  C13  117.41  3.000
 R7S  H14  C12  C13  117.67  3.000
 R7S  H15  C12  C11  117.80  3.000
 R7S  H14  C12  C11  118.66  3.000
 R7S  C13  C12  C11   59.71  3.000
 R7S  H16  C13  N14  115.40  3.000
 R7S  H16  C13  C12  116.29  3.000
 R7S  N14  C13  C12  119.52  3.000
 R7S  H16  C13  C11  116.73  3.000
 R7S  N14  C13  C11  117.69  3.000
 R7S  C12  C13  C11   59.99  3.000
 R7S  C20  N15  C16  110.73  3.000
 R7S  H18  C16  S17  119.64  3.000
 R7S  H18  C16  N15  123.94  3.000
 R7S  S17  C16  N15  116.42  3.000
 R7S  C21  S17  C16   88.71  3.000
 R7S  H19  C18  C23  118.86  3.000
 R7S  H19  C18  C19  119.66  3.000
 R7S  C23  C18  C19  121.48  3.000
 R7S  H20  C19  C20  120.08  3.000
 R7S  H20  C19  C18  120.68  3.000
 R7S  C20  C19  C18  119.24  3.000
 R7S  C21  C20  C19  118.87  3.000
 R7S  C21  C20  N15  115.08  3.000
 R7S  C19  C20  N15  126.05  3.000
 R7S  C22  C21  C20  122.40  3.000
 R7S  C22  C21  S17  128.53  3.000
 R7S  C20  C21  S17  109.06  3.000
 R7S  H21  C22  C23  121.14  3.000
 R7S  H21  C22  C21  120.80  3.000
 R7S  C23  C22  C21  118.05  3.000
 R7S  N24  C23  C22  122.04  3.000
 R7S  N24  C23  C18  117.99  3.000
 R7S  C22  C23  C18  119.92  3.000
 R7S  C30  C25  C26  117.44  3.000
 R7S  C30  C25  N14  122.14  3.000
 R7S  C26  C25  N14  120.40  3.000
 R7S  H23  C26  C27  120.76  3.000
 R7S  H23  C26  C25  119.46  3.000
 R7S  C27  C26  C25  119.78  3.000
 R7S  N28  C27  C26  122.94  3.000
 R7S  C26  C27  N24  123.18  3.000
 R7S  N28  C27  N24  113.87  3.000
 R7S  C29  N28  C27  117.00  3.000
 R7S  H24  C29  C30  119.55  3.000
 R7S  H24  C29  N28  114.24  3.000
 R7S  C30  C29  N28  126.19  3.000
 R7S  C29  C30  C25  116.53  3.000
 R7S  C25  C30  C10  121.50  3.000
 R7S  C29  C30  C10  121.97  3.000
 R7S  H17  N14  C25  116.78  3.000
 R7S  H17  N14  C13  119.36  3.000
 R7S  C25  N14  C13  123.84  3.000
 R7S  H22  N24  C27  114.35  3.000
 R7S  H22  N24  C23  116.79  3.000
 R7S  C27  N24  C23  128.70  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
 R7S  CONST_01  C21  S17  C16  N15    0.00   0.0  0
 R7S  CONST_02  C18  C19  C20  N15  180.00   0.0  0
 R7S  CONST_03  S17  C21  C20  N15    0.00   0.0  0
 R7S  CONST_04  C22  C21  C20  N15  180.00   0.0  0
 R7S  CONST_05  C19  C20  N15  C16  180.00   0.0  0
 R7S  CONST_06  C21  C20  N15  C16    0.00   0.0  0
 R7S  CONST_07  C20  C21  S17  C16    0.00   0.0  0
 R7S  CONST_08  C22  C21  S17  C16  180.00   0.0  0
 R7S  CONST_09  C20  N15  C16  S17    0.00   0.0  0
 R7S  CONST_10  C19  C20  C21  S17  180.00   0.0  0
 R7S  CONST_11  C23  C22  C21  S17  180.00   0.0  0
 R7S  CONST_12  C21  C20  C19  C18    0.00   0.0  0
 R7S  CONST_13  C21  C22  C23  C18    0.00   0.0  0
 R7S  CONST_14  C22  C21  C20  C19    0.00   0.0  0
 R7S  CONST_15  C22  C23  C18  C19    0.00   0.0  0
 R7S  CONST_16  C23  C18  C19  C20    0.00   0.0  0
 R7S  CONST_17  C23  C22  C21  C20    0.00   0.0  0
 R7S  CONST_18  N28  C27  C26  C25    0.00   0.0  0
 R7S  CONST_19  N28  C29  C30  C25    0.00   0.0  0
 R7S  CONST_20  C29  N28  C27  C26    0.00   0.0  0
 R7S  CONST_21  C29  C30  C25  C26    0.00   0.0  0
 R7S  CONST_22  C30  C29  N28  C27    0.00   0.0  0
 R7S  CONST_23  C30  C25  C26  C27    0.00   0.0  0
 R7S  CONST_24  N28  C29  C30  C10  180.00   0.0  0
 R7S  CONST_25  C26  C25  C30  C10  180.00   0.0  0
 R7S  CONST_26  C27  C26  C25  N14  180.00   0.0  0
 R7S  CONST_27  C29  C30  C25  N14  180.00   0.0  0
 R7S  CONST_28  N24  C23  C18  C19  180.00   0.0  0
 R7S  CONST_29  N24  C23  C22  C21  180.00   0.0  0
 R7S  CONST_30  C29  N28  C27  N24  180.00   0.0  0
 R7S  CONST_31  C25  C26  C27  N24  180.00   0.0  0
 R7S  CONST_32  C26  C25  N14  C13    0.00   0.0  0
 R7S  CONST_33  C30  C25  N14  C13  180.00   0.0  0
 R7S  CONST_34  H20  C19  C20  N15    0.00   0.0  0
 R7S  CONST_35  H21  C22  C21  S17    0.00   0.0  0
 R7S  CONST_36  H18  C16  N15  C20  180.00   0.0  0
 R7S  CONST_37  H19  C18  C19  C20  180.00   0.0  0
 R7S  CONST_38  H24  C29  C30  C25  180.00   0.0  0
 R7S  CONST_39  H23  C26  C27  N28  180.00   0.0  0
 R7S  CONST_40  H17  N14  C25  C26  180.00   0.0  0
 R7S  CONST_41  C30  C10  N8   C7   180.00   0.0  0
 R7S  CONST_42  H11  N8   C10  C30    0.00   0.0  0
 R7S  CONST_43  O9   C10  N8   C7     0.00   0.0  0
 R7S  Var_01    N14  C13  C12  C11  106.84  30.0  1
 R7S  Var_02    C25  N14  C13  C11  140.59  30.0  3
 R7S  Var_03    C27  N24  C23  C18  143.78  30.0  2
 R7S  Var_04    N28  C27  N24  C23  171.36  30.0  2
 R7S  Var_05    C29  C30  C10  N8    21.58  30.0  2
 R7S  Var_06    C10  N8   C7   C6   -98.85  30.0  2
 R7S  Var_07    H5   C3   C4   C1    60.51  30.0  3
 R7S  Var_08    H1   C1   C4   O2    67.48  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
 R7S  chir_01  C6   C7   F5   C4   negativ
 R7S  chir_02  C13  C12  N14  C11  both

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
 R7S  plan-1  C10  0.020
 R7S  plan-1  C25  0.020
 R7S  plan-1  C26  0.020
 R7S  plan-1  C27  0.020
 R7S  plan-1  N28  0.020
 R7S  plan-1  C29  0.020
 R7S  plan-1  C30  0.020
 R7S  plan-1  H23  0.020
 R7S  plan-1  H24  0.020
 R7S  plan-1  N14  0.020
 R7S  plan-1  N24  0.020
 R7S  plan-2  N15  0.020
 R7S  plan-2  C16  0.020
 R7S  plan-2  S17  0.020
 R7S  plan-2  C18  0.020
 R7S  plan-2  C19  0.020
 R7S  plan-2  C20  0.020
 R7S  plan-2  C21  0.020
 R7S  plan-2  C22  0.020
 R7S  plan-2  C23  0.020
 R7S  plan-2  H18  0.020
 R7S  plan-2  H19  0.020
 R7S  plan-2  H20  0.020
 R7S  plan-2  H21  0.020
 R7S  plan-2  N24  0.020
 R7S  plan-3  C13  0.020
 R7S  plan-3  C25  0.020
 R7S  plan-3  N14  0.020
 R7S  plan-3  H17  0.020
 R7S  plan-4  C7   0.020
 R7S  plan-4  N8   0.020
 R7S  plan-4  O9   0.020
 R7S  plan-4  C10  0.020
 R7S  plan-4  C30  0.020
 R7S  plan-4  H11  0.020

