# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 21:19:24 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4
#
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
 KZT  KZT  ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide  ligand  59  32  .  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_KZT
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
 KZT  O3   O  OS    0  -0.656  -1.9674  -1.4721   1.6709
 KZT  C4   C  CH3   0  -0.442  -0.8689   5.5761  -0.6714
 KZT  C5   C  CR6   0   0.270  -0.2034   2.0306  -0.2102
 KZT  C6   C  C     0   0.542   2.1547   1.5156   0.1178
 KZT  N1   N  N     0  -0.436   6.4624  -1.0763   0.9359
 KZT  C7   C  CH2   0  -0.732   3.5297   1.7548  -0.4792
 KZT  C8   C  CR6   0   0.263   4.5380   0.7603   0.0062
 KZT  N2   N  N     0  -0.581  -3.3923  -1.2626  -0.3626
 KZT  C9   C  CR16  0  -0.409   5.5525   1.1380   0.8412
 KZT  C10  C  CR16  0  -0.073   6.4915   0.1818   1.2779
 KZT  C11  C  CR66  0   0.196   5.4689  -1.4855   0.1090
 KZT  C12  C  CR66  0   0.062   4.4767  -0.6033  -0.3908
 KZT  C13  C  CR16  0  -0.331   3.4793  -1.1188  -1.2501
 KZT  C14  C  CR16  0  -0.245   3.4677  -2.4441  -1.5925
 KZT  C15  C  CR16  0  -0.261   4.4534  -3.3183  -1.0932
 KZT  S    S  S     0   1.384  -2.9591  -0.5969   1.0615
 KZT  O    O  OS    0  -0.649  -4.1502  -0.2368   1.8186
 KZT  C23  C  CH2   0  -0.313  -4.5472  -0.7245  -1.0681
 KZT  C22  C  CH2   0  -0.429  -5.9089  -1.2426  -0.5980
 KZT  C21  C  CH2   0  -0.435  -5.9023  -2.6612  -0.0307
 KZT  C20  C  CH2   0  -0.446  -5.0955  -3.6981  -0.8186
 KZT  C19  C  CH2   0  -0.425  -3.6130  -3.7464  -0.4520
 KZT  C18  C  CH2   0  -0.298  -2.8188  -2.5138  -0.8474
 KZT  C    C  CR6   0  -0.208  -2.1601   0.9164   0.6157
 KZT  C17  C  CR16  0  -0.257  -0.8376   0.8709   0.1875
 KZT  C3   C  CR6   0   0.375  -0.9047   3.2515  -0.2037
 KZT  O1   O  O2    0  -0.455  -0.2160   4.3186  -0.6154
 KZT  C2   C  CR16  0  -0.382  -2.2306   3.2784   0.2158
 KZT  C1   C  CR16  0  -0.241  -2.8552   2.1132   0.6355
 KZT  O2   O  O     0  -0.445   1.9922   0.9386   1.1738
 KZT  C16  C  CR16  0  -0.287   5.4331  -2.8489  -0.2619
 KZT  H1   H  HCH3  0   0.268  -0.1367   6.2827  -1.0515
 KZT  H2   H  HCH3  0   0.239  -1.7279   5.5541  -1.3452
 KZT  H3   H  HCH3  0   0.239  -1.1981   5.9023   0.3173
 KZT  H4   H  HCH2  0   0.299   3.4795   1.7615  -1.5709
 KZT  H5   H  HCH2  0   0.325   3.8381   2.7625  -0.1868
 KZT  H6   H  HCR6  0   0.269   5.6468   2.1634   1.1743
 KZT  H7   H  HCR6  0   0.266   7.2946   0.4920   1.9385
 KZT  H8   H  HCR6  0   0.251   2.7160  -0.4664  -1.6543
 KZT  H9   H  HCR6  0   0.266   2.6978  -2.8245  -2.2506
 KZT  H10  H  HCR6  0   0.264   4.4334  -4.3634  -1.3728
 KZT  H11  H  HCH2  0   0.263  -4.5258   0.3682  -1.0365
 KZT  H12  H  HCH2  0   0.257  -4.3935  -0.9867  -2.1159
 KZT  H13  H  HCH2  0   0.233  -6.3256  -0.5709   0.1538
 KZT  H14  H  HCH2  0   0.227  -6.5818  -1.1947  -1.4581
 KZT  H15  H  HCH2  0   0.217  -5.5347  -2.6376   0.9991
 KZT  H16  H  HCH2  0   0.233  -6.9419  -2.9901   0.0373
 KZT  H17  H  HCH2  0   0.236  -5.5147  -4.6875  -0.6210
 KZT  H18  H  HCH2  0   0.218  -5.2135  -3.5349  -1.8960
 KZT  H19  H  HCH2  0   0.222  -3.5155  -3.9069   0.6259
 KZT  H20  H  HCH2  0   0.234  -3.1443  -4.6079  -0.9362
 KZT  H21  H  HCH2  0   0.245  -2.7830  -2.4284  -1.9363
 KZT  H22  H  HCH2  0   0.264  -1.7866  -2.6050  -0.5130
 KZT  H23  H  HCR6  0   0.284  -0.2975  -0.0652   0.1541
 KZT  H24  H  HCR6  0   0.298  -2.7903   4.2027   0.2419
 KZT  H25  H  HCR6  0   0.287  -3.8813   2.1592   0.9730
 KZT  H26  H  HNH1  0   0.415   1.3767   2.5673  -1.4393
 KZT  H27  H  HCR6  0   0.262   6.1987  -3.5065   0.1296
 KZT  N    N  NH1   0  -0.732   1.1376   2.0201  -0.6257

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
 KZT  O    S    double    1.457  0.020  1.457
 KZT  C4   O1   single    1.418  0.020  1.418
 KZT  C7   C6   single    1.518  0.020  1.518
 KZT  C7   C8   single    1.497  0.020  1.497
 KZT  O1   C3   single    1.335  0.020  1.335
 KZT  N    C5   single    1.404  0.020  1.404
 KZT  N    C6   single    1.357  0.020  1.357
 KZT  C5   C3   aromatic  1.408  0.020  1.408
 KZT  C5   C17  aromatic  1.380  0.020  1.380
 KZT  C3   C2   aromatic  1.391  0.020  1.391
 KZT  C17  C    aromatic  1.391  0.020  1.391
 KZT  S    C    single    1.768  0.020  1.768
 KZT  S    O3   double    1.456  0.020  1.456
 KZT  S    N2   single    1.631  0.020  1.631
 KZT  C2   C1   aromatic  1.387  0.020  1.387
 KZT  C9   C8   aromatic  1.367  0.020  1.367
 KZT  C9   C10  aromatic  1.410  0.020  1.410
 KZT  C    C1   aromatic  1.384  0.020  1.384
 KZT  C6   O2   double    1.214  0.020  1.214
 KZT  C8   C12  aromatic  1.422  0.020  1.422
 KZT  C10  N1   aromatic  1.304  0.020  1.304
 KZT  C23  N2   single    1.456  0.020  1.456
 KZT  C23  C22  single    1.531  0.020  1.531
 KZT  N2   C18  single    1.459  0.020  1.459
 KZT  C22  C21  single    1.528  0.020  1.528
 KZT  C12  C13  aromatic  1.414  0.020  1.414
 KZT  C12  C11  aromatic  1.419  0.020  1.419
 KZT  N1   C11  aromatic  1.356  0.020  1.356
 KZT  C13  C14  aromatic  1.369  0.020  1.369
 KZT  C11  C16  aromatic  1.413  0.020  1.413
 KZT  C18  C19  single    1.519  0.020  1.519
 KZT  C21  C20  single    1.532  0.020  1.532
 KZT  C19  C20  single    1.528  0.020  1.528
 KZT  C14  C15  aromatic  1.409  0.020  1.409
 KZT  C16  C15  aromatic  1.368  0.020  1.368
 KZT  C4   H1   single    0.970  0.020  1.090
 KZT  C4   H2   single    0.970  0.020  1.090
 KZT  C4   H3   single    0.970  0.020  1.090
 KZT  C7   H4   single    0.970  0.020  1.090
 KZT  C7   H5   single    0.970  0.020  1.090
 KZT  C9   H6   single    0.930  0.020  1.080
 KZT  C10  H7   single    0.930  0.020  1.080
 KZT  C13  H8   single    0.930  0.020  1.080
 KZT  C14  H9   single    0.930  0.020  1.080
 KZT  C15  H10  single    0.930  0.020  1.080
 KZT  C23  H11  single    0.970  0.020  1.090
 KZT  C23  H12  single    0.970  0.020  1.090
 KZT  C22  H13  single    0.970  0.020  1.090
 KZT  C22  H14  single    0.970  0.020  1.090
 KZT  C21  H15  single    0.970  0.020  1.090
 KZT  C21  H16  single    0.970  0.020  1.090
 KZT  C20  H17  single    0.970  0.020  1.090
 KZT  C20  H18  single    0.970  0.020  1.090
 KZT  C19  H19  single    0.970  0.020  1.090
 KZT  C19  H20  single    0.970  0.020  1.090
 KZT  C18  H21  single    0.970  0.020  1.090
 KZT  C18  H22  single    0.970  0.020  1.090
 KZT  C17  H23  single    0.930  0.020  1.080
 KZT  C2   H24  single    0.930  0.020  1.080
 KZT  C1   H25  single    0.930  0.020  1.080
 KZT  N    H26  single    0.860  0.020  1.020
 KZT  C16  H27  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
 KZT  H3   C4   H2   109.13  3.000
 KZT  H3   C4   H1   109.01  3.000
 KZT  H2   C4   H1   109.12  3.000
 KZT  H3   C4   O1   111.59  3.000
 KZT  H2   C4   O1   111.63  3.000
 KZT  H1   C4   O1   106.28  3.000
 KZT  N    C5   C3   118.93  3.000
 KZT  C3   C5   C17  119.89  3.000
 KZT  N    C5   C17  121.19  3.000
 KZT  O2   C6   N    123.56  3.000
 KZT  O2   C6   C7   122.56  3.000
 KZT  N    C6   C7   113.88  3.000
 KZT  C11  N1   C10  117.87  3.000
 KZT  H5   C7   H4   105.92  3.000
 KZT  H5   C7   C8   109.60  3.000
 KZT  H4   C7   C8   111.03  3.000
 KZT  H5   C7   C6   107.18  3.000
 KZT  H4   C7   C6   110.62  3.000
 KZT  C8   C7   C6   112.20  3.000
 KZT  C12  C8   C9   117.88  3.000
 KZT  C12  C8   C7   121.17  3.000
 KZT  C9   C8   C7   120.95  3.000
 KZT  C18  N2   C23  117.87  3.000
 KZT  C18  N2   S    122.40  3.000
 KZT  C23  N2   S    118.88  3.000
 KZT  H6   C9   C10  119.30  3.000
 KZT  H6   C9   C8   120.96  3.000
 KZT  C10  C9   C8   119.74  3.000
 KZT  H7   C10  C9   119.19  3.000
 KZT  H7   C10  N1   116.87  3.000
 KZT  C9   C10  N1   123.94  3.000
 KZT  C16  C11  C12  119.32  3.000
 KZT  C16  C11  N1   118.01  3.000
 KZT  C12  C11  N1   122.66  3.000
 KZT  C13  C12  C11  118.74  3.000
 KZT  C11  C12  C8   117.90  3.000
 KZT  C13  C12  C8   123.36  3.000
 KZT  H8   C13  C14  118.96  3.000
 KZT  H8   C13  C12  120.31  3.000
 KZT  C14  C13  C12  120.73  3.000
 KZT  H9   C14  C15  119.68  3.000
 KZT  H9   C14  C13  119.91  3.000
 KZT  C15  C14  C13  120.40  3.000
 KZT  H10  C15  C16  120.12  3.000
 KZT  H10  C15  C14  119.65  3.000
 KZT  C16  C15  C14  120.23  3.000
 KZT  C    S    O    106.79  3.000
 KZT  C    S    N2   104.43  3.000
 KZT  O    S    N2   109.74  3.000
 KZT  N2   S    O3   107.52  3.000
 KZT  C    S    O3   108.18  3.000
 KZT  O    S    O3   119.20  3.000
 KZT  H12  C23  H11  105.38  3.000
 KZT  H12  C23  C22  109.81  3.000
 KZT  H11  C23  C22  110.29  3.000
 KZT  H12  C23  N2   105.35  3.000
 KZT  H11  C23  N2   109.86  3.000
 KZT  C22  C23  N2   115.57  3.000
 KZT  H14  C22  H13  106.27  3.000
 KZT  H14  C22  C21  109.60  3.000
 KZT  H13  C22  C21  108.51  3.000
 KZT  H14  C22  C23  106.93  3.000
 KZT  H13  C22  C23  110.06  3.000
 KZT  C21  C22  C23  115.11  3.000
 KZT  H16  C21  H15  105.53  3.000
 KZT  H16  C21  C20  109.23  3.000
 KZT  H15  C21  C20  108.78  3.000
 KZT  H16  C21  C22  107.37  3.000
 KZT  H15  C21  C22  109.33  3.000
 KZT  C20  C21  C22  116.09  3.000
 KZT  H18  C20  H17  105.74  3.000
 KZT  H18  C20  C19  110.18  3.000
 KZT  H17  C20  C19  107.47  3.000
 KZT  H18  C20  C21  110.37  3.000
 KZT  H17  C20  C21  108.53  3.000
 KZT  C19  C20  C21  114.15  3.000
 KZT  H20  C19  H19  106.41  3.000
 KZT  H20  C19  C18  107.46  3.000
 KZT  H19  C19  C18  109.20  3.000
 KZT  H20  C19  C20  109.54  3.000
 KZT  H19  C19  C20  109.11  3.000
 KZT  C18  C19  C20  114.79  3.000
 KZT  H22  C18  H21  106.35  3.000
 KZT  H22  C18  C19  110.35  3.000
 KZT  H21  C18  C19  109.87  3.000
 KZT  H22  C18  N2   110.02  3.000
 KZT  H21  C18  N2   106.08  3.000
 KZT  C19  C18  N2   113.82  3.000
 KZT  C1   C    C17  120.68  3.000
 KZT  C1   C    S    120.62  3.000
 KZT  C17  C    S    118.64  3.000
 KZT  H23  C17  C    120.85  3.000
 KZT  H23  C17  C5   119.28  3.000
 KZT  C    C17  C5   119.88  3.000
 KZT  C2   C3   O1   124.70  3.000
 KZT  C2   C3   C5   119.54  3.000
 KZT  O1   C3   C5   115.76  3.000
 KZT  C3   O1   C4   118.91  3.000
 KZT  H24  C2   C1   118.55  3.000
 KZT  H24  C2   C3   121.16  3.000
 KZT  C1   C2   C3   120.29  3.000
 KZT  H25  C1   C2   119.08  3.000
 KZT  H25  C1   C    121.19  3.000
 KZT  C2   C1   C    119.72  3.000
 KZT  H27  C16  C15  121.18  3.000
 KZT  H27  C16  C11  118.25  3.000
 KZT  C15  C16  C11  120.57  3.000
 KZT  H26  N    C6   117.76  3.000
 KZT  H26  N    C5   117.43  3.000
 KZT  C6   N    C5   123.82  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
 KZT  CONST_01  C1   C2   C3   C5      0.00   0.0  0
 KZT  CONST_02  C1   C    C17  C5      0.00   0.0  0
 KZT  CONST_03  C8   C9   C10  N1      0.00   0.0  0
 KZT  CONST_04  C8   C12  C11  N1      0.00   0.0  0
 KZT  CONST_05  C13  C12  C11  N1    180.00   0.0  0
 KZT  CONST_06  C15  C16  C11  N1    180.00   0.0  0
 KZT  CONST_07  C14  C13  C12  C8    180.00   0.0  0
 KZT  CONST_08  C16  C11  C12  C8    180.00   0.0  0
 KZT  CONST_09  C13  C12  C8   C9    180.00   0.0  0
 KZT  CONST_10  C11  C12  C8   C9      0.00   0.0  0
 KZT  CONST_11  C11  N1   C10  C9      0.00   0.0  0
 KZT  CONST_12  C12  C8   C9   C10     0.00   0.0  0
 KZT  CONST_13  C12  C11  N1   C10     0.00   0.0  0
 KZT  CONST_14  C16  C11  N1   C10   180.00   0.0  0
 KZT  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 KZT  CONST_16  C14  C15  C16  C11     0.00   0.0  0
 KZT  CONST_17  C15  C14  C13  C12     0.00   0.0  0
 KZT  CONST_18  C15  C16  C11  C12     0.00   0.0  0
 KZT  CONST_19  C16  C11  C12  C13     0.00   0.0  0
 KZT  CONST_20  C16  C15  C14  C13     0.00   0.0  0
 KZT  CONST_21  C3   C5   C17  C       0.00   0.0  0
 KZT  CONST_22  C3   C2   C1   C       0.00   0.0  0
 KZT  CONST_23  C2   C3   C5   C17     0.00   0.0  0
 KZT  CONST_24  C2   C1   C    C17     0.00   0.0  0
 KZT  CONST_25  S    C    C17  C5    180.00   0.0  0
 KZT  CONST_26  C10  C9   C8   C7    180.00   0.0  0
 KZT  CONST_27  C13  C12  C8   C7      0.00   0.0  0
 KZT  CONST_28  C11  C12  C8   C7    180.00   0.0  0
 KZT  CONST_29  C2   C1   C    S     180.00   0.0  0
 KZT  CONST_30  N    C5   C17  C     180.00   0.0  0
 KZT  CONST_31  O1   C3   C5   C17   180.00   0.0  0
 KZT  CONST_32  C1   C2   C3   O1    180.00   0.0  0
 KZT  CONST_33  N    C5   C3   C2    180.00   0.0  0
 KZT  CONST_34  H24  C2   C3   C5    180.00   0.0  0
 KZT  CONST_35  H6   C9   C10  N1    180.00   0.0  0
 KZT  CONST_36  H27  C16  C11  N1      0.00   0.0  0
 KZT  CONST_37  H7   C10  C9   C8    180.00   0.0  0
 KZT  CONST_38  H8   C13  C12  C8      0.00   0.0  0
 KZT  CONST_39  H10  C15  C16  C11   180.00   0.0  0
 KZT  CONST_40  H9   C14  C13  C12   180.00   0.0  0
 KZT  CONST_41  H25  C1   C    C17   180.00   0.0  0
 KZT  CONST_42  H23  C17  C5   C3    180.00   0.0  0
 KZT  CONST_46  C7   C6   N    C5    180.00   0.0  0
 KZT  CONST_47  O2   C6   N    C5      0.00   0.0  0
 KZT  Var_01    C17  C    S    N2    -79.90  30.0  2
 KZT  Var_02    C5   C3   O1   C4    178.25  30.0  2
 KZT  Var_03    C9   C8   C7   C6   -110.73  30.0  2
 KZT  Var_04    N    C6   C7   C8   -156.49  30.0  3
 KZT  Var_05    H1   C4   O1   C3   -178.63  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
 KZT  plan-1  C5   0.020
 KZT  plan-1  S    0.020
 KZT  plan-1  C    0.020
 KZT  plan-1  C17  0.020
 KZT  plan-1  C3   0.020
 KZT  plan-1  O1   0.020
 KZT  plan-1  C2   0.020
 KZT  plan-1  C1   0.020
 KZT  plan-1  H23  0.020
 KZT  plan-1  H24  0.020
 KZT  plan-1  H25  0.020
 KZT  plan-1  N    0.020
 KZT  plan-2  N1   0.020
 KZT  plan-2  C7   0.020
 KZT  plan-2  C8   0.020
 KZT  plan-2  C9   0.020
 KZT  plan-2  C10  0.020
 KZT  plan-2  C11  0.020
 KZT  plan-2  C12  0.020
 KZT  plan-2  C13  0.020
 KZT  plan-2  C14  0.020
 KZT  plan-2  C15  0.020
 KZT  plan-2  C16  0.020
 KZT  plan-2  H6   0.020
 KZT  plan-2  H7   0.020
 KZT  plan-2  H8   0.020
 KZT  plan-2  H9   0.020
 KZT  plan-2  H10  0.020
 KZT  plan-2  H27  0.020
 KZT  plan-3  C5   0.020
 KZT  plan-3  C6   0.020
 KZT  plan-3  C7   0.020
 KZT  plan-3  O2   0.020
 KZT  plan-3  H26  0.020
 KZT  plan-3  N    0.020

