# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 14:30:09 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4
#
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
 K21  K21  4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine  ligand  62  30  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K21
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
 K21  C1    C  CR6   0   0.396   1.3141  -1.5184  -5.4653
 K21  C2    C  CR16  0  -0.389   0.0333  -1.2160  -4.9962
 K21  C3    C  CR6   0   0.218  -0.3137   0.0727  -4.6351
 K21  C4    C  CR6   0  -0.208   0.6500   1.0898  -4.7120
 K21  C5    C  CR16  0  -0.230   1.9252   0.7827  -5.1648
 K21  C6    C  CR16  0  -0.389   2.2664  -0.5079  -5.5499
 K21  C10   C  CH2   0  -0.420  -1.7078   0.3727  -4.1538
 K21  N11   N  NT    0  -0.450  -1.7480   0.7370  -2.7464
 K21  C12   C  CH2   0  -0.318  -1.6745   2.1486  -2.4316
 K21  C13   C  CH2   0  -0.557  -0.2907   2.7462  -2.6326
 K21  S14   S  S2    0  -0.005   0.2675   2.7821  -4.3621
 K21  C21   C  C     0   0.595  -1.6570  -0.2553  -1.8259
 K21  C22   C  CH2   0  -0.628  -1.6038   0.1437  -0.3652
 K21  O23   O  O     0  -0.491  -1.6343  -1.4301  -2.1641
 K21  C24   C  CH2   0  -0.241  -1.5271  -1.0602   0.5625
 K21  N27   N  NT    0  -0.423  -1.5425  -0.6674   1.9602
 K21  C30   C  CH2   0  -0.281  -1.9595  -1.7704   2.8091
 K21  C31   C  CH2   0  -0.425  -2.0792  -1.3396   4.2617
 K21  C32   C  CH1   0  -0.233  -0.7614  -0.7718   4.7774
 K21  C33   C  CH2   0  -0.417  -0.3102   0.3399   3.8380
 K21  C34   C  CH2   0  -0.284  -0.2599  -0.1413   2.3957
 K21  C43   C  CH2   0  -0.501  -0.8860  -0.3083   6.2320
 K21  C45   C  CR16  0  -0.317   0.7235   1.4720   7.0243
 K21  C48   C  CR16  0  -0.241   1.9481   1.8631   7.5526
 K21  C49   C  CR16  0  -0.276   2.8957   0.9095   7.8971
 K21  C50   C  CR16  0  -0.240   2.6082  -0.4376   7.7110
 K21  C51   C  CR16  0  -0.309   1.3840  -0.8217   7.1831
 K21  C52   C  CR6   0   0.142   0.4233   0.1262   6.8299
 K21  O58   O  O2    0  -0.469   1.5339  -2.8019  -5.8001
 K21  C59   C  CH3   0  -0.438   2.8207  -3.1686  -6.2570
 K21  H2    H  HCR6  0   0.259  -0.7013  -2.0084  -4.9230
 K21  H5    H  HCR6  0   0.268   2.6748   1.5614  -5.2217
 K21  H6    H  HCR6  0   0.283   3.2721  -0.6994  -5.8983
 K21  H101  H  HCH2  0   0.276  -2.3609  -0.4801  -4.3322
 K21  H102  H  HCH2  0   0.272  -2.1146   1.2132  -4.7207
 K21  H121  H  HCH2  0   0.282  -1.9827   2.3171  -1.4016
 K21  H122  H  HCH2  0   0.268  -2.3944   2.6792  -3.0577
 K21  H131  H  HCH2  0   0.279   0.4581   2.2380  -2.0232
 K21  H132  H  HCH2  0   0.292  -0.3090   3.7940  -2.3273
 K21  H221  H  HCH2  0   0.267  -0.7509   0.8109  -0.2129
 K21  H222  H  HCH2  0   0.273  -2.4915   0.7285  -0.1071
 K21  H241  H  HCH2  0   0.234  -2.3972  -1.6946   0.3829
 K21  H242  H  HCH2  0   0.199  -0.6441  -1.6741   0.3249
 K21  H301  H  HCH2  0   0.234  -2.9255  -2.1370   2.4529
 K21  H302  H  HCH2  0   0.182  -1.2544  -2.6198   2.7459
 K21  H311  H  HCH2  0   0.213  -2.8651  -0.5819   4.3531
 K21  H312  H  HCH2  0   0.229  -2.3896  -2.1962   4.8664
 K21  H32   H  HCH1  0   0.218  -0.0137  -1.5760   4.7388
 K21  H331  H  HCH2  0   0.211  -1.0086   1.1814   3.9082
 K21  H332  H  HCH2  0   0.234   0.6749   0.7173   4.1225
 K21  H341  H  HCH2  0   0.185   0.5345  -0.9033   2.2906
 K21  H342  H  HCH2  0   0.234   0.0280   0.6945   1.7540
 K21  H431  H  HCH2  0   0.234  -1.6094   0.5109   6.2882
 K21  H432  H  HCH2  0   0.242  -1.3007  -1.1297   6.8249
 K21  H48   H  HCR6  0   0.252   2.1608   2.9149   7.6959
 K21  H49   H  HCR6  0   0.252   3.8487   1.2124   8.3112
 K21  H50   H  HCR6  0   0.251   3.3378  -1.1905   7.9817
 K21  H51   H  HCR6  0   0.244   1.1670  -1.8755   7.0485
 K21  H591  H  HCH3  0   0.261   2.7823  -4.2345  -6.4670
 K21  H592  H  HCH3  0   0.230   3.0946  -2.6394  -7.1732
 K21  H593  H  HCH3  0   0.230   3.5887  -2.9852  -5.5013
 K21  H45   H  HCR6  0   0.244  -0.0108   2.2257   6.7638

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
 K21  C1   C2    aromatic  1.397  0.020  1.397
 K21  C1   C6    aromatic  1.391  0.020  1.391
 K21  C1   O58   single    1.344  0.020  1.344
 K21  C2   C3    aromatic  1.383  0.020  1.383
 K21  C2   H2    single    0.930  0.020  1.080
 K21  C3   C4    aromatic  1.403  0.020  1.403
 K21  C3   C10   single    1.505  0.020  1.505
 K21  C4   C5    aromatic  1.388  0.020  1.388
 K21  C4   S14   single    1.770  0.020  1.770
 K21  C5   C6    aromatic  1.389  0.020  1.389
 K21  C5   H5    single    0.930  0.020  1.080
 K21  C6   H6    single    0.930  0.020  1.080
 K21  C10  N11   single    1.454  0.020  1.454
 K21  C10  H101  single    0.970  0.020  1.090
 K21  C10  H102  single    0.970  0.020  1.090
 K21  N11  C12   single    1.448  0.020  1.448
 K21  N11  C21   single    1.357  0.020  1.357
 K21  C12  C13   single    1.521  0.020  1.521
 K21  C12  H121  single    0.970  0.020  1.090
 K21  C12  H122  single    0.970  0.020  1.090
 K21  C13  S14   single    1.818  0.020  1.818
 K21  C13  H131  single    0.970  0.020  1.090
 K21  C13  H132  single    0.970  0.020  1.090
 K21  C21  C22   single    1.515  0.020  1.515
 K21  C21  O23   double    1.223  0.020  1.223
 K21  C22  C24   single    1.522  0.020  1.522
 K21  C22  H221  single    0.970  0.020  1.090
 K21  C22  H222  single    0.970  0.020  1.090
 K21  C24  N27   single    1.452  0.020  1.452
 K21  C24  H241  single    0.970  0.020  1.090
 K21  C24  H242  single    0.970  0.020  1.090
 K21  N27  C30   single    1.453  0.020  1.453
 K21  N27  C34   single    1.453  0.020  1.453
 K21  C30  C31   single    1.520  0.020  1.520
 K21  C30  H301  single    0.970  0.020  1.090
 K21  C30  H302  single    0.970  0.020  1.090
 K21  C31  C32   single    1.525  0.020  1.525
 K21  C31  H311  single    0.970  0.020  1.090
 K21  C31  H312  single    0.970  0.020  1.090
 K21  C32  C33   single    1.524  0.020  1.524
 K21  C32  C43   single    1.532  0.020  1.532
 K21  C32  H32   single    0.970  0.020  1.090
 K21  C33  C34   single    1.521  0.020  1.521
 K21  C33  H331  single    0.970  0.020  1.090
 K21  C33  H332  single    0.970  0.020  1.090
 K21  C34  H341  single    0.970  0.020  1.090
 K21  C34  H342  single    0.970  0.020  1.090
 K21  C43  C52   single    1.503  0.020  1.503
 K21  C43  H431  single    0.970  0.020  1.090
 K21  C43  H432  single    0.970  0.020  1.090
 K21  C45  C48   aromatic  1.390  0.020  1.390
 K21  C45  C52   aromatic  1.393  0.020  1.393
 K21  C45  H45   single    0.930  0.020  1.080
 K21  C48  C49   aromatic  1.388  0.020  1.388
 K21  C48  H48   single    0.930  0.020  1.080
 K21  C49  C50   aromatic  1.390  0.020  1.390
 K21  C49  H49   single    0.930  0.020  1.080
 K21  C50  C51   aromatic  1.387  0.020  1.387
 K21  C50  H50   single    0.930  0.020  1.080
 K21  C51  C52   aromatic  1.395  0.020  1.395
 K21  C51  H51   single    0.930  0.020  1.080
 K21  O58  C59   single    1.414  0.020  1.414
 K21  C59  H591  single    0.970  0.020  1.090
 K21  C59  H592  single    0.970  0.020  1.090
 K21  C59  H593  single    0.970  0.020  1.090

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
 K21  O58   C1   C6    124.50  3.000
 K21  O58   C1   C2    116.11  3.000
 K21  C6    C1   C2    119.39  3.000
 K21  H2    C2   C3    119.61  3.000
 K21  H2    C2   C1    119.09  3.000
 K21  C3    C2   C1    121.30  3.000
 K21  C10   C3   C4    120.61  3.000
 K21  C10   C3   C2    120.12  3.000
 K21  C4    C3   C2    119.27  3.000
 K21  S14   C4   C5    118.34  3.000
 K21  S14   C4   C3    122.26  3.000
 K21  C5    C4   C3    119.25  3.000
 K21  H5    C5   C6    118.92  3.000
 K21  H5    C5   C4    119.63  3.000
 K21  C6    C5   C4    121.44  3.000
 K21  H6    C6   C5    118.82  3.000
 K21  H6    C6   C1    121.84  3.000
 K21  C5    C6   C1    119.33  3.000
 K21  H102  C10  H101  107.11  3.000
 K21  H102  C10  N11   107.41  3.000
 K21  H101  C10  N11   109.76  3.000
 K21  H102  C10  C3    109.41  3.000
 K21  H101  C10  C3    110.31  3.000
 K21  N11   C10  C3    112.64  3.000
 K21  C21   N11  C12   124.20  3.000
 K21  C21   N11  C10   118.14  3.000
 K21  C12   N11  C10   116.94  3.000
 K21  H122  C12  H121  106.31  3.000
 K21  H122  C12  C13   109.47  3.000
 K21  H121  C12  C13   108.78  3.000
 K21  H122  C12  N11   108.40  3.000
 K21  H121  C12  N11   110.02  3.000
 K21  C13   C12  N11   113.61  3.000
 K21  H132  C13  H131  107.60  3.000
 K21  H132  C13  S14   104.61  3.000
 K21  H131  C13  S14   109.26  3.000
 K21  H132  C13  C12   108.97  3.000
 K21  H131  C13  C12   111.58  3.000
 K21  S14   C13  C12   114.39  3.000
 K21  C13   S14  C4    103.62  3.000
 K21  O23   C21  C22   121.27  3.000
 K21  O23   C21  N11   121.09  3.000
 K21  C22   C21  N11   117.64  3.000
 K21  H222  C22  H221  105.90  3.000
 K21  H222  C22  C24   108.66  3.000
 K21  H221  C22  C24   111.01  3.000
 K21  H222  C22  C21   109.86  3.000
 K21  H221  C22  C21   108.81  3.000
 K21  C24   C22  C21   112.40  3.000
 K21  H242  C24  H241  106.24  3.000
 K21  H242  C24  N27   111.53  3.000
 K21  H241  C24  N27   107.88  3.000
 K21  H242  C24  C22   110.48  3.000
 K21  H241  C24  C22   108.62  3.000
 K21  N27   C24  C22   111.85  3.000
 K21  C34   N27  C30   110.68  3.000
 K21  C34   N27  C24   112.15  3.000
 K21  C30   N27  C24   111.10  3.000
 K21  H302  C30  H301  106.70  3.000
 K21  H302  C30  C31   108.82  3.000
 K21  H301  C30  C31   109.69  3.000
 K21  H302  C30  N27   111.52  3.000
 K21  H301  C30  N27   108.54  3.000
 K21  C31   C30  N27   111.46  3.000
 K21  H312  C31  H311  106.98  3.000
 K21  H312  C31  C32   110.49  3.000
 K21  H311  C31  C32   109.52  3.000
 K21  H312  C31  C30   109.20  3.000
 K21  H311  C31  C30   109.41  3.000
 K21  C32   C31  C30   111.15  3.000
 K21  H32   C32  C43   108.07  3.000
 K21  H32   C32  C33   108.11  3.000
 K21  C43   C32  C33   112.88  3.000
 K21  H32   C32  C31   107.68  3.000
 K21  C43   C32  C31   111.32  3.000
 K21  C33   C32  C31   108.61  3.000
 K21  H332  C33  H331  107.02  3.000
 K21  H332  C33  C34   109.05  3.000
 K21  H331  C33  C34   108.95  3.000
 K21  H332  C33  C32   111.00  3.000
 K21  H331  C33  C32   109.39  3.000
 K21  C34   C33  C32   111.32  3.000
 K21  H342  C34  H341  106.38  3.000
 K21  H342  C34  C33   108.88  3.000
 K21  H341  C34  C33   109.38  3.000
 K21  H342  C34  N27   109.49  3.000
 K21  H341  C34  N27   110.86  3.000
 K21  C33   C34  N27   111.68  3.000
 K21  H432  C43  H431  106.47  3.000
 K21  H432  C43  C52   109.36  3.000
 K21  H431  C43  C52   109.81  3.000
 K21  H432  C43  C32   108.55  3.000
 K21  H431  C43  C32   109.21  3.000
 K21  C52   C43  C32   113.22  3.000
 K21  H45   C45  C52   119.50  3.000
 K21  H45   C45  C48   119.51  3.000
 K21  C52   C45  C48   120.99  3.000
 K21  H48   C48  C49   120.04  3.000
 K21  H48   C48  C45   119.79  3.000
 K21  C49   C48  C45   120.17  3.000
 K21  H49   C49  C50   120.30  3.000
 K21  H49   C49  C48   120.26  3.000
 K21  C50   C49  C48   119.44  3.000
 K21  H50   C50  C51   119.82  3.000
 K21  H50   C50  C49   120.07  3.000
 K21  C51   C50  C49   120.11  3.000
 K21  H51   C51  C52   119.42  3.000
 K21  H51   C51  C50   119.53  3.000
 K21  C52   C51  C50   121.06  3.000
 K21  C51   C52  C45   118.22  3.000
 K21  C51   C52  C43   120.27  3.000
 K21  C45   C52  C43   121.50  3.000
 K21  C59   O58  C1    118.49  3.000
 K21  H593  C59  H592  108.80  3.000
 K21  H593  C59  H591  108.84  3.000
 K21  H592  C59  H591  108.77  3.000
 K21  H593  C59  O58   111.87  3.000
 K21  H592  C59  O58   111.92  3.000
 K21  H591  C59  O58   106.54  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
 K21  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 K21  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 K21  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 K21  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 K21  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 K21  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 K21  CONST_07  C50   C49  C48  C45     0.00   0.0  0
 K21  CONST_08  C50   C51  C52  C45     0.00   0.0  0
 K21  CONST_09  C51   C52  C45  C48     0.00   0.0  0
 K21  CONST_10  C51   C50  C49  C48     0.00   0.0  0
 K21  CONST_11  C52   C45  C48  C49     0.00   0.0  0
 K21  CONST_12  C52   C51  C50  C49     0.00   0.0  0
 K21  CONST_13  O58   C1   C2   C3    180.00   0.0  0
 K21  CONST_14  O58   C1   C6   C5    180.00   0.0  0
 K21  CONST_15  C48   C45  C52  C43   180.00   0.0  0
 K21  CONST_16  C50   C51  C52  C43   180.00   0.0  0
 K21  CONST_17  H5    C5   C6   C1    180.00   0.0  0
 K21  CONST_18  H6    C6   C1   C2    180.00   0.0  0
 K21  CONST_19  H2    C2   C3   C4    180.00   0.0  0
 K21  CONST_20  H49   C49  C48  C45   180.00   0.0  0
 K21  CONST_21  H51   C51  C52  C45   180.00   0.0  0
 K21  CONST_22  H50   C50  C49  C48   180.00   0.0  0
 K21  CONST_23  H45   C45  C48  C49   180.00   0.0  0
 K21  CONST_24  H48   C48  C49  C50   180.00   0.0  0
 K21  CONST_25  C22   C21  N11  C10   180.00   0.0  0
 K21  CONST_26  O23   C21  N11  C10     0.00   0.0  0
 K21  CONST_27  C22   C21  N11  C12     0.00   0.0  0
 K21  CONST_28  O23   C21  N11  C12   180.00   0.0  0
 K21  Var_01    N11   C10  C3   C2    112.07  30.0  1
 K21  Var_02    C12   N11  C10  C3     92.95  30.0  1
 K21  Var_03    C12   C13  S14  C4    -73.58  30.0  1
 K21  Var_04    C13   C12  N11  C10   -73.20  30.0  1
 K21  Var_05    S14   C13  C12  N11    66.15  30.0  1
 K21  Var_06    C32   C31  C30  N27   -57.60  30.0  1
 K21  Var_07    C32   C33  C34  N27    56.71  30.0  1
 K21  Var_08    C33   C34  N27  C30   -58.54  30.0  1
 K21  Var_09    C34   N27  C30  C31    58.98  30.0  1
 K21  Var_10    C45   C52  C43  C32   104.90  30.0  2
 K21  Var_11    C30   N27  C24  C22   158.97  30.0  3
 K21  Var_12    C24   C22  C21  N11   179.01  30.0  3
 K21  Var_13    N27   C24  C22  C21  -177.20  30.0  3
 K21  Var_14    H591  C59  O58  C1    179.85  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
 K21  chir_01  C32  C31  C33  C43  negativ

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
 K21  plan-1  C43  0.020
 K21  plan-1  C45  0.020
 K21  plan-1  C48  0.020
 K21  plan-1  C49  0.020
 K21  plan-1  C50  0.020
 K21  plan-1  C51  0.020
 K21  plan-1  C52  0.020
 K21  plan-1  H48  0.020
 K21  plan-1  H49  0.020
 K21  plan-1  H50  0.020
 K21  plan-1  H51  0.020
 K21  plan-1  H45  0.020
 K21  plan-2  C1   0.020
 K21  plan-2  C2   0.020
 K21  plan-2  C3   0.020
 K21  plan-2  C4   0.020
 K21  plan-2  C5   0.020
 K21  plan-2  C6   0.020
 K21  plan-2  C10  0.020
 K21  plan-2  S14  0.020
 K21  plan-2  O58  0.020
 K21  plan-2  H2   0.020
 K21  plan-2  H5   0.020
 K21  plan-2  H6   0.020
 K21  plan-3  C10  0.020
 K21  plan-3  N11  0.020
 K21  plan-3  C12  0.020
 K21  plan-3  C21  0.020
 K21  plan-3  C22  0.020
 K21  plan-3  O23  0.020

