# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 15:01:35 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: (2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O
#
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
 5H0  5H0  "(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate"  ligand  55  29  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5H0
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
 5H0  C10  C  C     0   0.520  122.5266  121.1414  103.8356
 5H0  C13  C  CR6   0   0.142  125.1184  119.2913  104.0132
 5H0  C15  C  CH2   0  -0.269  122.0546  121.7244  100.7259
 5H0  C17  C  CR16  0  -0.260  125.4070  124.4246  103.3784
 5H0  C20  C  CR16  0  -0.254  123.4400  125.7794  103.5998
 5H0  C21  C  CR16  0  -0.244  124.8231  125.6688  103.5549
 5H0  C22  C  CR16  0  -0.371  124.7121  117.3786  102.5804
 5H0  C24  C  CH3   0  -0.526  120.0796  120.7907   99.7166
 5H0  C26  C  CR6   0   0.376  125.3704  116.5437  103.4801
 5H0  C28  C  CH3   0  -0.772  121.9696  119.4000  107.6712
 5H0  C08  C  CH1   0  -0.493  124.9862  120.7508  104.3587
 5H0  C09  C  CH1   0  -0.047  123.6101  121.1571  104.9116
 5H0  C12  C  CR6   0   0.344  123.2228  123.4020  103.2644
 5H0  C14  C  CR6   0  -0.168  124.6167  123.2900  103.2184
 5H0  C16  C  CR16  0  -0.271  122.6465  124.6516  103.4667
 5H0  C18  C  CR16  0  -0.274  124.5943  118.7352  102.8528
 5H0  C19  C  CR16  0  -0.284  125.7840  118.4439  104.8991
 5H0  C23  C  CR16  0  -0.329  125.9116  117.0924  104.6446
 5H0  C25  C  CH3   0  -0.518  121.8595  121.5889   98.3542
 5H0  C29  C  CH3   0  -0.436  124.9773  114.6107  102.1636
 5H0  N06  N  NT    0  -0.546  122.3898  122.2723  103.0976
 5H0  N07  N  NT    0  -0.406  121.1437  121.7665   99.6005
 5H0  O02  O  O2    0  -0.450  123.2926  120.2204  105.9193
 5H0  O03  O  O     0  -0.456  121.8339  120.1572  103.6680
 5H0  O04  O  O2    0  -0.465  125.5383  115.2213  103.3079
 5H0  O05  O  O     0  -0.434  121.5494  121.4747  106.5237
 5H0  S01  S  S2    0   0.071  125.3855  121.7400  102.8677
 5H0  H1   H  HCH2  0   0.211  122.4315  120.7040  100.9105
 5H0  H2   H  HCH2  0   0.235  122.9260  122.3385  100.4832
 5H0  H3   H  HCR6  0   0.273  126.4843  124.3254  103.3556
 5H0  H4   H  HCR6  0   0.269  122.9748  126.7440  103.7529
 5H0  H5   H  HCR6  0   0.267  125.4461  126.5459  103.6673
 5H0  H6   H  HCR6  0   0.278  124.2871  116.9968  101.6621
 5H0  H7   H  HCH3  0   0.236  119.4683  120.9721  100.6005
 5H0  H8   H  HCH3  0   0.235  119.4206  120.8610   98.8508
 5H0  H9   H  HCH3  0   0.193  120.4520  119.7555   99.7725
 5H0  H10  H  HCH3  0   0.265  121.0783  119.6177  108.2523
 5H0  H11  H  HCH3  0   0.275  121.8473  118.4387  107.1716
 5H0  H12  H  HCH3  0   0.276  122.8215  119.3080  108.3459
 5H0  H13  H  HCH1  0   0.320  125.7192  120.9935  105.1314
 5H0  H14  H  HCH1  0   0.303  123.6980  122.1532  105.3532
 5H0  H15  H  HCH2  0   0.264  121.0987  123.3023  101.8282
 5H0  H16  H  HCH2  0   0.261  120.5514  121.7081  102.3080
 5H0  H17  H  HCR6  0   0.278  121.5692  124.7410  103.5256
 5H0  H18  H  HCR6  0   0.267  124.0936  119.3582  102.1231
 5H0  H19  H  HCR6  0   0.256  126.2142  118.8483  105.8076
 5H0  H20  H  HCR6  0   0.261  126.4326  116.4516  105.3450
 5H0  H21  H  HCH3  0   0.233  122.6122  122.3696   98.2366
 5H0  H22  H  HCH3  0   0.192  122.3704  120.6161   98.2820
 5H0  H23  H  HCH3  0   0.232  121.1683  121.6628   97.5135
 5H0  H24  H  HCH3  0   0.259  125.2067  113.5505  102.2358
 5H0  H25  H  HCH3  0   0.228  123.8918  114.7338  102.1260
 5H0  H26  H  HCH3  0   0.228  125.4081  115.0009  101.2378
 5H0  C11  C  CH2   0  -0.342  121.4258  122.2780  102.0005
 5H0  C27  C  C     0   0.567  122.2132  120.4816  106.6667

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
 5H0  C25  N07  single    1.448  0.020  1.448
 5H0  N07  C24  single    1.449  0.020  1.449
 5H0  N07  C15  single    1.448  0.020  1.448
 5H0  C15  C11  single    1.525  0.020  1.525
 5H0  C11  N06  single    1.461  0.020  1.461
 5H0  C22  C18  aromatic  1.389  0.020  1.389
 5H0  C22  C26  aromatic  1.393  0.020  1.393
 5H0  C29  O04  single    1.413  0.020  1.413
 5H0  C18  C13  aromatic  1.389  0.020  1.389
 5H0  N06  C12  single    1.414  0.020  1.414
 5H0  N06  C10  single    1.357  0.020  1.357
 5H0  S01  C14  single    1.765  0.020  1.765
 5H0  S01  C08  single    1.833  0.020  1.833
 5H0  C12  C14  aromatic  1.399  0.020  1.399
 5H0  C12  C16  aromatic  1.391  0.020  1.391
 5H0  C14  C17  aromatic  1.392  0.020  1.392
 5H0  C16  C20  aromatic  1.385  0.020  1.385
 5H0  C17  C21  aromatic  1.386  0.020  1.386
 5H0  C20  C21  aromatic  1.388  0.020  1.388
 5H0  O04  C26  single    1.344  0.020  1.344
 5H0  O03  C10  double    1.215  0.020  1.215
 5H0  C26  C23  aromatic  1.396  0.020  1.396
 5H0  C10  C09  single    1.527  0.020  1.527
 5H0  C13  C08  single    1.506  0.020  1.506
 5H0  C13  C19  aromatic  1.395  0.020  1.395
 5H0  C08  C09  single    1.538  0.020  1.538
 5H0  C09  O02  single    1.412  0.020  1.412
 5H0  C23  C19  aromatic  1.381  0.020  1.381
 5H0  O02  C27  single    1.339  0.020  1.339
 5H0  C27  O05  double    1.203  0.020  1.203
 5H0  C27  C28  single    1.496  0.020  1.496
 5H0  C15  H1   single    0.970  0.020  1.090
 5H0  C15  H2   single    0.970  0.020  1.090
 5H0  C17  H3   single    0.930  0.020  1.080
 5H0  C20  H4   single    0.930  0.020  1.080
 5H0  C21  H5   single    0.930  0.020  1.080
 5H0  C22  H6   single    0.930  0.020  1.080
 5H0  C24  H7   single    0.970  0.020  1.090
 5H0  C24  H8   single    0.970  0.020  1.090
 5H0  C24  H9   single    0.970  0.020  1.090
 5H0  C28  H10  single    0.970  0.020  1.090
 5H0  C28  H11  single    0.970  0.020  1.090
 5H0  C28  H12  single    0.970  0.020  1.090
 5H0  C08  H13  single    0.970  0.020  1.090
 5H0  C09  H14  single    0.970  0.020  1.090
 5H0  C11  H15  single    0.970  0.020  1.090
 5H0  C11  H16  single    0.970  0.020  1.090
 5H0  C16  H17  single    0.930  0.020  1.080
 5H0  C18  H18  single    0.930  0.020  1.080
 5H0  C19  H19  single    0.930  0.020  1.080
 5H0  C23  H20  single    0.930  0.020  1.080
 5H0  C25  H21  single    0.970  0.020  1.090
 5H0  C25  H22  single    0.970  0.020  1.090
 5H0  C25  H23  single    0.970  0.020  1.090
 5H0  C29  H24  single    0.970  0.020  1.090
 5H0  C29  H25  single    0.970  0.020  1.090
 5H0  C29  H26  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
 5H0  O03  C10  N06  122.84  3.000
 5H0  O03  C10  C09  120.66  3.000
 5H0  N06  C10  C09  116.50  3.000
 5H0  C19  C13  C18  117.86  3.000
 5H0  C19  C13  C08  119.02  3.000
 5H0  C18  C13  C08  123.12  3.000
 5H0  H2   C15  H1   106.52  3.000
 5H0  H2   C15  N07  108.21  3.000
 5H0  H1   C15  N07  111.83  3.000
 5H0  H2   C15  C11  108.07  3.000
 5H0  H1   C15  C11  109.67  3.000
 5H0  N07  C15  C11  112.30  3.000
 5H0  H3   C17  C14  119.22  3.000
 5H0  H3   C17  C21  120.30  3.000
 5H0  C14  C17  C21  120.48  3.000
 5H0  H4   C20  C16  119.55  3.000
 5H0  H4   C20  C21  120.27  3.000
 5H0  C16  C20  C21  120.18  3.000
 5H0  H5   C21  C20  120.39  3.000
 5H0  H5   C21  C17  119.91  3.000
 5H0  C20  C21  C17  119.70  3.000
 5H0  H6   C22  C18  118.56  3.000
 5H0  H6   C22  C26  121.51  3.000
 5H0  C18  C22  C26  119.93  3.000
 5H0  H9   C24  H8   107.77  3.000
 5H0  H9   C24  H7   107.75  3.000
 5H0  H8   C24  H7   107.11  3.000
 5H0  H9   C24  N07  112.88  3.000
 5H0  H8   C24  N07  109.69  3.000
 5H0  H7   C24  N07  111.40  3.000
 5H0  O04  C26  C23  116.43  3.000
 5H0  C23  C26  C22  119.10  3.000
 5H0  O04  C26  C22  124.47  3.000
 5H0  H12  C28  H11  107.26  3.000
 5H0  H12  C28  H10  109.09  3.000
 5H0  H11  C28  H10  109.26  3.000
 5H0  H12  C28  C27  110.44  3.000
 5H0  H11  C28  C27  110.36  3.000
 5H0  H10  C28  C27  110.36  3.000
 5H0  H13  C08  S01  108.02  3.000
 5H0  H13  C08  C09  106.70  3.000
 5H0  S01  C08  C09  110.17  3.000
 5H0  H13  C08  C13  108.59  3.000
 5H0  C09  C08  C13  114.66  3.000
 5H0  S01  C08  C13  108.50  3.000
 5H0  H14  C09  O02  109.53  3.000
 5H0  H14  C09  C08  108.31  3.000
 5H0  O02  C09  C08  106.41  3.000
 5H0  H14  C09  C10  110.55  3.000
 5H0  O02  C09  C10  109.66  3.000
 5H0  C08  C09  C10  112.26  3.000
 5H0  N06  C12  C16  119.41  3.000
 5H0  C16  C12  C14  119.31  3.000
 5H0  N06  C12  C14  121.28  3.000
 5H0  S01  C14  C12  120.71  3.000
 5H0  C12  C14  C17  119.78  3.000
 5H0  S01  C14  C17  119.42  3.000
 5H0  H17  C16  C12  119.63  3.000
 5H0  H17  C16  C20  119.84  3.000
 5H0  C12  C16  C20  120.53  3.000
 5H0  H18  C18  C22  117.99  3.000
 5H0  H18  C18  C13  120.48  3.000
 5H0  C22  C18  C13  121.52  3.000
 5H0  H19  C19  C23  118.88  3.000
 5H0  H19  C19  C13  119.69  3.000
 5H0  C23  C19  C13  121.43  3.000
 5H0  H20  C23  C19  120.28  3.000
 5H0  H20  C23  C26  119.56  3.000
 5H0  C19  C23  C26  120.16  3.000
 5H0  H23  C25  H22  107.66  3.000
 5H0  H23  C25  H21  107.80  3.000
 5H0  H22  C25  H21  107.76  3.000
 5H0  H23  C25  N07  109.98  3.000
 5H0  H22  C25  N07  113.21  3.000
 5H0  H21  C25  N07  110.24  3.000
 5H0  H26  C29  H25  108.79  3.000
 5H0  H26  C29  H24  108.74  3.000
 5H0  H25  C29  H24  108.76  3.000
 5H0  H26  C29  O04  112.03  3.000
 5H0  H25  C29  O04  111.92  3.000
 5H0  H24  C29  O04  106.49  3.000
 5H0  C12  N06  C11  118.33  3.000
 5H0  C12  N06  C10  122.84  3.000
 5H0  C11  N06  C10  118.58  3.000
 5H0  C25  N07  C24  110.45  3.000
 5H0  C24  N07  C15  112.34  3.000
 5H0  C25  N07  C15  110.75  3.000
 5H0  C27  O02  C09  116.76  3.000
 5H0  C29  O04  C26  118.64  3.000
 5H0  C14  S01  C08  102.55  3.000
 5H0  H16  C11  H15  107.22  3.000
 5H0  H16  C11  N06  108.43  3.000
 5H0  H15  C11  N06  108.71  3.000
 5H0  H16  C11  C15  112.17  3.000
 5H0  H15  C11  C15  109.45  3.000
 5H0  N06  C11  C15  110.74  3.000
 5H0  O05  C27  O02  122.65  3.000
 5H0  O05  C27  C28  125.93  3.000
 5H0  O02  C27  C28  111.41  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
 5H0  CONST_01  C26  C22  C18  C13     0.00   0.0  0
 5H0  CONST_02  C26  C23  C19  C13     0.00   0.0  0
 5H0  CONST_03  C16  C20  C21  C17     0.00   0.0  0
 5H0  CONST_04  C14  C17  C21  C20     0.00   0.0  0
 5H0  CONST_05  C12  C16  C20  C21     0.00   0.0  0
 5H0  CONST_06  C19  C13  C18  C22     0.00   0.0  0
 5H0  CONST_07  C19  C23  C26  C22     0.00   0.0  0
 5H0  CONST_08  C23  C26  C22  C18     0.00   0.0  0
 5H0  CONST_09  C23  C19  C13  C18     0.00   0.0  0
 5H0  CONST_10  C08  C13  C18  C22   180.00   0.0  0
 5H0  CONST_11  C23  C19  C13  C08   180.00   0.0  0
 5H0  CONST_12  O04  C26  C22  C18   180.00   0.0  0
 5H0  CONST_13  O04  C26  C23  C19   180.00   0.0  0
 5H0  CONST_14  H6   C22  C18  C13   180.00   0.0  0
 5H0  CONST_15  H20  C23  C19  C13   180.00   0.0  0
 5H0  CONST_16  H4   C20  C21  C17   180.00   0.0  0
 5H0  CONST_17  H3   C17  C21  C20   180.00   0.0  0
 5H0  CONST_18  H17  C16  C20  C21   180.00   0.0  0
 5H0  CONST_19  H20  C23  C26  C22   180.00   0.0  0
 5H0  CONST_20  H18  C18  C22  C26   180.00   0.0  0
 5H0  CONST_21  H19  C19  C23  C26   180.00   0.0  0
 5H0  CONST_22  H18  C18  C13  C08     0.00   0.0  0
 5H0  CONST_23  H19  C19  C13  C08     0.00   0.0  0
 5H0  CONST_24  H4   C20  C16  C12   180.00   0.0  0
 5H0  CONST_25  H5   C21  C17  C14   180.00   0.0  0
 5H0  CONST_26  H5   C21  C20  C16   180.00   0.0  0
 5H0  CONST_27  H19  C19  C13  C18   180.00   0.0  0
 5H0  CONST_28  H18  C18  C13  C19   180.00   0.0  0
 5H0  CONST_29  H6   C22  C26  C23   180.00   0.0  0
 5H0  Var_01    C29  O04  C26  C22    -2.21  30.0  2
 5H0  Var_02    C29  O04  C26  C23   178.27  30.0  2
 5H0  Var_03    C09  O02  C27  C28   178.65  30.0  1
 5H0  Var_04    O05  C27  O02  C09    -1.64  30.0  3
 5H0  Var_05    N07  C15  C11  N06  -177.59  30.0  1
 5H0  Var_06    H24  C29  O04  C26  -178.54  30.0  3
 5H0  Var_07    H25  C29  O04  C26   -59.81  30.0  3
 5H0  Var_08    H26  C29  O04  C26    62.69  30.0  3
 5H0  Var_09    H1   C15  C11  N06    57.43  30.0  1
 5H0  Var_10    H2   C15  C11  N06   -58.31  30.0  1
 5H0  Var_11    C11  C15  N07  C24   -71.64  30.0  3
 5H0  Var_12    C25  N07  C15  C11   164.33  30.0  2
 5H0  Var_13    H21  C25  N07  C15   -59.00  30.0  3
 5H0  Var_14    H22  C25  N07  C15    61.79  30.0  3
 5H0  Var_15    H23  C25  N07  C15  -177.73  30.0  3
 5H0  Var_16    H7   C24  N07  C15    61.48  30.0  3
 5H0  Var_17    H8   C24  N07  C15   179.90  30.0  3
 5H0  Var_18    H9   C24  N07  C15   -59.91  30.0  3
 5H0  Var_19    H21  C25  N07  C24   175.90  30.0  3
 5H0  Var_20    H22  C25  N07  C24   -63.31  30.0  3
 5H0  Var_21    H23  C25  N07  C24    57.17  30.0  3
 5H0  Var_22    H1   C15  N07  C24    52.15  30.0  3
 5H0  Var_23    H2   C15  N07  C24   169.16  30.0  3
 5H0  Var_24    H7   C24  N07  C25  -174.32  30.0  3
 5H0  Var_25    H8   C24  N07  C25   -55.91  30.0  3
 5H0  Var_26    H9   C24  N07  C25    64.28  30.0  3
 5H0  Var_27    H1   C15  N07  C25   -71.88  30.0  3
 5H0  Var_28    H2   C15  N07  C25    45.13  30.0  3
 5H0  Var_29    H15  C11  C15  N07   -57.75  30.0  3
 5H0  Var_30    H16  C11  C15  N07    61.13  30.0  3
 5H0  Var_31    H10  C28  C27  O02  -178.72  30.0  3
 5H0  Var_32    H11  C28  C27  O02   -57.85  30.0  3
 5H0  Var_33    H12  C28  C27  O02    60.59  30.0  3
 5H0  Var_34    H10  C28  C27  O05     1.58  30.0  3
 5H0  Var_35    H11  C28  C27  O05   122.45  30.0  3
 5H0  Var_36    H12  C28  C27  O05  -119.12  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
 5H0  chir_01  C08  S01  C13  C09  positiv
 5H0  chir_02  C09  O02  C08  C10  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
 5H0  plan-1  C13  0.020
 5H0  plan-1  C22  0.020
 5H0  plan-1  C26  0.020
 5H0  plan-1  C08  0.020
 5H0  plan-1  C18  0.020
 5H0  plan-1  C19  0.020
 5H0  plan-1  C23  0.020
 5H0  plan-1  O04  0.020
 5H0  plan-1  H6   0.020
 5H0  plan-1  H18  0.020
 5H0  plan-1  H19  0.020
 5H0  plan-1  H20  0.020
 5H0  plan-2  C17  0.020
 5H0  plan-2  C20  0.020
 5H0  plan-2  C21  0.020
 5H0  plan-2  C12  0.020
 5H0  plan-2  C14  0.020
 5H0  plan-2  C16  0.020
 5H0  plan-2  N06  0.020
 5H0  plan-2  S01  0.020
 5H0  plan-2  H3   0.020
 5H0  plan-2  H4   0.020
 5H0  plan-2  H5   0.020
 5H0  plan-2  H17  0.020
 5H0  plan-3  C10  0.020
 5H0  plan-3  C09  0.020
 5H0  plan-3  C12  0.020
 5H0  plan-3  N06  0.020
 5H0  plan-3  O03  0.020
 5H0  plan-3  C11  0.020
 5H0  plan-4  C28  0.020
 5H0  plan-4  O02  0.020
 5H0  plan-4  O05  0.020
 5H0  plan-4  C27  0.020

