# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:07:02 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: ~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3
#
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
 5QW  5QW  ~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide  ligand  47  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5QW
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
 5QW  C10  C  CR6   0  -0.174  -2.6430  -0.7299  -0.5320
 5QW  C17  C  CH2   0  -0.532  -4.9230  -1.7854   0.7134
 5QW  C20  C  CH2   0  -0.299   4.6977  -0.8763   1.4481
 5QW  C21  C  CH2   0  -0.183   4.3323  -2.3067   1.0974
 5QW  C24  C  CH2   0  -0.318   4.5746  -0.3226  -0.8659
 5QW  C01  C  CH3   0  -0.679   5.5450   2.0891   0.6413
 5QW  C02  C  CH1   0  -0.121   4.1801   1.4295   0.8186
 5QW  C03  C  CH2   0  -0.259   3.1139   2.2099   0.0432
 5QW  N04  N  NH1   0  -0.653   1.8819   1.4601   0.0473
 5QW  C05  C  C     0   0.535   0.7018   1.9566  -0.3307
 5QW  O06  O  O     0  -0.493   0.5294   3.1349  -0.6191
 5QW  C07  C  CR6   0  -0.025  -0.4353   0.9803  -0.3765
 5QW  C08  C  CR16  0  -0.291  -0.2534  -0.3853  -0.5774
 5QW  C09  C  CR16  0  -0.241  -1.3498  -1.2280  -0.6477
 5QW  C11  C  CR6   0   0.407  -2.8290   0.6416  -0.3111
 5QW  C12  C  CR16  0  -0.328  -1.7245   1.4801  -0.2436
 5QW  N13  N  NH1   0  -0.707  -4.1098   1.1960  -0.2081
 5QW  C14  C  C     0   0.493  -5.1415   0.7257   0.5440
 5QW  O15  O  O     0  -0.460  -6.2393   1.2509   0.5056
 5QW  C16  C  CH2   0  -0.597  -4.8301  -0.4517   1.4391
 5QW  S18  S  S2    0   0.027  -4.0047  -1.8011  -0.8631
 5QW  N19  N  NT    0  -0.450   4.1116   0.0173   0.4680
 5QW  O22  O  O2    0  -0.484   4.7572  -2.6469  -0.2044
 5QW  C23  C  CH2   0  -0.182   4.2172  -1.7670  -1.1640
 5QW  H1   H  HCH2  0   0.295  -4.5603  -2.5830   1.3603
 5QW  H2   H  HCH2  0   0.289  -5.9543  -2.0110   0.4428
 5QW  H4   H  HCH2  0   0.205   5.7940  -0.7795   1.5054
 5QW  H5   H  HCH2  0   0.237   4.8110  -3.0018   1.7888
 5QW  H6   H  HCH2  0   0.199   3.2433  -2.4290   1.1900
 5QW  H7   H  HCH2  0   0.250   4.0884   0.3122  -1.6104
 5QW  H8   H  HCH2  0   0.217   5.6604  -0.1831  -0.9794
 5QW  H9   H  HCH3  0   0.228   5.8440   2.1252  -0.4074
 5QW  H10  H  HCH3  0   0.239   5.5191   3.1140   1.0134
 5QW  H11  H  HCH3  0   0.241   6.3195   1.5585   1.1955
 5QW  H12  H  HCH1  0   0.249   3.9105   1.4825   1.8785
 5QW  H13  H  HCH2  0   0.259   2.9715   3.1828   0.5168
 5QW  H14  H  HCH2  0   0.235   3.4447   2.4056  -0.9828
 5QW  H15  H  HNH1  0   0.396   1.9981   0.4836   0.2832
 5QW  H16  H  HCR6  0   0.252   0.7320  -0.8120  -0.7163
 5QW  H17  H  HCR6  0   0.278  -1.2035  -2.2858  -0.8197
 5QW  H18  H  HCR6  0   0.276  -1.8762   2.5403  -0.0854
 5QW  H19  H  HNH1  0   0.408  -4.2787   2.0607  -0.7044
 5QW  H20  H  HCH2  0   0.298  -5.5499  -0.4552   2.2581
 5QW  H21  H  HCH2  0   0.283  -3.8390  -0.3428   1.8829
 5QW  H23  H  HCH2  0   0.199   3.1220  -1.8665  -1.2040
 5QW  H24  H  HCH2  0   0.238   4.6157  -2.0605  -2.1362
 5QW  H3   H  HCH2  0   0.245   4.2989  -0.6405   2.4374

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
 5QW  C21  O22  single    1.411  0.020  1.411
 5QW  C21  C20  single    1.517  0.020  1.517
 5QW  O22  C23  single    1.409  0.020  1.409
 5QW  C20  N19  single    1.450  0.020  1.450
 5QW  O06  C05  double    1.225  0.020  1.225
 5QW  C08  C09  aromatic  1.385  0.020  1.385
 5QW  C08  C07  aromatic  1.392  0.020  1.392
 5QW  C05  C07  single    1.499  0.020  1.499
 5QW  C05  N04  single    1.335  0.020  1.335
 5QW  C23  C24  single    1.518  0.020  1.518
 5QW  C09  C10  aromatic  1.391  0.020  1.391
 5QW  N19  C02  single    1.457  0.020  1.457
 5QW  N19  C24  single    1.452  0.020  1.452
 5QW  C03  N04  single    1.442  0.020  1.442
 5QW  C03  C02  single    1.532  0.020  1.532
 5QW  C07  C12  aromatic  1.389  0.020  1.389
 5QW  C02  C01  single    1.526  0.020  1.526
 5QW  C10  S18  single    1.764  0.020  1.764
 5QW  C10  C11  aromatic  1.402  0.020  1.402
 5QW  C17  C16  single    1.521  0.020  1.521
 5QW  C17  S18  single    1.824  0.020  1.824
 5QW  C12  C11  aromatic  1.388  0.020  1.388
 5QW  C16  C14  single    1.511  0.020  1.511
 5QW  C11  N13  single    1.399  0.020  1.399
 5QW  C14  N13  single    1.361  0.020  1.361
 5QW  C14  O15  double    1.218  0.020  1.218
 5QW  C17  H1   single    0.970  0.020  1.090
 5QW  C17  H2   single    0.970  0.020  1.090
 5QW  C20  H3   single    0.970  0.020  1.090
 5QW  C20  H4   single    0.970  0.020  1.090
 5QW  C21  H5   single    0.970  0.020  1.090
 5QW  C21  H6   single    0.970  0.020  1.090
 5QW  C24  H7   single    0.970  0.020  1.090
 5QW  C24  H8   single    0.970  0.020  1.090
 5QW  C01  H9   single    0.970  0.020  1.090
 5QW  C01  H10  single    0.970  0.020  1.090
 5QW  C01  H11  single    0.970  0.020  1.090
 5QW  C02  H12  single    0.970  0.020  1.090
 5QW  C03  H13  single    0.970  0.020  1.090
 5QW  C03  H14  single    0.970  0.020  1.090
 5QW  N04  H15  single    0.860  0.020  1.020
 5QW  C08  H16  single    0.930  0.020  1.080
 5QW  C09  H17  single    0.930  0.020  1.080
 5QW  C12  H18  single    0.930  0.020  1.080
 5QW  N13  H19  single    0.860  0.020  1.020
 5QW  C16  H20  single    0.970  0.020  1.090
 5QW  C16  H21  single    0.970  0.020  1.090
 5QW  C23  H23  single    0.970  0.020  1.090
 5QW  C23  H24  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
 5QW  S18  C10  C11  121.43  3.000
 5QW  C11  C10  C09  119.15  3.000
 5QW  S18  C10  C09  119.00  3.000
 5QW  H2   C17  H1   108.12  3.000
 5QW  H2   C17  S18  105.07  3.000
 5QW  H1   C17  S18  109.84  3.000
 5QW  H2   C17  C16  110.96  3.000
 5QW  H1   C17  C16  109.77  3.000
 5QW  S18  C17  C16  112.89  3.000
 5QW  H4   C20  H3   107.28  3.000
 5QW  H4   C20  N19  112.52  3.000
 5QW  H3   C20  N19  109.36  3.000
 5QW  H4   C20  C21  109.54  3.000
 5QW  H3   C20  C21  108.96  3.000
 5QW  N19  C20  C21  109.11  3.000
 5QW  H6   C21  H5   108.08  3.000
 5QW  H6   C21  O22  110.44  3.000
 5QW  H5   C21  O22  107.39  3.000
 5QW  H6   C21  C20  108.89  3.000
 5QW  H5   C21  C20  110.39  3.000
 5QW  O22  C21  C20  111.59  3.000
 5QW  H8   C24  H7   107.16  3.000
 5QW  H8   C24  C23  109.43  3.000
 5QW  H7   C24  C23  108.33  3.000
 5QW  H8   C24  N19  112.31  3.000
 5QW  H7   C24  N19  110.36  3.000
 5QW  C23  C24  N19  109.15  3.000
 5QW  H11  C01  H10  107.51  3.000
 5QW  H11  C01  H9   108.06  3.000
 5QW  H10  C01  H9   107.66  3.000
 5QW  H11  C01  C02  111.47  3.000
 5QW  H10  C01  C02  110.20  3.000
 5QW  H9   C01  C02  111.78  3.000
 5QW  H12  C02  N19  105.56  3.000
 5QW  H12  C02  C03  107.09  3.000
 5QW  N19  C02  C03  109.84  3.000
 5QW  H12  C02  C01  108.16  3.000
 5QW  C03  C02  C01  110.09  3.000
 5QW  N19  C02  C01  115.66  3.000
 5QW  H14  C03  H13  106.65  3.000
 5QW  H14  C03  N04  110.70  3.000
 5QW  H13  C03  N04  110.53  3.000
 5QW  H14  C03  C02  110.78  3.000
 5QW  H13  C03  C02  108.98  3.000
 5QW  N04  C03  C02  109.17  3.000
 5QW  H15  N04  C05  121.78  3.000
 5QW  H15  N04  C03  113.86  3.000
 5QW  C05  N04  C03  124.13  3.000
 5QW  C07  C05  O06  120.82  3.000
 5QW  C07  C05  N04  115.91  3.000
 5QW  O06  C05  N04  123.27  3.000
 5QW  C12  C07  C08  119.21  3.000
 5QW  C12  C07  C05  117.82  3.000
 5QW  C08  C07  C05  122.96  3.000
 5QW  H16  C08  C09  118.31  3.000
 5QW  H16  C08  C07  121.60  3.000
 5QW  C09  C08  C07  120.06  3.000
 5QW  H17  C09  C08  119.75  3.000
 5QW  H17  C09  C10  119.29  3.000
 5QW  C08  C09  C10  120.94  3.000
 5QW  N13  C11  C12  119.03  3.000
 5QW  N13  C11  C10  121.38  3.000
 5QW  C12  C11  C10  119.54  3.000
 5QW  H18  C12  C11  119.15  3.000
 5QW  H18  C12  C07  119.76  3.000
 5QW  C11  C12  C07  121.09  3.000
 5QW  H19  N13  C14  116.12  3.000
 5QW  H19  N13  C11  117.10  3.000
 5QW  C14  N13  C11  126.71  3.000
 5QW  C16  C14  O15  122.72  3.000
 5QW  O15  C14  N13  121.14  3.000
 5QW  C16  C14  N13  116.13  3.000
 5QW  H21  C16  H20  107.11  3.000
 5QW  H21  C16  C14  110.50  3.000
 5QW  H20  C16  C14  108.14  3.000
 5QW  H21  C16  C17  109.69  3.000
 5QW  H20  C16  C17  108.37  3.000
 5QW  C14  C16  C17  112.82  3.000
 5QW  C17  S18  C10  102.78  3.000
 5QW  C02  N19  C24  115.66  3.000
 5QW  C24  N19  C20  110.35  3.000
 5QW  C02  N19  C20  114.57  3.000
 5QW  C23  O22  C21  111.24  3.000
 5QW  H24  C23  H23  107.87  3.000
 5QW  H24  C23  O22  107.39  3.000
 5QW  H23  C23  O22  110.46  3.000
 5QW  H24  C23  C24  110.19  3.000
 5QW  H23  C23  C24  109.12  3.000
 5QW  O22  C23  C24  111.73  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
 5QW  CONST_01  C07  C08  C09  C10    0.00   0.0  0
 5QW  CONST_02  C07  C12  C11  C10    0.00   0.0  0
 5QW  CONST_03  C11  C10  C09  C08    0.00   0.0  0
 5QW  CONST_04  C11  C12  C07  C08    0.00   0.0  0
 5QW  CONST_05  C12  C07  C08  C09    0.00   0.0  0
 5QW  CONST_06  C12  C11  C10  C09    0.00   0.0  0
 5QW  CONST_07  C16  C14  N13  C11    0.00   0.0  0
 5QW  CONST_08  C09  C08  C07  C05  180.00   0.0  0
 5QW  CONST_09  C11  C12  C07  C05  180.00   0.0  0
 5QW  CONST_10  O15  C14  N13  C11  180.00   0.0  0
 5QW  CONST_11  H16  C08  C09  C10  180.00   0.0  0
 5QW  CONST_12  H18  C12  C11  C10  180.00   0.0  0
 5QW  CONST_13  H17  C09  C08  C07  180.00   0.0  0
 5QW  CONST_14  H19  N13  C14  C16  180.00   0.0  0
 5QW  CONST_15  C07  C05  N04  C03  180.00   0.0  0
 5QW  CONST_16  H15  N04  C05  C07    0.00   0.0  0
 5QW  CONST_17  O06  C05  N04  C03    0.00   0.0  0
 5QW  Var_01    C16  C17  S18  C10   32.80  30.0  1
 5QW  Var_02    C14  N13  C11  C10   47.58  30.0  1
 5QW  Var_03    N13  C14  C16  C17  -84.09  30.0  1
 5QW  Var_04    C09  C10  S18  C17  120.73  30.0  1
 5QW  Var_05    C23  C24  N19  C20   57.74  30.0  1
 5QW  Var_06    C24  C23  O22  C21   56.82  30.0  1
 5QW  Var_07    C24  N19  C20  C21  -57.96  30.0  1
 5QW  Var_08    S18  C17  C16  C14   49.43  30.0  1
 5QW  Var_09    O22  C21  C20  N19   57.37  30.0  1
 5QW  Var_10    O22  C23  C24  N19  -56.95  30.0  1
 5QW  Var_11    C08  C07  C05  N04  -26.22  30.0  2
 5QW  Var_12    C05  N04  C03  C02  167.66  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
 5QW  chir_01  C02  N19  C03  C01  positiv

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
 5QW  plan-1  C03  0.020
 5QW  plan-1  N04  0.020
 5QW  plan-1  C05  0.020
 5QW  plan-1  O06  0.020
 5QW  plan-1  C07  0.020
 5QW  plan-1  H15  0.020
 5QW  plan-2  C10  0.020
 5QW  plan-2  C05  0.020
 5QW  plan-2  C07  0.020
 5QW  plan-2  C08  0.020
 5QW  plan-2  C09  0.020
 5QW  plan-2  C11  0.020
 5QW  plan-2  C12  0.020
 5QW  plan-2  N13  0.020
 5QW  plan-2  S18  0.020
 5QW  plan-2  H16  0.020
 5QW  plan-2  H17  0.020
 5QW  plan-2  H18  0.020
 5QW  plan-3  C11  0.020
 5QW  plan-3  N13  0.020
 5QW  plan-3  C14  0.020
 5QW  plan-3  O15  0.020
 5QW  plan-3  C16  0.020
 5QW  plan-3  H19  0.020

