# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 09:48:53 2021
#   Inital geometry file: a 135 line input string
#   Ligand name: 11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1
#
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
 U0A  U0A  11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide  ligand  50  31  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U0A
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
 U0A  C11  C  CR6   0  -0.183  203.5268  268.8635  341.5486
 U0A  C12  C  CR6   0   0.445  203.8908  269.0484  342.8831
 U0A  C14  C  CR16  0  -0.237  203.7587  269.8691  340.6199
 U0A  C01  C  CR16  0  -0.242  198.9345  267.4697  342.0825
 U0A  C02  C  CR16  0  -0.244  198.9829  267.4948  343.4695
 U0A  C03  C  CR16  0  -0.232  200.1106  267.4301  341.3490
 U0A  C04  C  CR16  0  -0.269  200.2054  267.4565  344.1199
 U0A  C05  C  CR6   0  -0.004  201.3953  267.4185  343.3955
 U0A  C06  C  CR6   0  -0.155  201.3372  267.4122  342.0018
 U0A  C07  C  C     0   0.474  202.6592  267.2907  344.1792
 U0A  C15  C  CR16  0  -0.327  204.4860  270.2441  343.2643
 U0A  C16  C  CR16  0  -0.294  204.3833  271.0449  341.0007
 U0A  C18  C  CR6   0  -0.018  204.7560  271.2342  342.3288
 U0A  C25  C  C     0   0.529  205.3734  272.5085  342.8139
 U0A  C28  C  CH2   0  -0.298  206.6837  274.4775  342.1810
 U0A  C30  C  CH2   0  -0.536  205.6428  275.5898  342.0005
 U0A  C33  C  CR6   0   0.145  205.0663  275.5808  340.6162
 U0A  C36  C  CR16  0  -0.304  203.9056  274.8657  340.3277
 U0A  C37  C  CR16  0  -0.217  203.4069  274.8008  339.0363
 U0A  C39  C  CR16  0  -0.288  205.7209  276.2372  339.5758
 U0A  C40  C  CR6   0  -0.223  204.0775  275.4668  338.0194
 U0A  C42  C  CR16  0  -0.216  205.2350  276.1886  338.2801
 U0A  N09  N  NH1   0  -0.729  203.7441  268.0383  343.8418
 U0A  N27  N  NH1   0  -0.640  206.1414  273.1612  341.9290
 U0A  N48  N  NC2   0  -0.879  202.3705  276.6746  336.2210
 U0A  O08  O  O     0  -0.448  202.7009  266.5537  345.1485
 U0A  O26  O  O     0  -0.480  205.1730  272.9102  343.9516
 U0A  O46  O  OS    0  -0.659  204.5225  275.7055  335.4545
 U0A  O47  O  OS    0  -0.659  202.6487  274.2093  336.2224
 U0A  S10  S  S2    0   0.092  202.8193  267.3307  341.0341
 U0A  S45  S  S     0   1.362  203.4296  275.4261  336.3708
 U0A  H1   H  HCR6  0   0.283  203.4495  269.7286  339.5930
 U0A  H2   H  HCR6  0   0.273  197.9826  267.4879  341.5687
 U0A  H3   H  HCR6  0   0.271  198.0692  267.5355  344.0467
 U0A  H4   H  HCR6  0   0.277  200.0791  267.4193  340.2677
 U0A  H5   H  HCR6  0   0.273  200.2371  267.4578  345.2012
 U0A  H6   H  HCR6  0   0.281  204.7514  270.3962  344.3030
 U0A  H7   H  HCR6  0   0.263  204.5382  271.8180  340.2584
 U0A  H8   H  HCH2  0   0.265  207.5112  274.6263  341.4883
 U0A  H9   H  HCH2  0   0.263  207.0947  274.5217  343.1898
 U0A  H10  H  HCH2  0   0.267  206.1303  276.5458  342.2021
 U0A  H11  H  HCH2  0   0.263  204.8530  275.4715  342.7441
 U0A  H12  H  HCR6  0   0.266  203.3771  274.3522  341.1215
 U0A  H14  H  HCR6  0   0.284  202.5083  274.2328  338.8362
 U0A  H15  H  HCR6  0   0.265  206.6266  276.7954  339.7790
 U0A  H16  H  HCR6  0   0.283  205.7589  276.7078  337.4891
 U0A  H13  H  HNH1  0   0.415  204.5029  267.9642  344.5075
 U0A  H29  H  HNH1  0   0.411  206.3307  272.7404  341.0349
 U0A  H50  H  HNC2  0   0.416  201.5549  276.5948  336.8181
 U0A  H49  H  HNC2  0   0.417  202.8011  277.5881  336.3103

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
 U0A  N48  S45  single    1.644  0.020  1.644
 U0A  O46  S45  double    1.453  0.020  1.453
 U0A  S45  O47  double    1.453  0.020  1.453
 U0A  S45  C40  single    1.772  0.020  1.772
 U0A  C40  C42  aromatic  1.389  0.020  1.389
 U0A  C40  C37  aromatic  1.388  0.020  1.388
 U0A  C42  C39  aromatic  1.385  0.020  1.385
 U0A  C37  C36  aromatic  1.386  0.020  1.386
 U0A  C39  C33  aromatic  1.393  0.020  1.393
 U0A  C01  C03  aromatic  1.387  0.020  1.387
 U0A  C01  C02  aromatic  1.388  0.020  1.388
 U0A  C03  C06  aromatic  1.390  0.020  1.390
 U0A  C36  C33  aromatic  1.393  0.020  1.393
 U0A  C33  C30  single    1.500  0.020  1.500
 U0A  C14  C16  aromatic  1.385  0.020  1.385
 U0A  C14  C11  aromatic  1.388  0.020  1.388
 U0A  C16  C18  aromatic  1.392  0.020  1.392
 U0A  C02  C04  aromatic  1.385  0.020  1.385
 U0A  C30  C28  single    1.534  0.020  1.534
 U0A  C06  S10  single    1.772  0.020  1.772
 U0A  C06  C05  aromatic  1.395  0.020  1.395
 U0A  N27  C28  single    1.446  0.020  1.446
 U0A  N27  C25  single    1.341  0.020  1.341
 U0A  S10  C11  single    1.765  0.020  1.765
 U0A  C11  C12  aromatic  1.396  0.020  1.396
 U0A  C18  C25  single    1.497  0.020  1.497
 U0A  C18  C15  aromatic  1.389  0.020  1.389
 U0A  C04  C05  aromatic  1.394  0.020  1.394
 U0A  C25  O26  double    1.223  0.020  1.223
 U0A  C05  C07  single    1.493  0.020  1.493
 U0A  C12  C15  aromatic  1.389  0.020  1.389
 U0A  C12  N09  single    1.400  0.020  1.400
 U0A  C07  N09  single    1.360  0.020  1.360
 U0A  C07  O08  double    1.218  0.020  1.218
 U0A  C14  H1   single    0.930  0.020  1.080
 U0A  C01  H2   single    0.930  0.020  1.080
 U0A  C02  H3   single    0.930  0.020  1.080
 U0A  C03  H4   single    0.930  0.020  1.080
 U0A  C04  H5   single    0.930  0.020  1.080
 U0A  C15  H6   single    0.930  0.020  1.080
 U0A  C16  H7   single    0.930  0.020  1.080
 U0A  C28  H8   single    0.970  0.020  1.090
 U0A  C28  H9   single    0.970  0.020  1.090
 U0A  C30  H10  single    0.970  0.020  1.090
 U0A  C30  H11  single    0.970  0.020  1.090
 U0A  C36  H12  single    0.930  0.020  1.080
 U0A  C37  H14  single    0.930  0.020  1.080
 U0A  C39  H15  single    0.930  0.020  1.080
 U0A  C42  H16  single    0.930  0.020  1.080
 U0A  N09  H13  single    0.860  0.020  1.020
 U0A  N27  H29  single    0.860  0.020  1.020
 U0A  N48  H50  single    0.890  0.020  1.040
 U0A  N48  H49  single    0.890  0.020  1.040

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
 U0A  S10  C11  C14  120.07  3.000
 U0A  S10  C11  C12  119.89  3.000
 U0A  C14  C11  C12  120.01  3.000
 U0A  N09  C12  C15  118.56  3.000
 U0A  N09  C12  C11  122.12  3.000
 U0A  C15  C12  C11  119.22  3.000
 U0A  H1   C14  C16  120.02  3.000
 U0A  H1   C14  C11  119.55  3.000
 U0A  C16  C14  C11  120.42  3.000
 U0A  H2   C01  C03  119.71  3.000
 U0A  H2   C01  C02  120.33  3.000
 U0A  C03  C01  C02  119.96  3.000
 U0A  H3   C02  C04  119.74  3.000
 U0A  H3   C02  C01  120.30  3.000
 U0A  C04  C02  C01  119.96  3.000
 U0A  H4   C03  C06  119.68  3.000
 U0A  H4   C03  C01  120.28  3.000
 U0A  C06  C03  C01  120.04  3.000
 U0A  H5   C04  C05  119.65  3.000
 U0A  H5   C04  C02  119.68  3.000
 U0A  C05  C04  C02  120.68  3.000
 U0A  C07  C05  C06  124.02  3.000
 U0A  C07  C05  C04  116.90  3.000
 U0A  C06  C05  C04  118.94  3.000
 U0A  S10  C06  C05  120.73  3.000
 U0A  C05  C06  C03  120.40  3.000
 U0A  S10  C06  C03  118.84  3.000
 U0A  O08  C07  N09  120.17  3.000
 U0A  O08  C07  C05  119.90  3.000
 U0A  N09  C07  C05  119.88  3.000
 U0A  H6   C15  C18  119.90  3.000
 U0A  H6   C15  C12  119.29  3.000
 U0A  C18  C15  C12  120.81  3.000
 U0A  H7   C16  C18  121.23  3.000
 U0A  H7   C16  C14  118.83  3.000
 U0A  C18  C16  C14  119.90  3.000
 U0A  C25  C18  C16  122.37  3.000
 U0A  C25  C18  C15  117.96  3.000
 U0A  C16  C18  C15  119.58  3.000
 U0A  O26  C25  N27  123.21  3.000
 U0A  O26  C25  C18  120.90  3.000
 U0A  N27  C25  C18  115.89  3.000
 U0A  H9   C28  H8   107.25  3.000
 U0A  H9   C28  N27  109.85  3.000
 U0A  H8   C28  N27  107.36  3.000
 U0A  H9   C28  C30  109.59  3.000
 U0A  H8   C28  C30  109.98  3.000
 U0A  N27  C28  C30  112.65  3.000
 U0A  H11  C30  H10  106.99  3.000
 U0A  H11  C30  C33  110.49  3.000
 U0A  H10  C30  C33  110.32  3.000
 U0A  H11  C30  C28  109.42  3.000
 U0A  H10  C30  C28  108.07  3.000
 U0A  C33  C30  C28  111.42  3.000
 U0A  C39  C33  C36  118.59  3.000
 U0A  C36  C33  C30  120.96  3.000
 U0A  C39  C33  C30  120.38  3.000
 U0A  H12  C36  C37  119.03  3.000
 U0A  H12  C36  C33  119.87  3.000
 U0A  C37  C36  C33  121.11  3.000
 U0A  H14  C37  C40  121.18  3.000
 U0A  H14  C37  C36  119.72  3.000
 U0A  C40  C37  C36  119.10  3.000
 U0A  H15  C39  C42  119.14  3.000
 U0A  H15  C39  C33  119.71  3.000
 U0A  C42  C39  C33  121.15  3.000
 U0A  S45  C40  C42  119.43  3.000
 U0A  C42  C40  C37  120.96  3.000
 U0A  S45  C40  C37  119.59  3.000
 U0A  H16  C42  C40  121.06  3.000
 U0A  H16  C42  C39  119.84  3.000
 U0A  C40  C42  C39  119.10  3.000
 U0A  H13  N09  C07  113.24  3.000
 U0A  H13  N09  C12  115.12  3.000
 U0A  C07  N09  C12  130.54  3.000
 U0A  H29  N27  C28  117.72  3.000
 U0A  H29  N27  C25  119.37  3.000
 U0A  C28  N27  C25  122.88  3.000
 U0A  H49  N48  H50  111.14  3.000
 U0A  H49  N48  S45  113.74  3.000
 U0A  H50  N48  S45  113.88  3.000
 U0A  C06  S10  C11   97.83  3.000
 U0A  O47  S45  O46  120.04  3.000
 U0A  O47  S45  N48  106.28  3.000
 U0A  O46  S45  N48  106.32  3.000
 U0A  O47  S45  C40  108.10  3.000
 U0A  O46  S45  C40  107.89  3.000
 U0A  N48  S45  C40  107.64  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
 U0A  CONST_01  C18  C16  C14  C11     0.00   0.0  0
 U0A  CONST_02  C18  C15  C12  C11     0.00   0.0  0
 U0A  CONST_03  C16  C14  C11  C12     0.00   0.0  0
 U0A  CONST_04  C16  C18  C15  C12     0.00   0.0  0
 U0A  CONST_05  C15  C18  C16  C14     0.00   0.0  0
 U0A  CONST_06  C15  C12  C11  C14     0.00   0.0  0
 U0A  CONST_07  C05  C06  C03  C01     0.00   0.0  0
 U0A  CONST_08  C05  C04  C02  C01     0.00   0.0  0
 U0A  CONST_09  C06  C03  C01  C02     0.00   0.0  0
 U0A  CONST_10  C06  C05  C04  C02     0.00   0.0  0
 U0A  CONST_11  C04  C02  C01  C03     0.00   0.0  0
 U0A  CONST_12  C04  C05  C06  C03     0.00   0.0  0
 U0A  CONST_13  C40  C42  C39  C33     0.00   0.0  0
 U0A  CONST_14  C40  C37  C36  C33     0.00   0.0  0
 U0A  CONST_15  C42  C40  C37  C36     0.00   0.0  0
 U0A  CONST_16  C42  C39  C33  C36     0.00   0.0  0
 U0A  CONST_17  C39  C42  C40  C37     0.00   0.0  0
 U0A  CONST_18  C39  C33  C36  C37     0.00   0.0  0
 U0A  CONST_19  C05  C07  N09  C12     0.00   0.0  0
 U0A  CONST_20  C25  C18  C15  C12   180.00   0.0  0
 U0A  CONST_21  C25  C18  C16  C14   180.00   0.0  0
 U0A  CONST_22  C42  C39  C33  C30   180.00   0.0  0
 U0A  CONST_23  C37  C36  C33  C30   180.00   0.0  0
 U0A  CONST_24  S45  C40  C37  C36   180.00   0.0  0
 U0A  CONST_25  S45  C40  C42  C39   180.00   0.0  0
 U0A  CONST_26  O08  C07  N09  C12   180.00   0.0  0
 U0A  CONST_27  H7   C16  C14  C11   180.00   0.0  0
 U0A  CONST_28  H6   C15  C12  C11   180.00   0.0  0
 U0A  CONST_29  H1   C14  C11  C12   180.00   0.0  0
 U0A  CONST_30  H5   C04  C02  C01   180.00   0.0  0
 U0A  CONST_31  H4   C03  C01  C02   180.00   0.0  0
 U0A  CONST_32  H3   C02  C01  C03   180.00   0.0  0
 U0A  CONST_33  H2   C01  C02  C04   180.00   0.0  0
 U0A  CONST_34  H16  C42  C39  C33   180.00   0.0  0
 U0A  CONST_35  H14  C37  C36  C33   180.00   0.0  0
 U0A  CONST_36  H15  C39  C33  C36   180.00   0.0  0
 U0A  CONST_37  H12  C36  C33  C39   180.00   0.0  0
 U0A  CONST_38  H13  N09  C07  C05   180.00   0.0  0
 U0A  CONST_39  C28  N27  C25  C18   180.00   0.0  0
 U0A  CONST_40  H29  N27  C25  C18     0.00   0.0  0
 U0A  CONST_41  O26  C25  N27  C28     0.00   0.0  0
 U0A  Var_01    C03  C06  S10  C11   118.49  30.0  1
 U0A  Var_02    C07  N09  C12  C11   -52.80  30.0  1
 U0A  Var_03    N09  C07  C05  C04  -137.46  30.0  1
 U0A  Var_04    N27  C25  C18  C15   151.46  30.0  2
 U0A  Var_05    C39  C33  C30  C28   -84.71  30.0  2
 U0A  Var_06    N48  S45  C40  C37    87.94  30.0  2
 U0A  Var_07    N27  C28  C30  C33   -58.32  30.0  3
 U0A  Var_08    H50  N48  S45  C40   -64.54  30.0  3
 U0A  Var_09    C30  C28  N27  C25   -77.55  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
 U0A  plan-1  C30  0.020
 U0A  plan-1  C33  0.020
 U0A  plan-1  C36  0.020
 U0A  plan-1  C37  0.020
 U0A  plan-1  C39  0.020
 U0A  plan-1  C40  0.020
 U0A  plan-1  C42  0.020
 U0A  plan-1  S45  0.020
 U0A  plan-1  H12  0.020
 U0A  plan-1  H14  0.020
 U0A  plan-1  H15  0.020
 U0A  plan-1  H16  0.020
 U0A  plan-2  C11  0.020
 U0A  plan-2  C12  0.020
 U0A  plan-2  C14  0.020
 U0A  plan-2  C15  0.020
 U0A  plan-2  C16  0.020
 U0A  plan-2  C18  0.020
 U0A  plan-2  C25  0.020
 U0A  plan-2  N09  0.020
 U0A  plan-2  S10  0.020
 U0A  plan-2  H1   0.020
 U0A  plan-2  H6   0.020
 U0A  plan-2  H7   0.020
 U0A  plan-3  C01  0.020
 U0A  plan-3  C02  0.020
 U0A  plan-3  C03  0.020
 U0A  plan-3  C04  0.020
 U0A  plan-3  C05  0.020
 U0A  plan-3  C06  0.020
 U0A  plan-3  C07  0.020
 U0A  plan-3  S10  0.020
 U0A  plan-3  H2   0.020
 U0A  plan-3  H3   0.020
 U0A  plan-3  H4   0.020
 U0A  plan-3  H5   0.020
 U0A  plan-4  C12  0.020
 U0A  plan-4  C05  0.020
 U0A  plan-4  C07  0.020
 U0A  plan-4  N09  0.020
 U0A  plan-4  O08  0.020
 U0A  plan-4  H13  0.020
 U0A  plan-5  C18  0.020
 U0A  plan-5  C25  0.020
 U0A  plan-5  C28  0.020
 U0A  plan-5  N27  0.020
 U0A  plan-5  O26  0.020
 U0A  plan-5  H29  0.020

