# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 03:36:30 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1
#
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
 525  525  '(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate'  ligand  75  38  .  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_525
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
 525  C1   C  CR16  0  -0.427   5.9945  -2.7427  -1.0376
 525  C2   C  CR6   0   0.576   6.4770  -2.3078   0.1808
 525  C3   C  CR16  0  -0.495   5.9050  -1.2590   0.8701
 525  C4   C  CR6   0   0.259   4.7973  -0.5885   0.3548
 525  C5   C  CR6   0  -0.265   4.3049  -1.0295  -0.8784
 525  C6   C  CR16  0  -0.218   4.8950  -2.0895  -1.5619
 525  C7   C  CH2   0  -0.551   4.2216   0.5359   1.1807
 525  C8   C  CH1   0  -0.240   3.9245   1.8353   0.4126
 525  C9   C  CH2   0  -0.271   2.4807   1.8055  -0.1004
 525  N10  N  N     0  -0.598   2.0690   0.4756  -0.5403
 525  S11  S  S     0   1.379   2.9325  -0.2596  -1.7045
 525  C12  C  CH2   0  -0.358   0.8575  -0.1267  -0.0136
 525  C13  C  CH1   0   0.035  -0.4041   0.4548  -0.6492
 525  C14  C  CH1   0  -0.087  -1.6712  -0.1576  -0.0369
 525  O15  O  OH1   0  -0.663  -0.3962   0.3703  -2.0526
 525  C16  C  CH2   0  -0.558  -1.8042  -1.6707  -0.2876
 525  N17  N  NH1   0  -0.661  -2.8271   0.5433  -0.5459
 525  C18  C  C     0   0.760  -3.8409   0.9441   0.2450
 525  O19  O  O2    0  -0.490  -4.9086   1.2852  -0.4866
 525  O20  O  O     0  -0.509  -3.8080   1.0153   1.4561
 525  C21  C  CR6   0   0.145  -3.1079  -2.2046   0.2353
 525  C22  C  CR16  0  -0.306  -4.2053  -2.3588  -0.6074
 525  C23  C  CR16  0  -0.242  -5.4268  -2.7993  -0.1149
 525  C24  C  CR16  0  -0.271  -5.5682  -3.0913   1.2347
 525  C25  C  CR16  0  -0.241  -4.4794  -2.9435   2.0849
 525  C26  C  CR16  0  -0.291  -3.2615  -2.5033   1.5869
 525  O27  O  OS    0  -0.649   3.4693   0.7542  -2.5997
 525  O28  O  OS    0  -0.653   2.1288  -1.3345  -2.2770
 525  C29  C  CT    0  -0.102   4.2249   3.1160   1.2348
 525  C30  C  CH3   0  -0.654   3.5022   3.1134   2.5840
 525  C31  C  CH3   0  -0.641   5.7340   3.2180   1.4733
 525  C32  C  CH3   0  -0.653   3.7940   4.3507   0.4356
 525  F33  F  F     0  -0.305   7.5367  -2.9231   0.7158
 525  C34  C  CH1   0  -0.014  -6.0305   1.8029   0.2227
 525  C35  C  CH2   0  -0.176  -6.7337   0.7733   1.1333
 525  C36  C  CH2   0  -0.503  -7.1127   2.1910  -0.7765
 525  O37  O  O2    0  -0.495  -8.0928   0.7341   0.7332
 525  C38  C  CH2   0  -0.184  -8.3727   1.9281   0.0279
 525  H1   H  HCR6  0   0.293   6.4597  -3.5646  -1.5642
 525  H2   H  HCR6  0   0.285   6.3229  -0.9599   1.8229
 525  H3   H  HCR6  0   0.289   4.5000  -2.4187  -2.5135
 525  H4   H  HCH2  0   0.275   3.3189   0.1797   1.6863
 525  H5   H  HCH2  0   0.275   4.9355   0.7302   1.9797
 525  H6   H  HCH1  0   0.251   4.5934   1.8763  -0.4541
 525  H7   H  HCH2  0   0.263   1.8002   2.0621   0.7128
 525  H8   H  HCH2  0   0.274   2.3239   2.5402  -0.8899
 525  H9   H  HCH2  0   0.280   0.9097  -1.2083  -0.1387
 525  H10  H  HCH2  0   0.274   0.8273   0.0474   1.0645
 525  H11  H  HCH1  0   0.253  -0.4379   1.5252  -0.4190
 525  H12  H  HCH1  0   0.269  -1.6320   0.0154   1.0402
 525  H13  H  HOH1  0   0.446  -0.0959  -0.5037  -2.3247
 525  H14  H  HCH2  0   0.252  -1.7279  -1.8752  -1.3594
 525  H15  H  HCH2  0   0.265  -0.9742  -2.1909   0.1955
 525  H16  H  HNH1  0   0.393  -2.9914   0.4983  -1.5407
 525  H17  H  HCR6  0   0.245  -4.1034  -2.1356  -1.6631
 525  H18  H  HCR6  0   0.251  -6.2684  -2.9116  -0.7866
 525  H19  H  HCR6  0   0.252  -6.5191  -3.4341   1.6216
 525  H20  H  HCR6  0   0.252  -4.5789  -3.1723   3.1384
 525  H21  H  HCR6  0   0.244  -2.4179  -2.3924   2.2588
 525  H22  H  HCH3  0   0.233   3.7859   2.2586   3.2005
 525  H23  H  HCH3  0   0.235   3.7518   4.0148   3.1468
 525  H24  H  HCH3  0   0.227   2.4164   3.0976   2.4729
 525  H25  H  HCH3  0   0.227   6.2859   3.1999   0.5309
 525  H26  H  HCH3  0   0.230   5.9745   4.1554   1.9784
 525  H27  H  HCH3  0   0.227   6.1184   2.4103   2.0979
 525  H28  H  HCH3  0   0.230   2.7099   4.4251   0.3359
 525  H29  H  HCH3  0   0.233   4.1339   5.2602   0.9341
 525  H30  H  HCH3  0   0.228   4.2237   4.3456  -0.5688
 525  H31  H  HCH1  0   0.258  -5.7172   2.6740   0.8025
 525  H32  H  HCH2  0   0.241  -6.3097  -0.2287   1.0317
 525  H33  H  HCH2  0   0.216  -6.6474   1.0740   2.1826
 525  H34  H  HCH2  0   0.257  -7.0280   3.2204  -1.1222
 525  H35  H  HCH2  0   0.249  -7.0784   1.5280  -1.6442
 525  H36  H  HCH2  0   0.207  -8.5775   2.7589   0.7168
 525  H37  H  HCH2  0   0.242  -9.2585   1.7749  -0.5892

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
 525  C38  O37  single    1.415  0.020  1.415
 525  C38  C36  single    1.518  0.020  1.518
 525  C32  C29  single    1.533  0.020  1.533
 525  O37  C35  single    1.417  0.020  1.417
 525  C30  C29  single    1.531  0.020  1.531
 525  C36  C34  single    1.523  0.020  1.523
 525  C31  C29  single    1.531  0.020  1.531
 525  C29  C8   single    1.551  0.020  1.551
 525  C35  C34  single    1.544  0.020  1.544
 525  C34  O19  single    1.425  0.020  1.425
 525  C8   C9   single    1.533  0.020  1.533
 525  C8   C7   single    1.538  0.020  1.538
 525  O19  C18  single    1.339  0.020  1.339
 525  C9   N10  single    1.460  0.020  1.460
 525  O15  C13  single    1.406  0.020  1.406
 525  C18  O20  double    1.214  0.020  1.214
 525  C18  N17  single    1.347  0.020  1.347
 525  C13  C12  single    1.528  0.020  1.528
 525  C13  C14  single    1.535  0.020  1.535
 525  C7   C4   single    1.509  0.020  1.509
 525  N17  C14  single    1.444  0.020  1.444
 525  C12  N10  single    1.452  0.020  1.452
 525  N10  S11  single    1.625  0.020  1.625
 525  C14  C16  single    1.539  0.020  1.539
 525  C4   C3   aromatic  1.394  0.020  1.394
 525  C4   C5   aromatic  1.399  0.020  1.399
 525  C3   C2   aromatic  1.379  0.020  1.379
 525  O28  S11  double    1.459  0.020  1.459
 525  S11  C5   single    1.777  0.020  1.777
 525  S11  O27  double    1.455  0.020  1.455
 525  C16  C21  single    1.503  0.020  1.503
 525  C5   C6   aromatic  1.392  0.020  1.392
 525  C2   F33  single    1.337  0.020  1.337
 525  C2   C1   aromatic  1.381  0.020  1.381
 525  C21  C22  aromatic  1.392  0.020  1.392
 525  C21  C26  aromatic  1.393  0.020  1.393
 525  C22  C23  aromatic  1.389  0.020  1.389
 525  C6   C1   aromatic  1.382  0.020  1.382
 525  C26  C25  aromatic  1.387  0.020  1.387
 525  C23  C24  aromatic  1.388  0.020  1.388
 525  C25  C24  aromatic  1.389  0.020  1.389
 525  C1   H1   single    0.930  0.020  1.080
 525  C3   H2   single    0.930  0.020  1.080
 525  C6   H3   single    0.930  0.020  1.080
 525  C7   H4   single    0.970  0.020  1.090
 525  C7   H5   single    0.970  0.020  1.090
 525  C8   H6   single    0.970  0.020  1.090
 525  C9   H7   single    0.970  0.020  1.090
 525  C9   H8   single    0.970  0.020  1.090
 525  C12  H9   single    0.970  0.020  1.090
 525  C12  H10  single    0.970  0.020  1.090
 525  C13  H11  single    0.970  0.020  1.090
 525  C14  H12  single    0.970  0.020  1.090
 525  O15  H13  single    0.850  0.020  0.980
 525  C16  H14  single    0.970  0.020  1.090
 525  C16  H15  single    0.970  0.020  1.090
 525  N17  H16  single    0.860  0.020  1.020
 525  C22  H17  single    0.930  0.020  1.080
 525  C23  H18  single    0.930  0.020  1.080
 525  C24  H19  single    0.930  0.020  1.080
 525  C25  H20  single    0.930  0.020  1.080
 525  C26  H21  single    0.930  0.020  1.080
 525  C30  H22  single    0.970  0.020  1.090
 525  C30  H23  single    0.970  0.020  1.090
 525  C30  H24  single    0.970  0.020  1.090
 525  C31  H25  single    0.970  0.020  1.090
 525  C31  H26  single    0.970  0.020  1.090
 525  C31  H27  single    0.970  0.020  1.090
 525  C32  H28  single    0.970  0.020  1.090
 525  C32  H29  single    0.970  0.020  1.090
 525  C32  H30  single    0.970  0.020  1.090
 525  C34  H31  single    0.970  0.020  1.090
 525  C35  H32  single    0.970  0.020  1.090
 525  C35  H33  single    0.970  0.020  1.090
 525  C36  H34  single    0.970  0.020  1.090
 525  C36  H35  single    0.970  0.020  1.090
 525  C38  H36  single    0.970  0.020  1.090
 525  C38  H37  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
 525  H1   C1   C6   121.11  3.000
 525  H1   C1   C2   121.25  3.000
 525  C6   C1   C2   117.64  3.000
 525  F33  C2   C3   118.59  3.000
 525  F33  C2   C1   119.02  3.000
 525  C3   C2   C1   122.38  3.000
 525  H2   C3   C4   119.96  3.000
 525  H2   C3   C2   119.33  3.000
 525  C4   C3   C2   120.71  3.000
 525  C7   C4   C5   125.66  3.000
 525  C5   C4   C3   116.99  3.000
 525  C7   C4   C3   117.35  3.000
 525  S11  C5   C6   115.39  3.000
 525  C6   C5   C4   121.57  3.000
 525  S11  C5   C4   123.01  3.000
 525  H3   C6   C5   120.58  3.000
 525  H3   C6   C1   118.72  3.000
 525  C5   C6   C1   120.71  3.000
 525  H5   C7   H4   105.06  3.000
 525  H5   C7   C8   110.01  3.000
 525  H4   C7   C8   110.26  3.000
 525  H5   C7   C4   106.52  3.000
 525  H4   C7   C4   108.97  3.000
 525  C8   C7   C4   115.45  3.000
 525  H6   C8   C29  105.68  3.000
 525  H6   C8   C9   108.13  3.000
 525  C29  C8   C9   112.08  3.000
 525  H6   C8   C7   107.98  3.000
 525  C9   C8   C7   109.43  3.000
 525  C29  C8   C7   113.29  3.000
 525  H8   C9   H7   106.96  3.000
 525  H8   C9   N10  110.81  3.000
 525  H7   C9   N10  105.24  3.000
 525  H8   C9   C8   111.40  3.000
 525  H7   C9   C8   109.48  3.000
 525  N10  C9   C8   112.60  3.000
 525  C12  N10  S11  121.03  3.000
 525  S11  N10  C9   118.56  3.000
 525  C12  N10  C9   120.26  3.000
 525  O28  S11  O27  118.36  3.000
 525  O27  S11  N10  108.75  3.000
 525  O28  S11  N10  108.76  3.000
 525  O27  S11  C5   107.63  3.000
 525  O28  S11  C5   106.77  3.000
 525  N10  S11  C5   105.86  3.000
 525  H10  C12  H9   105.82  3.000
 525  H10  C12  C13  109.09  3.000
 525  H9   C12  C13  111.69  3.000
 525  H10  C12  N10  108.36  3.000
 525  H9   C12  N10  109.27  3.000
 525  C13  C12  N10  112.35  3.000
 525  H11  C13  O15  105.58  3.000
 525  H11  C13  C14  106.29  3.000
 525  O15  C13  C14  112.26  3.000
 525  H11  C13  C12  108.06  3.000
 525  C14  C13  C12  111.34  3.000
 525  O15  C13  C12  112.82  3.000
 525  H12  C14  N17  107.43  3.000
 525  H12  C14  C16  108.63  3.000
 525  N17  C14  C16  110.52  3.000
 525  H12  C14  C13  107.50  3.000
 525  C16  C14  C13  113.49  3.000
 525  N17  C14  C13  109.06  3.000
 525  H13  O15  C13  109.77  3.000
 525  H15  C16  H14  106.94  3.000
 525  H15  C16  C21  109.64  3.000
 525  H14  C16  C21  109.57  3.000
 525  H15  C16  C14  109.30  3.000
 525  H14  C16  C14  109.71  3.000
 525  C21  C16  C14  111.56  3.000
 525  H16  N17  C18  118.01  3.000
 525  H16  N17  C14  117.12  3.000
 525  C18  N17  C14  122.67  3.000
 525  O20  C18  O19  123.51  3.000
 525  O20  C18  N17  125.67  3.000
 525  O19  C18  N17  110.81  3.000
 525  C34  O19  C18  116.65  3.000
 525  C26  C21  C22  118.47  3.000
 525  C26  C21  C16  120.64  3.000
 525  C22  C21  C16  120.84  3.000
 525  H17  C22  C23  119.57  3.000
 525  H17  C22  C21  119.52  3.000
 525  C23  C22  C21  120.92  3.000
 525  H18  C23  C24  120.15  3.000
 525  H18  C23  C22  119.78  3.000
 525  C24  C23  C22  120.07  3.000
 525  H19  C24  C25  120.23  3.000
 525  H19  C24  C23  120.24  3.000
 525  C25  C24  C23  119.53  3.000
 525  H20  C25  C26  119.81  3.000
 525  H20  C25  C24  120.06  3.000
 525  C26  C25  C24  120.13  3.000
 525  H21  C26  C25  119.54  3.000
 525  H21  C26  C21  119.58  3.000
 525  C25  C26  C21  120.88  3.000
 525  C32  C29  C31  107.74  3.000
 525  C31  C29  C30  109.15  3.000
 525  C32  C29  C30  109.16  3.000
 525  C31  C29  C8   109.17  3.000
 525  C30  C29  C8   111.99  3.000
 525  C32  C29  C8   109.53  3.000
 525  H24  C30  H23  106.97  3.000
 525  H24  C30  H22  107.74  3.000
 525  H23  C30  H22  107.23  3.000
 525  H24  C30  C29  112.33  3.000
 525  H23  C30  C29  110.19  3.000
 525  H22  C30  C29  112.11  3.000
 525  H27  C31  H26  107.05  3.000
 525  H27  C31  H25  107.68  3.000
 525  H26  C31  H25  107.59  3.000
 525  H27  C31  C29  112.77  3.000
 525  H26  C31  C29  110.27  3.000
 525  H25  C31  C29  111.25  3.000
 525  H30  C32  H29  107.54  3.000
 525  H30  C32  H28  107.89  3.000
 525  H29  C32  H28  107.12  3.000
 525  H30  C32  C29  111.41  3.000
 525  H29  C32  C29  110.21  3.000
 525  H28  C32  C29  112.45  3.000
 525  H31  C34  C36  110.41  3.000
 525  H31  C34  C35  110.45  3.000
 525  C36  C34  C35  103.48  3.000
 525  H31  C34  O19  109.16  3.000
 525  C35  C34  O19  114.20  3.000
 525  C36  C34  O19  108.99  3.000
 525  H33  C35  H32  108.08  3.000
 525  H33  C35  O37  110.72  3.000
 525  H32  C35  O37  108.68  3.000
 525  H33  C35  C34  110.25  3.000
 525  H32  C35  C34  112.33  3.000
 525  O37  C35  C34  106.78  3.000
 525  H35  C36  H34  108.60  3.000
 525  H35  C36  C38  109.99  3.000
 525  H34  C36  C38  113.35  3.000
 525  H35  C36  C34  110.13  3.000
 525  H34  C36  C34  113.19  3.000
 525  C38  C36  C34  101.43  3.000
 525  C38  O37  C35  107.89  3.000
 525  H37  C38  H36  108.05  3.000
 525  H37  C38  O37  108.92  3.000
 525  H36  C38  O37  111.25  3.000
 525  H37  C38  C36  113.50  3.000
 525  H36  C38  C36  110.86  3.000
 525  O37  C38  C36  104.24  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
 525  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 525  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 525  CONST_03  C6   C1   C2   C3      0.00   0.0  0
 525  CONST_04  C24  C23  C22  C21     0.00   0.0  0
 525  CONST_05  C24  C25  C26  C21     0.00   0.0  0
 525  CONST_06  C25  C26  C21  C22     0.00   0.0  0
 525  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 525  CONST_08  C26  C21  C22  C23     0.00   0.0  0
 525  CONST_09  C26  C25  C24  C23     0.00   0.0  0
 525  CONST_10  F33  C2   C3   C4    180.00   0.0  0
 525  CONST_11  F33  C2   C1   C6    180.00   0.0  0
 525  CONST_12  C23  C22  C21  C16   180.00   0.0  0
 525  CONST_13  C25  C26  C21  C16   180.00   0.0  0
 525  CONST_14  H2   C3   C2   C1    180.00   0.0  0
 525  CONST_15  H3   C6   C1   C2    180.00   0.0  0
 525  CONST_16  H1   C1   C2   C3    180.00   0.0  0
 525  CONST_17  H18  C23  C22  C21   180.00   0.0  0
 525  CONST_18  H20  C25  C26  C21   180.00   0.0  0
 525  CONST_19  H21  C26  C21  C22   180.00   0.0  0
 525  CONST_20  H19  C24  C23  C22   180.00   0.0  0
 525  CONST_21  H17  C22  C23  C24   180.00   0.0  0
 525  Var_01    O37  C38  C36  C34   -39.66  30.0  1
 525  Var_02    C36  C38  O37  C35    38.00  30.0  1
 525  Var_03    H32  C35  O37  C38  -141.54  30.0  1
 525  Var_04    C22  C21  C16  C14    96.26  30.0  2
 525  Var_05    H28  C32  C29  C8     69.00  30.0  3
 525  Var_06    H22  C30  C29  C8     59.35  30.0  3
 525  Var_07    H25  C31  C29  C8     56.01  30.0  3
 525  Var_08    O19  C18  N17  C14  -165.79  30.0  1

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
 525  chir_01  C8   C29  C9   C7   positiv
 525  chir_02  C13  O15  C12  C14  positiv
 525  chir_03  C14  N17  C16  C13  negativ
 525  chir_04  C34  O19  C35  C36  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
 525  plan-1  C16  0.020
 525  plan-1  C21  0.020
 525  plan-1  C22  0.020
 525  plan-1  C23  0.020
 525  plan-1  C24  0.020
 525  plan-1  C25  0.020
 525  plan-1  C26  0.020
 525  plan-1  H17  0.020
 525  plan-1  H18  0.020
 525  plan-1  H19  0.020
 525  plan-1  H20  0.020
 525  plan-1  H21  0.020
 525  plan-2  C1   0.020
 525  plan-2  C2   0.020
 525  plan-2  C3   0.020
 525  plan-2  C4   0.020
 525  plan-2  C5   0.020
 525  plan-2  C6   0.020
 525  plan-2  C7   0.020
 525  plan-2  S11  0.020
 525  plan-2  F33  0.020
 525  plan-2  H1   0.020
 525  plan-2  H2   0.020
 525  plan-2  H3   0.020
 525  plan-3  C9   0.020
 525  plan-3  N10  0.020
 525  plan-3  S11  0.020
 525  plan-3  C12  0.020
 525  plan-4  N17  0.020
 525  plan-4  C18  0.020
 525  plan-4  O19  0.020
 525  plan-4  O20  0.020

