# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 04:53:19 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-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
 526  526  '(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-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_526
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
 526  C1   C  CR16  0  -0.428   4.1155   1.7542  -3.4069
 526  C2   C  CR6   0   0.573   4.2032   2.7815  -2.4896
 526  C3   C  CR16  0  -0.500   3.9836   2.5872  -1.1416
 526  C4   C  CR6   0   0.260   3.6582   1.3250  -0.6501
 526  C5   C  CR6   0  -0.239   3.5748   0.2823  -1.5763
 526  C6   C  CR16  0  -0.223   3.7979   0.4945  -2.9330
 526  C7   C  CH2   0  -0.550   3.3981   1.1951   0.8271
 526  C8   C  CH1   0  -0.251   4.0872   0.0082   1.5204
 526  C9   C  CH2   0  -0.257   3.1436  -1.1981   1.5273
 526  N10  N  N     0  -0.602   2.4132  -1.3772   0.2734
 526  S11  S  S     0   1.368   3.2508  -1.4059  -1.1238
 526  C12  C  CH2   0  -0.348   0.9999  -1.7301   0.2948
 526  C13  C  CH1   0   0.026   0.0889  -0.5198   0.1272
 526  C14  C  CH1   0  -0.080  -1.3935  -0.9036   0.2371
 526  O15  O  OH1   0  -0.655   0.3687   0.1962  -1.0523
 526  C16  C  CH2   0  -0.560  -1.8321  -1.9334  -0.8209
 526  N17  N  NH1   0  -0.661  -2.1920   0.2958   0.1575
 526  C18  C  C     0   0.758  -3.2449   0.5239   0.9663
 526  O19  O  O2    0  -0.492  -3.9567   1.5711   0.5315
 526  O20  O  O     0  -0.509  -3.5174  -0.1052   1.9677
 526  C21  C  CR6   0   0.148  -3.3135  -2.1811  -0.7928
 526  C22  C  CR16  0  -0.288  -3.8673  -3.0541   0.1401
 526  C23  C  CR16  0  -0.241  -5.2379  -3.2614   0.1949
 526  C24  C  CR16  0  -0.271  -6.0798  -2.5924  -0.6851
 526  C25  C  CR16  0  -0.244  -5.5397  -1.7173  -1.6176
 526  C26  C  CR16  0  -0.307  -4.1665  -1.5146  -1.6682
 526  O27  O  OS    0  -0.653   2.3927  -1.9697  -2.1605
 526  O28  O  OS    0  -0.653   4.5419  -2.0380  -0.8878
 526  C29  C  CT    0  -0.101   4.6020   0.3503   2.9450
 526  C30  C  CH3   0  -0.655   5.1684  -0.9103   3.6101
 526  C31  C  CH3   0  -0.640   5.7441   1.3646   2.8321
 526  C32  C  CH3   0  -0.656   3.4993   0.9328   3.8323
 526  F33  F  F     0  -0.307   4.5137   4.0102  -2.9181
 526  C34  C  CH1   0  -0.006  -5.0972   1.9358   1.3069
 526  C35  C  CH2   0  -0.192  -6.2537   0.9185   1.2235
 526  C36  C  CH2   0  -0.505  -5.6967   3.2119   0.7185
 526  O37  O  O2    0  -0.492  -7.3134   1.5616   0.5431
 526  C38  C  CH2   0  -0.187  -7.1902   2.9428   0.8170
 526  H1   H  HCR6  0   0.292   4.2892   1.9268  -4.4602
 526  H2   H  HCR6  0   0.283   4.0623   3.4257  -0.4613
 526  H3   H  HCR6  0   0.288   3.7232  -0.3207  -3.6398
 526  H4   H  HCH2  0   0.272   3.7086   2.1327   1.2858
 526  H5   H  HCH2  0   0.280   2.3171   1.1465   0.9870
 526  H6   H  HCH1  0   0.252   4.9802  -0.2634   0.9476
 526  H7   H  HCH2  0   0.269   3.6747  -2.1148   1.7877
 526  H8   H  HCH2  0   0.260   2.3763  -1.0406   2.2859
 526  H9   H  HCH2  0   0.278   0.8010  -2.4870  -0.4636
 526  H10  H  HCH2  0   0.283   0.7969  -2.2089   1.2539
 526  H11  H  HCH1  0   0.248   0.2911   0.1797   0.9454
 526  H12  H  HCH1  0   0.271  -1.5523  -1.3313   1.2286
 526  H13  H  HOH1  0   0.442   0.4087  -0.4064  -1.8024
 526  H14  H  HCH2  0   0.246  -1.5409  -1.5893  -1.8177
 526  H15  H  HCH2  0   0.266  -1.3030  -2.8719  -0.6417
 526  H16  H  HNH1  0   0.392  -2.0994   0.8633  -0.6714
 526  H17  H  HCR6  0   0.243  -3.2170  -3.5793   0.8303
 526  H18  H  HCR6  0   0.252  -5.6507  -3.9468   0.9244
 526  H19  H  HCR6  0   0.252  -7.1494  -2.7539  -0.6443
 526  H20  H  HCR6  0   0.251  -6.1869  -1.1895  -2.3064
 526  H21  H  HCR6  0   0.245  -3.7522  -0.8327  -2.4016
 526  H22  H  HCH3  0   0.228   5.9011  -1.4012   2.9652
 526  H23  H  HCH3  0   0.233   5.6707  -0.6485   4.5432
 526  H24  H  HCH3  0   0.231   4.3937  -1.6385   3.8543
 526  H25  H  HCH3  0   0.226   5.4310   2.3043   2.3750
 526  H26  H  HCH3  0   0.231   6.1339   1.6053   3.8228
 526  H27  H  HCH3  0   0.227   6.5695   0.9650   2.2386
 526  H28  H  HCH3  0   0.227   2.6541   0.2514   3.9445
 526  H29  H  HCH3  0   0.236   3.8892   1.1292   4.8329
 526  H30  H  HCH3  0   0.232   3.1160   1.8790   3.4458
 526  H31  H  HCH1  0   0.259  -4.7947   2.0861   2.3443
 526  H32  H  HCH2  0   0.251  -5.9861   0.0111   0.6796
 526  H33  H  HCH2  0   0.214  -6.5618   0.6308   2.2356
 526  H34  H  HCH2  0   0.257  -5.3883   4.1111   1.2499
 526  H35  H  HCH2  0   0.253  -5.4030   3.3166  -0.3279
 526  H36  H  HCH2  0   0.208  -7.5656   3.1831   1.8213
 526  H37  H  HCH2  0   0.241  -7.7807   3.5019   0.0911

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
 526  C38  O37  single    1.414  0.020  1.414
 526  C38  C36  single    1.521  0.020  1.521
 526  C32  C29  single    1.530  0.020  1.530
 526  O37  C35  single    1.414  0.020  1.414
 526  C36  C34  single    1.528  0.020  1.528
 526  C31  C29  single    1.532  0.020  1.532
 526  C30  C29  single    1.534  0.020  1.534
 526  C29  C8   single    1.553  0.020  1.553
 526  C35  C34  single    1.543  0.020  1.543
 526  C34  O19  single    1.427  0.020  1.427
 526  C8   C9   single    1.532  0.020  1.532
 526  C8   C7   single    1.538  0.020  1.538
 526  C9   N10  single    1.462  0.020  1.462
 526  O19  C18  single    1.339  0.020  1.339
 526  C7   C4   single    1.506  0.020  1.506
 526  O15  C13  single    1.408  0.020  1.408
 526  C18  O20  double    1.214  0.020  1.214
 526  C18  N17  single    1.347  0.020  1.347
 526  C13  C12  single    1.524  0.020  1.524
 526  C13  C14  single    1.535  0.020  1.535
 526  N17  C14  single    1.443  0.020  1.443
 526  C12  N10  single    1.457  0.020  1.457
 526  N10  S11  single    1.629  0.020  1.629
 526  C4   C3   aromatic  1.393  0.020  1.393
 526  C4   C5   aromatic  1.397  0.020  1.397
 526  C14  C16  single    1.540  0.020  1.540
 526  C3   C2   aromatic  1.379  0.020  1.379
 526  O28  S11  double    1.457  0.020  1.457
 526  S11  C5   single    1.778  0.020  1.778
 526  S11  O27  double    1.459  0.020  1.459
 526  C5   C6   aromatic  1.391  0.020  1.391
 526  C16  C21  single    1.502  0.020  1.502
 526  C2   F33  single    1.338  0.020  1.338
 526  C2   C1   aromatic  1.380  0.020  1.380
 526  C21  C26  aromatic  1.392  0.020  1.392
 526  C21  C22  aromatic  1.393  0.020  1.393
 526  C26  C25  aromatic  1.389  0.020  1.389
 526  C6   C1   aromatic  1.383  0.020  1.383
 526  C22  C23  aromatic  1.387  0.020  1.387
 526  C25  C24  aromatic  1.388  0.020  1.388
 526  C23  C24  aromatic  1.389  0.020  1.389
 526  C1   H1   single    0.930  0.020  1.080
 526  C3   H2   single    0.930  0.020  1.080
 526  C6   H3   single    0.930  0.020  1.080
 526  C7   H4   single    0.970  0.020  1.090
 526  C7   H5   single    0.970  0.020  1.090
 526  C8   H6   single    0.970  0.020  1.090
 526  C9   H7   single    0.970  0.020  1.090
 526  C9   H8   single    0.970  0.020  1.090
 526  C12  H9   single    0.970  0.020  1.090
 526  C12  H10  single    0.970  0.020  1.090
 526  C13  H11  single    0.970  0.020  1.090
 526  C14  H12  single    0.970  0.020  1.090
 526  O15  H13  single    0.850  0.020  0.980
 526  C16  H14  single    0.970  0.020  1.090
 526  C16  H15  single    0.970  0.020  1.090
 526  N17  H16  single    0.860  0.020  1.020
 526  C22  H17  single    0.930  0.020  1.080
 526  C23  H18  single    0.930  0.020  1.080
 526  C24  H19  single    0.930  0.020  1.080
 526  C25  H20  single    0.930  0.020  1.080
 526  C26  H21  single    0.930  0.020  1.080
 526  C30  H22  single    0.970  0.020  1.090
 526  C30  H23  single    0.970  0.020  1.090
 526  C30  H24  single    0.970  0.020  1.090
 526  C31  H25  single    0.970  0.020  1.090
 526  C31  H26  single    0.970  0.020  1.090
 526  C31  H27  single    0.970  0.020  1.090
 526  C32  H28  single    0.970  0.020  1.090
 526  C32  H29  single    0.970  0.020  1.090
 526  C32  H30  single    0.970  0.020  1.090
 526  C34  H31  single    0.970  0.020  1.090
 526  C35  H32  single    0.970  0.020  1.090
 526  C35  H33  single    0.970  0.020  1.090
 526  C36  H34  single    0.970  0.020  1.090
 526  C36  H35  single    0.970  0.020  1.090
 526  C38  H36  single    0.970  0.020  1.090
 526  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
 526  H1   C1   C6   121.07  3.000
 526  H1   C1   C2   121.23  3.000
 526  C6   C1   C2   117.70  3.000
 526  F33  C2   C3   118.64  3.000
 526  F33  C2   C1   119.04  3.000
 526  C3   C2   C1   122.31  3.000
 526  H2   C3   C4   119.80  3.000
 526  H2   C3   C2   119.56  3.000
 526  C4   C3   C2   120.64  3.000
 526  C7   C4   C5   125.15  3.000
 526  C5   C4   C3   117.14  3.000
 526  C7   C4   C3   117.69  3.000
 526  S11  C5   C6   114.98  3.000
 526  C6   C5   C4   121.54  3.000
 526  S11  C5   C4   123.43  3.000
 526  H3   C6   C5   120.75  3.000
 526  H3   C6   C1   118.58  3.000
 526  C5   C6   C1   120.66  3.000
 526  H5   C7   H4   104.98  3.000
 526  H5   C7   C8   110.04  3.000
 526  H4   C7   C8   110.30  3.000
 526  H5   C7   C4   108.54  3.000
 526  H4   C7   C4   106.84  3.000
 526  C8   C7   C4   115.57  3.000
 526  H6   C8   C29  105.32  3.000
 526  H6   C8   C9   108.03  3.000
 526  C29  C8   C9   111.94  3.000
 526  H6   C8   C7   108.72  3.000
 526  C9   C8   C7   109.51  3.000
 526  C29  C8   C7   113.09  3.000
 526  H8   C9   H7   107.33  3.000
 526  H8   C9   N10  105.24  3.000
 526  H7   C9   N10  110.18  3.000
 526  H8   C9   C8   108.84  3.000
 526  H7   C9   C8   111.28  3.000
 526  N10  C9   C8   113.60  3.000
 526  C12  N10  S11  120.47  3.000
 526  S11  N10  C9   118.74  3.000
 526  C12  N10  C9   120.11  3.000
 526  O28  S11  O27  117.95  3.000
 526  O27  S11  N10  108.29  3.000
 526  O28  S11  N10  108.92  3.000
 526  O27  S11  C5   107.06  3.000
 526  O28  S11  C5   106.97  3.000
 526  N10  S11  C5   107.17  3.000
 526  H10  C12  H9   105.85  3.000
 526  H10  C12  C13  109.50  3.000
 526  H9   C12  C13  111.46  3.000
 526  H10  C12  N10  107.44  3.000
 526  H9   C12  N10  109.58  3.000
 526  C13  C12  N10  112.70  3.000
 526  H11  C13  O15  105.33  3.000
 526  H11  C13  C14  106.53  3.000
 526  O15  C13  C14  112.27  3.000
 526  H11  C13  C12  108.34  3.000
 526  C14  C13  C12  111.76  3.000
 526  O15  C13  C12  112.16  3.000
 526  H12  C14  N17  107.17  3.000
 526  H12  C14  C16  108.70  3.000
 526  N17  C14  C16  111.11  3.000
 526  H12  C14  C13  107.67  3.000
 526  C16  C14  C13  113.14  3.000
 526  N17  C14  C13  108.82  3.000
 526  H13  O15  C13  110.03  3.000
 526  H15  C16  H14  106.91  3.000
 526  H15  C16  C21  109.45  3.000
 526  H14  C16  C21  109.35  3.000
 526  H15  C16  C14  108.89  3.000
 526  H14  C16  C14  109.87  3.000
 526  C21  C16  C14  112.22  3.000
 526  H16  N17  C18  118.03  3.000
 526  H16  N17  C14  117.52  3.000
 526  C18  N17  C14  122.69  3.000
 526  O20  C18  O19  123.65  3.000
 526  O20  C18  N17  125.67  3.000
 526  O19  C18  N17  110.67  3.000
 526  C34  O19  C18  116.64  3.000
 526  C26  C21  C22  118.53  3.000
 526  C22  C21  C16  120.54  3.000
 526  C26  C21  C16  120.90  3.000
 526  H17  C22  C23  119.68  3.000
 526  H17  C22  C21  119.45  3.000
 526  C23  C22  C21  120.87  3.000
 526  H18  C23  C24  120.03  3.000
 526  H18  C23  C22  119.86  3.000
 526  C24  C23  C22  120.11  3.000
 526  H19  C24  C25  120.25  3.000
 526  H19  C24  C23  120.20  3.000
 526  C25  C24  C23  119.55  3.000
 526  H20  C25  C26  119.78  3.000
 526  H20  C25  C24  120.15  3.000
 526  C26  C25  C24  120.07  3.000
 526  H21  C26  C25  119.63  3.000
 526  H21  C26  C21  119.51  3.000
 526  C25  C26  C21  120.86  3.000
 526  C32  C29  C31  109.14  3.000
 526  C31  C29  C30  107.51  3.000
 526  C32  C29  C30  109.12  3.000
 526  C30  C29  C8   109.83  3.000
 526  C31  C29  C8   108.99  3.000
 526  C32  C29  C8   112.14  3.000
 526  H24  C30  H23  107.19  3.000
 526  H24  C30  H22  107.96  3.000
 526  H23  C30  H22  107.68  3.000
 526  H24  C30  C29  112.55  3.000
 526  H23  C30  C29  110.09  3.000
 526  H22  C30  C29  111.16  3.000
 526  H27  C31  H26  107.70  3.000
 526  H27  C31  H25  107.72  3.000
 526  H26  C31  H25  107.03  3.000
 526  H27  C31  C29  111.18  3.000
 526  H26  C31  C29  110.21  3.000
 526  H25  C31  C29  112.79  3.000
 526  H30  C32  H29  107.09  3.000
 526  H30  C32  H28  107.80  3.000
 526  H29  C32  H28  107.13  3.000
 526  H30  C32  C29  112.19  3.000
 526  H29  C32  C29  110.03  3.000
 526  H28  C32  C29  112.33  3.000
 526  H31  C34  C36  111.10  3.000
 526  H31  C34  C35  110.50  3.000
 526  C36  C34  C35  103.64  3.000
 526  H31  C34  O19  109.29  3.000
 526  C35  C34  O19  113.66  3.000
 526  C36  C34  O19  108.53  3.000
 526  H33  C35  H32  108.11  3.000
 526  H33  C35  O37  110.67  3.000
 526  H32  C35  O37  108.79  3.000
 526  H33  C35  C34  109.50  3.000
 526  H32  C35  C34  113.05  3.000
 526  O37  C35  C34  106.74  3.000
 526  H35  C36  H34  108.20  3.000
 526  H35  C36  C38  110.07  3.000
 526  H34  C36  C38  113.12  3.000
 526  H35  C36  C34  110.10  3.000
 526  H34  C36  C34  112.99  3.000
 526  C38  C36  C34  102.28  3.000
 526  C38  O37  C35  106.61  3.000
 526  H37  C38  H36  108.15  3.000
 526  H37  C38  O37  108.96  3.000
 526  H36  C38  O37  111.16  3.000
 526  H37  C38  C36  113.46  3.000
 526  H36  C38  C36  110.85  3.000
 526  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
 526  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 526  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 526  CONST_03  C6   C1   C2   C3      0.00   0.0  0
 526  CONST_04  C24  C25  C26  C21     0.00   0.0  0
 526  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 526  CONST_06  C25  C26  C21  C22     0.00   0.0  0
 526  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 526  CONST_08  C26  C21  C22  C23     0.00   0.0  0
 526  CONST_09  C26  C25  C24  C23     0.00   0.0  0
 526  CONST_10  F33  C2   C3   C4    180.00   0.0  0
 526  CONST_11  F33  C2   C1   C6    180.00   0.0  0
 526  CONST_12  C25  C26  C21  C16   180.00   0.0  0
 526  CONST_13  C23  C22  C21  C16   180.00   0.0  0
 526  CONST_14  H2   C3   C2   C1    180.00   0.0  0
 526  CONST_15  H3   C6   C1   C2    180.00   0.0  0
 526  CONST_16  H1   C1   C2   C3    180.00   0.0  0
 526  CONST_17  H20  C25  C26  C21   180.00   0.0  0
 526  CONST_18  H18  C23  C22  C21   180.00   0.0  0
 526  CONST_19  H21  C26  C21  C22   180.00   0.0  0
 526  CONST_20  H19  C24  C23  C22   180.00   0.0  0
 526  CONST_21  H17  C22  C23  C24   180.00   0.0  0
 526  Var_01    O37  C38  C36  C34   -36.67  30.0  1
 526  Var_02    C36  C38  O37  C35    41.59  30.0  1
 526  Var_03    H32  C35  O37  C38  -151.29  30.0  1
 526  Var_04    C26  C21  C16  C14    96.66  30.0  2
 526  Var_05    H28  C32  C29  C8     58.87  30.0  3
 526  Var_06    H25  C31  C29  C8     61.51  30.0  3
 526  Var_07    H22  C30  C29  C8     51.96  30.0  3
 526  Var_08    O19  C18  N17  C14  -168.48  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
 526  chir_01  C8   C29  C9   C7   negativ
 526  chir_02  C13  O15  C12  C14  positiv
 526  chir_03  C14  N17  C16  C13  negativ
 526  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
 526  plan-1  C16  0.020
 526  plan-1  C21  0.020
 526  plan-1  C22  0.020
 526  plan-1  C23  0.020
 526  plan-1  C24  0.020
 526  plan-1  C25  0.020
 526  plan-1  C26  0.020
 526  plan-1  H17  0.020
 526  plan-1  H18  0.020
 526  plan-1  H19  0.020
 526  plan-1  H20  0.020
 526  plan-1  H21  0.020
 526  plan-2  C1   0.020
 526  plan-2  C2   0.020
 526  plan-2  C3   0.020
 526  plan-2  C4   0.020
 526  plan-2  C5   0.020
 526  plan-2  C6   0.020
 526  plan-2  C7   0.020
 526  plan-2  S11  0.020
 526  plan-2  F33  0.020
 526  plan-2  H1   0.020
 526  plan-2  H2   0.020
 526  plan-2  H3   0.020
 526  plan-3  C9   0.020
 526  plan-3  N10  0.020
 526  plan-3  S11  0.020
 526  plan-3  C12  0.020
 526  plan-4  N17  0.020
 526  plan-4  C18  0.020
 526  plan-4  O19  0.020
 526  plan-4  O20  0.020

