# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 23:48:18 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
#
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
 478  478  '(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate'  ligand  70  35  .  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_478
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
 478  C1    C  CH2   0  -0.193   5.8872  -0.5468  -0.7201
 478  C2    C  CH2   0  -0.504   5.7530   0.7795  -2.7317
 478  C3    C  C     0   0.758   2.8588  -0.6544  -1.0374
 478  C4    C  CR15  0  -0.006   4.9992  -0.3017  -1.9572
 478  C5    C  CH1   0  -0.084   0.6469  -0.6441   0.0215
 478  C6    C  CH1   0   0.012  -0.7110  -0.5369  -0.6888
 478  C7    C  CH2   0  -0.558   0.6699   0.0270   1.4076
 478  C8    C  CR6   0   0.148   2.0328  -0.0438   2.0357
 478  C9    C  CR16  0  -0.308   2.9245   1.0206   1.9350
 478  C10   C  CR16  0  -0.290   2.4484  -1.2013   2.6892
 478  C11   C  CR16  0  -0.244   4.2018   0.9323   2.4731
 478  C12   C  CR16  0  -0.241   3.7226  -1.2948   3.2296
 478  C13   C  CR16  0  -0.270   4.6052  -0.2272   3.1214
 478  C14   C  CH2   0  -0.341  -1.7945  -1.3048   0.0708
 478  C15   C  CH2   0  -0.275  -3.3431  -1.7279  -1.8514
 478  C16   C  CH1   0  -0.249  -3.3487  -3.2562  -1.8968
 478  C17   C  CR6   0  -0.237  -3.8514   1.1771   0.5666
 478  C18   C  CR16  0  -0.216  -4.0623   2.0649  -0.4873
 478  C19   C  CR16  0  -0.322  -3.6353   3.3698  -0.3893
 478  C20   C  CR6   0   0.351  -2.9664   3.8263   0.7624
 478  C21   C  CR16  0  -0.322  -2.7633   2.9185   1.8157
 478  C22   C  CR16  0  -0.263  -3.2074   1.6141   1.7210
 478  C23   C  CH3   0  -0.659  -4.4110  -3.8529  -0.9835
 478  C24   C  CH3   0  -0.653  -3.5468  -3.7056  -3.3403
 478  C25   C  CH2   0  -0.187   7.1473   0.7003  -2.1284
 478  N1    N  NH1   0  -0.661   1.6625  -0.0711  -0.8304
 478  N2    N  N     0  -0.589  -3.1123  -1.1788  -0.5242
 478  N3    N  NH2   0  -0.853  -2.4971   5.0965   0.8361
 478  O1    O  O2    0  -0.492   3.6990   0.1943  -1.6418
 478  O2    O  O     0  -0.510   3.1495  -1.7958  -0.7449
 478  O3    O  OH1   0  -0.653  -1.0582   0.7983  -0.9618
 478  O4    O  OS    0  -0.660  -4.2927  -1.1029   1.7119
 478  O5    O  OS    0  -0.659  -5.5324  -0.5853  -0.4065
 478  O6    O  O     0  -0.492   6.9187   0.4188  -0.7623
 478  S1    S  S     0   1.378  -4.3092  -0.5089   0.3802
 478  H11A  H  HCH2  0   0.251   5.3485  -0.4451   0.2234
 478  H12A  H  HCH2  0   0.215   6.3030  -1.5605  -0.7673
 478  H21A  H  HCH2  0   0.257   5.7417   0.6174  -3.8085
 478  H22A  H  HCH2  0   0.252   5.3140   1.7580  -2.5274
 478  H4    H  HCR5  0   0.259   4.9039  -1.2156  -2.5462
 478  H5    H  HCH1  0   0.271   0.8786  -1.7040   0.1406
 478  H6    H  HCH1  0   0.258  -0.5744  -1.0050  -1.6684
 478  H71   H  HCH2  0   0.246   0.3650   1.0731   1.3123
 478  H72   H  HCH2  0   0.264  -0.0573  -0.4591   2.0619
 478  H9    H  HCR6  0   0.245   2.6152   1.9315   1.4354
 478  H10   H  HCR6  0   0.244   1.7656  -2.0392   2.7744
 478  H11   H  HCR6  0   0.252   4.8836   1.7686   2.3848
 478  H12   H  HCR6  0   0.252   4.0279  -2.2012   3.7368
 478  H13   H  HCR6  0   0.252   5.6001  -0.2975   3.5424
 478  H141  H  HCH2  0   0.274  -1.5052  -2.3590   0.1184
 478  H142  H  HCH2  0   0.267  -1.8447  -0.9756   1.1096
 478  H151  H  HCH2  0   0.251  -2.5691  -1.3430  -2.5213
 478  H152  H  HCH2  0   0.262  -4.2892  -1.3479  -2.2356
 478  H16   H  HCH1  0   0.225  -2.3684  -3.6180  -1.5659
 478  H18   H  HCR6  0   0.277  -4.5627   1.7415  -1.3908
 478  H19   H  HCR6  0   0.274  -3.8111   4.0532  -1.2107
 478  H21   H  HCR6  0   0.274  -2.2611   3.2468   2.7164
 478  H22   H  HCR6  0   0.284  -3.0522   0.9442   2.5564
 478  H231  H  HCH3  0   0.217  -5.4089  -3.5127  -1.2683
 478  H232  H  HCH3  0   0.230  -4.4006  -4.9421  -1.0435
 478  H233  H  HCH3  0   0.225  -4.2516  -3.5830   0.0610
 478  H241  H  HCH3  0   0.228  -2.7895  -3.2815  -4.0024
 478  H242  H  HCH3  0   0.233  -3.4865  -4.7912  -3.4240
 478  H243  H  HCH3  0   0.218  -4.5265  -3.3994  -3.7155
 478  H251  H  HCH2  0   0.209   7.7354  -0.0967  -2.6037
 478  H252  H  HCH2  0   0.241   7.7096   1.6305  -2.2094
 478  HN1   H  HNH1  0   0.393   1.5606   0.9026  -1.0746
 478  HN31  H  HNH2  0   0.396  -2.8520   5.7803   0.1893
 478  HN32  H  HNH2  0   0.395  -2.2451   5.4648   1.7377
 478  HO3   H  HOH1  0   0.450  -1.3912   1.2235  -0.1643

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
 478  C1   C4    single    1.542  0.020  1.542
 478  C1   O6    single    1.414  0.020  1.414
 478  C1   H11A  single    0.970  0.020  1.090
 478  C1   H12A  single    0.970  0.020  1.090
 478  C2   C4    single    1.529  0.020  1.529
 478  C2   C25   single    1.521  0.020  1.521
 478  C2   H21A  single    0.970  0.020  1.090
 478  C2   H22A  single    0.970  0.020  1.090
 478  C3   N1    single    1.347  0.020  1.347
 478  C3   O1    single    1.338  0.020  1.338
 478  C3   O2    double    1.214  0.020  1.214
 478  C4   O1    single    1.427  0.020  1.427
 478  C4   H4    single    0.970  0.020  1.090
 478  C5   C6    single    1.536  0.020  1.536
 478  C5   C7    single    1.540  0.020  1.540
 478  C5   N1    single    1.444  0.020  1.444
 478  C5   H5    single    0.970  0.020  1.090
 478  C6   C14   single    1.530  0.020  1.530
 478  C6   O3    single    1.406  0.020  1.406
 478  C6   H6    single    0.970  0.020  1.090
 478  C7   C8    single    1.502  0.020  1.502
 478  C7   H71   single    0.970  0.020  1.090
 478  C7   H72   single    0.970  0.020  1.090
 478  C8   C9    aromatic  1.392  0.020  1.392
 478  C8   C10   aromatic  1.393  0.020  1.393
 478  C9   C11   aromatic  1.389  0.020  1.389
 478  C9   H9    single    0.930  0.020  1.080
 478  C10  C12   aromatic  1.387  0.020  1.387
 478  C10  H10   single    0.930  0.020  1.080
 478  C11  C13   aromatic  1.388  0.020  1.388
 478  C11  H11   single    0.930  0.020  1.080
 478  C12  C13   aromatic  1.389  0.020  1.389
 478  C12  H12   single    0.930  0.020  1.080
 478  C13  H13   single    0.930  0.020  1.080
 478  C14  N2    single    1.451  0.020  1.451
 478  C14  H141  single    0.970  0.020  1.090
 478  C14  H142  single    0.970  0.020  1.090
 478  C15  C16   single    1.529  0.020  1.529
 478  C15  N2    single    1.455  0.020  1.455
 478  C15  H151  single    0.970  0.020  1.090
 478  C15  H152  single    0.970  0.020  1.090
 478  C16  C23   single    1.523  0.020  1.523
 478  C16  C24   single    1.525  0.020  1.525
 478  C16  H16   single    0.970  0.020  1.090
 478  C17  C18   aromatic  1.394  0.020  1.394
 478  C17  C22   aromatic  1.392  0.020  1.392
 478  C17  S1    single    1.757  0.020  1.757
 478  C18  C19   aromatic  1.376  0.020  1.376
 478  C18  H18   single    0.930  0.020  1.080
 478  C19  C20   aromatic  1.408  0.020  1.408
 478  C19  H19   single    0.930  0.020  1.080
 478  C20  C21   aromatic  1.405  0.020  1.405
 478  C20  N3    single    1.356  0.020  1.356
 478  C21  C22   aromatic  1.381  0.020  1.381
 478  C21  H21   single    0.930  0.020  1.080
 478  C22  H22   single    0.930  0.020  1.080
 478  C23  H231  single    0.970  0.020  1.090
 478  C23  H232  single    0.970  0.020  1.090
 478  C23  H233  single    0.970  0.020  1.090
 478  C24  H241  single    0.970  0.020  1.090
 478  C24  H242  single    0.970  0.020  1.090
 478  C24  H243  single    0.970  0.020  1.090
 478  C25  O6    single    1.413  0.020  1.413
 478  C25  H251  single    0.970  0.020  1.090
 478  C25  H252  single    0.970  0.020  1.090
 478  N1   HN1   single    0.860  0.020  1.020
 478  N2   S1    single    1.643  0.020  1.643
 478  N3   HN31  single    0.890  0.020  1.040
 478  N3   HN32  single    0.890  0.020  1.040
 478  O3   HO3   single    0.850  0.020  0.980
 478  O4   S1    double    1.458  0.020  1.458
 478  O5   S1    double    1.456  0.020  1.456

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
 478  H12A  C1   H11A  108.09  3.000
 478  H12A  C1   O6    110.70  3.000
 478  H11A  C1   O6    108.81  3.000
 478  H12A  C1   C4    109.30  3.000
 478  H11A  C1   C4    113.23  3.000
 478  O6    C1   C4    106.72  3.000
 478  H22A  C2   H21A  108.32  3.000
 478  H22A  C2   C25   109.94  3.000
 478  H21A  C2   C25   113.19  3.000
 478  H22A  C2   C4    109.93  3.000
 478  H21A  C2   C4    112.99  3.000
 478  C25   C2   C4    102.37  3.000
 478  O2    C3   O1    123.69  3.000
 478  O2    C3   N1    125.67  3.000
 478  O1    C3   N1    110.63  3.000
 478  H4    C4   O1    109.32  3.000
 478  H4    C4   C2    111.22  3.000
 478  O1    C4   C2    108.39  3.000
 478  H4    C4   C1    110.49  3.000
 478  O1    C4   C1    113.74  3.000
 478  C2    C4   C1    103.58  3.000
 478  H5    C5   N1    107.48  3.000
 478  H5    C5   C7    108.77  3.000
 478  N1    C5   C7    110.34  3.000
 478  H5    C5   C6    107.81  3.000
 478  N1    C5   C6    108.73  3.000
 478  C7    C5   C6    113.51  3.000
 478  H6    C6   O3    105.26  3.000
 478  H6    C6   C14   108.55  3.000
 478  O3    C6   C14   113.45  3.000
 478  H6    C6   C5    105.89  3.000
 478  O3    C6   C5    111.98  3.000
 478  C14   C6   C5    111.19  3.000
 478  H72   C7   H71   106.99  3.000
 478  H72   C7   C8    109.42  3.000
 478  H71   C7   C8    109.53  3.000
 478  H72   C7   C5    109.59  3.000
 478  H71   C7   C5    109.52  3.000
 478  C8    C7   C5    111.67  3.000
 478  C10   C8   C9    118.57  3.000
 478  C10   C8   C7    120.40  3.000
 478  C9    C8   C7    120.98  3.000
 478  H9    C9   C11   119.63  3.000
 478  H9    C9   C8    119.54  3.000
 478  C11   C9   C8    120.82  3.000
 478  H10   C10  C12   119.72  3.000
 478  H10   C10  C8    119.42  3.000
 478  C12   C10  C8    120.86  3.000
 478  H11   C11  C13   120.02  3.000
 478  H11   C11  C9    119.89  3.000
 478  C13   C11  C9    120.08  3.000
 478  H12   C12  C13   120.04  3.000
 478  H12   C12  C10   119.86  3.000
 478  C13   C12  C10   120.09  3.000
 478  H13   C13  C12   120.23  3.000
 478  H13   C13  C11   120.19  3.000
 478  C12   C13  C11   119.57  3.000
 478  H142  C14  H141  105.15  3.000
 478  H142  C14  N2    108.81  3.000
 478  H141  C14  N2    109.97  3.000
 478  H142  C14  C6    110.73  3.000
 478  H141  C14  C6    108.54  3.000
 478  N2    C14  C6    113.32  3.000
 478  H152  C15  H151  106.01  3.000
 478  H152  C15  N2    109.13  3.000
 478  H151  C15  N2    108.28  3.000
 478  H152  C15  C16   109.57  3.000
 478  H151  C15  C16   109.65  3.000
 478  N2    C15  C16   113.89  3.000
 478  H16   C16  C24   107.73  3.000
 478  H16   C16  C23   108.27  3.000
 478  C24   C16  C23   111.20  3.000
 478  H16   C16  C15   108.53  3.000
 478  C24   C16  C15   108.86  3.000
 478  C23   C16  C15   112.12  3.000
 478  S1    C17  C22   120.64  3.000
 478  S1    C17  C18   119.44  3.000
 478  C22   C17  C18   119.80  3.000
 478  H18   C18  C19   119.08  3.000
 478  H18   C18  C17   120.72  3.000
 478  C19   C18  C17   120.20  3.000
 478  H19   C19  C20   119.54  3.000
 478  H19   C19  C18   119.60  3.000
 478  C20   C19  C18   120.86  3.000
 478  N3    C20  C21   120.95  3.000
 478  N3    C20  C19   120.84  3.000
 478  C21   C20  C19   118.19  3.000
 478  H21   C21  C22   119.53  3.000
 478  H21   C21  C20   119.66  3.000
 478  C22   C21  C20   120.81  3.000
 478  H22   C22  C21   119.05  3.000
 478  H22   C22  C17   120.81  3.000
 478  C21   C22  C17   120.13  3.000
 478  H233  C23  H232  107.36  3.000
 478  H233  C23  H231  107.83  3.000
 478  H232  C23  H231  107.79  3.000
 478  H233  C23  C16   112.05  3.000
 478  H232  C23  C16   110.59  3.000
 478  H231  C23  C16   111.04  3.000
 478  H243  C24  H242  107.59  3.000
 478  H243  C24  H241  107.75  3.000
 478  H242  C24  H241  107.58  3.000
 478  H243  C24  C16   111.03  3.000
 478  H242  C24  C16   111.03  3.000
 478  H241  C24  C16   111.68  3.000
 478  H252  C25  H251  108.10  3.000
 478  H252  C25  O6    108.98  3.000
 478  H251  C25  O6    111.12  3.000
 478  H252  C25  C2    113.51  3.000
 478  H251  C25  C2    110.91  3.000
 478  O6    C25  C2    104.21  3.000
 478  HN1   N1   C5    117.03  3.000
 478  HN1   N1   C3    118.07  3.000
 478  C5    N1   C3    122.92  3.000
 478  S1    N2   C15   122.72  3.000
 478  S1    N2   C14   118.11  3.000
 478  C15   N2   C14   119.03  3.000
 478  HN32  N3   HN31  114.57  3.000
 478  HN32  N3   C20   118.57  3.000
 478  HN31  N3   C20   118.66  3.000
 478  C4    O1   C3    116.83  3.000
 478  HO3   O3   C6    110.11  3.000
 478  C25   O6   C1    106.43  3.000
 478  O5    S1   O4    118.78  3.000
 478  O5    S1   N2    107.04  3.000
 478  O4    S1   N2    109.17  3.000
 478  O5    S1   C17   109.05  3.000
 478  O4    S1   C17   106.93  3.000
 478  N2    S1   C17   105.06  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
 478  CONST_01  C13   C11  C9   C8      0.00   0.0  0
 478  CONST_02  C13   C12  C10  C8      0.00   0.0  0
 478  CONST_03  C12   C10  C8   C9      0.00   0.0  0
 478  CONST_04  C12   C13  C11  C9      0.00   0.0  0
 478  CONST_05  C11   C9   C8   C10     0.00   0.0  0
 478  CONST_06  C11   C13  C12  C10     0.00   0.0  0
 478  CONST_07  C20   C19  C18  C17     0.00   0.0  0
 478  CONST_08  C20   C21  C22  C17     0.00   0.0  0
 478  CONST_09  C21   C22  C17  C18     0.00   0.0  0
 478  CONST_10  C21   C20  C19  C18     0.00   0.0  0
 478  CONST_11  C22   C17  C18  C19     0.00   0.0  0
 478  CONST_12  C22   C21  C20  C19     0.00   0.0  0
 478  CONST_13  C11   C9   C8   C7    180.00   0.0  0
 478  CONST_14  C12   C10  C8   C7    180.00   0.0  0
 478  CONST_15  N3    C20  C19  C18   180.00   0.0  0
 478  CONST_16  S1    C17  C18  C19   180.00   0.0  0
 478  CONST_17  S1    C17  C22  C21   180.00   0.0  0
 478  CONST_18  N3    C20  C21  C22   180.00   0.0  0
 478  CONST_19  H11   C11  C9   C8    180.00   0.0  0
 478  CONST_20  H12   C12  C10  C8    180.00   0.0  0
 478  CONST_21  H10   C10  C8   C9    180.00   0.0  0
 478  CONST_22  H13   C13  C11  C9    180.00   0.0  0
 478  CONST_23  H9    C9   C8   C10   180.00   0.0  0
 478  CONST_24  H19   C19  C18  C17   180.00   0.0  0
 478  CONST_25  H21   C21  C22  C17   180.00   0.0  0
 478  CONST_26  H22   C22  C17  C18   180.00   0.0  0
 478  CONST_27  H18   C18  C19  C20   180.00   0.0  0
 478  Var_01    C2    C25  O6   C1     42.01  30.0  1
 478  Var_02    O6    C25  C2   C4    -36.33  30.0  1
 478  Var_03    H11A  C1   O6   C25  -152.56  30.0  1
 478  Var_04    C9    C8   C7   C5     96.30  30.0  2
 478  Var_05    N2    S1   C17  C18    78.05  30.0  2
 478  Var_06    N1    C3   O1   C4   -178.39  30.0  1
 478  Var_07    C17   S1   N2   C14    67.99  30.0  3
 478  Var_08    O1    C3   N1   C5   -167.83  30.0  1
 478  Var_09    C15   N2   C14  C6     64.69  30.0  3
 478  Var_10    C16   C15  N2   C14    70.43  30.0  2
 478  Var_11    N2    C15  C16  C23    58.62  30.0  1
 478  Var_12    H231  C23  C16  C15    59.76  30.0  3
 478  Var_13    H241  C24  C16  C15    55.95  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
 478  chir_01  C4  C1  C2  O1   positiv
 478  chir_02  C5  N1  C6  C7   positiv
 478  chir_03  C6  O3  C5  C14  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
 478  plan-1  C7    0.020
 478  plan-1  C8    0.020
 478  plan-1  C9    0.020
 478  plan-1  C10   0.020
 478  plan-1  C11   0.020
 478  plan-1  C12   0.020
 478  plan-1  C13   0.020
 478  plan-1  H9    0.020
 478  plan-1  H10   0.020
 478  plan-1  H11   0.020
 478  plan-1  H12   0.020
 478  plan-1  H13   0.020
 478  plan-2  C17   0.020
 478  plan-2  C18   0.020
 478  plan-2  C19   0.020
 478  plan-2  C20   0.020
 478  plan-2  C21   0.020
 478  plan-2  C22   0.020
 478  plan-2  N3    0.020
 478  plan-2  S1    0.020
 478  plan-2  H18   0.020
 478  plan-2  H19   0.020
 478  plan-2  H21   0.020
 478  plan-2  H22   0.020
 478  plan-3  C20   0.020
 478  plan-3  N3    0.020
 478  plan-3  HN31  0.020
 478  plan-3  HN32  0.020
 478  plan-4  C3    0.020
 478  plan-4  N1    0.020
 478  plan-4  O1    0.020
 478  plan-4  O2    0.020

