# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 09:42:01 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-[(4'-{[4-(2-methylpropanoyl)phenoxy]methyl}biphenyl-4-yl)sulfonyl]-D-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O
#
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
 886  886  N-[(4'-{[4-(2-methylpropanoyl)phenoxy]methyl}biphenyl-4-yl)sulfonyl]-D-valine  ligand  66  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_886
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
 886  C1    C  CH3    0  -0.646  -5.7587  -1.8890  -1.7320
 886  C2    C  CH1    0  -0.236  -7.0420  -1.8866  -0.9067
 886  C3    C  CH3    0  -0.655  -7.2319  -3.2362  -0.2207
 886  C4    C  CH1    0  -0.194  -7.0366  -0.7296   0.1060
 886  C5    C  C      0   0.431  -8.3100  -0.7206   0.9838
 886  O1    O  O      0  -0.603  -9.2962  -0.1365   0.4901
 886  O2    O  OC    -1  -0.600  -8.2523  -1.3166   2.0729
 886  N1    N  NC1    0  -0.722  -6.9179   0.5324  -0.6360
 886  S1    S  S      0   1.366  -6.1543   1.7792   0.1174
 886  O3    O  OS     0  -0.671  -6.3736   2.9559  -0.7147
 886  O4    O  OS     0  -0.656  -6.4747   1.8779   1.5378
 886  C6    C  CR6    0  -0.209  -4.4625   1.2762  -0.0150
 886  C7    C  CR16   0  -0.217  -3.7705   0.8511   1.1078
 886  C8    C  CR16   0  -0.301  -2.4493   0.4528   0.9785
 886  C9    C  CR6    0   0.101  -1.8097   0.4811  -0.2600
 886  C10   C  CR16   0  -0.301  -2.5291   0.9195  -1.3752
 886  C11   C  CR16   0  -0.200  -3.8479   1.3151  -1.2601
 886  C12   C  CR6    0   0.080  -0.4019   0.0614  -0.3939
 886  C13   C  CR16   0  -0.293   0.4602   0.7295  -1.2660
 886  C14   C  CR16   0  -0.269   1.7809   0.3356  -1.3941
 886  C15   C  CR6    0   0.091   2.2764  -0.7374  -0.6588
 886  C16   C  CR16   0  -0.281   1.4212  -1.4048   0.2099
 886  C17   C  CR16   0  -0.292   0.0979  -1.0127   0.3414
 886  C18   C  CH2    0  -0.276   3.7138  -1.1391  -0.7818
 886  O5    O  O2     0  -0.459   4.4769  -0.2025  -0.0264
 886  C19   C  CR6    0   0.397   5.8117  -0.3152  -0.0088
 886  C20   C  CR16   0  -0.367   6.5274  -1.3309  -0.6450
 886  C21   C  CR16   0  -0.249   7.9081  -1.3524  -0.5573
 886  C22   C  CR6    0  -0.038   8.6153  -0.3794   0.1492
 886  C23   C  CR16   0  -0.279   7.8806   0.6309   0.7792
 886  C24   C  CR16   0  -0.331   6.5040   0.6663   0.7060
 886  C25   C  C      0   0.397  10.0977  -0.4653   0.2049
 886  O6    O  O      0  -0.409  10.6712  -1.4237  -0.2756
 886  C26   C  CH1    0  -0.392  10.8813   0.6770   0.8245
 886  C27   C  CH3    0  -0.645  12.2795   0.2459   1.2449
 886  C28   C  CH3    0  -0.654  10.9419   1.8327  -0.1837
 886  H11   H  HCH3   0   0.225  -5.7615  -2.7132  -2.4469
 886  H12   H  HCH3   0   0.234  -5.6355  -0.9608  -2.2878
 886  H13   H  HCH3   0   0.209  -4.8811  -2.0064  -1.0904
 886  H21   H  HCH1   0   0.218  -7.8883  -1.7275  -1.5858
 886  H31   H  HCH3   0   0.232  -8.1949  -3.3186   0.2799
 886  H32   H  HCH3   0   0.223  -7.1719  -4.0414  -0.9541
 886  H33   H  HCH3   0   0.213  -6.4536  -3.4107   0.5259
 886  H41   H  HCH1   0   0.236  -6.1555  -0.8536   0.7434
 886  H1N1  H  HNC1   0   0.394  -7.8431   0.8337  -0.9443
 886  H71   H  HCR6   0   0.284  -4.2436   0.8318   2.0800
 886  H81   H  HCR6   0   0.268  -1.9100   0.1385   1.8624
 886  H101  H  HCR6   0   0.269  -2.0599   0.9338  -2.3504
 886  H111  H  HCR6   0   0.284  -4.3883   1.6390  -2.1394
 886  H131  H  HCR6   0   0.262   0.1030   1.5778  -1.8363
 886  H141  H  HCR6   0   0.260   2.4323   0.8689  -2.0757
 886  H161  H  HCR6   0   0.260   1.7860  -2.2484   0.7833
 886  H171  H  HCR6   0   0.262  -0.5534  -1.5647   1.0069
 886  H181  H  HCH2   0   0.251   3.8635  -2.1531  -0.3984
 886  H182  H  HCH2   0   0.250   4.0325  -1.1240  -1.8290
 886  H201  H  HCR6   0   0.288   6.0288  -2.1097  -1.2053
 886  H211  H  HCR6   0   0.264   8.4454  -2.1494  -1.0536
 886  H231  H  HCR6   0   0.263   8.3764   1.4100   1.3421
 886  H241  H  HCR6   0   0.271   5.9508   1.4552   1.1993
 886  H261  H  HCH1   0   0.257  10.3507   1.0277   1.7138
 886  H271  H  HCH3   0   0.224  12.8731  -0.0854   0.3929
 886  H272  H  HCH3   0   0.232  12.8002   1.0858   1.7053
 886  H273  H  HCH3   0   0.234  12.2513  -0.5652   1.9726
 886  H281  H  HCH3   0   0.240   9.9531   2.1880  -0.4731
 886  H282  H  HCH3   0   0.244  11.4826   2.6750   0.2479
 886  H283  H  HCH3   0   0.232  11.4679   1.5271  -1.0896

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
 886  O1   C5    deloc     1.248  0.020  1.248
 886  C3   C2    single    1.526  0.020  1.526
 886  O2   C5    deloc     1.243  0.020  1.243
 886  C5   C4    single    1.547  0.020  1.547
 886  C2   C4    single    1.538  0.020  1.538
 886  C2   C1    single    1.526  0.020  1.526
 886  C27  C26   single    1.522  0.020  1.522
 886  C4   N1    single    1.469  0.020  1.469
 886  C21  C20   aromatic  1.384  0.020  1.384
 886  C21  C22   aromatic  1.395  0.020  1.395
 886  C20  C19   aromatic  1.396  0.020  1.396
 886  C16  C17   aromatic  1.386  0.020  1.386
 886  C16  C15   aromatic  1.390  0.020  1.390
 886  C17  C12   aromatic  1.394  0.020  1.394
 886  N1   S1    single    1.645  0.020  1.645
 886  C26  C25   single    1.517  0.020  1.517
 886  C26  C28   single    1.535  0.020  1.535
 886  C18  C15   single    1.497  0.020  1.497
 886  C18  O5    single    1.425  0.020  1.425
 886  C25  C22   single    1.486  0.020  1.486
 886  C25  O6    double    1.216  0.020  1.216
 886  C22  C23   aromatic  1.399  0.020  1.399
 886  C15  C14   aromatic  1.392  0.020  1.392
 886  C12  C9    single    1.475  0.020  1.475
 886  C12  C13   aromatic  1.396  0.020  1.396
 886  C19  O5    single    1.340  0.020  1.340
 886  C19  C24   aromatic  1.398  0.020  1.398
 886  C8   C9    aromatic  1.394  0.020  1.394
 886  C8   C7    aromatic  1.386  0.020  1.386
 886  C9   C10   aromatic  1.398  0.020  1.398
 886  C7   C6    aromatic  1.386  0.020  1.386
 886  C14  C13   aromatic  1.384  0.020  1.384
 886  C10  C11   aromatic  1.382  0.020  1.382
 886  C23  C24   aromatic  1.379  0.020  1.379
 886  C6   C11   aromatic  1.389  0.020  1.389
 886  C6   S1    single    1.770  0.020  1.770
 886  S1   O4    double    1.459  0.020  1.459
 886  S1   O3    double    1.458  0.020  1.458
 886  C1   H11   single    0.970  0.020  1.090
 886  C1   H12   single    0.970  0.020  1.090
 886  C1   H13   single    0.970  0.020  1.090
 886  C2   H21   single    0.970  0.020  1.090
 886  C3   H31   single    0.970  0.020  1.090
 886  C3   H32   single    0.970  0.020  1.090
 886  C3   H33   single    0.970  0.020  1.090
 886  C4   H41   single    0.970  0.020  1.090
 886  N1   H1N1  single    0.890  0.020  1.040
 886  C7   H71   single    0.930  0.020  1.080
 886  C8   H81   single    0.930  0.020  1.080
 886  C10  H101  single    0.930  0.020  1.080
 886  C11  H111  single    0.930  0.020  1.080
 886  C13  H131  single    0.930  0.020  1.080
 886  C14  H141  single    0.930  0.020  1.080
 886  C16  H161  single    0.930  0.020  1.080
 886  C17  H171  single    0.930  0.020  1.080
 886  C18  H181  single    0.970  0.020  1.090
 886  C18  H182  single    0.970  0.020  1.090
 886  C20  H201  single    0.930  0.020  1.080
 886  C21  H211  single    0.930  0.020  1.080
 886  C23  H231  single    0.930  0.020  1.080
 886  C24  H241  single    0.930  0.020  1.080
 886  C26  H261  single    0.970  0.020  1.090
 886  C27  H271  single    0.970  0.020  1.090
 886  C27  H272  single    0.970  0.020  1.090
 886  C27  H273  single    0.970  0.020  1.090
 886  C28  H281  single    0.970  0.020  1.090
 886  C28  H282  single    0.970  0.020  1.090
 886  C28  H283  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
 886  H13   C1   H12   107.48  3.000
 886  H13   C1   H11   107.78  3.000
 886  H12   C1   H11   108.05  3.000
 886  H13   C1   C2    110.96  3.000
 886  H12   C1   C2    111.71  3.000
 886  H11   C1   C2    110.70  3.000
 886  H21   C2   C4    107.54  3.000
 886  H21   C2   C3    108.10  3.000
 886  C4    C2   C3    111.71  3.000
 886  H21   C2   C1    108.32  3.000
 886  C4    C2   C1    110.76  3.000
 886  C3    C2   C1    110.27  3.000
 886  H33   C3   H32   107.60  3.000
 886  H33   C3   H31   107.69  3.000
 886  H32   C3   H31   107.58  3.000
 886  H33   C3   C2    111.09  3.000
 886  H32   C3   C2    110.11  3.000
 886  H31   C3   C2    112.57  3.000
 886  H41   C4   N1    109.06  3.000
 886  H41   C4   C5    109.45  3.000
 886  N1    C4   C5    110.38  3.000
 886  H41   C4   C2    107.53  3.000
 886  N1    C4   C2    108.31  3.000
 886  C5    C4   C2    112.04  3.000
 886  O2    C5   O1    127.43  3.000
 886  O2    C5   C4    117.15  3.000
 886  O1    C5   C4    115.39  3.000
 886  H1N1  N1   S1    109.59  3.000
 886  H1N1  N1   C4    109.45  3.000
 886  S1    N1   C4    117.22  3.000
 886  C6    S1   O4    107.57  3.000
 886  O4    S1   O3    117.90  3.000
 886  C6    S1   O3    109.30  3.000
 886  O3    S1   N1    106.30  3.000
 886  O4    S1   N1    113.27  3.000
 886  C6    S1   N1    101.19  3.000
 886  C11   C6   C7    120.93  3.000
 886  C11   C6   S1    118.82  3.000
 886  C7    C6   S1    120.26  3.000
 886  H71   C7   C8    119.73  3.000
 886  H71   C7   C6    121.03  3.000
 886  C8    C7   C6    119.24  3.000
 886  H81   C8   C9    120.19  3.000
 886  H81   C8   C7    118.84  3.000
 886  C9    C8   C7    120.96  3.000
 886  C12   C9   C10   120.53  3.000
 886  C10   C9   C8    118.62  3.000
 886  C12   C9   C8    120.84  3.000
 886  H101  C10  C11   119.02  3.000
 886  H101  C10  C9    119.99  3.000
 886  C11   C10  C9    120.97  3.000
 886  H111  C11  C10   119.66  3.000
 886  H111  C11  C6    121.06  3.000
 886  C10   C11  C6    119.28  3.000
 886  C17   C12  C13   118.47  3.000
 886  C13   C12  C9    120.65  3.000
 886  C17   C12  C9    120.89  3.000
 886  H131  C13  C14   119.27  3.000
 886  H131  C13  C12   120.00  3.000
 886  C14   C13  C12   120.71  3.000
 886  H141  C14  C15   119.86  3.000
 886  H141  C14  C13   119.47  3.000
 886  C15   C14  C13   120.67  3.000
 886  C18   C15  C16   120.88  3.000
 886  C18   C15  C14   120.33  3.000
 886  C16   C15  C14   118.77  3.000
 886  H161  C16  C17   119.43  3.000
 886  H161  C16  C15   119.84  3.000
 886  C17   C16  C15   120.72  3.000
 886  H171  C17  C16   119.23  3.000
 886  H171  C17  C12   120.10  3.000
 886  C16   C17  C12   120.66  3.000
 886  H182  C18  H181  107.95  3.000
 886  H182  C18  O5    110.01  3.000
 886  H181  C18  O5    110.49  3.000
 886  H182  C18  C15   110.75  3.000
 886  H181  C18  C15   110.55  3.000
 886  O5    C18  C15   107.11  3.000
 886  C19   O5   C18   119.03  3.000
 886  C24   C19  C20   119.35  3.000
 886  C24   C19  O5    116.17  3.000
 886  C20   C19  O5    124.47  3.000
 886  H201  C20  C21   118.80  3.000
 886  H201  C20  C19   121.60  3.000
 886  C21   C20  C19   119.60  3.000
 886  H211  C21  C22   119.63  3.000
 886  H211  C21  C20   118.56  3.000
 886  C22   C21  C20   121.82  3.000
 886  C25   C22  C23   123.28  3.000
 886  C23   C22  C21   117.74  3.000
 886  C25   C22  C21   118.97  3.000
 886  H231  C23  C24   117.82  3.000
 886  H231  C23  C22   120.92  3.000
 886  C24   C23  C22   121.26  3.000
 886  H241  C24  C23   120.31  3.000
 886  H241  C24  C19   119.45  3.000
 886  C23   C24  C19   120.23  3.000
 886  C26   C25  O6    120.74  3.000
 886  O6    C25  C22   120.09  3.000
 886  C26   C25  C22   119.14  3.000
 886  H261  C26  C28   108.17  3.000
 886  H261  C26  C27   108.17  3.000
 886  C28   C26  C27   111.00  3.000
 886  H261  C26  C25   108.85  3.000
 886  C28   C26  C25   108.60  3.000
 886  C27   C26  C25   111.96  3.000
 886  H273  C27  H272  107.69  3.000
 886  H273  C27  H271  108.04  3.000
 886  H272  C27  H271  107.71  3.000
 886  H273  C27  C26   111.79  3.000
 886  H272  C27  C26   109.70  3.000
 886  H271  C27  C26   111.74  3.000
 886  H283  C28  H282  107.82  3.000
 886  H283  C28  H281  107.96  3.000
 886  H282  C28  H281  107.66  3.000
 886  H283  C28  C26   110.70  3.000
 886  H282  C28  C26   109.96  3.000
 886  H281  C28  C26   112.58  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
 886  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 886  CONST_02  C9    C10  C11  C6      0.00   0.0  0
 886  CONST_03  C12   C9   C8   C7    180.00   0.0  0
 886  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 886  CONST_05  C10   C11  C6   C7      0.00   0.0  0
 886  CONST_08  C11   C10  C9   C8      0.00   0.0  0
 886  CONST_09  C11   C6   C7   C8      0.00   0.0  0
 886  CONST_10  C16   C17  C12  C9    180.00   0.0  0
 886  CONST_11  C14   C13  C12  C9    180.00   0.0  0
 886  CONST_14  C12   C9   C10  C11   180.00   0.0  0
 886  CONST_15  C15   C16  C17  C12     0.00   0.0  0
 886  CONST_16  C15   C14  C13  C12     0.00   0.0  0
 886  CONST_17  C16   C17  C12  C13     0.00   0.0  0
 886  CONST_18  C16   C15  C14  C13     0.00   0.0  0
 886  CONST_19  C17   C16  C15  C14     0.00   0.0  0
 886  CONST_20  C17   C12  C13  C14     0.00   0.0  0
 886  CONST_21  C22   C21  C20  C19     0.00   0.0  0
 886  CONST_22  C22   C23  C24  C19     0.00   0.0  0
 886  CONST_23  C23   C22  C21  C20     0.00   0.0  0
 886  CONST_24  C23   C24  C19  C20     0.00   0.0  0
 886  CONST_25  C24   C19  C20  C21     0.00   0.0  0
 886  CONST_26  C24   C23  C22  C21     0.00   0.0  0
 886  CONST_27  C8    C7   C6   S1    180.00   0.0  0
 886  CONST_28  C10   C11  C6   S1    180.00   0.0  0
 886  CONST_29  C18   C15  C14  C13   180.00   0.0  0
 886  CONST_30  C18   C15  C16  C17   180.00   0.0  0
 886  CONST_31  C21   C20  C19  O5    180.00   0.0  0
 886  CONST_32  C23   C24  C19  O5    180.00   0.0  0
 886  CONST_33  C25   C22  C21  C20   180.00   0.0  0
 886  CONST_34  C25   C22  C23  C24   180.00   0.0  0
 886  CONST_35  H81   C8   C7   C6    180.00   0.0  0
 886  CONST_36  H101  C10  C11  C6    180.00   0.0  0
 886  CONST_37  H111  C11  C6   C7    180.00   0.0  0
 886  CONST_38  H171  C17  C12  C9      0.00   0.0  0
 886  CONST_39  H131  C13  C12  C9      0.00   0.0  0
 886  CONST_40  H71   C7   C8   C9    180.00   0.0  0
 886  CONST_41  H161  C16  C17  C12   180.00   0.0  0
 886  CONST_42  H141  C14  C13  C12   180.00   0.0  0
 886  CONST_43  H211  C21  C20  C19   180.00   0.0  0
 886  CONST_44  H231  C23  C24  C19   180.00   0.0  0
 886  CONST_45  H241  C24  C19  C20   180.00   0.0  0
 886  CONST_46  H201  C20  C21  C22   180.00   0.0  0
 886  Var_01    C7    C6   S1   N1   -108.77  30.0  2
 886  Var_02    O5    C18  C15  C14    77.07  30.0  2
 886  Var_03    C20   C19  O5   C18    -2.61  30.0  2
 886  Var_04    C26   C25  C22  C21   172.59  30.0  2
 886  Var_05    C6    S1   N1   C4     75.53  30.0  3
 886  Var_06    C27   C26  C25  C22   159.94  30.0  2
 886  Var_07    H31   C3   C2   C1   -173.02  30.0  3
 886  Var_08    H11   C1   C2   C3     55.55  30.0  3
 886  Var_09    H271  C27  C26  C25    61.94  30.0  3
 886  Var_10    H281  C28  C26  C25    58.75  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
 886  chir_01  C4  C5  C2  N1  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
 886  plan-1  S1    0.020
 886  plan-1  C6    0.020
 886  plan-1  C7    0.020
 886  plan-1  C8    0.020
 886  plan-1  C9    0.020
 886  plan-1  C10   0.020
 886  plan-1  C11   0.020
 886  plan-1  C12   0.020
 886  plan-1  H71   0.020
 886  plan-1  H81   0.020
 886  plan-1  H101  0.020
 886  plan-1  H111  0.020
 886  plan-2  C9    0.020
 886  plan-2  C12   0.020
 886  plan-2  C13   0.020
 886  plan-2  C14   0.020
 886  plan-2  C15   0.020
 886  plan-2  C16   0.020
 886  plan-2  C17   0.020
 886  plan-2  C18   0.020
 886  plan-2  H131  0.020
 886  plan-2  H141  0.020
 886  plan-2  H161  0.020
 886  plan-2  H171  0.020
 886  plan-3  O5    0.020
 886  plan-3  C19   0.020
 886  plan-3  C20   0.020
 886  plan-3  C21   0.020
 886  plan-3  C22   0.020
 886  plan-3  C23   0.020
 886  plan-3  C24   0.020
 886  plan-3  C25   0.020
 886  plan-3  H201  0.020
 886  plan-3  H211  0.020
 886  plan-3  H231  0.020
 886  plan-3  H241  0.020
 886  plan-4  C22   0.020
 886  plan-4  C25   0.020
 886  plan-4  O6    0.020
 886  plan-4  C26   0.020
 886  plan-5  C4    0.020
 886  plan-5  C5    0.020
 886  plan-5  O1    0.020
 886  plan-5  O2    0.020

