# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:04:17 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F
#
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
 S35  S35  '(3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid'  ligand  64  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S35
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
 S35  C35   C  CH3    0  -0.756   6.1569   2.1558   0.8351
 S35  C30   C  CR6    0   0.058   5.6124   1.8236  -0.5260
 S35  C31   C  CR16   0  -0.299   6.1114   2.4817  -1.6484
 S35  C32   C  CR16   0  -0.260   5.6284   2.2146  -2.9218
 S35  C33   C  CR16   0  -0.261   4.6268   1.2699  -3.0873
 S35  C34   C  CR16   0  -0.302   4.1217   0.6076  -1.9774
 S35  C29   C  CR6    0   0.125   4.5973   0.8734  -0.6974
 S35  C24   C  CH1    0  -0.130   4.0667   0.0910   0.4868
 S35  C25   C  CH2    0  -0.594   4.8314  -1.2154   0.6581
 S35  C26   C  C      0   0.410   4.4921  -1.9797   1.9542
 S35  O28   O  O      0  -0.602   4.2718  -1.2917   2.9695
 S35  O27   O  OC    -1  -0.613   4.5043  -3.2241   1.8830
 S35  N23   N  NH1    0  -0.654   2.6540  -0.2015   0.3599
 S35  C21   C  C      0   0.531   1.7151   0.7425   0.4955
 S35  O22   O  O      0  -0.482   1.9608   1.9203   0.7179
 S35  C10   C  CR5    0   0.160   0.3142   0.2787   0.3570
 S35  N9    N  N      0  -0.308   0.0117  -0.9968   0.2498
 S35  C11   C  CR15   0  -0.569  -0.8260   1.1037   0.3336
 S35  C12   C  CR5    0   0.646  -1.8637   0.2127   0.1978
 S35  O13   O  O2     0  -0.447  -3.1739   0.3448   0.1045
 S35  C14   C  CH2    0  -0.196  -3.6548   1.6890   0.1388
 S35  C15   C  CH1    0   0.042  -5.1731   1.6446   0.0875
 S35  C17   C  CT     0  -0.135  -5.8185   3.0291   0.3344
 S35  C19   C  CH3    0  -0.671  -5.3504   4.0666  -0.6899
 S35  C20   C  CH3    0  -0.634  -7.3393   2.8815   0.2452
 S35  C18   C  CH3    0  -0.657  -5.4655   3.5146   1.7439
 S35  O16   O  OH1    0  -0.660  -5.6093   1.0286  -1.1021
 S35  N8    N  NR5    0  -0.451  -1.3230  -1.0313   0.1544
 S35  C6    C  CR6    0   0.138  -2.0116  -2.2552   0.0339
 S35  C5    C  CR16   0  -0.258  -2.9136  -2.6666   1.0055
 S35  C4    C  CR16   0  -0.271  -3.5796  -3.8746   0.8673
 S35  C3    C  CR16   0  -0.232  -3.3338  -4.6789  -0.2376
 S35  C2    C  CR16   0  -0.417  -2.4318  -4.2794  -1.2139
 S35  C1    C  CR6    0   0.542  -1.7887  -3.0669  -1.0695
 S35  F7    F  F      0  -0.294  -0.9341  -2.6582  -2.0100
 S35  H351  H  HCH3   0   0.248   5.3813   2.5662   1.4854
 S35  H352  H  HCH3   0   0.244   6.5679   1.2806   1.3419
 S35  H353  H  HCH3   0   0.253   6.9521   2.8963   0.7655
 S35  H31   H  HCR6   0   0.243   6.8918   3.2230  -1.5211
 S35  H32   H  HCR6   0   0.249   6.0298   2.7454  -3.7756
 S35  H33   H  HCR6   0   0.248   4.2378   1.0498  -4.0732
 S35  H34   H  HCR6   0   0.239   3.3340  -0.1243  -2.1110
 S35  H24   H  HCH1   0   0.249   4.1983   0.6771   1.3967
 S35  H251  H  HCH2   0   0.226   4.6842  -1.8513  -0.2202
 S35  H252  H  HCH2   0   0.255   5.9013  -0.9817   0.6791
 S35  H23   H  HNH1   0   0.401   2.3615  -1.1455   0.1582
 S35  H11   H  HCR5   0   0.286  -0.8719   2.1770   0.3991
 S35  H141  H  HCH2   0   0.246  -3.3073   2.1737   1.0541
 S35  H142  H  HCH2   0   0.238  -3.2438   2.2405  -0.7144
 S35  H15   H  HCH1   0   0.237  -5.5146   0.9864   0.8951
 S35  H16   H  HOH1   0   0.443  -5.3815   1.5907  -1.8504
 S35  H191  H  HCH3   0   0.224  -5.6036   3.7865  -1.7153
 S35  H192  H  HCH3   0   0.242  -5.8357   5.0257  -0.4999
 S35  H193  H  HCH3   0   0.234  -4.2733   4.2382  -0.6448
 S35  H201  H  HCH3   0   0.223  -7.7067   2.1332   0.9514
 S35  H202  H  HCH3   0   0.226  -7.8217   3.8297   0.4896
 S35  H203  H  HCH3   0   0.229  -7.6682   2.5913  -0.7523
 S35  H181  H  HCH3   0   0.230  -4.4154   3.7917   1.8453
 S35  H182  H  HCH3   0   0.236  -6.0538   4.3984   1.9962
 S35  H183  H  HCH3   0   0.230  -5.6830   2.7514   2.4948
 S35  H5    H  HCR6   0   0.286  -3.0831  -2.0424   1.8727
 S35  H4    H  HCR6   0   0.272  -4.2797  -4.1915   1.6277
 S35  H3    H  HCR6   0   0.277  -3.8439  -5.6265  -0.3439
 S35  H2    H  HCR6   0   0.290  -2.2350  -4.8967  -2.0804

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
 S35  C35  C30   single    1.503  0.020  1.503
 S35  C30  C31   aromatic  1.394  0.020  1.394
 S35  C30  C29   aromatic  1.401  0.020  1.401
 S35  C31  C32   aromatic  1.388  0.020  1.388
 S35  C32  C33   aromatic  1.387  0.020  1.387
 S35  C33  C34   aromatic  1.388  0.020  1.388
 S35  C34  C29   aromatic  1.391  0.020  1.391
 S35  C29  C24   single    1.515  0.020  1.515
 S35  C24  C25   single    1.523  0.020  1.523
 S35  C24  N23   single    1.448  0.020  1.448
 S35  C25  C26   single    1.542  0.020  1.542
 S35  C26  O28   deloc     1.246  0.020  1.246
 S35  C26  O27   deloc     1.246  0.020  1.246
 S35  N23  C21   single    1.338  0.020  1.338
 S35  C21  O22   double    1.224  0.020  1.224
 S35  C21  C10   single    1.482  0.020  1.482
 S35  C10  N9    aromatic  1.315  0.020  1.315
 S35  C10  C11   aromatic  1.408  0.020  1.408
 S35  N9   N8    aromatic  1.338  0.020  1.338
 S35  C11  C12   aromatic  1.374  0.020  1.374
 S35  C12  O13   single    1.320  0.020  1.320
 S35  C12  N8    aromatic  1.357  0.020  1.357
 S35  O13  C14   single    1.428  0.020  1.428
 S35  C14  C15   single    1.520  0.020  1.520
 S35  C15  C17   single    1.547  0.020  1.547
 S35  C15  O16   single    1.409  0.020  1.409
 S35  C17  C19   single    1.531  0.020  1.531
 S35  C17  C20   single    1.531  0.020  1.531
 S35  C17  C18   single    1.532  0.020  1.532
 S35  N8   C6    single    1.409  0.020  1.409
 S35  C6   C5    aromatic  1.388  0.020  1.388
 S35  C6   C1    aromatic  1.388  0.020  1.388
 S35  C5   C4    aromatic  1.386  0.020  1.386
 S35  C4   C3    aromatic  1.389  0.020  1.389
 S35  C3   C2    aromatic  1.388  0.020  1.388
 S35  C2   C1    aromatic  1.380  0.020  1.380
 S35  C1   F7    single    1.335  0.020  1.335
 S35  C35  H351  single    0.970  0.020  1.090
 S35  C35  H352  single    0.970  0.020  1.090
 S35  C35  H353  single    0.970  0.020  1.090
 S35  C31  H31   single    0.930  0.020  1.080
 S35  C32  H32   single    0.930  0.020  1.080
 S35  C33  H33   single    0.930  0.020  1.080
 S35  C34  H34   single    0.930  0.020  1.080
 S35  C24  H24   single    0.970  0.020  1.090
 S35  C25  H251  single    0.970  0.020  1.090
 S35  C25  H252  single    0.970  0.020  1.090
 S35  N23  H23   single    0.860  0.020  1.020
 S35  C11  H11   single    0.930  0.020  1.080
 S35  C14  H141  single    0.970  0.020  1.090
 S35  C14  H142  single    0.970  0.020  1.090
 S35  C15  H15   single    0.970  0.020  1.090
 S35  O16  H16   single    0.850  0.020  0.980
 S35  C19  H191  single    0.970  0.020  1.090
 S35  C19  H192  single    0.970  0.020  1.090
 S35  C19  H193  single    0.970  0.020  1.090
 S35  C20  H201  single    0.970  0.020  1.090
 S35  C20  H202  single    0.970  0.020  1.090
 S35  C20  H203  single    0.970  0.020  1.090
 S35  C18  H181  single    0.970  0.020  1.090
 S35  C18  H182  single    0.970  0.020  1.090
 S35  C18  H183  single    0.970  0.020  1.090
 S35  C5   H5    single    0.930  0.020  1.080
 S35  C4   H4    single    0.930  0.020  1.080
 S35  C3   H3    single    0.930  0.020  1.080
 S35  C2   H2    single    0.930  0.020  1.080

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
 S35  H353  C35  H352  107.45  3.000
 S35  H353  C35  H351  107.53  3.000
 S35  H352  C35  H351  106.98  3.000
 S35  H353  C35  C30   110.92  3.000
 S35  H352  C35  C30   112.31  3.000
 S35  H351  C35  C30   111.40  3.000
 S35  C29   C30  C31   118.76  3.000
 S35  C29   C30  C35   121.54  3.000
 S35  C31   C30  C35   119.69  3.000
 S35  H31   C31  C32   119.34  3.000
 S35  H31   C31  C30   119.09  3.000
 S35  C32   C31  C30   121.57  3.000
 S35  H32   C32  C33   120.51  3.000
 S35  H32   C32  C31   120.02  3.000
 S35  C33   C32  C31   119.47  3.000
 S35  H33   C33  C34   120.04  3.000
 S35  H33   C33  C32   120.45  3.000
 S35  C34   C33  C32   119.51  3.000
 S35  H34   C34  C29   119.41  3.000
 S35  H34   C34  C33   119.23  3.000
 S35  C29   C34  C33   121.35  3.000
 S35  C24   C29  C34   120.04  3.000
 S35  C24   C29  C30   120.55  3.000
 S35  C34   C29  C30   119.34  3.000
 S35  H24   C24  N23   107.43  3.000
 S35  H24   C24  C25   107.85  3.000
 S35  N23   C24  C25   109.05  3.000
 S35  H24   C24  C29   109.41  3.000
 S35  N23   C24  C29   112.17  3.000
 S35  C25   C24  C29   110.79  3.000
 S35  H252  C25  H251  105.71  3.000
 S35  H252  C25  C26   107.73  3.000
 S35  H251  C25  C26   110.91  3.000
 S35  H252  C25  C24   108.03  3.000
 S35  H251  C25  C24   109.91  3.000
 S35  C26   C25  C24   114.14  3.000
 S35  O27   C26  O28   126.83  3.000
 S35  O27   C26  C25   116.39  3.000
 S35  O28   C26  C25   116.74  3.000
 S35  H23   N23  C21   118.49  3.000
 S35  H23   N23  C24   119.30  3.000
 S35  C21   N23  C24   122.21  3.000
 S35  C10   C21  O22   120.53  3.000
 S35  C10   C21  N23   115.65  3.000
 S35  O22   C21  N23   123.82  3.000
 S35  C11   C10  N9    112.38  3.000
 S35  C11   C10  C21   125.72  3.000
 S35  N9    C10  C21   121.90  3.000
 S35  N8    N9   C10   105.08  3.000
 S35  H11   C11  C12   128.34  3.000
 S35  H11   C11  C10   128.17  3.000
 S35  C12   C11  C10   103.49  3.000
 S35  N8    C12  O13   119.01  3.000
 S35  N8    C12  C11   107.25  3.000
 S35  O13   C12  C11   133.74  3.000
 S35  C14   O13  C12   115.26  3.000
 S35  H142  C14  H141  108.05  3.000
 S35  H142  C14  C15   111.29  3.000
 S35  H141  C14  C15   111.03  3.000
 S35  H142  C14  O13   109.19  3.000
 S35  H141  C14  O13   109.31  3.000
 S35  C15   C14  O13   107.94  3.000
 S35  H15   C15  O16   105.25  3.000
 S35  H15   C15  C17   106.84  3.000
 S35  O16   C15  C17   113.38  3.000
 S35  H15   C15  C14   107.69  3.000
 S35  O16   C15  C14   110.52  3.000
 S35  C17   C15  C14   112.65  3.000
 S35  C18   C17  C20   108.25  3.000
 S35  C18   C17  C19   109.29  3.000
 S35  C20   C17  C19   109.28  3.000
 S35  C18   C17  C15   109.53  3.000
 S35  C20   C17  C15   108.59  3.000
 S35  C19   C17  C15   111.84  3.000
 S35  H193  C19  H192  107.06  3.000
 S35  H193  C19  H191  107.92  3.000
 S35  H192  C19  H191  106.60  3.000
 S35  H193  C19  C17   112.36  3.000
 S35  H192  C19  C17   110.06  3.000
 S35  H191  C19  C17   112.53  3.000
 S35  H203  C20  H202  107.63  3.000
 S35  H203  C20  H201  107.93  3.000
 S35  H202  C20  H201  107.56  3.000
 S35  H203  C20  C17   112.27  3.000
 S35  H202  C20  C17   110.01  3.000
 S35  H201  C20  C17   111.26  3.000
 S35  H183  C18  H182  107.43  3.000
 S35  H183  C18  H181  107.76  3.000
 S35  H182  C18  H181  106.97  3.000
 S35  H183  C18  C17   111.41  3.000
 S35  H182  C18  C17   110.19  3.000
 S35  H181  C18  C17   112.82  3.000
 S35  H16   O16  C15   109.12  3.000
 S35  C6    N8   C12   127.16  3.000
 S35  C6    N8   N9    121.04  3.000
 S35  C12   N8   N9    111.80  3.000
 S35  C1    C6   C5    119.18  3.000
 S35  C1    C6   N8    119.83  3.000
 S35  C5    C6   N8    120.99  3.000
 S35  H5    C5   C4    120.49  3.000
 S35  H5    C5   C6    119.46  3.000
 S35  C4    C5   C6    120.04  3.000
 S35  H4    C4   C3    120.30  3.000
 S35  H4    C4   C5    119.76  3.000
 S35  C3    C4   C5    119.93  3.000
 S35  H3    C3   C2    119.31  3.000
 S35  H3    C3   C4    120.15  3.000
 S35  C2    C3   C4    120.54  3.000
 S35  H2    C2   C1    120.02  3.000
 S35  H2    C2   C3    121.15  3.000
 S35  C1    C2   C3    118.83  3.000
 S35  F7    C1   C2    119.58  3.000
 S35  F7    C1   C6    118.94  3.000
 S35  C2    C1   C6    121.48  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
 S35  CONST_01  C33   C32  C31  C30     0.00   0.0  0
 S35  CONST_02  C33   C34  C29  C30     0.00   0.0  0
 S35  CONST_03  C34   C29  C30  C31     0.00   0.0  0
 S35  CONST_04  C34   C33  C32  C31     0.00   0.0  0
 S35  CONST_05  C29   C30  C31  C32     0.00   0.0  0
 S35  CONST_06  C29   C34  C33  C32     0.00   0.0  0
 S35  CONST_07  C12   N8   N9   C10     0.00   0.0  0
 S35  CONST_08  C6    N8   N9   C10   180.00   0.0  0
 S35  CONST_09  N8    C12  C11  C10     0.00   0.0  0
 S35  CONST_10  C12   C11  C10  N9      0.00   0.0  0
 S35  CONST_11  C11   C12  N8   N9      0.00   0.0  0
 S35  CONST_14  N8    N9   C10  C11     0.00   0.0  0
 S35  CONST_15  C6    N8   C12  C11   180.00   0.0  0
 S35  CONST_18  C4    C5   C6   N8    180.00   0.0  0
 S35  CONST_19  C2    C1   C6   N8    180.00   0.0  0
 S35  CONST_20  C3    C4   C5   C6      0.00   0.0  0
 S35  CONST_21  C3    C2   C1   C6      0.00   0.0  0
 S35  CONST_22  C2    C1   C6   C5      0.00   0.0  0
 S35  CONST_23  C2    C3   C4   C5      0.00   0.0  0
 S35  CONST_24  C1    C6   C5   C4      0.00   0.0  0
 S35  CONST_25  C1    C2   C3   C4      0.00   0.0  0
 S35  CONST_26  C32   C31  C30  C35   180.00   0.0  0
 S35  CONST_27  C34   C29  C30  C35   180.00   0.0  0
 S35  CONST_28  C24   C29  C30  C31   180.00   0.0  0
 S35  CONST_29  C24   C29  C34  C33   180.00   0.0  0
 S35  CONST_30  N8    N9   C10  C21   180.00   0.0  0
 S35  CONST_31  C12   C11  C10  C21   180.00   0.0  0
 S35  CONST_32  O13   C12  C11  C10   180.00   0.0  0
 S35  CONST_33  O13   C12  N8   N9    180.00   0.0  0
 S35  CONST_34  C6    N8   C12  O13     0.00   0.0  0
 S35  CONST_35  F7    C1   C6   N8      0.00   0.0  0
 S35  CONST_36  F7    C1   C6   C5    180.00   0.0  0
 S35  CONST_37  F7    C1   C2   C3    180.00   0.0  0
 S35  CONST_38  H32   C32  C31  C30   180.00   0.0  0
 S35  CONST_39  H34   C34  C29  C30   180.00   0.0  0
 S35  CONST_40  H33   C33  C32  C31   180.00   0.0  0
 S35  CONST_41  H31   C31  C32  C33   180.00   0.0  0
 S35  CONST_42  H11   C11  C10  N9    180.00   0.0  0
 S35  CONST_43  H5    C5   C6   N8      0.00   0.0  0
 S35  CONST_44  H4    C4   C5   C6    180.00   0.0  0
 S35  CONST_45  H2    C2   C1   C6    180.00   0.0  0
 S35  CONST_46  H3    C3   C4   C5    180.00   0.0  0
 S35  CONST_47  C10   C21  N23  C24   180.00   0.0  0
 S35  CONST_48  H23   N23  C21  C10     0.00   0.0  0
 S35  CONST_49  O22   C21  N23  C24     0.00   0.0  0
 S35  Var_01    N9    C10  C21  N23     6.92  30.0  2
 S35  Var_02    N8    C12  O13  C14  -179.09  30.0  1
 S35  Var_03    H351  C35  C30  C31   117.67  30.0  2
 S35  Var_04    C15   C14  O13  C12  -177.35  30.0  3
 S35  Var_05    O28   C26  C25  C24   -36.56  30.0  3
 S35  Var_06    H191  C19  C17  C15    60.28  30.0  3
 S35  Var_07    H201  C20  C17  C15    56.70  30.0  3
 S35  Var_08    H181  C18  C17  C15    70.56  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
 S35  chir_01  C24  C29  C25  N23  positiv
 S35  chir_02  C15  C14  C17  O16  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
 S35  plan-1  C21  0.020
 S35  plan-1  C10  0.020
 S35  plan-1  N9   0.020
 S35  plan-1  C11  0.020
 S35  plan-1  C12  0.020
 S35  plan-1  O13  0.020
 S35  plan-1  N8   0.020
 S35  plan-1  C6   0.020
 S35  plan-1  H11  0.020
 S35  plan-2  C35  0.020
 S35  plan-2  C30  0.020
 S35  plan-2  C31  0.020
 S35  plan-2  C32  0.020
 S35  plan-2  C33  0.020
 S35  plan-2  C34  0.020
 S35  plan-2  C29  0.020
 S35  plan-2  C24  0.020
 S35  plan-2  H31  0.020
 S35  plan-2  H32  0.020
 S35  plan-2  H33  0.020
 S35  plan-2  H34  0.020
 S35  plan-3  N8   0.020
 S35  plan-3  C6   0.020
 S35  plan-3  C5   0.020
 S35  plan-3  C4   0.020
 S35  plan-3  C3   0.020
 S35  plan-3  C2   0.020
 S35  plan-3  C1   0.020
 S35  plan-3  F7   0.020
 S35  plan-3  H5   0.020
 S35  plan-3  H4   0.020
 S35  plan-3  H3   0.020
 S35  plan-3  H2   0.020
 S35  plan-4  C24  0.020
 S35  plan-4  N23  0.020
 S35  plan-4  C21  0.020
 S35  plan-4  O22  0.020
 S35  plan-4  C10  0.020
 S35  plan-4  H23  0.020
 S35  plan-5  C25  0.020
 S35  plan-5  C26  0.020
 S35  plan-5  O28  0.020
 S35  plan-5  O27  0.020

