# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:38:00 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 3-fluoro-4-{[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC(C)(C)c2cc(ccc12)[C@H](O)C(=O)Nc3ccc(cc3F)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
 961  961  '3-fluoro-4-{[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino}benzoic acid'  ligand  54  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_961
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
 961  C1    C  CR6    0   0.487   0.3505  -1.1214   3.2621
 961  C2    C  CR16   0  -0.451   1.0144  -0.7270   4.3973
 961  C3    C  CR6    0  -0.096   0.7416   0.5187   4.9564
 961  C4    C  CR16   0  -0.294  -0.2030   1.3230   4.3308
 961  C5    C  CR16   0  -0.298  -0.8708   0.9168   3.1842
 961  C6    C  CR6    0   0.211  -0.6039  -0.3308   2.6218
 961  C7    C  C      0   0.406   1.4644   0.9742   6.2173
 961  C8    C  CR16   0  -0.359  -1.2708   0.1869  -2.3244
 961  C9    C  CR6    0   0.113  -1.3747  -0.9523  -1.5425
 961  C10   C  CR16   0  -0.330  -0.3904  -1.9257  -1.6520
 961  C11   C  CR16   0  -0.287   0.6585  -1.7427  -2.5333
 961  C12   C  CR6    0   0.118   0.7691  -0.6021  -3.3319
 961  C13   C  CT     0  -0.167   1.9615  -0.4875  -4.2731
 961  C14   C  CH2    0  -0.425   1.7303   0.6259  -5.2990
 961  C15   C  CH2    0  -0.423   1.1832   1.8891  -4.6695
 961  C16   C  CT     0  -0.172  -0.1916   1.6812  -4.0267
 961  C17   C  CR6    0   0.155  -0.2097   0.3950  -3.2083
 961  C18   C  CH3    0  -0.647  -0.4793   2.9039  -3.1471
 961  C19   C  CH3    0  -0.636  -1.2732   1.5884  -5.1121
 961  C20   C  CH3    0  -0.648   2.1843  -1.7924  -5.0479
 961  C21   C  CH3    0  -0.637   3.2198  -0.1904  -3.4441
 961  C22   C  CH1    0  -0.144  -2.5137  -1.1103  -0.5551
 961  C23   C  C      0   0.503  -2.1599  -0.2989   0.6972
 961  N6    N  NH1    0  -0.727  -1.2056  -0.8506   1.4736
 961  F1    F  F      0  -0.321   0.6250  -2.3283   2.7240
 961  O22   O  OH1    0  -0.657  -3.7370  -0.6738  -1.0585
 961  O23   O  O      0  -0.459  -2.7074   0.7698   0.8999
 961  O71   O  O      0  -0.591   1.1558   2.0973   6.6573
 961  O72   O  OC    -1  -0.589   2.2977   0.1816   6.6950
 961  H2    H  HCR6   0   0.271   1.7429  -1.3879   4.8481
 961  H4    H  HCR6   0   0.252  -0.4284   2.2957   4.7456
 961  H5    H  HCR6   0   0.286  -1.5963   1.5736   2.7338
 961  H8    H  HCR6   0   0.238  -2.0447   0.9410  -2.2464
 961  H10   H  HCR6   0   0.251  -0.4441  -2.8344  -1.0622
 961  H11   H  HCR6   0   0.245   1.4093  -2.5187  -2.6062
 961  H141  H  HCH2   0   0.232   2.6740   0.8348  -5.8111
 961  H142  H  HCH2   0   0.227   1.0430   0.2677  -6.0728
 961  H151  H  HCH2   0   0.228   1.8802   2.2564  -3.9102
 961  H152  H  HCH2   0   0.232   1.1054   2.6841  -5.4165
 961  H181  H  HCH3   0   0.229  -1.4870   2.9006  -2.7308
 961  H182  H  HCH3   0   0.229   0.2266   2.9685  -2.3174
 961  H183  H  HCH3   0   0.230  -0.3839   3.8157  -3.7409
 961  H191  H  HCH3   0   0.230  -2.2659   1.4811  -4.6713
 961  H192  H  HCH3   0   0.226  -1.2764   2.4944  -5.7220
 961  H193  H  HCH3   0   0.231  -1.1168   0.7372  -5.7760
 961  H201  H  HCH3   0   0.229   2.5055  -2.6166  -4.4100
 961  H202  H  HCH3   0   0.228   1.2783  -2.1041  -5.5706
 961  H203  H  HCH3   0   0.230   2.9663  -1.6423  -5.7950
 961  H211  H  HCH3   0   0.230   3.3930  -0.9704  -2.7002
 961  H212  H  HCH3   0   0.225   4.1002  -0.1436  -4.0893
 961  H213  H  HCH3   0   0.232   3.1492   0.7581  -2.9093
 961  H22   H  HCH1   0   0.286  -2.6003  -2.1691  -0.2818
 961  HN6   H  HNH1   0   0.417  -0.8892  -1.7691   1.1996
 961  HO22  H  HOH1   0   0.452  -3.9060   0.2060  -0.6926

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
 961  C1   C2    aromatic  1.373  0.020  1.373
 961  C1   C6    aromatic  1.395  0.020  1.395
 961  C1   F1    single    1.350  0.020  1.350
 961  C2   C3    aromatic  1.392  0.020  1.392
 961  C2   H2    single    0.930  0.020  1.080
 961  C3   C4    aromatic  1.389  0.020  1.389
 961  C3   C7    single    1.523  0.020  1.523
 961  C4   C5    aromatic  1.388  0.020  1.388
 961  C4   H4    single    0.930  0.020  1.080
 961  C5   C6    aromatic  1.394  0.020  1.394
 961  C5   H5    single    0.930  0.020  1.080
 961  C6   N6    single    1.397  0.020  1.397
 961  C7   O71   deloc     1.245  0.020  1.245
 961  C7   O72   deloc     1.245  0.020  1.245
 961  C8   C9    aromatic  1.386  0.020  1.386
 961  C8   C17   aromatic  1.397  0.020  1.397
 961  C8   H8    single    0.930  0.020  1.080
 961  C9   C10   aromatic  1.389  0.020  1.389
 961  C9   C22   single    1.516  0.020  1.516
 961  C10  C11   aromatic  1.382  0.020  1.382
 961  C10  H10   single    0.930  0.020  1.080
 961  C11  C12   aromatic  1.397  0.020  1.397
 961  C11  H11   single    0.930  0.020  1.080
 961  C12  C13   single    1.523  0.020  1.523
 961  C12  C17   aromatic  1.403  0.020  1.403
 961  C13  C14   single    1.532  0.020  1.532
 961  C13  C20   single    1.534  0.020  1.534
 961  C13  C21   single    1.536  0.020  1.536
 961  C14  C15   single    1.514  0.020  1.514
 961  C14  H141  single    0.970  0.020  1.090
 961  C14  H142  single    0.970  0.020  1.090
 961  C15  C16   single    1.532  0.020  1.532
 961  C15  H151  single    0.970  0.020  1.090
 961  C15  H152  single    0.970  0.020  1.090
 961  C16  C17   single    1.525  0.020  1.525
 961  C16  C18   single    1.534  0.020  1.534
 961  C16  C19   single    1.535  0.020  1.535
 961  C18  H181  single    0.970  0.020  1.090
 961  C18  H182  single    0.970  0.020  1.090
 961  C18  H183  single    0.970  0.020  1.090
 961  C19  H191  single    0.970  0.020  1.090
 961  C19  H192  single    0.970  0.020  1.090
 961  C19  H193  single    0.970  0.020  1.090
 961  C20  H201  single    0.970  0.020  1.090
 961  C20  H202  single    0.970  0.020  1.090
 961  C20  H203  single    0.970  0.020  1.090
 961  C21  H211  single    0.970  0.020  1.090
 961  C21  H212  single    0.970  0.020  1.090
 961  C21  H213  single    0.970  0.020  1.090
 961  C22  C23   single    1.534  0.020  1.534
 961  C22  O22   single    1.393  0.020  1.393
 961  C22  H22   single    0.970  0.020  1.090
 961  C23  N6    single    1.348  0.020  1.348
 961  C23  O23   double    1.218  0.020  1.218
 961  N6   HN6   single    0.860  0.020  1.020
 961  O22  HO22  single    0.850  0.020  0.980

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
 961  F1    C1   C6    117.58  3.000
 961  F1    C1   C2    119.23  3.000
 961  C6    C1   C2    123.20  3.000
 961  H2    C2   C3    120.73  3.000
 961  H2    C2   C1    119.64  3.000
 961  C3    C2   C1    119.63  3.000
 961  C7    C3   C4    121.48  3.000
 961  C7    C3   C2    120.47  3.000
 961  C4    C3   C2    118.05  3.000
 961  H4    C4   C5    118.68  3.000
 961  H4    C4   C3    119.33  3.000
 961  C5    C4   C3    121.99  3.000
 961  H5    C5   C6    120.38  3.000
 961  H5    C5   C4    119.41  3.000
 961  C6    C5   C4    120.20  3.000
 961  N6    C6   C5    125.61  3.000
 961  N6    C6   C1    117.46  3.000
 961  C5    C6   C1    116.93  3.000
 961  O72   C7   O71   127.18  3.000
 961  O72   C7   C3    116.40  3.000
 961  O71   C7   C3    116.41  3.000
 961  H8    C8   C17   118.99  3.000
 961  H8    C8   C9    118.56  3.000
 961  C17   C8   C9    122.45  3.000
 961  C22   C9   C10   120.73  3.000
 961  C22   C9   C8    120.64  3.000
 961  C10   C9   C8    118.60  3.000
 961  H10   C10  C11   119.69  3.000
 961  H10   C10  C9    120.62  3.000
 961  C11   C10  C9    119.69  3.000
 961  H11   C11  C12   119.48  3.000
 961  H11   C11  C10   118.32  3.000
 961  C12   C11  C10   122.20  3.000
 961  C17   C12  C13   123.17  3.000
 961  C17   C12  C11   118.35  3.000
 961  C13   C12  C11   118.47  3.000
 961  C21   C13  C20   108.55  3.000
 961  C21   C13  C14   110.16  3.000
 961  C20   C13  C14   107.58  3.000
 961  C21   C13  C12   108.80  3.000
 961  C20   C13  C12   111.21  3.000
 961  C14   C13  C12   110.52  3.000
 961  H142  C14  H141  105.85  3.000
 961  H142  C14  C15   109.87  3.000
 961  H141  C14  C15   110.32  3.000
 961  H142  C14  C13   109.28  3.000
 961  H141  C14  C13   108.80  3.000
 961  C15   C14  C13   112.50  3.000
 961  H152  C15  H151  105.98  3.000
 961  H152  C15  C16   108.75  3.000
 961  H151  C15  C16   109.03  3.000
 961  H152  C15  C14   110.38  3.000
 961  H151  C15  C14   109.78  3.000
 961  C16   C15  C14   112.68  3.000
 961  C19   C16  C18   108.76  3.000
 961  C19   C16  C17   108.67  3.000
 961  C18   C16  C17   111.26  3.000
 961  C19   C16  C15   110.11  3.000
 961  C18   C16  C15   107.51  3.000
 961  C17   C16  C15   110.52  3.000
 961  C16   C17  C12   122.96  3.000
 961  C16   C17  C8    118.33  3.000
 961  C12   C17  C8    118.68  3.000
 961  H183  C18  H182  107.90  3.000
 961  H183  C18  H181  106.91  3.000
 961  H182  C18  H181  107.93  3.000
 961  H183  C18  C16   109.72  3.000
 961  H182  C18  C16   111.22  3.000
 961  H181  C18  C16   112.95  3.000
 961  H193  C19  H192  107.93  3.000
 961  H193  C19  H191  107.42  3.000
 961  H192  C19  H191  107.72  3.000
 961  H193  C19  C16   112.12  3.000
 961  H192  C19  C16   110.29  3.000
 961  H191  C19  C16   111.18  3.000
 961  H203  C20  H202  107.82  3.000
 961  H203  C20  H201  107.05  3.000
 961  H202  C20  H201  107.98  3.000
 961  H203  C20  C13   109.44  3.000
 961  H202  C20  C13   111.37  3.000
 961  H201  C20  C13   112.97  3.000
 961  H213  C21  H212  107.72  3.000
 961  H213  C21  H211  107.30  3.000
 961  H212  C21  H211  107.77  3.000
 961  H213  C21  C13   112.31  3.000
 961  H212  C21  C13   110.47  3.000
 961  H211  C21  C13   111.07  3.000
 961  H22   C22  O22   108.86  3.000
 961  H22   C22  C23   108.99  3.000
 961  O22   C22  C23   109.38  3.000
 961  H22   C22  C9    108.80  3.000
 961  O22   C22  C9    113.07  3.000
 961  C23   C22  C9    107.66  3.000
 961  O23   C23  N6    125.55  3.000
 961  O23   C23  C22   119.77  3.000
 961  N6    C23  C22   114.65  3.000
 961  HN6   N6   C23   115.97  3.000
 961  HN6   N6   C6    115.27  3.000
 961  C23   N6   C6    128.76  3.000
 961  HO22  O22  C22   107.55  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
 961  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 961  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 961  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 961  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 961  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 961  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 961  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 961  CONST_08  C11   C12  C17  C8      0.00   0.0  0
 961  CONST_09  C12   C17  C8   C9      0.00   0.0  0
 961  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 961  CONST_11  C17   C8   C9   C10     0.00   0.0  0
 961  CONST_12  C17   C12  C11  C10     0.00   0.0  0
 961  CONST_13  C7    C3   C2   C1    180.00   0.0  0
 961  CONST_14  N6    C6   C1   C2    180.00   0.0  0
 961  CONST_15  F1    C1   C2   C3    180.00   0.0  0
 961  CONST_16  N6    C6   C5   C4    180.00   0.0  0
 961  CONST_17  C7    C3   C4   C5    180.00   0.0  0
 961  CONST_18  F1    C1   C6   C5    180.00   0.0  0
 961  CONST_19  C22   C9   C10  C11   180.00   0.0  0
 961  CONST_20  C22   C9   C8   C17   180.00   0.0  0
 961  CONST_21  H5    C5   C6   C1    180.00   0.0  0
 961  CONST_22  H4    C4   C3   C2    180.00   0.0  0
 961  CONST_23  H2    C2   C3   C4    180.00   0.0  0
 961  CONST_24  H10   C10  C9   C8    180.00   0.0  0
 961  CONST_25  H11   C11  C10  C9    180.00   0.0  0
 961  CONST_26  H8    C8   C9   C10   180.00   0.0  0
 961  CONST_27  C23   N6   C6   C1    180.00   0.0  0
 961  CONST_28  C23   N6   C6   C5      0.00   0.0  0
 961  CONST_29  HN6   N6   C6   C1      0.00   0.0  0
 961  CONST_30  C22   C23  N6   C6    180.00   0.0  0
 961  CONST_31  O23   C23  N6   C6      0.00   0.0  0
 961  Var_01    C15   C16  C17  C8    166.42  30.0  1
 961  Var_02    C14   C13  C12  C11   165.65  30.0  1
 961  Var_03    C15   C14  C13  C12    45.07  30.0  1
 961  Var_04    C16   C15  C14  C13   -62.63  30.0  1
 961  Var_05    C17   C16  C15  C14    44.94  30.0  1
 961  Var_06    O71   C7   C3   C2   -179.53  30.0  2
 961  Var_07    H201  C20  C13  C12   -67.46  30.0  3
 961  Var_08    H211  C21  C13  C12    58.12  30.0  3
 961  Var_09    H181  C18  C16  C15   173.66  30.0  3
 961  Var_10    H191  C19  C16  C15  -177.67  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
 961  chir_01  C22  C9  C23  O22  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
 961  plan-1  C1   0.020
 961  plan-1  C2   0.020
 961  plan-1  C3   0.020
 961  plan-1  C4   0.020
 961  plan-1  C5   0.020
 961  plan-1  C6   0.020
 961  plan-1  C7   0.020
 961  plan-1  N6   0.020
 961  plan-1  F1   0.020
 961  plan-1  H2   0.020
 961  plan-1  H4   0.020
 961  plan-1  H5   0.020
 961  plan-2  C8   0.020
 961  plan-2  C9   0.020
 961  plan-2  C10  0.020
 961  plan-2  C11  0.020
 961  plan-2  C12  0.020
 961  plan-2  C13  0.020
 961  plan-2  C16  0.020
 961  plan-2  C17  0.020
 961  plan-2  C22  0.020
 961  plan-2  H8   0.020
 961  plan-2  H10  0.020
 961  plan-2  H11  0.020
 961  plan-3  C6   0.020
 961  plan-3  C22  0.020
 961  plan-3  C23  0.020
 961  plan-3  N6   0.020
 961  plan-3  O23  0.020
 961  plan-3  HN6  0.020
 961  plan-4  C3   0.020
 961  plan-4  C7   0.020
 961  plan-4  O71  0.020
 961  plan-4  O72  0.020

