# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:07:45 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 2-[4-[(4-hydroxy-3-propan-2-yl-phenyl)methyl]-3,5-dimethyl-phenoxy]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
#
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
 B72  B72  '2-[4-[(4-hydroxy-3-propan-2-yl-phenyl)methyl]-3,5-dimethyl-phenoxy]ethanoic acid'  ligand  47  24  .  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_B72
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
 B72  O1    O  OC    -1  -0.623  -7.4996   1.4913  -0.6597
 B72  C20   C  C      0   0.383  -6.6652   0.5651  -0.6749
 B72  O2    O  O      0  -0.593  -6.8226  -0.5980  -1.0731
 B72  C19   C  CH2    0  -0.330  -5.2872   0.9702  -0.1259
 B72  O3    O  O2     0  -0.467  -4.3981  -0.1278  -0.1503
 B72  C1    C  CR6    0   0.406  -3.1352   0.0476   0.2789
 B72  C2    C  CR16   0  -0.428  -2.3096  -1.0755   0.2407
 B72  C3    C  CR6    0   0.099  -0.9900  -1.0089   0.6579
 B72  C17   C  CH3    0  -0.746  -0.1435  -2.2485   0.5988
 B72  C4    C  CR6    0   0.038  -0.4616   0.2049   1.1300
 B72  C5    C  CR6    0   0.077  -1.2866   1.3312   1.1713
 B72  C6    C  CR16   0  -0.457  -2.6151   1.2478   0.7477
 B72  C18   C  CH3    0  -0.752  -0.7832   2.6586   1.6720
 B72  C7    C  CH2    0  -0.610   0.9764   0.2660   1.5826
 B72  C8    C  CR6    0   0.157   1.9858   0.3008   0.4573
 B72  C13   C  CR16   0  -0.391   3.1080  -0.5178   0.4918
 B72  C12   C  CR6    0   0.056   4.0894  -0.5100  -0.4969
 B72  C14   C  CH1    0  -0.339   5.3233  -1.3824  -0.3863
 B72  C16   C  CH3    0  -0.633   6.4613  -0.6087   0.2856
 B72  C15   C  CH3    0  -0.656   5.0749  -2.7018   0.3384
 B72  C11   C  CR6    0   0.280   3.9222   0.3754  -1.5683
 B72  O4    O  OH1    0  -0.635   4.8120   0.4917  -2.5833
 B72  C10   C  CR16   0  -0.318   2.8003   1.1978  -1.6289
 B72  C9    C  CR16   0  -0.303   1.8451   1.1603  -0.6279
 B72  H119  H  HCH2   0   0.225  -4.8963   1.8003  -0.7279
 B72  H219  H  HCH2   0   0.225  -5.4061   1.3503   0.8967
 B72  H2    H  HCR6   0   0.244  -2.7153  -2.0139  -0.1202
 B72  H117  H  HCH3   0   0.249   0.6953  -2.1290  -0.0889
 B72  H217  H  HCH3   0   0.241   0.2821  -2.4954   1.5737
 B72  H317  H  HCH3   0   0.250  -0.7246  -3.1073   0.2662
 B72  H6    H  HCR6   0   0.264  -3.2292   2.1377   0.7946
 B72  H118  H  HCH3   0   0.242   0.0745   3.0130   1.0981
 B72  H218  H  HCH3   0   0.253  -1.5578   3.4204   1.6022
 B72  H318  H  HCH3   0   0.248  -0.4677   2.6070   2.7157
 B72  H17   H  HCH2   0   0.268   1.1294   1.1366   2.2238
 B72  H27   H  HCH2   0   0.258   1.1965  -0.5934   2.2215
 B72  H13   H  HCR6   0   0.239   3.2169  -1.1984   1.3282
 B72  H14   H  HCH1   0   0.227   5.6560  -1.6618  -1.3940
 B72  H116  H  HCH3   0   0.226   6.1845  -0.3378   1.3060
 B72  H216  H  HCH3   0   0.231   7.3678  -1.2145   0.3331
 B72  H316  H  HCH3   0   0.230   6.7044   0.3117  -0.2468
 B72  H115  H  HCH3   0   0.235   4.2445  -3.2543  -0.1025
 B72  H215  H  HCH3   0   0.240   5.9647  -3.3288   0.2771
 B72  H315  H  HCH3   0   0.224   4.8587  -2.5543   1.3977
 B72  HO4   H  HOH1   0   0.471   5.4752  -0.2050  -2.5432
 B72  H10   H  HCR6   0   0.255   2.6820   1.8693  -2.4708
 B72  H9    H  HCR6   0   0.242   0.9784   1.8062  -0.7060

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
 B72  C20  O2    deloc     1.239  0.020  1.239
 B72  C20  O1    deloc     1.247  0.020  1.247
 B72  C19  C20   single    1.538  0.020  1.538
 B72  C19  H119  single    0.970  0.020  1.090
 B72  C19  H219  single    0.970  0.020  1.090
 B72  O3   C19   single    1.413  0.020  1.413
 B72  C1   O3    single    1.345  0.020  1.345
 B72  C2   C1    aromatic  1.394  0.020  1.394
 B72  C2   H2    single    0.930  0.020  1.080
 B72  C3   C2    aromatic  1.386  0.020  1.386
 B72  C17  C3    single    1.502  0.020  1.502
 B72  C17  H117  single    0.970  0.020  1.090
 B72  C17  H217  single    0.970  0.020  1.090
 B72  C17  H317  single    0.970  0.020  1.090
 B72  C4   C5    aromatic  1.397  0.020  1.397
 B72  C4   C3    aromatic  1.406  0.020  1.406
 B72  C5   C6    aromatic  1.397  0.020  1.397
 B72  C6   C1    aromatic  1.390  0.020  1.390
 B72  C6   H6    single    0.930  0.020  1.080
 B72  C18  C5    single    1.505  0.020  1.505
 B72  C18  H118  single    0.970  0.020  1.090
 B72  C18  H218  single    0.970  0.020  1.090
 B72  C18  H318  single    0.970  0.020  1.090
 B72  C7   C4    single    1.509  0.020  1.509
 B72  C7   H17   single    0.970  0.020  1.090
 B72  C7   H27   single    0.970  0.020  1.090
 B72  C8   C9    aromatic  1.391  0.020  1.391
 B72  C8   C7    single    1.512  0.020  1.512
 B72  C13  C8    aromatic  1.389  0.020  1.389
 B72  C13  H13   single    0.930  0.020  1.080
 B72  C12  C11   aromatic  1.400  0.020  1.400
 B72  C12  C13   aromatic  1.393  0.020  1.393
 B72  C14  C12   single    1.515  0.020  1.515
 B72  C14  C15   single    1.526  0.020  1.526
 B72  C14  H14   single    0.970  0.020  1.090
 B72  C16  C14   single    1.531  0.020  1.531
 B72  C16  H116  single    0.970  0.020  1.090
 B72  C16  H216  single    0.970  0.020  1.090
 B72  C16  H316  single    0.970  0.020  1.090
 B72  C15  H115  single    0.970  0.020  1.090
 B72  C15  H215  single    0.970  0.020  1.090
 B72  C15  H315  single    0.970  0.020  1.090
 B72  C11  C10   aromatic  1.392  0.020  1.392
 B72  O4   C11   single    1.355  0.020  1.355
 B72  O4   HO4   single    0.850  0.020  0.980
 B72  C10  C9    aromatic  1.384  0.020  1.384
 B72  C10  H10   single    0.930  0.020  1.080
 B72  C9   H9    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
 B72  C19   C20  O2    118.41  3.000
 B72  C19   C20  O1    113.56  3.000
 B72  O2    C20  O1    128.03  3.000
 B72  H219  C19  H119  106.72  3.000
 B72  H219  C19  O3    110.70  3.000
 B72  H119  C19  O3    110.74  3.000
 B72  O3    C19  C20   110.67  3.000
 B72  H219  C19  C20   109.08  3.000
 B72  H119  C19  C20   108.83  3.000
 B72  C1    O3   C19   118.94  3.000
 B72  C6    C1   C2    118.90  3.000
 B72  C6    C1   O3    124.86  3.000
 B72  C2    C1   O3    116.24  3.000
 B72  H2    C2   C3    119.88  3.000
 B72  C3    C2   C1    121.13  3.000
 B72  H2    C2   C1    118.99  3.000
 B72  C4    C3   C17   120.93  3.000
 B72  C4    C3   C2    120.04  3.000
 B72  C17   C3   C2    119.02  3.000
 B72  H317  C17  H217  107.59  3.000
 B72  H317  C17  H117  107.70  3.000
 B72  H217  C17  H117  106.73  3.000
 B72  H317  C17  C3    111.23  3.000
 B72  H217  C17  C3    111.78  3.000
 B72  H117  C17  C3    111.56  3.000
 B72  C7    C4   C5    121.43  3.000
 B72  C7    C4   C3    119.60  3.000
 B72  C5    C4   C3    118.96  3.000
 B72  C18   C5   C6    118.13  3.000
 B72  C18   C5   C4    121.56  3.000
 B72  C6    C5   C4    120.31  3.000
 B72  H6    C6   C5    118.51  3.000
 B72  H6    C6   C1    120.83  3.000
 B72  C5    C6   C1    120.65  3.000
 B72  H318  C18  H218  107.46  3.000
 B72  H318  C18  H118  106.92  3.000
 B72  H218  C18  H118  107.36  3.000
 B72  H318  C18  C5    111.90  3.000
 B72  H218  C18  C5    110.97  3.000
 B72  H118  C18  C5    111.98  3.000
 B72  H27   C7   H17   104.79  3.000
 B72  H27   C7   C8    108.58  3.000
 B72  H17   C7   C8    108.97  3.000
 B72  C8    C7   C4    114.46  3.000
 B72  H27   C7   C4    109.59  3.000
 B72  H17   C7   C4    109.99  3.000
 B72  C9    C8   C13   117.71  3.000
 B72  C13   C8   C7    120.47  3.000
 B72  C9    C8   C7    121.81  3.000
 B72  H13   C13  C12   118.71  3.000
 B72  C12   C13  C8    123.23  3.000
 B72  H13   C13  C8    118.06  3.000
 B72  C11   C12  C14   121.15  3.000
 B72  C14   C12  C13   121.25  3.000
 B72  C11   C12  C13   117.55  3.000
 B72  H14   C14  C15   105.39  3.000
 B72  H14   C14  C16   107.83  3.000
 B72  C15   C14  C16   110.45  3.000
 B72  C16   C14  C12   110.26  3.000
 B72  H14   C14  C12   109.06  3.000
 B72  C15   C14  C12   113.58  3.000
 B72  H316  C16  H216  107.73  3.000
 B72  H316  C16  H116  107.67  3.000
 B72  H216  C16  H116  107.92  3.000
 B72  H316  C16  C14   112.20  3.000
 B72  H216  C16  C14   110.85  3.000
 B72  H116  C16  C14   110.31  3.000
 B72  H315  C15  H215  107.10  3.000
 B72  H315  C15  H115  108.06  3.000
 B72  H215  C15  H115  107.90  3.000
 B72  H315  C15  C14   112.12  3.000
 B72  H215  C15  C14   109.74  3.000
 B72  H115  C15  C14   111.72  3.000
 B72  C10   C11  O4    116.48  3.000
 B72  O4    C11  C12   123.32  3.000
 B72  C10   C11  C12   120.20  3.000
 B72  HO4   O4   C11   111.04  3.000
 B72  H10   C10  C9    120.22  3.000
 B72  H10   C10  C11   119.20  3.000
 B72  C9    C10  C11   120.57  3.000
 B72  H9    C9   C10   118.93  3.000
 B72  H9    C9   C8    120.34  3.000
 B72  C10   C9   C8    120.73  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
 B72  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 B72  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 B72  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 B72  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 B72  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 B72  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 B72  CONST_07  C11   C10  C9   C8     0.00   0.0  0
 B72  CONST_08  C11   C12  C13  C8     0.00   0.0  0
 B72  CONST_09  C10   C9   C8   C13    0.00   0.0  0
 B72  CONST_10  C10   C11  C12  C13    0.00   0.0  0
 B72  CONST_11  C9    C10  C11  C12    0.00   0.0  0
 B72  CONST_12  C9    C8   C13  C12    0.00   0.0  0
 B72  CONST_13  C3    C2   C1   O3   180.00   0.0  0
 B72  CONST_14  C5    C6   C1   O3   180.00   0.0  0
 B72  CONST_15  C17   C3   C2   C1   180.00   0.0  0
 B72  CONST_16  C18   C5   C6   C1   180.00   0.0  0
 B72  CONST_17  C7    C4   C3   C2   180.00   0.0  0
 B72  CONST_18  C18   C5   C4   C3   180.00   0.0  0
 B72  CONST_19  C5    C4   C3   C17  180.00   0.0  0
 B72  CONST_20  C7    C4   C5   C6   180.00   0.0  0
 B72  CONST_21  C10   C9   C8   C7   180.00   0.0  0
 B72  CONST_22  C12   C13  C8   C7   180.00   0.0  0
 B72  CONST_23  C14   C12  C13  C8   180.00   0.0  0
 B72  CONST_24  O4    C11  C12  C13  180.00   0.0  0
 B72  CONST_25  C10   C11  C12  C14  180.00   0.0  0
 B72  CONST_26  C9    C10  C11  O4   180.00   0.0  0
 B72  CONST_27  H6    C6   C1   C2   180.00   0.0  0
 B72  CONST_28  H2    C2   C3   C4   180.00   0.0  0
 B72  CONST_29  H10   C10  C9   C8   180.00   0.0  0
 B72  CONST_30  H9    C9   C8   C13  180.00   0.0  0
 B72  CONST_31  H13   C13  C12  C11  180.00   0.0  0
 B72  Var_01    C8    C7   C4   C3    76.58  30.0  2
 B72  Var_02    C9    C8   C7   C4    47.41  30.0  3
 B72  Var_03    C2    C1   O3   C19  179.48  30.0  2
 B72  Var_04    C15   C14  C12  C13   32.06  30.0  2
 B72  Var_05    H117  C17  C3   C2   117.00  30.0  2
 B72  Var_06    H118  C18  C5   C4    58.41  30.0  2
 B72  Var_07    H119  C19  O3   C1    58.36  30.0  3
 B72  Var_08    H115  C15  C14  C12   53.55  30.0  3
 B72  Var_09    H116  C16  C14  C12   62.85  30.0  3
 B72  Var_10    O3    C19  C20  O1   179.02  30.0  2

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
 B72  plan-1  O3   0.020
 B72  plan-1  C1   0.020
 B72  plan-1  C2   0.020
 B72  plan-1  C3   0.020
 B72  plan-1  C17  0.020
 B72  plan-1  C4   0.020
 B72  plan-1  C5   0.020
 B72  plan-1  C6   0.020
 B72  plan-1  C18  0.020
 B72  plan-1  C7   0.020
 B72  plan-1  H2   0.020
 B72  plan-1  H6   0.020
 B72  plan-2  C7   0.020
 B72  plan-2  C8   0.020
 B72  plan-2  C13  0.020
 B72  plan-2  C12  0.020
 B72  plan-2  C14  0.020
 B72  plan-2  C11  0.020
 B72  plan-2  O4   0.020
 B72  plan-2  C10  0.020
 B72  plan-2  C9   0.020
 B72  plan-2  H13  0.020
 B72  plan-2  H10  0.020
 B72  plan-2  H9   0.020
 B72  plan-3  O1   0.020
 B72  plan-3  C20  0.020
 B72  plan-3  O2   0.020
 B72  plan-3  C19  0.020

