# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 19:13:15 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1cc2c(cc1\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC2(C)C
#
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
 754  754  '(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid'  ligand  64  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_754
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
 754  C1    C  CR6    0   0.124  -2.8583   0.9262  -0.4113
 754  O1    O  O2     0  -0.463   0.0281  -2.0715  -0.5103
 754  C2    C  CR6    0   0.148  -2.7782   0.0213   0.6513
 754  O2    O  O      0  -0.593   6.3829   0.5454   1.9387
 754  C3    C  CR16   0  -0.350  -1.9407   0.7887  -1.4543
 754  O3    O  OC    -1  -0.619   7.7969   0.2817   0.2418
 754  C4    C  CT     0  -0.166  -3.8697   2.0650  -0.4662
 754  C5    C  CR16   0  -0.449  -1.8096  -0.9862   0.6097
 754  C6    C  CT     0  -0.170  -3.7347   0.0476   1.8384
 754  C7    C  CR6    0   0.350  -0.9088  -1.1060  -0.4378
 754  C8    C  CR6    0  -0.061  -0.9602  -0.1899  -1.4987
 754  C9    C  CH2    0  -0.422  -5.0047   1.8074   0.5288
 754  C10   C  CH2    0  -0.425  -4.4959   1.3761   1.8886
 754  C11   C  C      0   0.061  -0.0491  -0.2763  -2.6650
 754  C12   C  CH2    0  -0.456   1.6262  -3.5785   0.4030
 754  C13   C  CH3    0  -0.649  -4.4912   2.1886  -1.8626
 754  C14   C  CH3    0  -0.636  -3.1577   3.3846  -0.1329
 754  C15   C  CH3    0  -0.649  -2.9823  -0.1104   3.1654
 754  C16   C  CH3    0  -0.637  -4.7272  -1.1159   1.6986
 754  C17   C  C1     0  -0.258   1.2859  -0.1696  -2.5613
 754  C18   C  CH3    0  -0.713  -0.7114  -0.4959  -3.9927
 754  C19   C  C1     0  -0.226   2.0286   0.0596  -1.3432
 754  C20   C  C1     0  -0.295   3.3726   0.0353  -1.2993
 754  C21   C  C      0   0.173   4.1957   0.2367  -0.1120
 754  C22   C  C1     0  -0.489   5.5343   0.1808  -0.2693
 754  C23   C  CH3    0  -0.771   3.4847   0.4890   1.1838
 754  C24   C  C      0   0.394   6.6489   0.3516   0.7337
 754  C25   C  CH2    0  -0.170   0.3421  -2.8160   0.6539
 754  C26   C  CH3    0  -0.673   2.0114  -4.4196   1.6124
 754  H3    H  HCR6   0   0.236  -1.9724   1.4951  -2.2755
 754  H5    H  HCR6   0   0.264  -1.7769  -1.7049   1.4176
 754  H9    H  HCH2   0   0.230  -5.6107   2.7135   0.6166
 754  H9A   H  HCH2   0   0.226  -5.6695   1.0392   0.1210
 754  H10   H  HCH2   0   0.231  -5.3280   1.2781   2.5919
 754  H10A  H  HCH2   0   0.227  -3.8467   2.1516   2.3068
 754  H12   H  HCH2   0   0.230   1.5074  -4.2220  -0.4722
 754  H12A  H  HCH2   0   0.230   2.4232  -2.8678   0.1700
 754  H13   H  HCH3   0   0.227  -4.9352   1.2445  -2.1833
 754  H13A  H  HCH3   0   0.229  -5.2805   2.9436  -1.8536
 754  H13B  H  HCH3   0   0.227  -3.7649   2.4919  -2.6177
 754  H14   H  HCH3   0   0.229  -2.3694   3.5957  -0.8577
 754  H14A  H  HCH3   0   0.223  -3.8622   4.2196  -0.1557
 754  H14B  H  HCH3   0   0.228  -2.6938   3.3654   0.8542
 754  H15   H  HCH3   0   0.229  -2.1894   0.6328   3.2639
 754  H15A  H  HCH3   0   0.230  -3.6749   0.0258   3.9991
 754  H15B  H  HCH3   0   0.228  -2.5356  -1.0986   3.2820
 754  H16   H  HCH3   0   0.230  -4.2087  -2.0756   1.6715
 754  H16A  H  HCH3   0   0.225  -5.4121  -1.1327   2.5494
 754  H16B  H  HCH3   0   0.230  -5.3248  -1.0392   0.7893
 754  H17   H  H      0   0.231   1.8758  -0.2661  -3.4693
 754  H18   H  HCH3   0   0.238  -1.4517   0.2799  -4.2036
 754  H18A  H  HCH3   0   0.241   0.0105  -0.5029  -4.8087
 754  H18B  H  HCH3   0   0.243  -1.2508  -1.4463  -4.0040
 754  H19   H  H      0   0.242   1.4621   0.2620  -0.4409
 754  H20   H  H      0   0.230   3.9118  -0.1640  -2.2227
 754  H22   H  H      0   0.211   5.8869  -0.0128  -1.2798
 754  H23   H  HCH3   0   0.224   2.7661  -0.3079   1.3895
 754  H23A  H  HCH3   0   0.272   4.1844   0.5525   2.0081
 754  H23B  H  HCH3   0   0.233   2.9126   1.4188   1.1356
 754  H25   H  HCH2   0   0.213   0.4692  -2.1427   1.5106
 754  H25A  H  HCH2   0   0.218  -0.4721  -3.5089   0.8999
 754  H26   H  HCH3   0   0.224   1.2574  -5.1789   1.8253
 754  H26A  H  HCH3   0   0.238   2.9576  -4.9328   1.4442
 754  H26B  H  HCH3   0   0.222   2.1247  -3.8051   2.5072

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
 754  C1   C2    aromatic  1.398  0.020  1.398
 754  C1   C3    aromatic  1.396  0.020  1.396
 754  C1   C4    single    1.524  0.020  1.524
 754  O1   C7    single    1.347  0.020  1.347
 754  O1   C25   single    1.417  0.020  1.417
 754  C2   C5    aromatic  1.398  0.020  1.398
 754  C2   C6    single    1.525  0.020  1.525
 754  O2   C24   deloc     1.249  0.020  1.249
 754  C3   C8    aromatic  1.386  0.020  1.386
 754  O3   C24   deloc     1.251  0.020  1.251
 754  C4   C9    single    1.531  0.020  1.531
 754  C4   C13   single    1.533  0.020  1.533
 754  C4   C14   single    1.536  0.020  1.536
 754  C5   C7    aromatic  1.387  0.020  1.387
 754  C6   C10   single    1.532  0.020  1.532
 754  C6   C15   single    1.534  0.020  1.534
 754  C6   C16   single    1.536  0.020  1.536
 754  C7   C8    aromatic  1.403  0.020  1.403
 754  C8   C11   single    1.483  0.020  1.483
 754  C9   C10   single    1.515  0.020  1.515
 754  C11  C17   double    1.343  0.020  1.343
 754  C11  C18   single    1.500  0.020  1.500
 754  C12  C25   single    1.514  0.020  1.514
 754  C12  C26   single    1.523  0.020  1.523
 754  C17  C19   single    1.445  0.020  1.445
 754  C19  C20   double    1.345  0.020  1.345
 754  C20  C21   single    1.459  0.020  1.459
 754  C21  C22   double    1.349  0.020  1.349
 754  C21  C23   single    1.499  0.020  1.499
 754  C22  C24   single    1.509  0.020  1.509
 754  C3   H3    single    0.930  0.020  1.080
 754  C5   H5    single    0.930  0.020  1.080
 754  C9   H9    single    0.970  0.020  1.090
 754  C9   H9A   single    0.970  0.020  1.090
 754  C10  H10   single    0.970  0.020  1.090
 754  C10  H10A  single    0.970  0.020  1.090
 754  C12  H12   single    0.970  0.020  1.090
 754  C12  H12A  single    0.970  0.020  1.090
 754  C13  H13   single    0.970  0.020  1.090
 754  C13  H13A  single    0.970  0.020  1.090
 754  C13  H13B  single    0.970  0.020  1.090
 754  C14  H14   single    0.970  0.020  1.090
 754  C14  H14A  single    0.970  0.020  1.090
 754  C14  H14B  single    0.970  0.020  1.090
 754  C15  H15   single    0.970  0.020  1.090
 754  C15  H15A  single    0.970  0.020  1.090
 754  C15  H15B  single    0.970  0.020  1.090
 754  C16  H16   single    0.970  0.020  1.090
 754  C16  H16A  single    0.970  0.020  1.090
 754  C16  H16B  single    0.970  0.020  1.090
 754  C17  H17   single    0.930  0.020  1.080
 754  C18  H18   single    0.970  0.020  1.090
 754  C18  H18A  single    0.970  0.020  1.090
 754  C18  H18B  single    0.970  0.020  1.090
 754  C19  H19   single    0.930  0.020  1.080
 754  C20  H20   single    0.930  0.020  1.080
 754  C22  H22   single    0.930  0.020  1.080
 754  C23  H23   single    0.970  0.020  1.090
 754  C23  H23A  single    0.970  0.020  1.090
 754  C23  H23B  single    0.970  0.020  1.090
 754  C25  H25   single    0.970  0.020  1.090
 754  C25  H25A  single    0.970  0.020  1.090
 754  C26  H26   single    0.970  0.020  1.090
 754  C26  H26A  single    0.970  0.020  1.090
 754  C26  H26B  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
 754  C4    C1   C3    118.88  3.000
 754  C4    C1   C2    123.30  3.000
 754  C3    C1   C2    117.81  3.000
 754  C25   O1   C7    119.10  3.000
 754  C6    C2   C5    118.04  3.000
 754  C6    C2   C1    123.00  3.000
 754  C5    C2   C1    118.91  3.000
 754  H3    C3   C8    117.17  3.000
 754  H3    C3   C1    118.86  3.000
 754  C8    C3   C1    123.95  3.000
 754  C14   C4   C13   108.43  3.000
 754  C14   C4   C9    110.31  3.000
 754  C13   C4   C9    107.75  3.000
 754  C14   C4   C1    109.05  3.000
 754  C13   C4   C1    111.22  3.000
 754  C9    C4   C1    110.05  3.000
 754  H5    C5   C7    119.15  3.000
 754  H5    C5   C2    118.52  3.000
 754  C7    C5   C2    122.32  3.000
 754  C16   C6   C15   108.53  3.000
 754  C16   C6   C10   109.81  3.000
 754  C15   C6   C10   107.75  3.000
 754  C16   C6   C2    108.75  3.000
 754  C15   C6   C2    111.35  3.000
 754  C10   C6   C2    110.62  3.000
 754  C8    C7   C5    119.41  3.000
 754  C8    C7   O1    116.93  3.000
 754  C5    C7   O1    123.66  3.000
 754  C11   C8   C7    122.30  3.000
 754  C11   C8   C3    120.07  3.000
 754  C7    C8   C3    117.57  3.000
 754  H9A   C9   H9    105.95  3.000
 754  H9A   C9   C10   109.80  3.000
 754  H9    C9   C10   110.48  3.000
 754  H9A   C9   C4    109.04  3.000
 754  H9    C9   C4    108.88  3.000
 754  C10   C9   C4    112.48  3.000
 754  H10A  C10  H10   105.61  3.000
 754  H10A  C10  C9    109.91  3.000
 754  H10   C10  C9    110.32  3.000
 754  H10A  C10  C6    109.40  3.000
 754  H10   C10  C6    108.74  3.000
 754  C9    C10  C6    112.60  3.000
 754  C18   C11  C17   121.26  3.000
 754  C18   C11  C8    115.69  3.000
 754  C17   C11  C8    123.05  3.000
 754  H12A  C12  H12   106.94  3.000
 754  H12A  C12  C26   110.12  3.000
 754  H12   C12  C26   109.77  3.000
 754  H12A  C12  C25   109.04  3.000
 754  H12   C12  C25   109.69  3.000
 754  C26   C12  C25   111.17  3.000
 754  H13B  C13  H13A  107.14  3.000
 754  H13B  C13  H13   107.94  3.000
 754  H13A  C13  H13   107.84  3.000
 754  H13B  C13  C4    112.52  3.000
 754  H13A  C13  C4    109.94  3.000
 754  H13   C13  C4    111.26  3.000
 754  H14B  C14  H14A  107.85  3.000
 754  H14B  C14  H14   107.29  3.000
 754  H14A  C14  H14   107.69  3.000
 754  H14B  C14  C4    112.24  3.000
 754  H14A  C14  C4    110.68  3.000
 754  H14   C14  C4    110.91  3.000
 754  H15B  C15  H15A  106.92  3.000
 754  H15B  C15  H15   108.05  3.000
 754  H15A  C15  H15   107.87  3.000
 754  H15B  C15  C6    112.76  3.000
 754  H15A  C15  C6    109.66  3.000
 754  H15   C15  C6    111.37  3.000
 754  H16B  C16  H16A  107.87  3.000
 754  H16B  C16  H16   107.55  3.000
 754  H16A  C16  H16   107.68  3.000
 754  H16B  C16  C6    112.13  3.000
 754  H16A  C16  C6    110.24  3.000
 754  H16   C16  C6    111.19  3.000
 754  H17   C17  C19   116.06  3.000
 754  H17   C17  C11   117.89  3.000
 754  C19   C17  C11   126.05  3.000
 754  H18B  C18  H18A  108.28  3.000
 754  H18B  C18  H18   106.32  3.000
 754  H18A  C18  H18   107.99  3.000
 754  H18B  C18  C11   110.75  3.000
 754  H18A  C18  C11   111.79  3.000
 754  H18   C18  C11   111.47  3.000
 754  H19   C19  C20   119.88  3.000
 754  H19   C19  C17   117.55  3.000
 754  C20   C19  C17   122.57  3.000
 754  H20   C20  C21   115.88  3.000
 754  H20   C20  C19   118.10  3.000
 754  C21   C20  C19   126.02  3.000
 754  C23   C21  C22   125.33  3.000
 754  C23   C21  C20   117.32  3.000
 754  C22   C21  C20   117.35  3.000
 754  H22   C22  C24   113.47  3.000
 754  H22   C22  C21   115.94  3.000
 754  C24   C22  C21   130.60  3.000
 754  H23B  C23  H23A  108.78  3.000
 754  H23B  C23  H23   106.53  3.000
 754  H23A  C23  H23   108.93  3.000
 754  H23B  C23  C21   110.69  3.000
 754  H23A  C23  C21   111.18  3.000
 754  H23   C23  C21   110.60  3.000
 754  C22   C24  O3    114.21  3.000
 754  C22   C24  O2    120.09  3.000
 754  O3    C24  O2    125.69  3.000
 754  H25A  C25  H25   107.37  3.000
 754  H25A  C25  C12   110.39  3.000
 754  H25   C25  C12   109.88  3.000
 754  H25A  C25  O1    110.59  3.000
 754  H25   C25  O1    110.17  3.000
 754  C12   C25  O1    108.44  3.000
 754  H26B  C26  H26A  107.56  3.000
 754  H26B  C26  H26   107.67  3.000
 754  H26A  C26  H26   107.61  3.000
 754  H26B  C26  C12   111.49  3.000
 754  H26A  C26  C12   110.94  3.000
 754  H26   C26  C12   111.38  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
 754  CONST_01  C7   C5   C2   C1      0.00   0.0  0
 754  CONST_02  C7   C8   C3   C1      0.00   0.0  0
 754  CONST_03  C8   C3   C1   C2      0.00   0.0  0
 754  CONST_04  C8   C7   C5   C2      0.00   0.0  0
 754  CONST_05  C5   C2   C1   C3      0.00   0.0  0
 754  CONST_06  C5   C7   C8   C3      0.00   0.0  0
 754  CONST_07  C11  C8   C3   C1    180.00   0.0  0
 754  CONST_08  C2   C5   C7   O1    180.00   0.0  0
 754  CONST_09  C3   C8   C7   O1    180.00   0.0  0
 754  CONST_10  C11  C8   C7   C5    180.00   0.0  0
 754  CONST_11  H5   C5   C2   C1    180.00   0.0  0
 754  CONST_12  H3   C3   C1   C2    180.00   0.0  0
 754  Var_01    C10  C6   C2   C1    -15.41  30.0  1
 754  Var_02    C10  C9   C4   C1     46.36  30.0  1
 754  Var_03    C9   C4   C1   C2    -17.56  30.0  1
 754  Var_04    C9   C10  C6   C2     44.26  30.0  1
 754  Var_05    C6   C10  C9   C4    -62.74  30.0  1
 754  Var_06    C17  C11  C8   C3    120.78  30.0  2
 754  Var_07    H13  C13  C4   C1     55.10  30.0  3
 754  Var_08    H14  C14  C4   C1     61.06  30.0  3
 754  Var_09    H15  C15  C6   C2     54.27  30.0  3
 754  Var_10    H16  C16  C6   C2     59.45  30.0  3
 754  Var_11    C19  C17  C11  C8     -0.99   0.0  2
 754  Var_12    C12  C25  O1   C7   -166.37  30.0  3
 754  Var_13    H18  C18  C11  C8     56.36  30.0  3
 754  Var_14    C21  C20  C19  C17  -179.07   0.0  2
 754  Var_15    C24  C22  C21  C20   179.55   0.0  2
 754  Var_16    C26  C12  C25  O1   -179.15  30.0  2
 754  Var_17    C21  C22  C24  O2      2.20  30.0  2
 754  Var_18    C20  C19  C17  C11   173.86  30.0  2
 754  Var_19    C22  C21  C20  C19  -179.73  30.0  2
 754  Var_20    H23  C23  C21  C20    54.73  30.0  3
 754  Var_21    H26  C26  C12  C25    62.60  30.0  3

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
 754  plan-1  O2   0.020
 754  plan-1  O3   0.020
 754  plan-1  C22  0.020
 754  plan-1  C24  0.020
 754  plan-2  C1   0.020
 754  plan-2  O1   0.020
 754  plan-2  C2   0.020
 754  plan-2  C3   0.020
 754  plan-2  C4   0.020
 754  plan-2  C5   0.020
 754  plan-2  C6   0.020
 754  plan-2  C7   0.020
 754  plan-2  C8   0.020
 754  plan-2  C11  0.020
 754  plan-2  H3   0.020
 754  plan-2  H5   0.020
 754  plan-3  C8   0.020
 754  plan-3  C11  0.020
 754  plan-3  C17  0.020
 754  plan-3  C18  0.020
 754  plan-3  C19  0.020
 754  plan-3  H17  0.020
 754  plan-4  C17  0.020
 754  plan-4  C19  0.020
 754  plan-4  C20  0.020
 754  plan-4  C21  0.020
 754  plan-4  H19  0.020
 754  plan-4  H20  0.020
 754  plan-5  C20  0.020
 754  plan-5  C21  0.020
 754  plan-5  C22  0.020
 754  plan-5  C23  0.020
 754  plan-5  C24  0.020
 754  plan-5  H22  0.020

