# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:56:49 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  65  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   0.125  -2.9029   0.9229  -0.4170
 754  O1    O  O2    0  -0.465   0.0622  -1.9990  -0.4793
 754  C2    C  CR6   0   0.151  -2.8152   0.0160   0.6440
 754  O2    O  O     0  -0.458   6.3079   0.4441   2.0404
 754  C3    C  CR16  0  -0.347  -1.9712   0.8086  -1.4496
 754  O3    O  OH1   0  -0.612   7.7430   0.2961   0.3386
 754  C4    C  CT    0  -0.166  -3.9391   2.0390  -0.4796
 754  C5    C  CR16  0  -0.447  -1.8207  -0.9658   0.6143
 754  C6    C  CT    0  -0.171  -3.7908   0.0120   1.8157
 754  C7    C  CR6   0   0.352  -0.9021  -1.0603  -0.4202
 754  C8    C  CR6   0  -0.066  -0.9659  -0.1456  -1.4817
 754  C9    C  CH2   0  -0.423  -5.0829   1.7464   0.4954
 754  C10   C  CH2   0  -0.426  -4.5839   1.3215   1.8610
 754  C11   C  C     0   0.078  -0.0437  -0.2089  -2.6401
 754  C12   C  CH2   0  -0.454   1.6888  -3.4619   0.4567
 754  C13   C  CH3   0  -0.651  -4.5410   2.1618  -1.8844
 754  C14   C  CH3   0  -0.636  -3.2633   3.3711  -0.1228
 754  C15   C  CH3   0  -0.649  -3.0566  -0.1376   3.1537
 754  C16   C  CH3   0  -0.637  -4.7519  -1.1747   1.6517
 754  C17   C  C1    0  -0.263   1.2909  -0.0919  -2.5264
 754  C18   C  CH3   0  -0.714  -0.6891  -0.4243  -3.9751
 754  C19   C  C1    0  -0.217   2.0063   0.1316  -1.2952
 754  C20   C  C1    0  -0.290   3.3509   0.1064  -1.2257
 754  C21   C  C     0   0.180   4.1623   0.2819  -0.0338
 754  C22   C  C1    0  -0.458   5.5044   0.2136  -0.2038
 754  C23   C  CH3   0  -0.735   3.5013   0.4995   1.2945
 754  C24   C  C     0   0.519   6.5081   0.3321   0.8496
 754  C25   C  CH2   0  -0.170   0.3770  -2.7408   0.6875
 754  C26   C  CH3   0  -0.673   2.0750  -4.3000   1.6678
 754  H3    H  HCR6  0   0.239  -2.0105   1.5148  -2.2705
 754  HO3   H  HOH1  0   0.477   8.3914   0.3734   1.0531
 754  H5    H  HCR6  0   0.266  -1.7800  -1.6857   1.4205
 754  H9    H  HCH2  0   0.231  -5.7144   2.6354   0.5785
 754  H9A   H  HCH2  0   0.226  -5.7204   0.9634   0.0729
 754  H10   H  HCH2  0   0.232  -5.4222   1.2012   2.5532
 754  H10A  H  HCH2  0   0.227  -3.9580   2.1099   2.2902
 754  H12   H  HCH2  0   0.231   1.6069  -4.1014  -0.4256
 754  H12A  H  HCH2  0   0.229   2.4691  -2.7257   0.2466
 754  H13   H  HCH3  0   0.228  -4.9482   1.2087  -2.2263
 754  H13A  H  HCH3  0   0.230  -5.3549   2.8903  -1.8777
 754  H13B  H  HCH3  0   0.227  -3.8134   2.5020  -2.6224
 754  H14   H  HCH3  0   0.229  -2.4691   3.6084  -0.8329
 754  H14A  H  HCH3  0   0.224  -3.9870   4.1893  -0.1498
 754  H14B  H  HCH3  0   0.229  -2.8150   3.3531   0.8713
 754  H15   H  HCH3  0   0.229  -2.2837   0.6239   3.2711
 754  H15A  H  HCH3  0   0.231  -3.7660  -0.0245   3.9766
 754  H15B  H  HCH3  0   0.228  -2.5878  -1.1155   3.2700
 754  H16   H  HCH3  0   0.230  -4.2096  -2.1213   1.6329
 754  H16A  H  HCH3  0   0.226  -5.4546  -1.2118   2.4873
 754  H16B  H  HCH3  0   0.231  -5.3317  -1.1108   0.7299
 754  H17   H  H     0   0.241   1.8925  -0.1782  -3.4268
 754  H18   H  HCH3  0   0.243  -1.4371   0.3440  -4.1842
 754  H18A  H  HCH3  0   0.245   0.0397  -0.4163  -4.7844
 754  H18B  H  HCH3  0   0.249  -1.2174  -1.3806  -3.9951
 754  H19   H  H     0   0.253   1.4158   0.3309  -0.4092
 754  H20   H  H     0   0.247   3.9021  -0.0865  -2.1420
 754  H22   H  H     0   0.263   5.8867   0.0535  -1.2052
 754  H23   H  HCH3  0   0.257   3.6052  -0.3843   1.9250
 754  H23A  H  HCH3  0   0.261   3.9513   1.3290   1.8342
 754  H23B  H  HCH3  0   0.245   2.4398   0.7067   1.1962
 754  H25   H  HCH2  0   0.214   0.4674  -2.0697   1.5501
 754  H25A  H  HCH2  0   0.219  -0.4204  -3.4594   0.9127
 754  H26   H  HCH3  0   0.224   1.3344  -5.0760   1.8676
 754  H26A  H  HCH3  0   0.239   3.0339  -4.7926   1.5103
 754  H26B  H  HCH3  0   0.222   2.1635  -3.6869   2.5664

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  1.399  0.020  1.399
 754  C1   C3    aromatic  1.395  0.020  1.395
 754  C1   C4    single    1.524  0.020  1.524
 754  O1   C7    single    1.347  0.020  1.347
 754  O1   C25   single    1.418  0.020  1.418
 754  C2   C5    aromatic  1.398  0.020  1.398
 754  C2   C6    single    1.525  0.020  1.525
 754  O2   C24   double    1.213  0.020  1.213
 754  C3   C8    aromatic  1.386  0.020  1.386
 754  O3   C24   single    1.337  0.020  1.337
 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    1.482  0.020  1.482
 754  C9   C10   single    1.515  0.020  1.515
 754  C11  C17   double    1.345  0.020  1.345
 754  C11  C18   single    1.498  0.020  1.498
 754  C12  C25   single    1.515  0.020  1.515
 754  C12  C26   single    1.523  0.020  1.523
 754  C17  C19   single    1.441  0.020  1.441
 754  C19  C20   double    1.347  0.020  1.347
 754  C20  C21   single    1.453  0.020  1.453
 754  C21  C22   double    1.355  0.020  1.355
 754  C21  C23   single    1.500  0.020  1.500
 754  C22  C24   single    1.460  0.020  1.460
 754  C3   H3    single    0.930  0.020  1.080
 754  O3   HO3   single    0.850  0.020  0.980
 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    118.92  3.000
 754  C4    C1   C2    123.27  3.000
 754  C3    C1   C2    117.80  3.000
 754  C25   O1   C7    119.17  3.000
 754  C6    C2   C5    118.02  3.000
 754  C6    C2   C1    123.00  3.000
 754  C5    C2   C1    118.94  3.000
 754  H3    C3   C8    117.21  3.000
 754  H3    C3   C1    118.88  3.000
 754  C8    C3   C1    123.89  3.000
 754  HO3   O3   C24   109.54  3.000
 754  C14   C4   C13   108.43  3.000
 754  C14   C4   C9    110.27  3.000
 754  C13   C4   C9    107.79  3.000
 754  C14   C4   C1    109.06  3.000
 754  C13   C4   C1    111.29  3.000
 754  C9    C4   C1    109.99  3.000
 754  H5    C5   C7    119.06  3.000
 754  H5    C5   C2    118.58  3.000
 754  C7    C5   C2    122.35  3.000
 754  C16   C6   C15   108.51  3.000
 754  C16   C6   C10   109.86  3.000
 754  C15   C6   C10   107.79  3.000
 754  C16   C6   C2    108.69  3.000
 754  C15   C6   C2    111.37  3.000
 754  C10   C6   C2    110.60  3.000
 754  C8    C7   C5    119.34  3.000
 754  C8    C7   O1    116.99  3.000
 754  C5    C7   O1    123.67  3.000
 754  C11   C8   C7    122.37  3.000
 754  C11   C8   C3    119.92  3.000
 754  C7    C8   C3    117.66  3.000
 754  H9A   C9   H9    105.94  3.000
 754  H9A   C9   C10   109.83  3.000
 754  H9    C9   C10   110.47  3.000
 754  H9A   C9   C4    109.02  3.000
 754  H9    C9   C4    108.93  3.000
 754  C10   C9   C4    112.43  3.000
 754  H10A  C10  H10   105.63  3.000
 754  H10A  C10  C9    109.87  3.000
 754  H10   C10  C9    110.42  3.000
 754  H10A  C10  C6    109.35  3.000
 754  H10   C10  C6    108.75  3.000
 754  C9    C10  C6    112.57  3.000
 754  C18   C11  C17   121.02  3.000
 754  C18   C11  C8    115.76  3.000
 754  C17   C11  C8    123.22  3.000
 754  H12A  C12  H12   107.00  3.000
 754  H12A  C12  C26   110.04  3.000
 754  H12   C12  C26   109.82  3.000
 754  H12A  C12  C25   109.08  3.000
 754  H12   C12  C25   109.68  3.000
 754  C26   C12  C25   111.14  3.000
 754  H13B  C13  H13A  107.05  3.000
 754  H13B  C13  H13   108.02  3.000
 754  H13A  C13  H13   107.84  3.000
 754  H13B  C13  C4    112.52  3.000
 754  H13A  C13  C4    109.90  3.000
 754  H13   C13  C4    111.32  3.000
 754  H14B  C14  H14A  107.88  3.000
 754  H14B  C14  H14   107.30  3.000
 754  H14A  C14  H14   107.64  3.000
 754  H14B  C14  C4    112.22  3.000
 754  H14A  C14  C4    110.64  3.000
 754  H14   C14  C4    110.96  3.000
 754  H15B  C15  H15A  106.96  3.000
 754  H15B  C15  H15   108.04  3.000
 754  H15A  C15  H15   107.86  3.000
 754  H15B  C15  C6    112.72  3.000
 754  H15A  C15  C6    109.65  3.000
 754  H15   C15  C6    111.40  3.000
 754  H16B  C16  H16A  107.85  3.000
 754  H16B  C16  H16   107.48  3.000
 754  H16A  C16  H16   107.67  3.000
 754  H16B  C16  C6    112.18  3.000
 754  H16A  C16  C6    110.31  3.000
 754  H16   C16  C6    111.17  3.000
 754  H17   C17  C19   116.45  3.000
 754  H17   C17  C11   118.21  3.000
 754  C19   C17  C11   125.33  3.000
 754  H18B  C18  H18A  108.45  3.000
 754  H18B  C18  H18   106.32  3.000
 754  H18A  C18  H18   108.11  3.000
 754  H18B  C18  C11   110.50  3.000
 754  H18A  C18  C11   111.89  3.000
 754  H18   C18  C11   111.37  3.000
 754  H19   C19  C20   120.37  3.000
 754  H19   C19  C17   117.17  3.000
 754  C20   C19  C17   122.46  3.000
 754  H20   C20  C21   115.47  3.000
 754  H20   C20  C19   117.80  3.000
 754  C21   C20  C19   126.72  3.000
 754  C23   C21  C22   123.73  3.000
 754  C23   C21  C20   119.88  3.000
 754  C22   C21  C20   116.39  3.000
 754  H22   C22  C24   115.87  3.000
 754  H22   C22  C21   118.22  3.000
 754  C24   C22  C21   125.92  3.000
 754  H23B  C23  H23A  107.70  3.000
 754  H23B  C23  H23   107.47  3.000
 754  H23A  C23  H23   106.97  3.000
 754  H23B  C23  C21   112.23  3.000
 754  H23A  C23  C21   111.59  3.000
 754  H23   C23  C21   110.64  3.000
 754  C22   C24  O3    110.92  3.000
 754  C22   C24  O2    127.06  3.000
 754  O3    C24  O2    122.02  3.000
 754  H25A  C25  H25   107.42  3.000
 754  H25A  C25  C12   110.43  3.000
 754  H25   C25  C12   109.87  3.000
 754  H25A  C25  O1    110.50  3.000
 754  H25   C25  O1    110.21  3.000
 754  C12   C25  O1    108.42  3.000
 754  H26B  C26  H26A  107.55  3.000
 754  H26B  C26  H26   107.69  3.000
 754  H26A  C26  H26   107.60  3.000
 754  H26B  C26  C12   111.48  3.000
 754  H26A  C26  C12   110.92  3.000
 754  H26   C26  C12   111.41  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  CONST_13  HO3  O3   C24  O2      0.00   0.0  0
 754  Var_01    C10  C6   C2   C1    -15.63  30.0  1
 754  Var_02    C10  C9   C4   C1     46.61  30.0  1
 754  Var_03    C9   C4   C1   C2    -17.92  30.0  1
 754  Var_04    C9   C10  C6   C2     44.38  30.0  1
 754  Var_05    C6   C10  C9   C4    -62.91  30.0  1
 754  Var_06    C17  C11  C8   C3    122.03  30.0  2
 754  Var_07    H13  C13  C4   C1     54.43  30.0  3
 754  Var_08    H14  C14  C4   C1     61.17  30.0  3
 754  Var_09    H15  C15  C6   C2     54.35  30.0  3
 754  Var_10    H16  C16  C6   C2     59.78  30.0  3
 754  Var_11    C19  C17  C11  C8     -1.17   0.0  2
 754  Var_12    C12  C25  O1   C7   -166.18  30.0  3
 754  Var_13    H18  C18  C11  C8     56.34  30.0  3
 754  Var_14    C21  C20  C19  C17  -178.20   0.0  2
 754  Var_15    C24  C22  C21  C20  -178.66   0.0  2
 754  Var_16    C26  C12  C25  O1   -179.02  30.0  2
 754  Var_17    C21  C22  C24  O2      3.85  30.0  2
 754  Var_18    C20  C19  C17  C11   173.16  30.0  2
 754  Var_19    C22  C21  C20  C19   179.84  30.0  2
 754  Var_20    H23  C23  C21  C20   108.25  30.0  3
 754  Var_21    H26  C26  C12  C25    61.92  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-1  HO3  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

