# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 22:47:12 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(=C/c1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(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
 UV8  UV8  '3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid'  ligand  54  27  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UV8
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
 UV8  O01  O   OH1   0  -0.592   6.9322   2.3324  -0.3122
 UV8  C02  C   C     0   0.540   6.6092   1.1282   0.1333
 UV8  O03  O   O     0  -0.435   7.4192   0.3248   0.5292
 UV8  C04  C   CR6   0  -0.097   5.1477   0.8721   0.0950
 UV8  C05  C   CR16  0  -0.241   4.2329   1.8055  -0.3842
 UV8  C06  C   CR16  0  -0.291   2.8833   1.5046  -0.3982
 UV8  C07  C   CR6   0   0.161   2.3923   0.2821   0.0678
 UV8  C08  C   C1    0  -0.353   0.9630  -0.0376   0.0105
 UV8  C09  C   C     0   0.098  -0.0455   0.7371   0.4407
 UV8  C10  C   CH3   0  -0.768   0.1496   2.0795   1.0860
 UV8  C11  C   CR6   0   0.105  -1.4408   0.2645   0.3019
 UV8  C12  C   CR16  0  -0.325  -1.7744  -1.0905   0.3613
 UV8  C13  C   CR16  0  -0.287  -3.0907  -1.4852   0.2442
 UV8  C14  C   CR6   0   0.116  -4.1356  -0.5733   0.0635
 UV8  C15  C   CR6   0   0.166  -3.8130   0.7856  -0.0364
 UV8  C16  C   CR16  0  -0.381  -2.4784   1.1703   0.1135
 UV8  C17  C   CT    0  -0.174  -4.8580   1.8698  -0.2751
 UV8  C18  C   CH3   0  -0.635  -5.0805   2.6538   1.0258
 UV8  C19  C   CH3   0  -0.646  -4.4020   2.8483  -1.3641
 UV8  C20  C   CH2   0  -0.423  -6.1730   1.2398  -0.7444
 UV8  C21  C   CH2   0  -0.424  -6.5673   0.0395   0.0909
 UV8  C22  C   CT    0  -0.170  -5.5590  -1.1072  -0.0241
 UV8  C23  C   CH3   0  -0.644  -5.8442  -2.0904   1.1184
 UV8  C24  C   CH3   0  -0.636  -5.7379  -1.8376  -1.3630
 UV8  C25  C   CR6   0  -0.174   3.3365  -0.6380   0.5393
 UV8  BR   BR  BR    0  -0.030   2.7643  -2.3069   1.2147
 UV8  C27  C   CR16  0  -0.218   4.6899  -0.3582   0.5577
 UV8  H1   H   HOH1  0   0.490   7.8923   2.4571  -0.2697
 UV8  H2   H   HCR6  0   0.276   4.5585   2.7649  -0.7601
 UV8  H3   H   HCR6  0   0.277   2.1872   2.2276  -0.8014
 UV8  H4   H   H     0   0.266   0.7217  -0.9960  -0.4369
 UV8  H7   H   HCH3  0   0.255  -0.0366   2.8928   0.3805
 UV8  H8   H   HCH3  0   0.257  -0.5473   2.2116   1.9137
 UV8  H9   H   HCH3  0   0.262   1.1589   2.2089   1.4704
 UV8  H10  H   HCR6  0   0.244  -1.0124  -1.8399   0.5348
 UV8  H11  H   HCR6  0   0.243  -3.3126  -2.5431   0.3095
 UV8  H12  H   HCR6  0   0.240  -2.2389   2.2252   0.0677
 UV8  H13  H   HCH3  0   0.229  -4.1545   3.1120   1.3772
 UV8  H14  H   HCH3  0   0.225  -5.8061   3.4541   0.8644
 UV8  H15  H   HCH3  0   0.230  -5.4580   2.0208   1.8303
 UV8  H16  H   HCH3  0   0.228  -4.1893   2.3269  -2.2991
 UV8  H17  H   HCH3  0   0.230  -5.1955   3.5734  -1.5590
 UV8  H18  H   HCH3  0   0.229  -3.5135   3.4137  -1.0827
 UV8  H19  H   HCH2  0   0.233  -6.9593   1.9995  -0.7180
 UV8  H20  H   HCH2  0   0.226  -6.0740   0.9429  -1.7935
 UV8  H21  H   HCH2  0   0.227  -6.6582   0.3352   1.1409
 UV8  H22  H   HCH2  0   0.232  -7.5546  -0.3264  -0.2053
 UV8  H23  H   HCH3  0   0.228  -5.6679  -1.6253   2.0901
 UV8  H24  H   HCH3  0   0.229  -6.8904  -2.4020   1.0840
 UV8  H25  H   HCH3  0   0.229  -5.2374  -2.9952   1.0650
 UV8  H26  H   HCH3  0   0.230  -5.0156  -2.6487  -1.4698
 UV8  H27  H   HCH3  0   0.226  -6.7386  -2.2705  -1.4297
 UV8  H28  H   HCH3  0   0.230  -5.6067  -1.1684  -2.2149
 UV8  H29  H   HCR6  0   0.286   5.3963  -1.0863   0.9335

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
 UV8  O03  C02  double    1.208  0.020  1.208
 UV8  O01  C02  single    1.324  0.020  1.324
 UV8  C02  C04  single    1.484  0.020  1.484
 UV8  C05  C04  aromatic  1.392  0.020  1.392
 UV8  C05  C06  aromatic  1.383  0.020  1.383
 UV8  C04  C27  aromatic  1.392  0.020  1.392
 UV8  C27  C25  aromatic  1.382  0.020  1.382
 UV8  C06  C07  aromatic  1.397  0.020  1.397
 UV8  C25  C07  aromatic  1.400  0.020  1.400
 UV8  C25  BR   single    1.889  0.020  1.889
 UV8  C07  C08  single    1.466  0.020  1.466
 UV8  C08  C09  double    1.342  0.020  1.342
 UV8  C09  C10  single    1.502  0.020  1.502
 UV8  C09  C11  single    1.480  0.020  1.480
 UV8  C11  C12  aromatic  1.397  0.020  1.397
 UV8  C11  C16  aromatic  1.390  0.020  1.390
 UV8  C12  C13  aromatic  1.379  0.020  1.379
 UV8  C16  C15  aromatic  1.397  0.020  1.397
 UV8  C19  C17  single    1.533  0.020  1.533
 UV8  C13  C14  aromatic  1.399  0.020  1.399
 UV8  C24  C22  single    1.536  0.020  1.536
 UV8  C15  C14  aromatic  1.400  0.020  1.400
 UV8  C15  C17  single    1.525  0.020  1.525
 UV8  C14  C22  single    1.523  0.020  1.523
 UV8  C17  C20  single    1.532  0.020  1.532
 UV8  C17  C18  single    1.535  0.020  1.535
 UV8  C22  C21  single    1.531  0.020  1.531
 UV8  C22  C23  single    1.534  0.020  1.534
 UV8  C20  C21  single    1.515  0.020  1.515
 UV8  O01  H1   single    0.850  0.020  0.980
 UV8  C05  H2   single    0.930  0.020  1.080
 UV8  C06  H3   single    0.930  0.020  1.080
 UV8  C08  H4   single    0.930  0.020  1.080
 UV8  C10  H7   single    0.970  0.020  1.090
 UV8  C10  H8   single    0.970  0.020  1.090
 UV8  C10  H9   single    0.970  0.020  1.090
 UV8  C12  H10  single    0.930  0.020  1.080
 UV8  C13  H11  single    0.930  0.020  1.080
 UV8  C16  H12  single    0.930  0.020  1.080
 UV8  C18  H13  single    0.970  0.020  1.090
 UV8  C18  H14  single    0.970  0.020  1.090
 UV8  C18  H15  single    0.970  0.020  1.090
 UV8  C19  H16  single    0.970  0.020  1.090
 UV8  C19  H17  single    0.970  0.020  1.090
 UV8  C19  H18  single    0.970  0.020  1.090
 UV8  C20  H19  single    0.970  0.020  1.090
 UV8  C20  H20  single    0.970  0.020  1.090
 UV8  C21  H21  single    0.970  0.020  1.090
 UV8  C21  H22  single    0.970  0.020  1.090
 UV8  C23  H23  single    0.970  0.020  1.090
 UV8  C23  H24  single    0.970  0.020  1.090
 UV8  C23  H25  single    0.970  0.020  1.090
 UV8  C24  H26  single    0.970  0.020  1.090
 UV8  C24  H27  single    0.970  0.020  1.090
 UV8  C24  H28  single    0.970  0.020  1.090
 UV8  C27  H29  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
 UV8  H1   O01  C02  110.13  3.000
 UV8  C04  C02  O03  123.65  3.000
 UV8  C04  C02  O01  112.86  3.000
 UV8  O03  C02  O01  123.48  3.000
 UV8  C27  C04  C05  119.40  3.000
 UV8  C27  C04  C02  117.89  3.000
 UV8  C05  C04  C02  122.71  3.000
 UV8  H2   C05  C06  118.93  3.000
 UV8  H2   C05  C04  121.13  3.000
 UV8  C06  C05  C04  119.93  3.000
 UV8  H3   C06  C07  118.88  3.000
 UV8  H3   C06  C05  119.10  3.000
 UV8  C07  C06  C05  122.00  3.000
 UV8  C25  C07  C08  121.83  3.000
 UV8  C08  C07  C06  121.36  3.000
 UV8  C25  C07  C06  116.76  3.000
 UV8  H4   C08  C09  118.34  3.000
 UV8  H4   C08  C07  115.20  3.000
 UV8  C09  C08  C07  126.46  3.000
 UV8  C11  C09  C10  116.62  3.000
 UV8  C11  C09  C08  119.61  3.000
 UV8  C10  C09  C08  123.76  3.000
 UV8  H9   C10  H8   108.09  3.000
 UV8  H9   C10  H7   107.32  3.000
 UV8  H8   C10  H7   106.93  3.000
 UV8  H9   C10  C09  112.25  3.000
 UV8  H8   C10  C09  110.58  3.000
 UV8  H7   C10  C09  111.45  3.000
 UV8  C16  C11  C12  117.36  3.000
 UV8  C16  C11  C09  120.56  3.000
 UV8  C12  C11  C09  122.08  3.000
 UV8  H10  C12  C13  119.16  3.000
 UV8  H10  C12  C11  120.67  3.000
 UV8  C13  C12  C11  120.14  3.000
 UV8  H11  C13  C14  119.45  3.000
 UV8  H11  C13  C12  118.04  3.000
 UV8  C14  C13  C12  122.50  3.000
 UV8  C22  C14  C15  123.47  3.000
 UV8  C22  C14  C13  118.50  3.000
 UV8  C15  C14  C13  118.03  3.000
 UV8  C17  C15  C16  118.41  3.000
 UV8  C17  C15  C14  122.91  3.000
 UV8  C16  C15  C14  118.66  3.000
 UV8  H12  C16  C15  118.36  3.000
 UV8  H12  C16  C11  118.39  3.000
 UV8  C15  C16  C11  123.25  3.000
 UV8  C20  C17  C19  107.47  3.000
 UV8  C20  C17  C18  110.20  3.000
 UV8  C19  C17  C18  108.61  3.000
 UV8  C18  C17  C15  109.26  3.000
 UV8  C20  C17  C15  110.12  3.000
 UV8  C19  C17  C15  111.17  3.000
 UV8  H15  C18  H14  107.71  3.000
 UV8  H15  C18  H13  107.44  3.000
 UV8  H14  C18  H13  107.68  3.000
 UV8  H15  C18  C17  112.25  3.000
 UV8  H14  C18  C17  110.19  3.000
 UV8  H13  C18  C17  111.37  3.000
 UV8  H18  C19  H17  107.09  3.000
 UV8  H18  C19  H16  108.07  3.000
 UV8  H17  C19  H16  107.81  3.000
 UV8  H18  C19  C17  112.96  3.000
 UV8  H17  C19  C17  109.53  3.000
 UV8  H16  C19  C17  111.19  3.000
 UV8  H20  C20  H19  106.05  3.000
 UV8  H20  C20  C21  109.70  3.000
 UV8  H19  C20  C21  110.49  3.000
 UV8  H20  C20  C17  109.11  3.000
 UV8  H19  C20  C17  108.91  3.000
 UV8  C21  C20  C17  112.36  3.000
 UV8  H22  C21  H21  105.97  3.000
 UV8  H22  C21  C22  108.88  3.000
 UV8  H21  C21  C22  109.21  3.000
 UV8  H22  C21  C20  110.53  3.000
 UV8  H21  C21  C20  109.67  3.000
 UV8  C22  C21  C20  112.38  3.000
 UV8  C24  C22  C23  108.83  3.000
 UV8  C23  C22  C21  107.56  3.000
 UV8  C24  C22  C21  110.18  3.000
 UV8  C23  C22  C14  110.83  3.000
 UV8  C21  C22  C14  110.41  3.000
 UV8  C24  C22  C14  109.01  3.000
 UV8  H25  C23  H24  107.13  3.000
 UV8  H25  C23  H23  107.89  3.000
 UV8  H24  C23  H23  107.71  3.000
 UV8  H25  C23  C22  113.07  3.000
 UV8  H24  C23  C22  109.73  3.000
 UV8  H23  C23  C22  111.09  3.000
 UV8  H28  C24  H27  107.79  3.000
 UV8  H28  C24  H26  107.45  3.000
 UV8  H27  C24  H26  107.81  3.000
 UV8  H28  C24  C22  112.02  3.000
 UV8  H27  C24  C22  110.39  3.000
 UV8  H26  C24  C22  111.20  3.000
 UV8  C27  C25  BR   118.08  3.000
 UV8  BR   C25  C07  119.78  3.000
 UV8  C27  C25  C07  122.13  3.000
 UV8  H29  C27  C25  120.52  3.000
 UV8  H29  C27  C04  119.71  3.000
 UV8  C25  C27  C04  119.78  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
 UV8  CONST_01  C07  C06  C05  C04    0.00   0.0  0
 UV8  CONST_02  C07  C25  C27  C04    0.00   0.0  0
 UV8  CONST_03  C25  C27  C04  C05    0.00   0.0  0
 UV8  CONST_04  C25  C07  C06  C05    0.00   0.0  0
 UV8  CONST_05  C27  C04  C05  C06    0.00   0.0  0
 UV8  CONST_06  C27  C25  C07  C06    0.00   0.0  0
 UV8  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 UV8  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 UV8  CONST_09  C15  C16  C11  C12    0.00   0.0  0
 UV8  CONST_10  C15  C14  C13  C12    0.00   0.0  0
 UV8  CONST_11  C16  C11  C12  C13    0.00   0.0  0
 UV8  CONST_12  C16  C15  C14  C13    0.00   0.0  0
 UV8  CONST_13  C06  C05  C04  C02  180.00   0.0  0
 UV8  CONST_14  C25  C27  C04  C02  180.00   0.0  0
 UV8  CONST_15  BR   C25  C27  C04  180.00   0.0  0
 UV8  CONST_16  C08  C07  C06  C05  180.00   0.0  0
 UV8  CONST_17  BR   C25  C07  C06  180.00   0.0  0
 UV8  CONST_18  C27  C25  C07  C08  180.00   0.0  0
 UV8  CONST_19  C13  C12  C11  C09  180.00   0.0  0
 UV8  CONST_20  C15  C16  C11  C09  180.00   0.0  0
 UV8  CONST_21  H3   C06  C05  C04  180.00   0.0  0
 UV8  CONST_22  H29  C27  C04  C05  180.00   0.0  0
 UV8  CONST_23  H2   C05  C06  C07  180.00   0.0  0
 UV8  CONST_24  H11  C13  C12  C11  180.00   0.0  0
 UV8  CONST_25  H12  C16  C11  C12  180.00   0.0  0
 UV8  CONST_26  H10  C12  C13  C14  180.00   0.0  0
 UV8  CONST_27  H1   O01  C02  C04  180.00   0.0  0
 UV8  Var_01    C21  C22  C14  C13  167.51  30.0  1
 UV8  Var_02    C20  C17  C15  C14  -14.85  30.0  1
 UV8  Var_03    C20  C21  C22  C14   44.12  30.0  1
 UV8  Var_04    C21  C20  C17  C15   46.08  30.0  1
 UV8  Var_05    C22  C21  C20  C17  -63.68  30.0  1
 UV8  Var_06    C11  C09  C08  C07  179.70   0.0  2
 UV8  Var_07    C05  C04  C02  O01    1.03  30.0  2
 UV8  Var_08    C09  C08  C07  C06  -49.81  30.0  2
 UV8  Var_09    C12  C11  C09  C08   31.36  30.0  2
 UV8  Var_10    H26  C24  C22  C14   57.75  30.0  3
 UV8  Var_11    H23  C23  C22  C14   56.64  30.0  3
 UV8  Var_12    H16  C19  C17  C15   57.30  30.0  3
 UV8  Var_13    H13  C18  C17  C15   58.94  30.0  3
 UV8  Var_14    H7   C10  C09  C11  -79.80  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
 UV8  plan-1  C02  0.020
 UV8  plan-1  C04  0.020
 UV8  plan-1  C05  0.020
 UV8  plan-1  C06  0.020
 UV8  plan-1  C07  0.020
 UV8  plan-1  C08  0.020
 UV8  plan-1  C25  0.020
 UV8  plan-1  BR   0.020
 UV8  plan-1  C27  0.020
 UV8  plan-1  H2   0.020
 UV8  plan-1  H3   0.020
 UV8  plan-1  H29  0.020
 UV8  plan-2  C09  0.020
 UV8  plan-2  C11  0.020
 UV8  plan-2  C12  0.020
 UV8  plan-2  C13  0.020
 UV8  plan-2  C14  0.020
 UV8  plan-2  C15  0.020
 UV8  plan-2  C16  0.020
 UV8  plan-2  C17  0.020
 UV8  plan-2  C22  0.020
 UV8  plan-2  H10  0.020
 UV8  plan-2  H11  0.020
 UV8  plan-2  H12  0.020
 UV8  plan-3  O01  0.020
 UV8  plan-3  C02  0.020
 UV8  plan-3  O03  0.020
 UV8  plan-3  C04  0.020
 UV8  plan-3  H1   0.020
 UV8  plan-4  C07  0.020
 UV8  plan-4  C08  0.020
 UV8  plan-4  C09  0.020
 UV8  plan-4  C10  0.020
 UV8  plan-4  C11  0.020
 UV8  plan-4  H4   0.020

