# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 21:26:24 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1ccc(cc1)c2ccc(O)c(c2)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
 2UV  2UV  '4-hydroxy-4'-propylbiphenyl-3-carboxylic acid'  ligand  34  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2UV
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
 2UV  C1   C  CR16   0  -0.304   1.6360   1.3369  -0.5486
 2UV  C2   C  CR16   0  -0.304   1.2710  -0.9385   0.0790
 2UV  C3   C  CR16   0  -0.304  -1.1652   1.8336   0.4458
 2UV  C4   C  CR16   0  -0.295   2.9922   1.0802  -0.6817
 2UV  C5   C  CR16   0  -0.297   2.6271  -1.1915  -0.0593
 2UV  C6   C  CR16   0  -0.342  -2.5150   2.0922   0.5828
 2UV  C7   C  CR16   0  -0.357  -1.6490  -0.3608  -0.3550
 2UV  C8   C  CR6    0   0.079   0.7453   0.3320  -0.1645
 2UV  C9   C  CR6    0   0.081  -0.6988   0.6008  -0.0250
 2UV  C10  C  CR6    0  -0.260  -3.0133  -0.1313  -0.2296
 2UV  C11  C  CR6    0   0.121   3.5144  -0.1887  -0.4423
 2UV  C12  C  CR6    0   0.347  -3.4590   1.1161   0.2484
 2UV  C13  C  C      0   0.491  -4.0132  -1.1935  -0.6092
 2UV  C14  C  CH3    0  -0.666   7.2169  -0.4465   0.6657
 2UV  C15  C  CH2    0  -0.499   4.9890  -0.4551  -0.5437
 2UV  C16  C  CH2    0  -0.416   5.7225  -0.1797   0.7708
 2UV  O17  O  OC    -1  -0.550  -3.6118  -2.2770  -1.0408
 2UV  O18  O  OH1    0  -0.656  -4.7560   1.3740   0.3828
 2UV  O19  O  O      0  -0.631  -5.2344  -0.8765  -0.4475
 2UV  H1   H  HCR6   0   0.246   1.2653   2.3304  -0.7707
 2UV  H2   H  HCR6   0   0.246   0.6161  -1.7414   0.3955
 2UV  H3   H  HCR6   0   0.249  -0.4573   2.6037   0.7288
 2UV  H4   H  HCR6   0   0.243   3.6537   1.8822  -0.9896
 2UV  H5   H  HCR6   0   0.243   3.0028  -2.1884   0.1426
 2UV  H6   H  HCR6   0   0.253  -2.8514   3.0507   0.9586
 2UV  H7   H  HCR6   0   0.244  -1.3309  -1.3200  -0.7446
 2UV  H8   H  HCH3   0   0.230   7.7261  -0.2387   1.6072
 2UV  H9   H  HCH3   0   0.219   7.4135  -1.4873   0.4030
 2UV  H10  H  HCH3   0   0.219   7.6739   0.1786  -0.1037
 2UV  H11  H  HCH2   0   0.235   5.1577  -1.4957  -0.8358
 2UV  H12  H  HCH2   0   0.234   5.4260   0.1640  -1.3326
 2UV  H13  H  HCH2   0   0.222   5.2879  -0.7979   1.5614
 2UV  H14  H  HCH2   0   0.222   5.5505   0.8591   1.0665
 2UV  H16  H  HOH1   0   0.460  -5.2017   0.5035   0.0677

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
 2UV  O18  C12  single    1.329  0.020  1.329
 2UV  O19  C13  deloc     1.272  0.020  1.272
 2UV  C12  C6   aromatic  1.398  0.020  1.398
 2UV  C12  C10  aromatic  1.408  0.020  1.408
 2UV  C6   C3   aromatic  1.381  0.020  1.381
 2UV  C13  C10  single    1.507  0.020  1.507
 2UV  C13  O17  deloc     1.233  0.020  1.233
 2UV  C10  C7   aromatic  1.389  0.020  1.389
 2UV  C3   C9   aromatic  1.400  0.020  1.400
 2UV  C7   C9   aromatic  1.392  0.020  1.392
 2UV  C9   C8   single    1.476  0.020  1.476
 2UV  C1   C8   aromatic  1.397  0.020  1.397
 2UV  C1   C4   aromatic  1.387  0.020  1.387
 2UV  C8   C2   aromatic  1.396  0.020  1.396
 2UV  C4   C11  aromatic  1.393  0.020  1.393
 2UV  C16  C14  single    1.522  0.020  1.522
 2UV  C16  C15  single    1.530  0.020  1.530
 2UV  C2   C5   aromatic  1.386  0.020  1.386
 2UV  C11  C5   aromatic  1.393  0.020  1.393
 2UV  C11  C15  single    1.502  0.020  1.502
 2UV  C1   H1   single    0.930  0.020  1.080
 2UV  C2   H2   single    0.930  0.020  1.080
 2UV  C3   H3   single    0.930  0.020  1.080
 2UV  C4   H4   single    0.930  0.020  1.080
 2UV  C5   H5   single    0.930  0.020  1.080
 2UV  C6   H6   single    0.930  0.020  1.080
 2UV  C7   H7   single    0.930  0.020  1.080
 2UV  C14  H8   single    0.970  0.020  1.090
 2UV  C14  H9   single    0.970  0.020  1.090
 2UV  C14  H10  single    0.970  0.020  1.090
 2UV  C15  H11  single    0.970  0.020  1.090
 2UV  C15  H12  single    0.970  0.020  1.090
 2UV  C16  H13  single    0.970  0.020  1.090
 2UV  C16  H14  single    0.970  0.020  1.090
 2UV  O18  H16  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
 2UV  H1   C1   C8   119.87  3.000
 2UV  H1   C1   C4   118.99  3.000
 2UV  C8   C1   C4   121.13  3.000
 2UV  H2   C2   C8   119.85  3.000
 2UV  H2   C2   C5   119.02  3.000
 2UV  C8   C2   C5   121.13  3.000
 2UV  H3   C3   C9   119.74  3.000
 2UV  H3   C3   C6   118.65  3.000
 2UV  C9   C3   C6   121.60  3.000
 2UV  H4   C4   C11  119.60  3.000
 2UV  H4   C4   C1   119.15  3.000
 2UV  C11  C4   C1   121.25  3.000
 2UV  H5   C5   C11  119.50  3.000
 2UV  H5   C5   C2   119.22  3.000
 2UV  C11  C5   C2   121.27  3.000
 2UV  H6   C6   C12  119.40  3.000
 2UV  H6   C6   C3   120.24  3.000
 2UV  C12  C6   C3   120.35  3.000
 2UV  H7   C7   C10  117.86  3.000
 2UV  H7   C7   C9   119.78  3.000
 2UV  C10  C7   C9   122.35  3.000
 2UV  C9   C8   C2   121.18  3.000
 2UV  C2   C8   C1   117.55  3.000
 2UV  C9   C8   C1   121.28  3.000
 2UV  C8   C9   C7   121.34  3.000
 2UV  C8   C9   C3   121.22  3.000
 2UV  C7   C9   C3   117.44  3.000
 2UV  C13  C10  C12  119.98  3.000
 2UV  C13  C10  C7   120.82  3.000
 2UV  C12  C10  C7   119.20  3.000
 2UV  C15  C11  C5   121.09  3.000
 2UV  C15  C11  C4   121.20  3.000
 2UV  C5   C11  C4   117.67  3.000
 2UV  O18  C12  C10  120.99  3.000
 2UV  C10  C12  C6   119.06  3.000
 2UV  O18  C12  C6   119.94  3.000
 2UV  O19  C13  O17  125.16  3.000
 2UV  O17  C13  C10  119.43  3.000
 2UV  O19  C13  C10  115.42  3.000
 2UV  H10  C14  H9   107.52  3.000
 2UV  H10  C14  H8   107.70  3.000
 2UV  H9   C14  H8   107.78  3.000
 2UV  H10  C14  C16  111.07  3.000
 2UV  H9   C14  C16  111.15  3.000
 2UV  H8   C14  C16  111.45  3.000
 2UV  H12  C15  H11  106.51  3.000
 2UV  H12  C15  C16  109.04  3.000
 2UV  H11  C15  C16  109.07  3.000
 2UV  H12  C15  C11  109.91  3.000
 2UV  H11  C15  C11  109.76  3.000
 2UV  C16  C15  C11  112.38  3.000
 2UV  H14  C16  H13  106.19  3.000
 2UV  H14  C16  C15  109.14  3.000
 2UV  H13  C16  C15  109.20  3.000
 2UV  H14  C16  C14  109.86  3.000
 2UV  H13  C16  C14  109.94  3.000
 2UV  C15  C16  C14  112.33  3.000
 2UV  H16  O18  C12  103.17  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
 2UV  CONST_03  C5   C2   C8   C1      0.00   0.0  0
 2UV  CONST_04  C5   C11  C4   C1      0.00   0.0  0
 2UV  CONST_07  C4   C1   C8   C2      0.00   0.0  0
 2UV  CONST_08  C4   C11  C5   C2      0.00   0.0  0
 2UV  CONST_09  C10  C12  C6   C3      0.00   0.0  0
 2UV  CONST_10  C10  C7   C9   C3      0.00   0.0  0
 2UV  CONST_11  C9   C8   C1   C4    180.00   0.0  0
 2UV  CONST_12  C9   C8   C2   C5    180.00   0.0  0
 2UV  CONST_13  C7   C10  C12  C6      0.00   0.0  0
 2UV  CONST_14  C7   C9   C3   C6      0.00   0.0  0
 2UV  CONST_15  C8   C9   C3   C6    180.00   0.0  0
 2UV  CONST_16  C10  C7   C9   C8    180.00   0.0  0
 2UV  CONST_17  C11  C4   C1   C8      0.00   0.0  0
 2UV  CONST_18  C11  C5   C2   C8      0.00   0.0  0
 2UV  CONST_19  C12  C6   C3   C9      0.00   0.0  0
 2UV  CONST_20  C12  C10  C7   C9      0.00   0.0  0
 2UV  CONST_21  C15  C11  C4   C1    180.00   0.0  0
 2UV  CONST_22  C15  C11  C5   C2    180.00   0.0  0
 2UV  CONST_23  O18  C12  C6   C3    180.00   0.0  0
 2UV  CONST_24  C13  C10  C12  C6    180.00   0.0  0
 2UV  CONST_25  O18  C12  C10  C7    180.00   0.0  0
 2UV  CONST_26  C13  C10  C7   C9    180.00   0.0  0
 2UV  CONST_27  H2   C2   C8   C1    180.00   0.0  0
 2UV  CONST_28  H1   C1   C8   C2    180.00   0.0  0
 2UV  CONST_29  H7   C7   C9   C3    180.00   0.0  0
 2UV  CONST_30  H5   C5   C11  C4    180.00   0.0  0
 2UV  CONST_31  H4   C4   C11  C5    180.00   0.0  0
 2UV  CONST_32  H3   C3   C9   C7    180.00   0.0  0
 2UV  CONST_33  H6   C6   C3   C9    180.00   0.0  0
 2UV  Var_01    C16  C15  C11  C4     87.55  30.0  2
 2UV  Var_02    O19  C13  C10  C7    179.69  30.0  3
 2UV  Var_03    C14  C16  C15  C11  -179.85  30.0  1
 2UV  Var_04    H8   C14  C16  C15   179.58  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
 2UV  plan-1  C1   0.020
 2UV  plan-1  C2   0.020
 2UV  plan-1  C4   0.020
 2UV  plan-1  C5   0.020
 2UV  plan-1  C8   0.020
 2UV  plan-1  C9   0.020
 2UV  plan-1  C11  0.020
 2UV  plan-1  C15  0.020
 2UV  plan-1  H1   0.020
 2UV  plan-1  H2   0.020
 2UV  plan-1  H4   0.020
 2UV  plan-1  H5   0.020
 2UV  plan-2  C3   0.020
 2UV  plan-2  C6   0.020
 2UV  plan-2  C7   0.020
 2UV  plan-2  C8   0.020
 2UV  plan-2  C9   0.020
 2UV  plan-2  C10  0.020
 2UV  plan-2  C12  0.020
 2UV  plan-2  C13  0.020
 2UV  plan-2  O18  0.020
 2UV  plan-2  H3   0.020
 2UV  plan-2  H6   0.020
 2UV  plan-2  H7   0.020
 2UV  plan-3  C10  0.020
 2UV  plan-3  C13  0.020
 2UV  plan-3  O17  0.020
 2UV  plan-3  O19  0.020

