# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:36:36 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  35  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  -0.297   1.5905   1.2805  -0.6544
 2UV  C2   C  CR16  0  -0.299   1.2926  -0.9269   0.2131
 2UV  C3   C  CR16  0  -0.288  -1.2082   1.7971   0.3571
 2UV  C4   C  CR16  0  -0.299   2.9509   1.0430  -0.7836
 2UV  C5   C  CR16  0  -0.295   2.6518  -1.1599   0.0793
 2UV  C6   C  CR16  0  -0.373  -2.5625   2.0220   0.4833
 2UV  C7   C  CR16  0  -0.325  -1.6375  -0.4594  -0.2657
 2UV  C8   C  CR6   0   0.076   0.7349   0.2991  -0.1536
 2UV  C9   C  CR6   0   0.092  -0.7137   0.5459  -0.0206
 2UV  C10  C  CR6   0  -0.168  -3.0162  -0.2618  -0.1497
 2UV  C11  C  CR6   0   0.125   3.5073  -0.1811  -0.4219
 2UV  C12  C  CR6   0   0.360  -3.4868   1.0056   0.2344
 2UV  C13  C  C     0   0.543  -3.9507  -1.3709  -0.4491
 2UV  C14  C  CH3   0  -0.666   7.2107  -0.3840   0.6921
 2UV  C15  C  CH2   0  -0.499   4.9854  -0.4286  -0.5190
 2UV  C16  C  CH2   0  -0.417   5.7145  -0.1254   0.7918
 2UV  O17  O  OH1   0  -0.600  -3.3212  -2.5317  -0.6185
 2UV  O18  O  OH1   0  -0.598  -4.7982   1.2228   0.3699
 2UV  O19  O  O     0  -0.435  -5.1501  -1.2702  -0.5394
 2UV  H1   H  HCR6  0   0.250   1.1908   2.2361  -0.9719
 2UV  H2   H  HCR6  0   0.250   0.6630  -1.7067   0.6247
 2UV  H3   H  HCR6  0   0.268  -0.5240   2.6075   0.5753
 2UV  H4   H  HCR6  0   0.246   3.5863   1.8227  -1.1878
 2UV  H5   H  HCR6  0   0.247   3.0550  -2.1210   0.3773
 2UV  H6   H  HCR6  0   0.281  -2.9158   2.9991   0.7924
 2UV  H7   H  HCR6  0   0.269  -1.2761  -1.4271  -0.5842
 2UV  H8   H  HCH3  0   0.230   7.7175  -0.1586   1.6309
 2UV  H9   H  HCH3  0   0.220   7.4139  -1.4276   0.4459
 2UV  H10  H  HCH3  0   0.219   7.6647   0.2318  -0.0864
 2UV  H11  H  HCH2  0   0.236   5.1672  -1.4717  -0.7947
 2UV  H12  H  HCH2  0   0.236   5.4143   0.1833  -1.3175
 2UV  H13  H  HCH2  0   0.222   5.2844  -0.7339   1.5924
 2UV  H14  H  HCH2  0   0.223   5.5348   0.9167   1.0703
 2UV  H15  H  HOH1  0   0.485  -3.9687  -3.2196  -0.8315
 2UV  H16  H  HOH1  0   0.480  -4.9522   2.1298   0.6603

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    1.336  0.020  1.336
 2UV  O19  C13  double    1.207  0.020  1.207
 2UV  C12  C6   aromatic  1.396  0.020  1.396
 2UV  C12  C10  aromatic  1.405  0.020  1.405
 2UV  C6   C3   aromatic  1.379  0.020  1.379
 2UV  C13  C10  single    1.481  0.020  1.481
 2UV  C13  O17  single    1.331  0.020  1.331
 2UV  C10  C7   aromatic  1.398  0.020  1.398
 2UV  C3   C9   aromatic  1.397  0.020  1.397
 2UV  C7   C9   aromatic  1.387  0.020  1.387
 2UV  C9   C8   single    1.475  0.020  1.475
 2UV  C1   C8   aromatic  1.395  0.020  1.395
 2UV  C1   C4   aromatic  1.387  0.020  1.387
 2UV  C8   C2   aromatic  1.396  0.020  1.396
 2UV  C4   C11  aromatic  1.392  0.020  1.392
 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  O17  H15  single    0.850  0.020  0.980
 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   119.97  3.000
 2UV  H1   C1   C4   119.05  3.000
 2UV  C8   C1   C4   120.97  3.000
 2UV  H2   C2   C8   119.99  3.000
 2UV  H2   C2   C5   119.06  3.000
 2UV  C8   C2   C5   120.95  3.000
 2UV  H3   C3   C9   120.07  3.000
 2UV  H3   C3   C6   118.69  3.000
 2UV  C9   C3   C6   121.23  3.000
 2UV  H4   C4   C11  119.66  3.000
 2UV  H4   C4   C1   119.12  3.000
 2UV  C11  C4   C1   121.22  3.000
 2UV  H5   C5   C11  119.56  3.000
 2UV  H5   C5   C2   119.17  3.000
 2UV  C11  C5   C2   121.26  3.000
 2UV  H6   C6   C12  119.43  3.000
 2UV  H6   C6   C3   119.56  3.000
 2UV  C12  C6   C3   121.01  3.000
 2UV  H7   C7   C10  118.74  3.000
 2UV  H7   C7   C9   118.57  3.000
 2UV  C10  C7   C9   122.67  3.000
 2UV  C9   C8   C2   121.03  3.000
 2UV  C2   C8   C1   117.85  3.000
 2UV  C9   C8   C1   121.12  3.000
 2UV  C8   C9   C7   121.11  3.000
 2UV  C8   C9   C3   121.44  3.000
 2UV  C7   C9   C3   117.45  3.000
 2UV  C13  C10  C12  121.29  3.000
 2UV  C13  C10  C7   119.99  3.000
 2UV  C12  C10  C7   118.71  3.000
 2UV  C15  C11  C5   120.78  3.000
 2UV  C15  C11  C4   121.43  3.000
 2UV  C5   C11  C4   117.75  3.000
 2UV  O18  C12  C10  120.20  3.000
 2UV  C10  C12  C6   118.92  3.000
 2UV  O18  C12  C6   120.88  3.000
 2UV  O19  C13  O17  122.22  3.000
 2UV  O17  C13  C10  112.36  3.000
 2UV  O19  C13  C10  125.43  3.000
 2UV  H10  C14  H9   107.53  3.000
 2UV  H10  C14  H8   107.71  3.000
 2UV  H9   C14  H8   107.79  3.000
 2UV  H10  C14  C16  111.09  3.000
 2UV  H9   C14  C16  111.12  3.000
 2UV  H8   C14  C16  111.44  3.000
 2UV  H12  C15  H11  106.52  3.000
 2UV  H12  C15  C16  109.13  3.000
 2UV  H11  C15  C16  109.00  3.000
 2UV  H12  C15  C11  109.94  3.000
 2UV  H11  C15  C11  109.70  3.000
 2UV  C16  C15  C11  112.39  3.000
 2UV  H14  C16  H13  106.21  3.000
 2UV  H14  C16  C15  109.19  3.000
 2UV  H13  C16  C15  109.23  3.000
 2UV  H14  C16  C14  109.89  3.000
 2UV  H13  C16  C14  109.88  3.000
 2UV  C15  C16  C14  112.25  3.000
 2UV  H15  O17  C13  109.34  3.000
 2UV  H16  O18  C12  109.88  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  CONST_34  H15  O17  C13  C10   180.00   0.0  0
 2UV  Var_01    C16  C15  C11  C4     92.92  30.0  2
 2UV  Var_02    O19  C13  C10  C7   -170.51  30.0  2
 2UV  Var_03    C14  C16  C15  C11   179.71  30.0  1
 2UV  Var_04    H8   C14  C16  C15   179.68  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
 2UV  plan-3  H15  0.020

