# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:29:18 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-(4-methoxy-3-phenyl-phenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC(O)=O)cc1c2ccccc2
#
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
 5UH  5UH  '2-(4-methoxy-3-phenyl-phenyl)ethanoic acid'  ligand  32  18  .  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_5UH
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
 5UH  C1   C  CR6   0   0.342   0.4760  -1.6106  -0.1583
 5UH  C2   C  CR16  0  -0.372  -0.7396  -2.2685  -0.3232
 5UH  C3   C  CR16  0  -0.291  -1.9016  -1.5444  -0.5530
 5UH  O1   O  O     0  -0.435  -3.5068   0.6297   1.5283
 5UH  O2   O  OH1   0  -0.594  -4.9756   1.6426   0.1902
 5UH  C11  C  CR16  0  -0.243   3.7554   1.1269   1.2096
 5UH  C12  C  CR16  0  -0.267   4.1385   2.0318   0.2271
 5UH  C13  C  CR16  0  -0.242   3.3461   2.1937  -0.9005
 5UH  C14  C  CR16  0  -0.301   2.1803   1.4530  -1.0442
 5UH  C6   C  C     0   0.556  -3.8667   0.9490   0.4246
 5UH  C4   C  CR6   0   0.140  -1.8828  -0.1602  -0.6273
 5UH  C7   C  CR16  0  -0.329  -0.6613   0.4838  -0.4619
 5UH  C8   C  CR6   0  -0.032   0.5200  -0.2080  -0.2227
 5UH  O    O  O2    0  -0.462   1.6469  -2.2425   0.0398
 5UH  C    C  CH3   0  -0.438   1.6567  -3.6540   0.1080
 5UH  C9   C  CR6   0   0.092   1.7890   0.5382  -0.0669
 5UH  C10  C  CR16  0  -0.288   2.5932   0.3841   1.0633
 5UH  H1   H  HCR6  0   0.280  -0.8001  -3.3474  -0.2849
 5UH  H2   H  HCR6  0   0.256  -2.8331  -2.0831  -0.6819
 5UH  H3   H  HOH1  0   0.481  -5.4267   1.8368   1.0254
 5UH  H4   H  HCR6  0   0.255   4.3638   1.0012   2.0961
 5UH  H5   H  HCR6  0   0.256   5.0480   2.6073   0.3412
 5UH  H6   H  HCR6  0   0.256   3.6361   2.8928  -1.6743
 5UH  H7   H  HCR6  0   0.252   1.5714   1.5780  -1.9315
 5UH  H8   H  HCH2  0   0.303  -3.8291   0.0746  -1.5052
 5UH  H9   H  HCH2  0   0.302  -2.9274   1.5613  -1.3773
 5UH  H10  H  HCR6  0   0.251  -0.6222   1.5666  -0.5098
 5UH  H11  H  HCH3  0   0.229   1.0433  -4.0293   0.9312
 5UH  H12  H  HCH3  0   0.228   1.3151  -4.1125  -0.8239
 5UH  H13  H  HCH3  0   0.260   2.6896  -3.9453   0.2821
 5UH  H14  H  HCR6  0   0.248   2.3028  -0.3059   1.8450
 5UH  C5   C  CH2   0  -0.694  -3.1394   0.6228  -0.8570

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
 5UH  C12  C13  aromatic  1.388  0.020  1.388
 5UH  C12  C11  aromatic  1.390  0.020  1.390
 5UH  C13  C14  aromatic  1.389  0.020  1.389
 5UH  C11  C10  aromatic  1.387  0.020  1.387
 5UH  C14  C9   aromatic  1.395  0.020  1.395
 5UH  C10  C9   aromatic  1.396  0.020  1.396
 5UH  C9   C8   single    1.480  0.020  1.480
 5UH  C8   C7   aromatic  1.390  0.020  1.390
 5UH  C8   C1   aromatic  1.405  0.020  1.405
 5UH  O    C1   single    1.345  0.020  1.345
 5UH  O    C    single    1.413  0.020  1.413
 5UH  C7   C4   aromatic  1.391  0.020  1.391
 5UH  C1   C2   aromatic  1.392  0.020  1.392
 5UH  C4   C5   single    1.498  0.020  1.498
 5UH  C4   C3   aromatic  1.386  0.020  1.386
 5UH  C2   C3   aromatic  1.388  0.020  1.388
 5UH  O1   C6   double    1.204  0.020  1.204
 5UH  C5   C6   single    1.509  0.020  1.509
 5UH  C6   O2   single    1.329  0.020  1.329
 5UH  C2   H1   single    0.930  0.020  1.080
 5UH  C3   H2   single    0.930  0.020  1.080
 5UH  O2   H3   single    0.850  0.020  0.980
 5UH  C11  H4   single    0.930  0.020  1.080
 5UH  C12  H5   single    0.930  0.020  1.080
 5UH  C13  H6   single    0.930  0.020  1.080
 5UH  C14  H7   single    0.930  0.020  1.080
 5UH  C5   H8   single    0.970  0.020  1.090
 5UH  C5   H9   single    0.970  0.020  1.090
 5UH  C7   H10  single    0.930  0.020  1.080
 5UH  C    H11  single    0.970  0.020  1.090
 5UH  C    H12  single    0.970  0.020  1.090
 5UH  C    H13  single    0.970  0.020  1.090
 5UH  C10  H14  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
 5UH  O    C1   C8   116.64  3.000
 5UH  O    C1   C2   123.75  3.000
 5UH  C8   C1   C2   119.59  3.000
 5UH  H1   C2   C3   118.65  3.000
 5UH  H1   C2   C1   121.08  3.000
 5UH  C3   C2   C1   120.27  3.000
 5UH  H2   C3   C4   120.11  3.000
 5UH  H2   C3   C2   118.68  3.000
 5UH  C4   C3   C2   121.22  3.000
 5UH  H3   O2   C6   109.94  3.000
 5UH  H4   C11  C10  119.68  3.000
 5UH  H4   C11  C12  119.97  3.000
 5UH  C10  C11  C12  120.34  3.000
 5UH  H5   C12  C13  120.23  3.000
 5UH  H5   C12  C11  120.23  3.000
 5UH  C13  C12  C11  119.54  3.000
 5UH  H6   C13  C14  119.70  3.000
 5UH  H6   C13  C12  120.21  3.000
 5UH  C14  C13  C12  120.08  3.000
 5UH  H7   C14  C9   119.46  3.000
 5UH  H7   C14  C13  119.67  3.000
 5UH  C9   C14  C13  120.86  3.000
 5UH  C5   C6   O2   111.42  3.000
 5UH  O2   C6   O1   123.34  3.000
 5UH  C5   C6   O1   125.24  3.000
 5UH  C7   C4   C5   120.85  3.000
 5UH  C5   C4   C3   121.24  3.000
 5UH  C7   C4   C3   117.90  3.000
 5UH  H10  C7   C8   118.30  3.000
 5UH  H10  C7   C4   119.25  3.000
 5UH  C8   C7   C4   122.44  3.000
 5UH  C9   C8   C7   119.72  3.000
 5UH  C7   C8   C1   118.57  3.000
 5UH  C9   C8   C1   121.69  3.000
 5UH  C    O    C1   118.84  3.000
 5UH  H13  C    H12  108.72  3.000
 5UH  H13  C    H11  108.70  3.000
 5UH  H12  C    H11  108.82  3.000
 5UH  H13  C    O    106.38  3.000
 5UH  H12  C    O    112.06  3.000
 5UH  H11  C    O    112.05  3.000
 5UH  C10  C9   C8   121.56  3.000
 5UH  C8   C9   C14  119.83  3.000
 5UH  C10  C9   C14  118.57  3.000
 5UH  H14  C10  C9   120.04  3.000
 5UH  H14  C10  C11  119.34  3.000
 5UH  C9   C10  C11  120.60  3.000
 5UH  H9   C5   H8   105.68  3.000
 5UH  H9   C5   C4   111.03  3.000
 5UH  H8   C5   C4   110.96  3.000
 5UH  H9   C5   C6   108.17  3.000
 5UH  H8   C5   C6   107.92  3.000
 5UH  C4   C5   C6   112.77  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
 5UH  CONST_03  C4   C7   C8   C1     0.00   0.0  0
 5UH  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 5UH  CONST_05  C9   C8   C1   C2   180.00   0.0  0
 5UH  CONST_06  C7   C8   C1   C2     0.00   0.0  0
 5UH  CONST_07  C7   C4   C3   C2     0.00   0.0  0
 5UH  CONST_08  C8   C7   C4   C3     0.00   0.0  0
 5UH  CONST_09  C8   C1   C2   C3     0.00   0.0  0
 5UH  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 5UH  CONST_11  C14  C9   C10  C11    0.00   0.0  0
 5UH  CONST_12  C8   C9   C10  C11  180.00   0.0  0
 5UH  CONST_13  C9   C14  C13  C12    0.00   0.0  0
 5UH  CONST_14  C9   C10  C11  C12    0.00   0.0  0
 5UH  CONST_15  C10  C11  C12  C13    0.00   0.0  0
 5UH  CONST_16  C10  C9   C14  C13    0.00   0.0  0
 5UH  CONST_17  C8   C9   C14  C13  180.00   0.0  0
 5UH  CONST_19  C9   C8   C7   C4   180.00   0.0  0
 5UH  CONST_21  C5   C4   C3   C2   180.00   0.0  0
 5UH  CONST_22  O    C1   C2   C3   180.00   0.0  0
 5UH  CONST_23  C8   C7   C4   C5   180.00   0.0  0
 5UH  CONST_24  O    C1   C8   C7   180.00   0.0  0
 5UH  CONST_25  C9   C8   C1   O      0.00   0.0  0
 5UH  CONST_26  H10  C7   C8   C1   180.00   0.0  0
 5UH  CONST_27  H2   C3   C2   C1   180.00   0.0  0
 5UH  CONST_28  H6   C13  C12  C11  180.00   0.0  0
 5UH  CONST_29  H7   C14  C13  C12  180.00   0.0  0
 5UH  CONST_30  H14  C10  C11  C12  180.00   0.0  0
 5UH  CONST_31  H4   C11  C12  C13  180.00   0.0  0
 5UH  CONST_32  H5   C12  C13  C14  180.00   0.0  0
 5UH  CONST_33  H1   C2   C3   C4   180.00   0.0  0
 5UH  CONST_34  H3   O2   C6   O1     0.00   0.0  0
 5UH  Var_01    C6   C5   C4   C3    87.31  30.0  2
 5UH  Var_02    C4   C5   C6   O1    -0.09  30.0  2
 5UH  Var_03    H11  C    O    C1   -60.70  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
 5UH  plan-1  C11  0.020
 5UH  plan-1  C12  0.020
 5UH  plan-1  C13  0.020
 5UH  plan-1  C14  0.020
 5UH  plan-1  C8   0.020
 5UH  plan-1  C9   0.020
 5UH  plan-1  C10  0.020
 5UH  plan-1  H4   0.020
 5UH  plan-1  H5   0.020
 5UH  plan-1  H6   0.020
 5UH  plan-1  H7   0.020
 5UH  plan-1  H14  0.020
 5UH  plan-2  C1   0.020
 5UH  plan-2  C2   0.020
 5UH  plan-2  C3   0.020
 5UH  plan-2  C4   0.020
 5UH  plan-2  C7   0.020
 5UH  plan-2  C8   0.020
 5UH  plan-2  O    0.020
 5UH  plan-2  C9   0.020
 5UH  plan-2  H1   0.020
 5UH  plan-2  H2   0.020
 5UH  plan-2  H10  0.020
 5UH  plan-2  C5   0.020
 5UH  plan-3  O1   0.020
 5UH  plan-3  O2   0.020
 5UH  plan-3  C6   0.020
 5UH  plan-3  H3   0.020
 5UH  plan-3  C5   0.020

