# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:25:29 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: hydroxy(diphenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(O)(c1ccccc1)c2ccccc2
#
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
 0UT  0UT  'hydroxy(diphenyl)acetic acid'  ligand  28  17  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0UT
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
 0UT  O01  O  O      0  -0.395  -0.3424  -2.7819   1.2038
 0UT  C02  C  C      0   0.442  -0.0057  -1.9455   0.3551
 0UT  O03  O  OC    -1  -0.705   0.3054  -2.1419  -0.8328
 0UT  C04  C  CT     0  -0.094   0.0059  -0.4454   0.8087
 0UT  O05  O  OH1    0  -0.684   0.0338  -0.4254   2.2181
 0UT  C07  C  CR6    0   0.155   1.2740   0.2364   0.3091
 0UT  H2   H  HOH1   0   0.451   0.1370   0.4909   2.4990
 0UT  C1   C  CR16   0  -0.261  -1.5024   0.3057  -1.0992
 0UT  C2   C  CR16   0  -0.246  -2.6804   0.8564  -1.5789
 0UT  C3   C  CR16   0  -0.278  -3.6675   1.2850  -0.6985
 0UT  C4   C  CR16   0  -0.264  -3.4609   1.1507   0.6650
 0UT  C5   C  CR16   0  -0.312  -2.2777   0.5996   1.1453
 0UT  C06  C  CR6    0   0.143  -1.2768   0.1779   0.2743
 0UT  H11  H  HCR6   0   0.243  -4.5863   1.7156  -1.0747
 0UT  H12  H  HCR6   0   0.245  -4.2222   1.4723   1.3646
 0UT  H13  H  HCR6   0   0.245  -2.1464   0.4960   2.2136
 0UT  C6   C  CR16   0  -0.382   2.4983  -0.3734   0.6002
 0UT  C7   C  CR16   0  -0.242   3.6958   0.2311   0.2621
 0UT  C8   C  CR16   0  -0.311   3.6989   1.4711  -0.3710
 0UT  C9   C  CR16   0  -0.073   2.5005   2.0886  -0.6564
 0UT  C10  C  CR16   0  -0.361   1.2954   1.4805  -0.3097
 0UT  H3   H  HCR6   0   0.194   2.5150  -1.3324   1.1047
 0UT  H4   H  HCR6   0   0.265   4.6324  -0.2617   0.4901
 0UT  H5   H  HCR6   0   0.231   4.6363   1.9435  -0.6358
 0UT  H6   H  HCR6   0   0.242   2.4882   3.0560  -1.1431
 0UT  H7   H  HCR6   0   0.237   0.3688   1.9938  -0.5290
 0UT  H9   H  HCR6   0   0.269  -0.7476  -0.0282  -1.7978
 0UT  H10  H  HCR6   0   0.244  -2.8309   0.9518  -2.6469

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
 0UT  C07  C04  single    1.524  0.020  1.524
 0UT  C04  O05  single    1.410  0.020  1.410
 0UT  C04  C06  single    1.523  0.020  1.523
 0UT  C04  C02  single    1.567  0.020  1.567
 0UT  O01  C02  deloc     1.238  0.020  1.238
 0UT  C02  O03  deloc     1.244  0.020  1.244
 0UT  O05  H2   single    0.850  0.020  0.980
 0UT  C06  C1   aromatic  1.398  0.020  1.398
 0UT  C1   C2   aromatic  1.386  0.020  1.386
 0UT  C2   C3   aromatic  1.390  0.020  1.390
 0UT  C3   C4   aromatic  1.386  0.020  1.386
 0UT  C4   C5   aromatic  1.391  0.020  1.391
 0UT  C5   C06  aromatic  1.392  0.020  1.392
 0UT  C1   H9   single    0.930  0.020  1.080
 0UT  C2   H10  single    0.930  0.020  1.080
 0UT  C3   H11  single    0.930  0.020  1.080
 0UT  C4   H12  single    0.930  0.020  1.080
 0UT  C5   H13  single    0.930  0.020  1.080
 0UT  C07  C6   aromatic  1.398  0.020  1.398
 0UT  C6   C7   aromatic  1.383  0.020  1.383
 0UT  C7   C8   aromatic  1.392  0.020  1.392
 0UT  C8   C9   aromatic  1.378  0.020  1.378
 0UT  C9   C10  aromatic  1.394  0.020  1.394
 0UT  C10  C07  aromatic  1.390  0.020  1.390
 0UT  C6   H3   single    0.930  0.020  1.080
 0UT  C7   H4   single    0.930  0.020  1.080
 0UT  C8   H5   single    0.930  0.020  1.080
 0UT  C9   H6   single    0.930  0.020  1.080
 0UT  C10  H7   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
 0UT  C04  C02  O03  115.20  3.000
 0UT  O03  C02  O01  128.03  3.000
 0UT  C04  C02  O01  116.76  3.000
 0UT  C06  C04  C07  113.75  3.000
 0UT  C06  C04  O05  111.20  3.000
 0UT  C07  C04  O05  107.76  3.000
 0UT  C06  C04  C02  106.49  3.000
 0UT  O05  C04  C02  107.64  3.000
 0UT  C07  C04  C02  109.85  3.000
 0UT  H2   O05  C04  107.87  3.000
 0UT  C10  C07  C6   118.01  3.000
 0UT  C10  C07  C04  124.01  3.000
 0UT  C6   C07  C04  117.72  3.000
 0UT  H9   C1   C06  119.60  3.000
 0UT  H9   C1   C2   119.50  3.000
 0UT  C06  C1   C2   120.90  3.000
 0UT  H10  C2   C3   119.92  3.000
 0UT  H10  C2   C1   119.64  3.000
 0UT  C3   C2   C1   120.44  3.000
 0UT  H11  C3   C4   120.48  3.000
 0UT  H11  C3   C2   120.35  3.000
 0UT  C4   C3   C2   119.17  3.000
 0UT  H12  C4   C5   119.52  3.000
 0UT  H12  C4   C3   120.14  3.000
 0UT  C5   C4   C3   120.34  3.000
 0UT  H13  C5   C06  120.11  3.000
 0UT  H13  C5   C4   118.85  3.000
 0UT  C06  C5   C4   121.04  3.000
 0UT  C5   C06  C1   118.10  3.000
 0UT  C5   C06  C04  120.66  3.000
 0UT  C1   C06  C04  121.21  3.000
 0UT  H3   C6   C7   119.15  3.000
 0UT  H3   C6   C07  119.75  3.000
 0UT  C7   C6   C07  121.09  3.000
 0UT  H4   C7   C8   119.95  3.000
 0UT  H4   C7   C6   119.90  3.000
 0UT  C8   C7   C6   120.15  3.000
 0UT  H5   C8   C9   120.45  3.000
 0UT  H5   C8   C7   120.12  3.000
 0UT  C9   C8   C7   119.43  3.000
 0UT  H6   C9   C10  119.45  3.000
 0UT  H6   C9   C8   120.22  3.000
 0UT  C10  C9   C8   120.32  3.000
 0UT  H7   C10  C9   118.89  3.000
 0UT  H7   C10  C07  120.12  3.000
 0UT  C9   C10  C07  120.98  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
 0UT  CONST_01  C8   C7   C6   C07     0.00   0.0  0
 0UT  CONST_02  C8   C9   C10  C07     0.00   0.0  0
 0UT  CONST_03  C4   C5   C06  C1      0.00   0.0  0
 0UT  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 0UT  CONST_05  C5   C06  C1   C2      0.00   0.0  0
 0UT  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 0UT  CONST_07  C06  C1   C2   C3      0.00   0.0  0
 0UT  CONST_08  C06  C5   C4   C3      0.00   0.0  0
 0UT  CONST_09  C9   C10  C07  C6      0.00   0.0  0
 0UT  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 0UT  CONST_11  C10  C07  C6   C7      0.00   0.0  0
 0UT  CONST_12  C10  C9   C8   C7      0.00   0.0  0
 0UT  CONST_13  C7   C6   C07  C04   180.00   0.0  0
 0UT  CONST_14  C9   C10  C07  C04   180.00   0.0  0
 0UT  CONST_15  C2   C1   C06  C04   180.00   0.0  0
 0UT  CONST_16  C4   C5   C06  C04   180.00   0.0  0
 0UT  CONST_17  H4   C7   C6   C07   180.00   0.0  0
 0UT  CONST_18  H6   C9   C10  C07   180.00   0.0  0
 0UT  CONST_19  H13  C5   C06  C1    180.00   0.0  0
 0UT  CONST_20  H11  C3   C2   C1    180.00   0.0  0
 0UT  CONST_21  H12  C4   C3   C2    180.00   0.0  0
 0UT  CONST_22  H9   C1   C2   C3    180.00   0.0  0
 0UT  CONST_23  H10  C2   C3   C4    180.00   0.0  0
 0UT  CONST_24  H7   C10  C07  C6    180.00   0.0  0
 0UT  CONST_25  H5   C8   C7   C6    180.00   0.0  0
 0UT  CONST_26  H3   C6   C7   C8    180.00   0.0  0
 0UT  Var_01    C1   C06  C04  C07    56.03  30.0  2
 0UT  Var_02    C6   C07  C04  C06  -171.60  30.0  2
 0UT  Var_03    C07  C04  C02  O01   135.62  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
 0UT  plan-1  C04  0.020
 0UT  plan-1  C07  0.020
 0UT  plan-1  C6   0.020
 0UT  plan-1  C7   0.020
 0UT  plan-1  C8   0.020
 0UT  plan-1  C9   0.020
 0UT  plan-1  C10  0.020
 0UT  plan-1  H3   0.020
 0UT  plan-1  H4   0.020
 0UT  plan-1  H5   0.020
 0UT  plan-1  H6   0.020
 0UT  plan-1  H7   0.020
 0UT  plan-2  C04  0.020
 0UT  plan-2  C1   0.020
 0UT  plan-2  C2   0.020
 0UT  plan-2  C3   0.020
 0UT  plan-2  C4   0.020
 0UT  plan-2  C5   0.020
 0UT  plan-2  C06  0.020
 0UT  plan-2  H11  0.020
 0UT  plan-2  H12  0.020
 0UT  plan-2  H13  0.020
 0UT  plan-2  H9   0.020
 0UT  plan-2  H10  0.020
 0UT  plan-3  O01  0.020
 0UT  plan-3  C02  0.020
 0UT  plan-3  O03  0.020
 0UT  plan-3  C04  0.020

