# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:12:53 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: (2~{R})-2-(4-phenylphenoxy)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Oc1ccc(cc1)c2ccccc2)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
 TE8  TE8  "(2~{R})-2-(4-phenylphenoxy)propanoic acid"  ligand  31  18  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TE8
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
 TE8  C10  C  CR6    0   0.062   2.8168  -4.6324  4.9089
 TE8  C13  C  CR6    0   0.098   1.3520  -4.6994  5.0737
 TE8  C15  C  CR16   0  -0.237  -0.7760  -5.7455  4.5704
 TE8  C17  C  CR16   0  -0.238  -0.7020  -3.8602  6.0490
 TE8  C01  C  CH3    0  -0.676   8.0247  -5.2968  6.4221
 TE8  C02  C  CH1    0  -0.137   7.9220  -4.2368  5.3340
 TE8  C03  C  C      0   0.387   7.8214  -2.7714  5.8382
 TE8  C07  C  CR6    0   0.398   5.6303  -4.5354  4.6070
 TE8  C08  C  CR16   0  -0.348   4.8003  -4.8999  3.5421
 TE8  C09  C  CR16   0  -0.295   3.4276  -4.9445  3.6919
 TE8  C11  C  CR16   0  -0.305   3.6534  -4.2626  5.9606
 TE8  C12  C  CR16   0  -0.347   5.0328  -4.2073  5.8253
 TE8  C14  C  CR16   0  -0.317   0.6012  -5.6790  4.4181
 TE8  C16  C  CR16   0  -0.270  -1.4351  -4.8375  5.3886
 TE8  C18  C  CR16   0  -0.317   0.6745  -3.7907  5.8908
 TE8  O04  O  O      0  -0.587   7.1890  -1.9757  5.1253
 TE8  O05  O  OC    -1  -0.595   8.4447  -2.5319  6.8888
 TE8  O06  O  O2     0  -0.481   6.9442  -4.5587  4.3469
 TE8  H1   H  HCR6   0   0.253  -1.3343  -6.5168  4.0553
 TE8  H2   H  HCR6   0   0.253  -1.2041  -3.1412  6.6838
 TE8  H3   H  HCH3   0   0.235   8.9325  -5.1343  6.9988
 TE8  H4   H  HCH3   0   0.225   7.1897  -5.2884  7.1208
 TE8  H5   H  HCH3   0   0.225   8.0879  -6.2934  5.9829
 TE8  H6   H  HCH1   0   0.247   8.8552  -4.2833  4.7611
 TE8  H7   H  HCR6   0   0.253   5.2457  -5.1427  2.5851
 TE8  H8   H  HCR6   0   0.247   2.8227  -5.2132  2.8343
 TE8  H9   H  HCR6   0   0.249   3.2290  -4.0272  6.9291
 TE8  H10  H  HCR6   0   0.269   5.6146  -3.9172  6.6876
 TE8  H11  H  HCR6   0   0.248   1.0989  -6.4120  3.7951
 TE8  H12  H  HCR6   0   0.253  -2.5092  -4.8907  5.5101
 TE8  H13  H  HCR6   0   0.248   1.2249  -3.0057  6.3947

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
 TE8  C08  C09  aromatic  1.382  0.020  1.382
 TE8  C08  C07  aromatic  1.398  0.020  1.398
 TE8  C09  C10  aromatic  1.397  0.020  1.397
 TE8  C14  C15  aromatic  1.387  0.020  1.387
 TE8  C14  C13  aromatic  1.397  0.020  1.397
 TE8  C15  C16  aromatic  1.389  0.020  1.389
 TE8  O06  C07  single    1.340  0.020  1.340
 TE8  O06  C02  single    1.426  0.020  1.426
 TE8  C07  C12  aromatic  1.396  0.020  1.396
 TE8  C10  C13  single    1.476  0.020  1.476
 TE8  C10  C11  aromatic  1.394  0.020  1.394
 TE8  C13  C18  aromatic  1.397  0.020  1.397
 TE8  O04  C03  deloc     1.241  0.020  1.241
 TE8  C16  C17  aromatic  1.389  0.020  1.389
 TE8  C02  C03  single    1.553  0.020  1.553
 TE8  C02  C01  single    1.523  0.020  1.523
 TE8  C03  O05  deloc     1.245  0.020  1.245
 TE8  C18  C17  aromatic  1.387  0.020  1.387
 TE8  C12  C11  aromatic  1.387  0.020  1.387
 TE8  C15  H1   single    0.930  0.020  1.080
 TE8  C17  H2   single    0.930  0.020  1.080
 TE8  C01  H3   single    0.970  0.020  1.090
 TE8  C01  H4   single    0.970  0.020  1.090
 TE8  C01  H5   single    0.970  0.020  1.090
 TE8  C02  H6   single    0.970  0.020  1.090
 TE8  C08  H7   single    0.930  0.020  1.080
 TE8  C09  H8   single    0.930  0.020  1.080
 TE8  C11  H9   single    0.930  0.020  1.080
 TE8  C12  H10  single    0.930  0.020  1.080
 TE8  C14  H11  single    0.930  0.020  1.080
 TE8  C16  H12  single    0.930  0.020  1.080
 TE8  C18  H13  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
 TE8  C11  C10  C09  117.01  3.000
 TE8  C11  C10  C13  121.58  3.000
 TE8  C09  C10  C13  121.41  3.000
 TE8  C18  C13  C14  118.02  3.000
 TE8  C18  C13  C10  121.13  3.000
 TE8  C14  C13  C10  120.85  3.000
 TE8  H1   C15  C16  120.10  3.000
 TE8  H1   C15  C14  119.60  3.000
 TE8  C16  C15  C14  120.30  3.000
 TE8  H2   C17  C18  119.59  3.000
 TE8  H2   C17  C16  120.09  3.000
 TE8  C18  C17  C16  120.32  3.000
 TE8  H5   C01  H4   108.05  3.000
 TE8  H5   C01  H3   107.55  3.000
 TE8  H4   C01  H3   107.38  3.000
 TE8  H5   C01  C02  110.63  3.000
 TE8  H4   C01  C02  113.67  3.000
 TE8  H3   C01  C02  109.34  3.000
 TE8  H6   C02  O06  102.26  3.000
 TE8  H6   C02  C03  105.36  3.000
 TE8  O06  C02  C03  113.16  3.000
 TE8  H6   C02  C01  106.65  3.000
 TE8  C03  C02  C01  115.42  3.000
 TE8  O06  C02  C01  112.56  3.000
 TE8  O05  C03  O04  128.06  3.000
 TE8  O05  C03  C02  115.03  3.000
 TE8  O04  C03  C02  116.83  3.000
 TE8  O06  C07  C12  126.39  3.000
 TE8  C12  C07  C08  118.15  3.000
 TE8  O06  C07  C08  115.45  3.000
 TE8  H7   C08  C09  119.81  3.000
 TE8  H7   C08  C07  119.15  3.000
 TE8  C09  C08  C07  121.03  3.000
 TE8  H8   C09  C08  118.49  3.000
 TE8  H8   C09  C10  120.06  3.000
 TE8  C08  C09  C10  121.44  3.000
 TE8  H9   C11  C12  117.91  3.000
 TE8  H9   C11  C10  119.81  3.000
 TE8  C12  C11  C10  122.27  3.000
 TE8  H10  C12  C11  117.94  3.000
 TE8  H10  C12  C07  121.97  3.000
 TE8  C11  C12  C07  120.09  3.000
 TE8  H11  C14  C15  119.14  3.000
 TE8  H11  C14  C13  119.83  3.000
 TE8  C15  C14  C13  121.03  3.000
 TE8  H12  C16  C17  120.34  3.000
 TE8  H12  C16  C15  120.34  3.000
 TE8  C17  C16  C15  119.33  3.000
 TE8  H13  C18  C17  119.18  3.000
 TE8  H13  C18  C13  119.80  3.000
 TE8  C17  C18  C13  121.01  3.000
 TE8  C07  O06  C02  122.29  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
 TE8  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 TE8  CONST_02  C15  C14  C13  C10   180.00   0.0  0
 TE8  CONST_03  C17  C18  C13  C10   180.00   0.0  0
 TE8  CONST_04  C07  C12  C11  C10     0.00   0.0  0
 TE8  CONST_05  C16  C15  C14  C13     0.00   0.0  0
 TE8  CONST_06  C08  C09  C10  C13   180.00   0.0  0
 TE8  CONST_07  C12  C11  C10  C13   180.00   0.0  0
 TE8  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 TE8  CONST_09  C18  C13  C14  C15     0.00   0.0  0
 TE8  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 TE8  CONST_11  C14  C15  C16  C17     0.00   0.0  0
 TE8  CONST_12  C14  C13  C18  C17     0.00   0.0  0
 TE8  CONST_13  C11  C10  C09  C08     0.00   0.0  0
 TE8  CONST_14  C11  C12  C07  C08     0.00   0.0  0
 TE8  CONST_15  C12  C07  C08  C09     0.00   0.0  0
 TE8  CONST_18  C12  C11  C10  C09     0.00   0.0  0
 TE8  CONST_21  O06  C07  C08  C09   180.00   0.0  0
 TE8  CONST_22  O06  C07  C12  C11   180.00   0.0  0
 TE8  CONST_23  H7   C08  C09  C10   180.00   0.0  0
 TE8  CONST_24  H11  C14  C13  C10     0.00   0.0  0
 TE8  CONST_25  H13  C18  C13  C10     0.00   0.0  0
 TE8  CONST_26  H10  C12  C11  C10   180.00   0.0  0
 TE8  CONST_27  H1   C15  C14  C13   180.00   0.0  0
 TE8  CONST_28  H8   C09  C10  C13     0.00   0.0  0
 TE8  CONST_29  H9   C11  C10  C13     0.00   0.0  0
 TE8  CONST_30  H2   C17  C18  C13   180.00   0.0  0
 TE8  CONST_31  H2   C17  C16  C15   180.00   0.0  0
 TE8  CONST_32  H1   C15  C16  C17   180.00   0.0  0
 TE8  CONST_33  H8   C09  C08  C07   180.00   0.0  0
 TE8  CONST_34  H9   C11  C12  C07   180.00   0.0  0
 TE8  CONST_35  H10  C12  C07  C08   180.00   0.0  0
 TE8  CONST_36  H9   C11  C10  C09   180.00   0.0  0
 TE8  CONST_37  H8   C09  C10  C11   180.00   0.0  0
 TE8  CONST_38  H7   C08  C07  C12   180.00   0.0  0
 TE8  CONST_39  H12  C16  C15  C14   180.00   0.0  0
 TE8  CONST_40  H13  C18  C13  C14   180.00   0.0  0
 TE8  CONST_41  H11  C14  C15  C16   180.00   0.0  0
 TE8  CONST_42  H13  C18  C17  C16   180.00   0.0  0
 TE8  CONST_43  H11  C14  C13  C18   180.00   0.0  0
 TE8  CONST_44  H12  C16  C17  C18   180.00   0.0  0
 TE8  Var_01    C08  C07  O06  C02  -178.86  30.0  2
 TE8  Var_02    C12  C07  O06  C02     0.07  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TE8  chir_01  C02  O06  C03  C01  negativ

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
 TE8  plan-1  C10  0.020
 TE8  plan-1  C13  0.020
 TE8  plan-1  C07  0.020
 TE8  plan-1  C08  0.020
 TE8  plan-1  C09  0.020
 TE8  plan-1  C11  0.020
 TE8  plan-1  C12  0.020
 TE8  plan-1  O06  0.020
 TE8  plan-1  H7   0.020
 TE8  plan-1  H8   0.020
 TE8  plan-1  H9   0.020
 TE8  plan-1  H10  0.020
 TE8  plan-2  C10  0.020
 TE8  plan-2  C13  0.020
 TE8  plan-2  C15  0.020
 TE8  plan-2  C17  0.020
 TE8  plan-2  C14  0.020
 TE8  plan-2  C16  0.020
 TE8  plan-2  C18  0.020
 TE8  plan-2  H1   0.020
 TE8  plan-2  H2   0.020
 TE8  plan-2  H11  0.020
 TE8  plan-2  H12  0.020
 TE8  plan-2  H13  0.020
 TE8  plan-3  C02  0.020
 TE8  plan-3  C03  0.020
 TE8  plan-3  O04  0.020
 TE8  plan-3  O05  0.020

