# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 02:39:06 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-(3-methoxyphenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2cccc(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
 XEV  XEV  '3-(3-methoxyphenyl)benzoic acid'  ligand  29  17  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XEV
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
 XEV  C    C  C     0   0.535   3.9149  -0.6480  -0.6505
 XEV  O    O  OH1   0  -0.593   5.0840  -0.0248  -0.6261
 XEV  C1   C  CR6   0  -0.061   2.7899   0.2090  -0.1977
 XEV  C10  C  CH3   0  -0.437  -5.6338   0.3083  -0.6075
 XEV  C11  C  CR16  0  -0.392  -3.5081  -1.3067   0.2715
 XEV  C12  C  CR16  0  -0.227  -2.4049  -2.0486   0.6783
 XEV  C13  C  CR16  0  -0.332  -1.1307  -1.5106   0.6613
 XEV  C2   C  CR16  0  -0.325   1.5124  -0.3432  -0.1882
 XEV  C3   C  CR6   0   0.103   0.4107   0.4037   0.2181
 XEV  C4   C  CR16  0  -0.296   0.6150   1.7250   0.6185
 XEV  C5   C  CR16  0  -0.226   1.8855   2.2797   0.6138
 XEV  C6   C  CR16  0  -0.273   2.9776   1.5290   0.2078
 XEV  C7   C  CR6   0   0.103  -0.9406  -0.1942   0.2318
 XEV  C8   C  CR16  0  -0.408  -2.0390   0.5512  -0.1779
 XEV  C9   C  CR6   0   0.406  -3.3227   0.0038  -0.1616
 XEV  O1   O  O     0  -0.437   3.7852  -1.7956  -1.0042
 XEV  O2   O  O2    0  -0.472  -4.3125   0.8113  -0.5863
 XEV  H11  H  HOH1  0   0.488   5.7845  -0.6268  -0.9182
 XEV  H7   H  HCH3  0   0.260  -6.2619   1.1081  -0.9918
 XEV  H5   H  HCH3  0   0.229  -5.7302  -0.5608  -1.2636
 XEV  H6   H  HCH3  0   0.229  -5.9853   0.0363   0.3912
 XEV  H8   H  HCR6  0   0.281  -4.4889  -1.7607   0.3022
 XEV  H9   H  HCR6  0   0.262  -2.5549  -3.0642   1.0212
 XEV  H10  H  HCR6  0   0.253  -0.2904  -2.1008   1.0039
 XEV  H    H  HCR6  0   0.265   1.3735  -1.3648  -0.5178
 XEV  H1   H  HCR6  0   0.265  -0.2233   2.3209   0.9577
 XEV  H2   H  HCR6  0   0.269   2.0274   3.3023   0.9365
 XEV  H3   H  HCR6  0   0.270   3.9614   1.9763   0.2147
 XEV  H4   H  HCR6  0   0.261  -1.9101   1.5665  -0.5345

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
 XEV  C10  O2   single    1.414  0.020  1.414
 XEV  C11  C12  aromatic  1.390  0.020  1.390
 XEV  C11  C9   aromatic  1.393  0.020  1.393
 XEV  C12  C13  aromatic  1.383  0.020  1.383
 XEV  O2   C9   single    1.346  0.020  1.346
 XEV  C9   C8   aromatic  1.396  0.020  1.396
 XEV  C13  C7   aromatic  1.398  0.020  1.398
 XEV  O1   C    double    1.208  0.020  1.208
 XEV  C8   C7   aromatic  1.389  0.020  1.389
 XEV  C7   C3   single    1.478  0.020  1.478
 XEV  C2   C3   aromatic  1.392  0.020  1.392
 XEV  C2   C1   aromatic  1.392  0.020  1.392
 XEV  C    C1   single    1.485  0.020  1.485
 XEV  C    O    single    1.325  0.020  1.325
 XEV  C3   C4   aromatic  1.396  0.020  1.396
 XEV  C1   C6   aromatic  1.394  0.020  1.394
 XEV  C4   C5   aromatic  1.386  0.020  1.386
 XEV  C6   C5   aromatic  1.386  0.020  1.386
 XEV  O    H11  single    0.850  0.020  0.980
 XEV  C10  H7   single    0.970  0.020  1.090
 XEV  C10  H5   single    0.970  0.020  1.090
 XEV  C10  H6   single    0.970  0.020  1.090
 XEV  C11  H8   single    0.930  0.020  1.080
 XEV  C12  H9   single    0.930  0.020  1.080
 XEV  C13  H10  single    0.930  0.020  1.080
 XEV  C2   H    single    0.930  0.020  1.080
 XEV  C4   H1   single    0.930  0.020  1.080
 XEV  C5   H2   single    0.930  0.020  1.080
 XEV  C6   H3   single    0.930  0.020  1.080
 XEV  C8   H4   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
 XEV  O1   C    C1   123.80  3.000
 XEV  C1   C    O    113.04  3.000
 XEV  O1   C    O    123.16  3.000
 XEV  H11  O    C    109.89  3.000
 XEV  C6   C1   C2   119.83  3.000
 XEV  C6   C1   C    122.23  3.000
 XEV  C2   C1   C    117.94  3.000
 XEV  H6   C10  H5   108.80  3.000
 XEV  H6   C10  H7   108.67  3.000
 XEV  H5   C10  H7   108.78  3.000
 XEV  H6   C10  O2   112.04  3.000
 XEV  H5   C10  O2   111.98  3.000
 XEV  H7   C10  O2   106.46  3.000
 XEV  H8   C11  C9   121.65  3.000
 XEV  H8   C11  C12  119.17  3.000
 XEV  C9   C11  C12  119.18  3.000
 XEV  H9   C12  C13  119.77  3.000
 XEV  H9   C12  C11  118.91  3.000
 XEV  C13  C12  C11  121.31  3.000
 XEV  H10  C13  C7   120.34  3.000
 XEV  H10  C13  C12  119.94  3.000
 XEV  C7   C13  C12  119.70  3.000
 XEV  H    C2   C3   119.60  3.000
 XEV  H    C2   C1   119.35  3.000
 XEV  C3   C2   C1   121.05  3.000
 XEV  C7   C3   C4   120.95  3.000
 XEV  C4   C3   C2   118.42  3.000
 XEV  C7   C3   C2   120.63  3.000
 XEV  H1   C4   C5   119.36  3.000
 XEV  H1   C4   C3   119.84  3.000
 XEV  C5   C4   C3   120.79  3.000
 XEV  H2   C5   C6   119.74  3.000
 XEV  H2   C5   C4   119.83  3.000
 XEV  C6   C5   C4   120.42  3.000
 XEV  H3   C6   C5   119.42  3.000
 XEV  H3   C6   C1   121.10  3.000
 XEV  C5   C6   C1   119.48  3.000
 XEV  C8   C7   C3   120.21  3.000
 XEV  C3   C7   C13  120.55  3.000
 XEV  C8   C7   C13  119.24  3.000
 XEV  H4   C8   C9   118.73  3.000
 XEV  H4   C8   C7   120.38  3.000
 XEV  C9   C8   C7   120.88  3.000
 XEV  O2   C9   C8   115.93  3.000
 XEV  C8   C9   C11  119.68  3.000
 XEV  O2   C9   C11  124.38  3.000
 XEV  C9   O2   C10  118.58  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
 XEV  CONST_01  C7   C3   C2   C1    180.00   0.0  0
 XEV  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 XEV  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 XEV  CONST_04  C7   C13  C12  C11     0.00   0.0  0
 XEV  CONST_05  C7   C8   C9   C11     0.00   0.0  0
 XEV  CONST_06  C8   C9   C11  C12     0.00   0.0  0
 XEV  CONST_07  C8   C7   C13  C12     0.00   0.0  0
 XEV  CONST_08  C3   C7   C13  C12   180.00   0.0  0
 XEV  CONST_09  C9   C11  C12  C13     0.00   0.0  0
 XEV  CONST_10  C9   C8   C7   C13     0.00   0.0  0
 XEV  CONST_14  C5   C4   C3   C2      0.00   0.0  0
 XEV  CONST_15  C5   C6   C1   C2      0.00   0.0  0
 XEV  CONST_16  C9   C8   C7   C3    180.00   0.0  0
 XEV  CONST_17  C6   C1   C2   C3      0.00   0.0  0
 XEV  CONST_18  C6   C5   C4   C3      0.00   0.0  0
 XEV  CONST_20  C7   C3   C4   C5    180.00   0.0  0
 XEV  CONST_21  C3   C2   C1   C     180.00   0.0  0
 XEV  CONST_22  C5   C6   C1   C     180.00   0.0  0
 XEV  CONST_23  O2   C9   C11  C12   180.00   0.0  0
 XEV  CONST_24  O2   C9   C8   C7    180.00   0.0  0
 XEV  CONST_25  H2   C5   C6   C1    180.00   0.0  0
 XEV  CONST_26  H10  C13  C12  C11   180.00   0.0  0
 XEV  CONST_27  H4   C8   C9   C11   180.00   0.0  0
 XEV  CONST_28  H8   C11  C12  C13   180.00   0.0  0
 XEV  CONST_29  H1   C4   C3   C2    180.00   0.0  0
 XEV  CONST_30  H3   C6   C1   C2    180.00   0.0  0
 XEV  CONST_31  H    C2   C3   C4    180.00   0.0  0
 XEV  CONST_32  H9   C12  C13  C7    180.00   0.0  0
 XEV  CONST_33  H11  O    C    C1    180.00   0.0  0
 XEV  Var_01    C2   C1   C    O     179.74  30.0  2
 XEV  Var_02    C11  C9   O2   C10    -0.38  30.0  2
 XEV  Var_03    H7   C10  O2   C9   -179.20  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
 XEV  plan-1  C11  0.020
 XEV  plan-1  C12  0.020
 XEV  plan-1  C13  0.020
 XEV  plan-1  C3   0.020
 XEV  plan-1  C7   0.020
 XEV  plan-1  C8   0.020
 XEV  plan-1  C9   0.020
 XEV  plan-1  O2   0.020
 XEV  plan-1  H8   0.020
 XEV  plan-1  H9   0.020
 XEV  plan-1  H10  0.020
 XEV  plan-1  H4   0.020
 XEV  plan-2  C    0.020
 XEV  plan-2  C1   0.020
 XEV  plan-2  C2   0.020
 XEV  plan-2  C3   0.020
 XEV  plan-2  C4   0.020
 XEV  plan-2  C5   0.020
 XEV  plan-2  C6   0.020
 XEV  plan-2  C7   0.020
 XEV  plan-2  H    0.020
 XEV  plan-2  H1   0.020
 XEV  plan-2  H2   0.020
 XEV  plan-2  H3   0.020
 XEV  plan-3  C    0.020
 XEV  plan-3  O    0.020
 XEV  plan-3  C1   0.020
 XEV  plan-3  O1   0.020
 XEV  plan-3  H11  0.020

