# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 18:00:28 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: 3'-methoxy[1,1'-biphenyl]-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2ccc(cc2)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
 VLG  VLG  "3'-methoxy[1,1'-biphenyl]-4-carboxylic acid"  ligand  28  17  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VLG
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
 VLG  C01  C  CH3    0  -0.437  2.1041   0.2821  23.6335
 VLG  C03  C  CR6    0   0.404  2.6450  -0.8444  21.6143
 VLG  C04  C  CR16   0  -0.351  2.7456  -2.0590  20.9321
 VLG  C05  C  CR16   0  -0.223  3.1275  -2.0660  19.6034
 VLG  C06  C  CR16   0  -0.341  3.4129  -0.8817  18.9353
 VLG  C07  C  CR6    0   0.115  3.3194   0.3336  19.6080
 VLG  C08  C  CR16   0  -0.453  2.9334   0.3444  20.9518
 VLG  C09  C  CR6    0   0.072  3.6240   1.6036  18.9180
 VLG  C10  C  CR16   0  -0.297  3.2299   1.8140  17.5956
 VLG  C11  C  CR16   0  -0.276  3.5152   3.0063  16.9489
 VLG  C12  C  CR6    0  -0.108  4.2108   4.0274  17.5919
 VLG  C13  C  CR16   0  -0.276  4.6063   3.8151  18.9103
 VLG  C14  C  CR16   0  -0.298  4.3162   2.6286  19.5653
 VLG  C15  C  C      0   0.393  4.5314   5.3365  16.8753
 VLG  O02  O  O2     0  -0.469  2.2563  -0.9166  22.9016
 VLG  O16  O  O      0  -0.587  4.0898   5.4569  15.7166
 VLG  O17  O  OC    -1  -0.586  5.2059   6.1662  17.5150
 VLG  H1   H  HCH3   0   0.259  1.7747  -0.0034  24.6295
 VLG  H2   H  HCH3   0   0.227  3.0451   0.8322  23.7189
 VLG  H3   H  HCH3   0   0.227  1.3520   0.9397  23.1899
 VLG  H4   H  HCR6   0   0.259  2.5214  -2.9838  21.4487
 VLG  H5   H  HCR6   0   0.255  3.2098  -3.0099  19.0799
 VLG  H6   H  HCR6   0   0.248  3.7288  -0.9098  17.9005
 VLG  H7   H  HCR6   0   0.275  2.8410   1.2952  21.4601
 VLG  H8   H  HCR6   0   0.244  2.6736   1.0457  17.0719
 VLG  H9   H  HCR6   0   0.240  3.1879   3.1496  15.9275
 VLG  H10  H  HCR6   0   0.240  5.1553   4.5883  19.4313
 VLG  H11  H  HCR6   0   0.244  4.6537   2.4890  20.5855

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
 VLG  O16  C15  deloc     1.246  0.020  1.246
 VLG  C15  O17  deloc     1.246  0.020  1.246
 VLG  C15  C12  single    1.526  0.020  1.526
 VLG  C11  C12  aromatic  1.393  0.020  1.393
 VLG  C11  C10  aromatic  1.386  0.020  1.386
 VLG  C12  C13  aromatic  1.393  0.020  1.393
 VLG  C10  C09  aromatic  1.396  0.020  1.396
 VLG  C13  C14  aromatic  1.386  0.020  1.386
 VLG  C09  C14  aromatic  1.396  0.020  1.396
 VLG  C09  C07  single    1.477  0.020  1.477
 VLG  C06  C07  aromatic  1.392  0.020  1.392
 VLG  C06  C05  aromatic  1.389  0.020  1.389
 VLG  C07  C08  aromatic  1.398  0.020  1.398
 VLG  C05  C04  aromatic  1.382  0.020  1.382
 VLG  C08  C03  aromatic  1.391  0.020  1.391
 VLG  C04  C03  aromatic  1.397  0.020  1.397
 VLG  C03  O02  single    1.347  0.020  1.347
 VLG  O02  C01  single    1.413  0.020  1.413
 VLG  C01  H1   single    0.970  0.020  1.090
 VLG  C01  H2   single    0.970  0.020  1.090
 VLG  C01  H3   single    0.970  0.020  1.090
 VLG  C04  H4   single    0.930  0.020  1.080
 VLG  C05  H5   single    0.930  0.020  1.080
 VLG  C06  H6   single    0.930  0.020  1.080
 VLG  C08  H7   single    0.930  0.020  1.080
 VLG  C10  H8   single    0.930  0.020  1.080
 VLG  C11  H9   single    0.930  0.020  1.080
 VLG  C13  H10  single    0.930  0.020  1.080
 VLG  C14  H11  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
 VLG  H3   C01  H2   108.73  3.000
 VLG  H3   C01  H1   108.74  3.000
 VLG  H2   C01  H1   108.74  3.000
 VLG  H3   C01  O02  111.98  3.000
 VLG  H2   C01  O02  112.00  3.000
 VLG  H1   C01  O02  106.53  3.000
 VLG  O02  C03  C08  124.12  3.000
 VLG  O02  C03  C04  116.17  3.000
 VLG  C08  C03  C04  119.71  3.000
 VLG  H4   C04  C05  120.76  3.000
 VLG  H4   C04  C03  119.65  3.000
 VLG  C05  C04  C03  119.59  3.000
 VLG  H5   C05  C06  119.68  3.000
 VLG  H5   C05  C04  119.36  3.000
 VLG  C06  C05  C04  120.97  3.000
 VLG  H6   C06  C07  120.28  3.000
 VLG  H6   C06  C05  119.84  3.000
 VLG  C07  C06  C05  119.87  3.000
 VLG  C09  C07  C08  119.95  3.000
 VLG  C08  C07  C06  119.32  3.000
 VLG  C09  C07  C06  120.73  3.000
 VLG  H7   C08  C07  118.80  3.000
 VLG  H7   C08  C03  120.63  3.000
 VLG  C07  C08  C03  120.55  3.000
 VLG  C14  C09  C10  117.95  3.000
 VLG  C14  C09  C07  121.13  3.000
 VLG  C10  C09  C07  120.92  3.000
 VLG  H8   C10  C11  119.35  3.000
 VLG  H8   C10  C09  119.74  3.000
 VLG  C11  C10  C09  120.90  3.000
 VLG  H9   C11  C12  119.33  3.000
 VLG  H9   C11  C10  119.47  3.000
 VLG  C12  C11  C10  121.20  3.000
 VLG  C15  C12  C13  121.03  3.000
 VLG  C13  C12  C11  117.85  3.000
 VLG  C15  C12  C11  121.12  3.000
 VLG  H10  C13  C14  119.37  3.000
 VLG  H10  C13  C12  119.40  3.000
 VLG  C14  C13  C12  121.22  3.000
 VLG  H11  C14  C13  119.34  3.000
 VLG  H11  C14  C09  119.77  3.000
 VLG  C13  C14  C09  120.88  3.000
 VLG  O17  C15  O16  127.23  3.000
 VLG  O17  C15  C12  116.34  3.000
 VLG  O16  C15  C12  116.42  3.000
 VLG  C03  O02  C01  118.74  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
 VLG  CONST_01  C09  C07  C08  C03   180.00   0.0  0
 VLG  CONST_02  C06  C07  C08  C03     0.00   0.0  0
 VLG  CONST_03  C06  C05  C04  C03     0.00   0.0  0
 VLG  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 VLG  CONST_05  C07  C08  C03  C04     0.00   0.0  0
 VLG  CONST_06  C09  C07  C06  C05   180.00   0.0  0
 VLG  CONST_07  C08  C07  C06  C05     0.00   0.0  0
 VLG  CONST_08  C08  C03  C04  C05     0.00   0.0  0
 VLG  CONST_11  C11  C10  C09  C07   180.00   0.0  0
 VLG  CONST_12  C13  C14  C09  C07   180.00   0.0  0
 VLG  CONST_15  C12  C11  C10  C09     0.00   0.0  0
 VLG  CONST_16  C12  C13  C14  C09     0.00   0.0  0
 VLG  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 VLG  CONST_18  C13  C14  C09  C10     0.00   0.0  0
 VLG  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 VLG  CONST_20  C14  C09  C10  C11     0.00   0.0  0
 VLG  CONST_21  O02  C03  C04  C05   180.00   0.0  0
 VLG  CONST_22  O02  C03  C08  C07   180.00   0.0  0
 VLG  CONST_23  C15  C12  C11  C10   180.00   0.0  0
 VLG  CONST_24  C15  C12  C13  C14   180.00   0.0  0
 VLG  CONST_25  H5   C05  C04  C03   180.00   0.0  0
 VLG  CONST_26  H6   C06  C05  C04   180.00   0.0  0
 VLG  CONST_27  H7   C08  C03  C04   180.00   0.0  0
 VLG  CONST_28  H7   C08  C07  C06   180.00   0.0  0
 VLG  CONST_29  H4   C04  C05  C06   180.00   0.0  0
 VLG  CONST_30  H8   C10  C09  C07     0.00   0.0  0
 VLG  CONST_31  H11  C14  C09  C07     0.00   0.0  0
 VLG  CONST_32  H5   C05  C06  C07   180.00   0.0  0
 VLG  CONST_33  H6   C06  C07  C08   180.00   0.0  0
 VLG  CONST_34  H4   C04  C03  C08   180.00   0.0  0
 VLG  CONST_35  H9   C11  C10  C09   180.00   0.0  0
 VLG  CONST_36  H10  C13  C14  C09   180.00   0.0  0
 VLG  CONST_37  H6   C06  C07  C09     0.00   0.0  0
 VLG  CONST_38  H7   C08  C07  C09     0.00   0.0  0
 VLG  CONST_39  H11  C14  C09  C10   180.00   0.0  0
 VLG  CONST_40  H10  C13  C12  C11   180.00   0.0  0
 VLG  CONST_41  H8   C10  C11  C12   180.00   0.0  0
 VLG  CONST_42  H11  C14  C13  C12   180.00   0.0  0
 VLG  CONST_43  H9   C11  C12  C13   180.00   0.0  0
 VLG  CONST_44  H8   C10  C09  C14   180.00   0.0  0
 VLG  Var_01    C08  C03  O02  C01     1.16  30.0  2
 VLG  Var_02    C04  C03  O02  C01  -178.43  30.0  2
 VLG  Var_03    O16  C15  C12  C11     2.94  30.0  3
 VLG  Var_04    O17  C15  C12  C11  -177.08  30.0  3
 VLG  Var_05    O16  C15  C12  C13  -177.15  30.0  3
 VLG  Var_06    O17  C15  C12  C13     2.84  30.0  3
 VLG  Var_07    H1   C01  O02  C03   179.17  30.0  3
 VLG  Var_08    H2   C01  O02  C03   -62.06  30.0  3
 VLG  Var_09    H3   C01  O02  C03    60.40  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
 VLG  plan-1  C03  0.020
 VLG  plan-1  C04  0.020
 VLG  plan-1  C05  0.020
 VLG  plan-1  C06  0.020
 VLG  plan-1  C07  0.020
 VLG  plan-1  C08  0.020
 VLG  plan-1  C09  0.020
 VLG  plan-1  O02  0.020
 VLG  plan-1  H4   0.020
 VLG  plan-1  H5   0.020
 VLG  plan-1  H6   0.020
 VLG  plan-1  H7   0.020
 VLG  plan-2  C07  0.020
 VLG  plan-2  C09  0.020
 VLG  plan-2  C10  0.020
 VLG  plan-2  C11  0.020
 VLG  plan-2  C12  0.020
 VLG  plan-2  C13  0.020
 VLG  plan-2  C14  0.020
 VLG  plan-2  C15  0.020
 VLG  plan-2  H8   0.020
 VLG  plan-2  H9   0.020
 VLG  plan-2  H10  0.020
 VLG  plan-2  H11  0.020
 VLG  plan-3  C12  0.020
 VLG  plan-3  C15  0.020
 VLG  plan-3  O16  0.020
 VLG  plan-3  O17  0.020

