# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:38:05 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
#
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
 7VG  7VG  '{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid'  ligand  32  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7VG
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
 7VG  C01  C   CR6   0  -0.097  -3.9782  -0.5604  -0.0084
 7VG  C02  C   CR16  0  -0.265  -3.4811   0.6966  -0.3499
 7VG  C03  C   CR6   0  -0.094  -2.1217   0.9567  -0.3112
 7VG  C04  C   CR6   0   0.191  -1.1873  -0.0145   0.0629
 7VG  O04  O   OH1   0  -0.633  -6.3451   0.1445  -0.4507
 7VG  C05  C   CR16  0  -0.310  -1.6996  -1.2698   0.4101
 7VG  C06  C   CR16  0  -0.299  -3.0546  -1.5379   0.3710
 7VG  C11  C   CR6   0   0.411   4.5733   0.9469   0.4122
 7VG  C12  C   CR16  0  -0.527   5.4149  -0.1350   0.1567
 7VG  C13  C   CR6   0   0.395   4.8606  -1.3698  -0.1587
 7VG  C14  C   CR16  0  -0.439   3.4788  -1.5248  -0.2209
 7VG  C07  C   C1    0  -0.298   0.2461   0.2665   0.1151
 7VG  C08  C   C1    0  -0.287   1.1979  -0.6621  -0.0420
 7VG  C09  C   CR6   0   0.192   2.6422  -0.4396   0.0358
 7VG  C10  C   CR16  0  -0.460   3.1942   0.8024   0.3560
 7VG  O02  O   OH1   0  -0.633   5.0595   2.1632   0.7240
 7VG  O03  O   OH1   0  -0.633  -5.9256  -2.0971   0.3388
 7VG  CL1  CL  CL    0  -0.132  -1.5861   2.5436  -0.7774
 7VG  B01  B   B     0   0.516  -5.5208  -0.8566  -0.0429
 7VG  H1   H   HCR6  0   0.273  -4.1550   1.4881  -0.6518
 7VG  H2   H   HOH1  0   0.486  -7.2854  -0.0598  -0.4593
 7VG  H3   H   HCR6  0   0.259  -1.0164  -2.0423   0.7394
 7VG  H4   H   HCR6  0   0.259  -3.3948  -2.5247   0.6569
 7VG  H5   H   HCR6  0   0.284   6.4924  -0.0139   0.2071
 7VG  H6   H   HCR6  0   0.260   3.0593  -2.4914  -0.4724
 7VG  H7   H   H     0   0.261   0.5286   1.2984   0.2871
 7VG  H8   H   H     0   0.256   0.9054  -1.6833  -0.2658
 7VG  H9   H   HCR6  0   0.258   2.5678   1.6602   0.5646
 7VG  H10  H   HOH1  0   0.476   6.5561  -2.2331  -0.3425
 7VG  H11  H   HOH1  0   0.476   6.0230   2.1531   0.7268
 7VG  H12  H   HOH1  0   0.486  -6.8734  -2.2604   0.3090
 7VG  O01  O   OH1   0  -0.632   5.6200  -2.4515  -0.4125

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
 7VG  O01  C13  single    1.346  0.020  1.346
 7VG  C12  C13  aromatic  1.390  0.020  1.390
 7VG  C12  C11  aromatic  1.394  0.020  1.394
 7VG  O02  C11  single    1.346  0.020  1.346
 7VG  C13  C14  aromatic  1.392  0.020  1.392
 7VG  C11  C10  aromatic  1.388  0.020  1.388
 7VG  C14  C09  aromatic  1.394  0.020  1.394
 7VG  C10  C09  aromatic  1.396  0.020  1.396
 7VG  C09  C08  single    1.463  0.020  1.463
 7VG  C08  C07  double    1.339  0.020  1.339
 7VG  C07  C04  single    1.462  0.020  1.462
 7VG  C04  C05  aromatic  1.400  0.020  1.400
 7VG  C04  C03  aromatic  1.399  0.020  1.399
 7VG  CL1  C03  single    1.739  0.020  1.739
 7VG  C05  C06  aromatic  1.382  0.020  1.382
 7VG  C03  C02  aromatic  1.385  0.020  1.385
 7VG  C06  C01  aromatic  1.397  0.020  1.397
 7VG  C02  C01  aromatic  1.394  0.020  1.394
 7VG  C01  B01  single    1.571  0.020  1.571
 7VG  B01  O04  single    1.359  0.020  1.359
 7VG  B01  O03  single    1.360  0.020  1.360
 7VG  C02  H1   single    0.930  0.020  1.080
 7VG  O04  H2   single    0.850  0.020  0.980
 7VG  C05  H3   single    0.930  0.020  1.080
 7VG  C06  H4   single    0.930  0.020  1.080
 7VG  C12  H5   single    0.930  0.020  1.080
 7VG  C14  H6   single    0.930  0.020  1.080
 7VG  C07  H7   single    0.930  0.020  1.080
 7VG  C08  H8   single    0.930  0.020  1.080
 7VG  C10  H9   single    0.930  0.020  1.080
 7VG  O01  H10  single    0.850  0.020  0.980
 7VG  O02  H11  single    0.850  0.020  0.980
 7VG  O03  H12  single    0.850  0.020  0.980

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
 7VG  B01  C01  C06  121.53  3.000
 7VG  B01  C01  C02  120.98  3.000
 7VG  C06  C01  C02  117.49  3.000
 7VG  H1   C02  C03  118.79  3.000
 7VG  H1   C02  C01  120.37  3.000
 7VG  C03  C02  C01  120.84  3.000
 7VG  CL1  C03  C04  119.98  3.000
 7VG  CL1  C03  C02  117.80  3.000
 7VG  C04  C03  C02  122.20  3.000
 7VG  C07  C04  C05  121.51  3.000
 7VG  C05  C04  C03  116.40  3.000
 7VG  C07  C04  C03  122.08  3.000
 7VG  H2   O04  B01  116.03  3.000
 7VG  H3   C05  C06  119.28  3.000
 7VG  H3   C05  C04  118.97  3.000
 7VG  C06  C05  C04  121.74  3.000
 7VG  H4   C06  C05  118.53  3.000
 7VG  H4   C06  C01  120.12  3.000
 7VG  C05  C06  C01  121.33  3.000
 7VG  O02  C11  C10  117.53  3.000
 7VG  C10  C11  C12  120.77  3.000
 7VG  O02  C11  C12  121.69  3.000
 7VG  H5   C12  C13  120.37  3.000
 7VG  H5   C12  C11  120.27  3.000
 7VG  C13  C12  C11  119.36  3.000
 7VG  O01  C13  C14  117.53  3.000
 7VG  C14  C13  C12  120.34  3.000
 7VG  O01  C13  C12  122.13  3.000
 7VG  H6   C14  C09  120.33  3.000
 7VG  H6   C14  C13  119.62  3.000
 7VG  C09  C14  C13  120.05  3.000
 7VG  H7   C07  C08  119.58  3.000
 7VG  H7   C07  C04  116.39  3.000
 7VG  C08  C07  C04  124.03  3.000
 7VG  H8   C08  C09  114.83  3.000
 7VG  H8   C08  C07  119.02  3.000
 7VG  C09  C08  C07  126.15  3.000
 7VG  C10  C09  C08  122.52  3.000
 7VG  C08  C09  C14  117.65  3.000
 7VG  C10  C09  C14  119.83  3.000
 7VG  H9   C10  C09  121.35  3.000
 7VG  H9   C10  C11  119.00  3.000
 7VG  C09  C10  C11  119.65  3.000
 7VG  H11  O02  C11  110.63  3.000
 7VG  H12  O03  B01  116.07  3.000
 7VG  O03  B01  O04  125.14  3.000
 7VG  O03  B01  C01  117.27  3.000
 7VG  O04  B01  C01  117.59  3.000
 7VG  H10  O01  C13  110.63  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
 7VG  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 7VG  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 7VG  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 7VG  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 7VG  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 7VG  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 7VG  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 7VG  CONST_08  C14  C09  C10  C11     0.00   0.0  0
 7VG  CONST_09  C09  C14  C13  C12     0.00   0.0  0
 7VG  CONST_10  C09  C10  C11  C12     0.00   0.0  0
 7VG  CONST_11  C10  C11  C12  C13     0.00   0.0  0
 7VG  CONST_12  C10  C09  C14  C13     0.00   0.0  0
 7VG  CONST_13  CL1  C03  C02  C01   180.00   0.0  0
 7VG  CONST_14  C07  C04  C03  C02   180.00   0.0  0
 7VG  CONST_15  B01  C01  C02  C03   180.00   0.0  0
 7VG  CONST_16  CL1  C03  C04  C05   180.00   0.0  0
 7VG  CONST_17  B01  C01  C06  C05   180.00   0.0  0
 7VG  CONST_18  C07  C04  C05  C06   180.00   0.0  0
 7VG  CONST_19  O01  C13  C12  C11   180.00   0.0  0
 7VG  CONST_20  C08  C09  C10  C11   180.00   0.0  0
 7VG  CONST_21  O02  C11  C12  C13   180.00   0.0  0
 7VG  CONST_22  C08  C09  C14  C13   180.00   0.0  0
 7VG  CONST_23  O01  C13  C14  C09   180.00   0.0  0
 7VG  CONST_24  O02  C11  C10  C09   180.00   0.0  0
 7VG  CONST_25  H3   C05  C06  C01   180.00   0.0  0
 7VG  CONST_26  H4   C06  C01  C02   180.00   0.0  0
 7VG  CONST_27  H1   C02  C03  C04   180.00   0.0  0
 7VG  CONST_28  H6   C14  C13  C12   180.00   0.0  0
 7VG  CONST_29  H9   C10  C11  C12   180.00   0.0  0
 7VG  CONST_30  H5   C12  C13  C14   180.00   0.0  0
 7VG  Var_01    C09  C08  C07  C04  -178.29   0.0  2
 7VG  Var_02    O04  B01  C01  C02     1.70  30.0  2
 7VG  Var_03    C08  C07  C04  C03  -153.39  30.0  2
 7VG  Var_04    C07  C08  C09  C14  -176.97  30.0  2

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
 7VG  plan-1  C01  0.020
 7VG  plan-1  C02  0.020
 7VG  plan-1  C03  0.020
 7VG  plan-1  C04  0.020
 7VG  plan-1  C05  0.020
 7VG  plan-1  C06  0.020
 7VG  plan-1  C07  0.020
 7VG  plan-1  CL1  0.020
 7VG  plan-1  B01  0.020
 7VG  plan-1  H1   0.020
 7VG  plan-1  H3   0.020
 7VG  plan-1  H4   0.020
 7VG  plan-2  C11  0.020
 7VG  plan-2  C12  0.020
 7VG  plan-2  C13  0.020
 7VG  plan-2  C14  0.020
 7VG  plan-2  C08  0.020
 7VG  plan-2  C09  0.020
 7VG  plan-2  C10  0.020
 7VG  plan-2  O02  0.020
 7VG  plan-2  H5   0.020
 7VG  plan-2  H6   0.020
 7VG  plan-2  H9   0.020
 7VG  plan-2  O01  0.020
 7VG  plan-3  C04  0.020
 7VG  plan-3  C07  0.020
 7VG  plan-3  C08  0.020
 7VG  plan-3  C09  0.020
 7VG  plan-3  H7   0.020
 7VG  plan-3  H8   0.020

