# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 09:04:03 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-oxidanyl-3~{H}-2,1-benzoxaborole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB1OCc2ccc(cc12)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
 RZZ  RZZ  '1-oxidanyl-3~{H}-2,1-benzoxaborole-6-carboxylic acid'  ligand  19  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RZZ
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
 RZZ  O4  O  O      0  -0.587  8.1211   0.2875  -18.1656
 RZZ  C5  C  C      0   0.397  7.1381  -0.1440  -17.5331
 RZZ  O3  O  OC    -1  -0.588  6.9876  -1.2904  -17.0684
 RZZ  C4  C  CR6    0  -0.081  5.9944   0.8416  -17.3006
 RZZ  C3  C  CR16   0  -0.300  4.8512   0.4512  -16.5941
 RZZ  C2  C  CR16   0  -0.276  3.7980   1.3241  -16.3576
 RZZ  C6  C  CR16   0  -0.394  6.0665   2.1449  -17.7816
 RZZ  C7  C  CR56   0  -0.073  5.0201   3.0320  -17.5571
 RZZ  B   B  B      0   0.501  4.7290   4.5094  -17.9227
 RZZ  C1  C  CR56   0  -0.041  3.8962   2.6182  -16.8465
 RZZ  C   C  CH2    0  -0.179  2.9131   3.7468  -16.7331
 RZZ  O2  O  O      0  -0.472  3.4981   4.8487  -17.4169
 RZZ  H2  H  HCR6   0   0.243  4.7919  -0.5629  -16.2207
 RZZ  H3  H  HCR6   0   0.243  2.9266   0.9935  -15.8045
 RZZ  H4  H  HCR6   0   0.238  6.9442   2.4597  -18.3323
 RZZ  O1  O  OH1    0  -0.611  5.5109   5.3601  -18.6222
 RZZ  H7  H  HCH2   0   0.247  2.7206   4.0219  -15.6921
 RZZ  H6  H  HCH2   0   0.246  1.9496   3.5023  -17.1891
 RZZ  H5  H  HOH1   0   0.486  5.1407   6.2416  -18.7394

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
 RZZ  B   C7  single    1.550  0.020  1.550
 RZZ  B   O2  single    1.373  0.020  1.373
 RZZ  O4  C5  deloc     1.246  0.020  1.246
 RZZ  C6  C7  aromatic  1.390  0.020  1.390
 RZZ  C6  C4  aromatic  1.391  0.020  1.391
 RZZ  C7  C1  aromatic  1.393  0.020  1.393
 RZZ  O2  C   single    1.423  0.020  1.423
 RZZ  C5  C4  single    1.528  0.020  1.528
 RZZ  C5  O3  deloc     1.246  0.020  1.246
 RZZ  C4  C3  aromatic  1.399  0.020  1.399
 RZZ  C1  C   single    1.501  0.020  1.501
 RZZ  C1  C2  aromatic  1.387  0.020  1.387
 RZZ  C3  C2  aromatic  1.388  0.020  1.388
 RZZ  C3  H2  single    0.930  0.020  1.080
 RZZ  C2  H3  single    0.930  0.020  1.080
 RZZ  C6  H4  single    0.930  0.020  1.080
 RZZ  B   O1  single    1.351  0.020  1.351
 RZZ  C   H7  single    0.970  0.020  1.090
 RZZ  C   H6  single    0.970  0.020  1.090
 RZZ  O1  H5  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
 RZZ  C4  C5  O3  116.51  3.000
 RZZ  O3  C5  O4  127.10  3.000
 RZZ  C4  C5  O4  116.39  3.000
 RZZ  C6  C4  C3  118.57  3.000
 RZZ  C3  C4  C5  120.56  3.000
 RZZ  C6  C4  C5  120.87  3.000
 RZZ  H2  C3  C2  119.26  3.000
 RZZ  H2  C3  C4  118.71  3.000
 RZZ  C2  C3  C4  122.03  3.000
 RZZ  H3  C2  C1  121.42  3.000
 RZZ  H3  C2  C3  120.35  3.000
 RZZ  C1  C2  C3  118.23  3.000
 RZZ  H4  C6  C7  120.45  3.000
 RZZ  H4  C6  C4  119.35  3.000
 RZZ  C7  C6  C4  120.20  3.000
 RZZ  C1  C7  B   104.60  3.000
 RZZ  C1  C7  C6  120.02  3.000
 RZZ  B   C7  C6  135.38  3.000
 RZZ  O1  B   O2  123.64  3.000
 RZZ  O1  B   C7  127.87  3.000
 RZZ  O2  B   C7  108.49  3.000
 RZZ  C   C1  C7  110.10  3.000
 RZZ  C   C1  C2  128.95  3.000
 RZZ  C7  C1  C2  120.95  3.000
 RZZ  H6  C   H7  107.34  3.000
 RZZ  H6  C   O2  109.57  3.000
 RZZ  H7  C   O2  109.57  3.000
 RZZ  H6  C   C1  112.17  3.000
 RZZ  H7  C   C1  112.11  3.000
 RZZ  O2  C   C1  106.07  3.000
 RZZ  C   O2  B   110.74  3.000
 RZZ  H5  O1  B   114.64  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
 RZZ  CONST_01  C1  C7  C6  C4     0.00   0.0  0
 RZZ  CONST_02  C1  C2  C3  C4     0.00   0.0  0
 RZZ  CONST_03  C7  C6  C4  C3     0.00   0.0  0
 RZZ  CONST_04  C7  C1  C2  C3     0.00   0.0  0
 RZZ  CONST_05  C6  C7  C1  C2     0.00   0.0  0
 RZZ  CONST_06  C6  C4  C3  C2     0.00   0.0  0
 RZZ  CONST_07  C7  C6  C4  C5   180.00   0.0  0
 RZZ  CONST_08  C2  C3  C4  C5   180.00   0.0  0
 RZZ  CONST_09  H3  C2  C3  C4   180.00   0.0  0
 RZZ  CONST_10  H4  C6  C4  C3   180.00   0.0  0
 RZZ  CONST_11  H2  C3  C4  C6   180.00   0.0  0
 RZZ  Var_01    O2  C   C1  C2  -179.49  30.0  1
 RZZ  Var_02    O2  B   C7  C6   179.88  30.0  1
 RZZ  Var_03    C1  C   O2  B     -0.35  30.0  1
 RZZ  Var_04    C6  C4  C5  O4     0.17  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
 RZZ  plan-1  O4  0.020
 RZZ  plan-1  C5  0.020
 RZZ  plan-1  O3  0.020
 RZZ  plan-1  C4  0.020
 RZZ  plan-2  C5  0.020
 RZZ  plan-2  C4  0.020
 RZZ  plan-2  C3  0.020
 RZZ  plan-2  C2  0.020
 RZZ  plan-2  C6  0.020
 RZZ  plan-2  C7  0.020
 RZZ  plan-2  B   0.020
 RZZ  plan-2  C1  0.020
 RZZ  plan-2  C   0.020
 RZZ  plan-2  H2  0.020
 RZZ  plan-2  H3  0.020
 RZZ  plan-2  H4  0.020

