# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 08:40:51 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: [(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1C(=O)NC[B-](O)(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
 A01  A01  '[(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron'  ligand  33  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A01
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
 A01  O6    O  O      0  -0.512   0.2172   0.9304   1.8073
 A01  C5    C  C      0   0.499   0.0366   0.6715   0.6212
 A01  N4    N  NH1    0  -0.596   0.9053   0.9030  -0.3558
 A01  C3    C  CH2    0  -0.516   2.2916   1.3346  -0.1975
 A01  B     B  B     -1   0.443   3.3629   0.0682  -0.1466
 A01  O1    O  OB     0  -0.755   3.0179  -0.9583  -1.1444
 A01  O2    O  OB     0  -0.743   4.7123   0.5147  -0.5403
 A01  C7    C  CR6    0  -0.308  -1.2573   0.0610   0.1517
 A01  C8    C  CR6    0   0.403  -2.3822   0.8651  -0.0274
 A01  O9    O  O2     0  -0.465  -2.1885   2.1816   0.1699
 A01  C10   C  CH3    0  -0.435  -3.2762   3.0637  -0.0284
 A01  C11   C  CR16   0  -0.410  -3.6011   0.3003  -0.4009
 A01  C12   C  CR16   0  -0.233  -3.6719  -1.0725  -0.5818
 A01  C13   C  CR16   0  -0.406  -2.5690  -1.8939  -0.4084
 A01  C14   C  CR6    0   0.411  -1.3542  -1.3171  -0.0381
 A01  O15   O  O2     0  -0.468  -0.2173  -2.0119   0.1576
 A01  C15   C  CH3    0  -0.437  -0.2416  -3.4169  -0.0036
 A01  OXT   O  OB     0  -0.743   3.3168  -0.4567   1.2300
 A01  H4    H  HNH1   0   0.386   0.6297   0.6112  -1.2791
 A01  H31C  H  HCH2   0   0.180   2.4971   1.9914  -1.0501
 A01  H32C  H  HCH2   0   0.190   2.3430   1.9730   0.6893
 A01  H1    H  H      0   0.418   2.1576  -1.3160  -0.9122
 A01  H2    H  H      0   0.420   4.9751   1.2476   0.0211
 A01  HXT   H  H      0   0.418   3.8445  -1.2595   1.2725
 A01  H11   H  HCR6   0   0.277  -4.4849   0.9044  -0.5506
 A01  H101  H  HCH3   0   0.229  -3.6515   3.0243  -1.0540
 A01  H102  H  HCH3   0   0.230  -4.1004   2.8550   0.6580
 A01  H103  H  HCH3   0   0.260  -2.9002   4.0642   0.1686
 A01  H12   H  HCR6   0   0.263  -4.6159  -1.5157  -0.8708
 A01  H13   H  HCR6   0   0.277  -2.6701  -2.9593  -0.5593
 A01  H151  H  HCH3   0   0.232  -0.9411  -3.8948   0.6865
 A01  H152  H  HCH3   0   0.230  -0.4991  -3.7067  -1.0252
 A01  H153  H  HCH3   0   0.260   0.7630  -3.7680   0.2173

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
 A01  O6   C5    double    1.227  0.020  1.227
 A01  C5   N4    single    1.328  0.020  1.328
 A01  C5   C7    single    1.506  0.020  1.506
 A01  N4   C3    single    1.460  0.020  1.460
 A01  C3   B     single    1.660  0.020  1.660
 A01  B    O1    single    1.473  0.020  1.473
 A01  B    O2    single    1.475  0.020  1.475
 A01  B    OXT   single    1.474  0.020  1.474
 A01  C7   C8    aromatic  1.394  0.020  1.394
 A01  C7   C14   aromatic  1.394  0.020  1.394
 A01  C8   O9    single    1.345  0.020  1.345
 A01  C8   C11   aromatic  1.394  0.020  1.394
 A01  O9   C10   single    1.414  0.020  1.414
 A01  C11  C12   aromatic  1.386  0.020  1.386
 A01  C12  C13   aromatic  1.386  0.020  1.386
 A01  C13  C14   aromatic  1.395  0.020  1.395
 A01  C14  O15   single    1.347  0.020  1.347
 A01  O15  C15   single    1.414  0.020  1.414
 A01  N4   H4    single    0.860  0.020  1.020
 A01  C3   H31C  single    0.970  0.020  1.090
 A01  C3   H32C  single    0.970  0.020  1.090
 A01  O1   H1    single    0.850  0.020  0.980
 A01  O2   H2    single    0.850  0.020  0.980
 A01  OXT  HXT   single    0.850  0.020  0.980
 A01  C11  H11   single    0.930  0.020  1.080
 A01  C10  H101  single    0.970  0.020  1.090
 A01  C10  H102  single    0.970  0.020  1.090
 A01  C10  H103  single    0.970  0.020  1.090
 A01  C12  H12   single    0.930  0.020  1.080
 A01  C13  H13   single    0.930  0.020  1.080
 A01  C15  H151  single    0.970  0.020  1.090
 A01  C15  H152  single    0.970  0.020  1.090
 A01  C15  H153  single    0.970  0.020  1.090

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
 A01  C7    C5   N4    113.79  3.000
 A01  C7    C5   O6    120.88  3.000
 A01  N4    C5   O6    125.32  3.000
 A01  H4    N4   C3    116.41  3.000
 A01  H4    N4   C5    116.44  3.000
 A01  C3    N4   C5    126.36  3.000
 A01  H32C  C3   H31C  105.79  3.000
 A01  H32C  C3   B     112.96  3.000
 A01  H31C  C3   B     111.11  3.000
 A01  H32C  C3   N4    107.76  3.000
 A01  H31C  C3   N4    105.71  3.000
 A01  B     C3   N4    112.99  3.000
 A01  OXT   B    O2    112.69  3.000
 A01  OXT   B    O1    112.17  3.000
 A01  O2    B    O1    104.15  3.000
 A01  OXT   B    C3    106.27  3.000
 A01  O2    B    C3    110.57  3.000
 A01  O1    B    C3    111.09  3.000
 A01  H1    O1   B     107.80  3.000
 A01  H2    O2   B     109.00  3.000
 A01  C14   C7   C8    119.76  3.000
 A01  C14   C7   C5    120.19  3.000
 A01  C8    C7   C5    119.96  3.000
 A01  C11   C8   O9    124.17  3.000
 A01  C11   C8   C7    120.40  3.000
 A01  O9    C8   C7    115.43  3.000
 A01  C10   O9   C8    118.62  3.000
 A01  H103  C10  H102  108.84  3.000
 A01  H103  C10  H101  108.79  3.000
 A01  H102  C10  H101  108.88  3.000
 A01  H103  C10  O9    106.41  3.000
 A01  H102  C10  O9    111.89  3.000
 A01  H101  C10  O9    111.91  3.000
 A01  H11   C11  C12   119.57  3.000
 A01  H11   C11  C8    121.70  3.000
 A01  C12   C11  C8    118.73  3.000
 A01  H12   C12  C13   119.00  3.000
 A01  H12   C12  C11   119.01  3.000
 A01  C13   C12  C11   121.99  3.000
 A01  H13   C13  C14   121.75  3.000
 A01  H13   C13  C12   119.49  3.000
 A01  C14   C13  C12   118.76  3.000
 A01  O15   C14  C13   124.09  3.000
 A01  O15   C14  C7    115.55  3.000
 A01  C13   C14  C7    120.36  3.000
 A01  C15   O15  C14   118.77  3.000
 A01  H153  C15  H152  108.79  3.000
 A01  H153  C15  H151  108.78  3.000
 A01  H152  C15  H151  108.88  3.000
 A01  H153  C15  O15   106.37  3.000
 A01  H152  C15  O15   111.97  3.000
 A01  H151  C15  O15   111.93  3.000
 A01  HXT   OXT  B     108.75  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
 A01  CONST_01  C12   C11  C8   C7     0.00   0.0  0
 A01  CONST_02  C12   C13  C14  C7     0.00   0.0  0
 A01  CONST_03  C13   C14  C7   C8     0.00   0.0  0
 A01  CONST_04  C13   C12  C11  C8     0.00   0.0  0
 A01  CONST_05  C14   C7   C8   C11    0.00   0.0  0
 A01  CONST_06  C14   C13  C12  C11    0.00   0.0  0
 A01  CONST_07  C11   C8   C7   C5   180.00   0.0  0
 A01  CONST_08  C13   C14  C7   C5   180.00   0.0  0
 A01  CONST_09  O15   C14  C7   C8   180.00   0.0  0
 A01  CONST_10  C14   C7   C8   O9   180.00   0.0  0
 A01  CONST_11  C12   C11  C8   O9   180.00   0.0  0
 A01  CONST_12  O15   C14  C13  C12  180.00   0.0  0
 A01  CONST_13  H11   C11  C8   C7   180.00   0.0  0
 A01  CONST_14  H13   C13  C14  C7   180.00   0.0  0
 A01  CONST_15  H12   C12  C11  C8   180.00   0.0  0
 A01  CONST_16  C7    C5   N4   C3   180.00   0.0  0
 A01  CONST_17  H4    N4   C5   C7     0.00   0.0  0
 A01  CONST_18  C3    N4   C5   O6     0.00   0.0  0
 A01  Var_01    C8    C7   C5   O6    79.53  30.0  2
 A01  Var_02    C11   C8   O9   C10   -0.93  30.0  2
 A01  Var_03    H101  C10  O9   C8   -60.49  30.0  3
 A01  Var_04    H151  C15  O15  C14  -60.31  30.0  3
 A01  Var_05    B     C3   N4   C5    92.72  30.0  3
 A01  Var_06    O1    B    C3   N4    41.59  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
 A01  plan-1  C5   0.020
 A01  plan-1  C7   0.020
 A01  plan-1  C8   0.020
 A01  plan-1  O9   0.020
 A01  plan-1  C11  0.020
 A01  plan-1  C12  0.020
 A01  plan-1  C13  0.020
 A01  plan-1  C14  0.020
 A01  plan-1  O15  0.020
 A01  plan-1  H11  0.020
 A01  plan-1  H12  0.020
 A01  plan-1  H13  0.020
 A01  plan-2  O6   0.020
 A01  plan-2  C5   0.020
 A01  plan-2  N4   0.020
 A01  plan-2  C3   0.020
 A01  plan-2  C7   0.020
 A01  plan-2  H4   0.020

