# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 02:29:48 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: {[(2,6-dimethoxybenzoyl)amino]methyl}boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1C(=O)NCB(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
 B07  B07  '{[(2,6-dimethoxybenzoyl)amino]methyl}boronic acid'  ligand  31  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B07
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
 B07  B     B  B     0   0.515  -3.3365  -0.5700   0.0675
 B07  C3    C  CH2   0  -0.503  -2.4289  -1.2143  -1.0733
 B07  N4    N  NH1   0  -0.599  -1.0892  -0.6614  -1.0599
 B07  O6    O  O     0  -0.495  -1.0463  -0.5035   1.1761
 B07  C5    C  C     0   0.538  -0.4899  -0.3655   0.0906
 B07  C7    C  CR6   0  -0.288   0.9133   0.1452  -0.0260
 B07  C14   C  CR6   0   0.414   1.9800  -0.7515   0.0121
 B07  O15   O  O2    0  -0.466   1.6388  -2.0481   0.1087
 B07  C15   C  CH3   0  -0.436   2.6650  -3.0228   0.1303
 B07  C13   C  CR16  0  -0.409   3.2912  -0.2836  -0.0541
 B07  C12   C  CR16  0  -0.229   3.5074   1.0826  -0.1505
 B07  C11   C  CR16  0  -0.409   2.4622   1.9930  -0.1828
 B07  C8    C  CR6   0   0.412   1.1539   1.5154  -0.1159
 B07  O9    O  O2    0  -0.460   0.0588   2.2926  -0.1367
 B07  C10   C  CH3   0  -0.436   0.2216   3.6949  -0.2304
 B07  OT1   O  OH1   0  -0.627  -3.4897   0.7854   0.0431
 B07  OT2   O  OH1   0  -0.630  -4.0458  -1.4194   0.8688
 B07  H31C  H  HCH2  0   0.237  -2.3906  -2.3055  -0.9897
 B07  H32C  H  HCH2  0   0.246  -2.8681  -0.9937  -2.0489
 B07  HT1   H  HOH1  0   0.476  -4.0563   1.1514   0.7284
 B07  H4    H  HNH1  0   0.402  -0.5741  -0.5743  -1.9204
 B07  H13   H  HCR6  0   0.280   4.1363  -0.9564  -0.0325
 B07  H151  H  HCH3  0   0.262   2.1703  -3.9868   0.2154
 B07  H152  H  HCH3  0   0.231   3.2565  -3.0108  -0.7883
 B07  H153  H  HCH3  0   0.232   3.3331  -2.8926   0.9848
 B07  H12   H  HCR6  0   0.266   4.5242   1.4493  -0.2035
 B07  H11   H  HCR6  0   0.279   2.6760   3.0495  -0.2600
 B07  H101  H  HCH3  0   0.231   0.7825   4.0969   0.6168
 B07  H102  H  HCH3  0   0.231   0.7229   3.9858  -1.1569
 B07  H103  H  HCH3  0   0.261  -0.7784   4.1206  -0.2238
 B07  HT2   H  HOH1  0   0.480  -4.6352  -0.9929   1.4985

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
 B07  B    C3    single    1.594  0.020  1.594
 B07  B    OT1   single    1.364  0.020  1.364
 B07  B    OT2   single    1.366  0.020  1.366
 B07  C3   N4    single    1.449  0.020  1.449
 B07  N4   C5    single    1.331  0.020  1.331
 B07  O6   C5    double    1.228  0.020  1.228
 B07  C5   C7    single    1.498  0.020  1.498
 B07  C7   C14   aromatic  1.394  0.020  1.394
 B07  C7   C8    aromatic  1.394  0.020  1.394
 B07  C14  O15   single    1.344  0.020  1.344
 B07  C14  C13   aromatic  1.394  0.020  1.394
 B07  O15  C15   single    1.415  0.020  1.415
 B07  C13  C12   aromatic  1.387  0.020  1.387
 B07  C12  C11   aromatic  1.386  0.020  1.386
 B07  C11  C8    aromatic  1.394  0.020  1.394
 B07  C8   O9    single    1.343  0.020  1.343
 B07  O9   C10   single    1.415  0.020  1.415
 B07  C3   H31C  single    0.970  0.020  1.090
 B07  C3   H32C  single    0.970  0.020  1.090
 B07  OT1  HT1   single    0.850  0.020  0.980
 B07  OT2  HT2   single    0.850  0.020  0.980
 B07  N4   H4    single    0.860  0.020  1.020
 B07  C13  H13   single    0.930  0.020  1.080
 B07  C15  H151  single    0.970  0.020  1.090
 B07  C15  H152  single    0.970  0.020  1.090
 B07  C15  H153  single    0.970  0.020  1.090
 B07  C12  H12   single    0.930  0.020  1.080
 B07  C11  H11   single    0.930  0.020  1.080
 B07  C10  H101  single    0.970  0.020  1.090
 B07  C10  H102  single    0.970  0.020  1.090
 B07  C10  H103  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
 B07  OT2   B    OT1   124.74  3.000
 B07  OT2   B    C3    117.66  3.000
 B07  OT1   B    C3    116.92  3.000
 B07  H32C  C3   H31C  106.47  3.000
 B07  H32C  C3   N4    107.63  3.000
 B07  H31C  C3   N4    110.31  3.000
 B07  H32C  C3   B     109.19  3.000
 B07  H31C  C3   B     111.60  3.000
 B07  N4    C3   B     111.44  3.000
 B07  H4    N4   C5    119.31  3.000
 B07  H4    N4   C3    119.87  3.000
 B07  C5    N4   C3    120.61  3.000
 B07  C7    C5   O6    122.13  3.000
 B07  C7    C5   N4    115.50  3.000
 B07  O6    C5   N4    122.37  3.000
 B07  C8    C7   C14   120.13  3.000
 B07  C8    C7   C5    120.12  3.000
 B07  C14   C7   C5    119.70  3.000
 B07  C13   C14  O15   124.47  3.000
 B07  C13   C14  C7    120.17  3.000
 B07  O15   C14  C7    115.35  3.000
 B07  C15   O15  C14   118.77  3.000
 B07  H153  C15  H152  108.98  3.000
 B07  H153  C15  H151  108.83  3.000
 B07  H152  C15  H151  108.78  3.000
 B07  H153  C15  O15   111.91  3.000
 B07  H152  C15  O15   111.84  3.000
 B07  H151  C15  O15   106.38  3.000
 B07  H13   C13  C12   119.54  3.000
 B07  H13   C13  C14   121.73  3.000
 B07  C12   C13  C14   118.73  3.000
 B07  H12   C12  C11   118.99  3.000
 B07  H12   C12  C13   118.93  3.000
 B07  C11   C12  C13   122.08  3.000
 B07  H11   C11  C8    121.59  3.000
 B07  H11   C11  C12   119.64  3.000
 B07  C8    C11  C12   118.77  3.000
 B07  O9    C8   C11   124.48  3.000
 B07  O9    C8   C7    115.41  3.000
 B07  C11   C8   C7    120.11  3.000
 B07  C10   O9   C8    118.74  3.000
 B07  H103  C10  H102  108.84  3.000
 B07  H103  C10  H101  108.86  3.000
 B07  H102  C10  H101  108.90  3.000
 B07  H103  C10  O9    106.38  3.000
 B07  H102  C10  O9    111.89  3.000
 B07  H101  C10  O9    111.86  3.000
 B07  HT1   OT1  B     115.57  3.000
 B07  HT2   OT2  B     115.24  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
 B07  CONST_01  C12   C13  C14  C7     0.00   0.0  0
 B07  CONST_02  C12   C11  C8   C7     0.00   0.0  0
 B07  CONST_03  C11   C8   C7   C14    0.00   0.0  0
 B07  CONST_04  C11   C12  C13  C14    0.00   0.0  0
 B07  CONST_05  C8    C7   C14  C13    0.00   0.0  0
 B07  CONST_06  C8    C11  C12  C13    0.00   0.0  0
 B07  CONST_07  C13   C14  C7   C5   180.00   0.0  0
 B07  CONST_08  C11   C8   C7   C5   180.00   0.0  0
 B07  CONST_09  O9    C8   C7   C14  180.00   0.0  0
 B07  CONST_10  C8    C7   C14  O15  180.00   0.0  0
 B07  CONST_11  C12   C13  C14  O15  180.00   0.0  0
 B07  CONST_12  O9    C8   C11  C12  180.00   0.0  0
 B07  CONST_13  H13   C13  C14  C7   180.00   0.0  0
 B07  CONST_14  H11   C11  C8   C7   180.00   0.0  0
 B07  CONST_15  H12   C12  C13  C14  180.00   0.0  0
 B07  CONST_16  C7    C5   N4   C3   180.00   0.0  0
 B07  CONST_17  H4    N4   C5   C7     0.00   0.0  0
 B07  CONST_18  O6    C5   N4   C3     0.00   0.0  0
 B07  Var_01    C14   C7   C5   N4   -90.87  30.0  2
 B07  Var_02    C13   C14  O15  C15   -0.79  30.0  2
 B07  Var_03    H151  C15  O15  C14  179.80  30.0  3
 B07  Var_04    H101  C10  O9   C8   -60.84  30.0  3
 B07  Var_05    C5    N4   C3   B     37.16  30.0  3
 B07  Var_06    OT1   B    C3   N4    57.94  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
 B07  plan-1  C5   0.020
 B07  plan-1  C7   0.020
 B07  plan-1  C14  0.020
 B07  plan-1  O15  0.020
 B07  plan-1  C13  0.020
 B07  plan-1  C12  0.020
 B07  plan-1  C11  0.020
 B07  plan-1  C8   0.020
 B07  plan-1  O9   0.020
 B07  plan-1  H13  0.020
 B07  plan-1  H12  0.020
 B07  plan-1  H11  0.020
 B07  plan-2  C3   0.020
 B07  plan-2  N4   0.020
 B07  plan-2  O6   0.020
 B07  plan-2  C5   0.020
 B07  plan-2  C7   0.020
 B07  plan-2  H4   0.020

