# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 04:33:21 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB1O[C@@H](C(=C)C(O)=O)c2ccccc12
#
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
 H9O  H9O  "2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid"  ligand  23  15  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H9O
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
 H9O  O01  O  OH1    0  -0.611  -7.9890  14.6859  70.3030
 H9O  B02  B  B      0   0.487  -7.6349  14.1021  71.4695
 H9O  O03  O  O2     0  -0.475  -6.9369  14.7348  72.4616
 H9O  C04  C  CH1    0  -0.020  -6.7138  13.8602  73.5784
 H9O  C05  C  C      0  -0.058  -7.2744  14.4998  74.8240
 H9O  C06  C  C      0   0.404  -6.4562  15.6422  75.4341
 H9O  O07  O  O      0  -0.586  -5.3300  15.8300  74.9328
 H9O  O08  O  OC    -1  -0.590  -6.9750  16.2721  76.3737
 H9O  C09  C  C2     0  -0.548  -8.4275  14.1153  75.3643
 H9O  C10  C  C      0  -0.015  -7.3275  12.5470  73.1757
 H9O  C11  C  C1     0  -0.279  -7.3438  11.3544  73.8855
 H9O  C12  C  C1     0  -0.265  -7.9680  10.2549  73.3120
 H9O  C13  C  C1     0  -0.237  -8.5646  10.3424  72.0535
 H9O  C14  C  C1     0  -0.345  -8.5349  11.5366  71.3492
 H9O  C15  C  C      0  -0.089  -7.9099  12.6429  71.9152
 H9O  H1   H  HOH1   0   0.487  -7.7131  15.6047  70.2168
 H9O  H2   H  HCH1   0   0.250  -5.6323  13.7494  73.7004
 H9O  H4   H  H      0   0.241  -8.8134  14.6121  76.2441
 H9O  H5   H  H      0   0.239  -9.0205  13.3017  74.9669
 H9O  H6   H  H      0   0.250  -6.8880  11.2765  74.8651
 H9O  H7   H  H      0   0.257  -7.9936   9.3153  73.8493
 H9O  H8   H  H      0   0.252  -9.0478   9.4715  71.6294
 H9O  H9   H  H      0   0.251  -8.9939  11.6002  70.3699

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
 H9O  O01  B02  single    1.352  0.020  1.352
 H9O  C14  C13  aromatic  1.387  0.020  1.387
 H9O  C14  C15  aromatic  1.391  0.020  1.391
 H9O  B02  C15  single    1.550  0.020  1.550
 H9O  B02  O03  single    1.368  0.020  1.368
 H9O  C13  C12  aromatic  1.396  0.020  1.396
 H9O  C15  C10  aromatic  1.392  0.020  1.392
 H9O  O03  C04  single    1.436  0.020  1.436
 H9O  C10  C04  single    1.504  0.020  1.504
 H9O  C10  C11  aromatic  1.388  0.020  1.388
 H9O  C12  C11  aromatic  1.388  0.020  1.388
 H9O  C04  C05  single    1.508  0.020  1.508
 H9O  O07  C06  deloc     1.247  0.020  1.247
 H9O  C05  C06  single    1.532  0.020  1.532
 H9O  C05  C09  double    1.330  0.020  1.330
 H9O  C06  O08  deloc     1.244  0.020  1.244
 H9O  O01  H1   single    0.850  0.020  0.980
 H9O  C04  H2   single    0.970  0.020  1.090
 H9O  C09  H4   single    0.930  0.020  1.080
 H9O  C09  H5   single    0.930  0.020  1.080
 H9O  C11  H6   single    0.930  0.020  1.080
 H9O  C12  H7   single    0.930  0.020  1.080
 H9O  C13  H8   single    0.930  0.020  1.080
 H9O  C14  H9   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
 H9O  H1   O01  B02  114.47  3.000
 H9O  C15  B02  O03  108.50  3.000
 H9O  O03  B02  O01  124.04  3.000
 H9O  C15  B02  O01  127.46  3.000
 H9O  C04  O03  B02  111.20  3.000
 H9O  H2   C04  C10  110.17  3.000
 H9O  H2   C04  C05  108.56  3.000
 H9O  C10  C04  C05  116.08  3.000
 H9O  H2   C04  O03  107.58  3.000
 H9O  C05  C04  O03  109.04  3.000
 H9O  C10  C04  O03  105.08  3.000
 H9O  C09  C05  C06  121.12  3.000
 H9O  C09  C05  C04  122.34  3.000
 H9O  C06  C05  C04  116.53  3.000
 H9O  O08  C06  O07  127.14  3.000
 H9O  O08  C06  C05  117.10  3.000
 H9O  O07  C06  C05  115.76  3.000
 H9O  H5   C09  H4   116.64  3.000
 H9O  H5   C09  C05  122.89  3.000
 H9O  H4   C09  C05  120.46  3.000
 H9O  C15  C10  C11  121.16  3.000
 H9O  C11  C10  C04  128.16  3.000
 H9O  C15  C10  C04  110.67  3.000
 H9O  H6   C11  C12  120.39  3.000
 H9O  H6   C11  C10  121.29  3.000
 H9O  C12  C11  C10  118.33  3.000
 H9O  H7   C12  C13  119.46  3.000
 H9O  H7   C12  C11  119.53  3.000
 H9O  C13  C12  C11  121.00  3.000
 H9O  H8   C13  C14  120.23  3.000
 H9O  H8   C13  C12  119.58  3.000
 H9O  C14  C13  C12  120.19  3.000
 H9O  H9   C14  C15  120.76  3.000
 H9O  H9   C14  C13  120.04  3.000
 H9O  C15  C14  C13  119.20  3.000
 H9O  C14  C15  C10  120.11  3.000
 H9O  C10  C15  B02  104.54  3.000
 H9O  C14  C15  B02  135.34  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
 H9O  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 H9O  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 H9O  CONST_03  C14  C15  C10  C11     0.00   0.0  0
 H9O  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 H9O  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 H9O  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 H9O  CONST_07  H9   C14  C15  B02     0.00   0.0  0
 H9O  CONST_08  H6   C11  C10  C04     0.00   0.0  0
 H9O  CONST_09  H9   C14  C15  C10   180.00   0.0  0
 H9O  CONST_10  H7   C12  C11  C10   180.00   0.0  0
 H9O  CONST_11  H8   C13  C12  C11   180.00   0.0  0
 H9O  CONST_12  H9   C14  C13  C12   180.00   0.0  0
 H9O  CONST_13  H6   C11  C12  C13   180.00   0.0  0
 H9O  CONST_14  H7   C12  C13  C14   180.00   0.0  0
 H9O  CONST_15  H8   C13  C14  C15   180.00   0.0  0
 H9O  CONST_16  H6   C11  C10  C15   180.00   0.0  0
 H9O  Var_01    C14  C15  B02  O03  -178.75  30.0  1
 H9O  Var_02    C10  C15  B02  O03     0.03  30.0  1
 H9O  Var_03    C15  B02  O03  C04    -0.99  30.0  1
 H9O  Var_04    C14  C15  B02  O01     0.40  30.0  1
 H9O  Var_05    C10  C15  B02  O01   179.18  30.0  1
 H9O  Var_06    C04  O03  B02  O01   179.82  30.0  1
 H9O  Var_07    O07  C06  C05  C04    -8.02  30.0  2
 H9O  Var_08    O08  C06  C05  C04   172.48  30.0  2
 H9O  Var_09    H4   C09  C05  C04  -178.45   0.0  2
 H9O  Var_10    H5   C09  C05  C04     2.02   0.0  2
 H9O  Var_11    C09  C05  C06  O07   172.92  30.0  2
 H9O  Var_12    C09  C05  C06  O08    -6.58  30.0  2
 H9O  Var_13    H4   C09  C05  C06     0.56   0.0  2
 H9O  Var_14    H5   C09  C05  C06  -178.97   0.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H9O  chir_01  C04  O03  C10  C05  positiv

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
 H9O  plan-1  C05  0.020
 H9O  plan-1  C06  0.020
 H9O  plan-1  O07  0.020
 H9O  plan-1  O08  0.020
 H9O  plan-2  B02  0.020
 H9O  plan-2  C04  0.020
 H9O  plan-2  C10  0.020
 H9O  plan-2  C11  0.020
 H9O  plan-2  C12  0.020
 H9O  plan-2  C13  0.020
 H9O  plan-2  C14  0.020
 H9O  plan-2  C15  0.020
 H9O  plan-2  H6   0.020
 H9O  plan-2  H7   0.020
 H9O  plan-2  H8   0.020
 H9O  plan-2  H9   0.020
 H9O  plan-3  C04  0.020
 H9O  plan-3  C05  0.020
 H9O  plan-3  C06  0.020
 H9O  plan-3  C09  0.020
 H9O  plan-3  H4   0.020
 H9O  plan-3  H5   0.020

