# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 12:00:20 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(cc1)[C@@H]2Cc3ccccc3B(O)O2
#
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
 LH8  LH8  4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide  ligand  35  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LH8
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
 LH8  C10  C  CR16  0  -0.291  -1.7583  -0.4873  -1.3431
 LH8  C13  C  CR16  0  -0.293  -1.6063   0.7512   0.6998
 LH8  C15  C  CR16  0  -0.273  -2.9804   0.6650   0.8508
 LH8  C17  C  CR16  0   0.007   0.5171   0.2035  -0.5600
 LH8  C22  C  CR66  0   0.055   2.6572  -0.9164   0.1033
 LH8  N01  N  NH2   0  -0.803  -5.8151  -1.2292  -0.3619
 LH8  N05  N  N     0  -0.641  -5.9561   0.8587   0.5764
 LH8  C07  C  CR6   0  -0.007  -3.7603  -0.0094  -0.0866
 LH8  C08  C  CR16  0  -0.265  -3.1321  -0.5903  -1.1856
 LH8  C12  C  CR6   0   0.086  -0.9797   0.1778  -0.4031
 LH8  C19  C  C     0  -0.534   1.1563  -0.9681   0.1801
 LH8  C23  C  CR16  0  -0.294   3.4250  -2.0743   0.0538
 LH8  C25  C  CR16  0  -0.261   4.8100  -1.9911   0.0074
 LH8  C27  C  CR16  0  -0.243   5.4381  -0.7509   0.0122
 LH8  C29  C  CR16  0  -0.329   4.6727   0.4047   0.0639
 LH8  C31  C  CR66  0  -0.113   3.2800   0.3376   0.1091
 LH8  B32  B  B     0   0.512   2.3516   1.5867   0.1657
 LH8  O33  O  OH1   0  -0.615   2.8478   2.8079   0.4825
 LH8  O35  O  O     0  -0.470   1.0190   1.4449  -0.0916
 LH8  H1   H  HCR6  0   0.257  -1.2898  -0.9266  -2.2157
 LH8  H2   H  HCR6  0   0.260  -1.0256   1.2673   1.4532
 LH8  H3   H  HCR6  0   0.262  -3.4434   1.1101   1.7229
 LH8  H4   H  HCR6  0   0.252   0.7587   0.1094  -1.6264
 LH8  H5   H  HNH2  0   0.393  -5.2739  -2.0774  -0.3383
 LH8  H6   H  HNH2  0   0.384  -6.7905  -1.3535  -0.1410
 LH8  H7   H  H     0   0.332  -5.3943   1.6813   0.7607
 LH8  H8   H  HCR6  0   0.264  -3.7134  -1.1053  -1.9397
 LH8  H9   H  H     0   0.266   0.8362  -0.9497   1.2286
 LH8  H10  H  H     0   0.272   0.7779  -1.9010  -0.2423
 LH8  H11  H  HCR6  0   0.248   2.9417  -3.0444   0.0462
 LH8  H12  H  HCR6  0   0.259   5.4025  -2.8961  -0.0374
 LH8  H13  H  HCR6  0   0.254   6.5180  -0.6893  -0.0263
 LH8  H14  H  HCR6  0   0.252   5.1677   1.3684   0.0649
 LH8  H15  H  HOH1  0   0.489   2.1946   3.5159   0.4637
 LH8  C04  C  C     0   0.328  -5.2383  -0.0791   0.0873

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
 LH8  N05  C04  double    1.278  0.020  1.278
 LH8  C04  N01  single    1.363  0.020  1.363
 LH8  C04  C07  single    1.490  0.020  1.490
 LH8  C08  C10  aromatic  1.387  0.020  1.387
 LH8  C08  C07  aromatic  1.393  0.020  1.393
 LH8  C10  C12  aromatic  1.390  0.020  1.390
 LH8  C07  C15  aromatic  1.393  0.020  1.393
 LH8  O33  B32  single    1.356  0.020  1.356
 LH8  O35  B32  single    1.365  0.020  1.365
 LH8  O35  C17  single    1.419  0.020  1.419
 LH8  B32  C31  single    1.557  0.020  1.557
 LH8  C12  C13  aromatic  1.392  0.020  1.392
 LH8  C12  C17  single    1.505  0.020  1.505
 LH8  C15  C13  aromatic  1.385  0.020  1.385
 LH8  C17  C19  single    1.526  0.020  1.526
 LH8  C31  C29  aromatic  1.395  0.020  1.395
 LH8  C31  C22  aromatic  1.400  0.020  1.400
 LH8  C19  C22  single    1.504  0.020  1.504
 LH8  C29  C27  aromatic  1.387  0.020  1.387
 LH8  C22  C23  aromatic  1.390  0.020  1.390
 LH8  C27  C25  aromatic  1.390  0.020  1.390
 LH8  C23  C25  aromatic  1.388  0.020  1.388
 LH8  C10  H1   single    0.930  0.020  1.080
 LH8  C13  H2   single    0.930  0.020  1.080
 LH8  C15  H3   single    0.930  0.020  1.080
 LH8  C17  H4   single    0.970  0.020  1.090
 LH8  N01  H5   single    0.890  0.020  1.040
 LH8  N01  H6   single    0.890  0.020  1.040
 LH8  N05  H7   single    0.890  0.020  1.040
 LH8  C08  H8   single    0.930  0.020  1.080
 LH8  C19  H9   single    0.970  0.020  1.090
 LH8  C19  H10  single    0.970  0.020  1.090
 LH8  C23  H11  single    0.930  0.020  1.080
 LH8  C25  H12  single    0.930  0.020  1.080
 LH8  C27  H13  single    0.930  0.020  1.080
 LH8  C29  H14  single    0.930  0.020  1.080
 LH8  O33  H15  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
 LH8  H1   C10  C12  119.76  3.000
 LH8  H1   C10  C08  119.33  3.000
 LH8  C12  C10  C08  120.91  3.000
 LH8  H2   C13  C12  120.43  3.000
 LH8  H2   C13  C15  119.08  3.000
 LH8  C12  C13  C15  120.48  3.000
 LH8  H3   C15  C07  120.08  3.000
 LH8  H3   C15  C13  119.10  3.000
 LH8  C07  C15  C13  120.80  3.000
 LH8  H4   C17  O35  108.55  3.000
 LH8  H4   C17  C19  108.25  3.000
 LH8  O35  C17  C19  111.32  3.000
 LH8  H4   C17  C12  108.59  3.000
 LH8  C19  C17  C12  110.66  3.000
 LH8  O35  C17  C12  109.41  3.000
 LH8  C31  C22  C23  120.03  3.000
 LH8  C23  C22  C19  121.63  3.000
 LH8  C31  C22  C19  118.33  3.000
 LH8  H6   N01  H5   114.28  3.000
 LH8  H6   N01  C04  116.20  3.000
 LH8  H5   N01  C04  118.42  3.000
 LH8  H7   N05  C04  110.73  3.000
 LH8  C08  C07  C04  121.33  3.000
 LH8  C08  C07  C15  118.70  3.000
 LH8  C04  C07  C15  119.96  3.000
 LH8  H8   C08  C07  120.39  3.000
 LH8  H8   C08  C10  119.23  3.000
 LH8  C07  C08  C10  120.36  3.000
 LH8  C17  C12  C13  121.54  3.000
 LH8  C17  C12  C10  119.65  3.000
 LH8  C13  C12  C10  118.74  3.000
 LH8  H10  C19  H9   106.45  3.000
 LH8  H10  C19  C22  110.83  3.000
 LH8  H9   C19  C22  109.86  3.000
 LH8  H10  C19  C17  108.86  3.000
 LH8  H9   C19  C17  109.18  3.000
 LH8  C22  C19  C17  111.52  3.000
 LH8  H11  C23  C25  119.89  3.000
 LH8  H11  C23  C22  119.97  3.000
 LH8  C25  C23  C22  120.14  3.000
 LH8  H12  C25  C27  119.91  3.000
 LH8  H12  C25  C23  119.81  3.000
 LH8  C27  C25  C23  120.28  3.000
 LH8  H13  C27  C29  120.30  3.000
 LH8  H13  C27  C25  120.10  3.000
 LH8  C29  C27  C25  119.60  3.000
 LH8  H14  C29  C31  119.92  3.000
 LH8  H14  C29  C27  119.27  3.000
 LH8  C31  C29  C27  120.80  3.000
 LH8  B32  C31  C29  123.90  3.000
 LH8  C29  C31  C22  119.14  3.000
 LH8  B32  C31  C22  116.96  3.000
 LH8  O35  B32  O33  119.68  3.000
 LH8  O35  B32  C31  119.47  3.000
 LH8  O33  B32  C31  120.85  3.000
 LH8  H15  O33  B32  114.15  3.000
 LH8  B32  O35  C17  119.91  3.000
 LH8  C07  C04  N05  124.57  3.000
 LH8  C07  C04  N01  114.89  3.000
 LH8  N05  C04  N01  120.51  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
 LH8  CONST_01  C15  C07  C08  C10    0.00   0.0  0
 LH8  CONST_02  C15  C13  C12  C10    0.00   0.0  0
 LH8  CONST_03  C08  C10  C12  C13    0.00   0.0  0
 LH8  CONST_04  C08  C07  C15  C13    0.00   0.0  0
 LH8  CONST_05  C27  C29  C31  C22    0.00   0.0  0
 LH8  CONST_06  C27  C25  C23  C22    0.00   0.0  0
 LH8  CONST_07  C12  C10  C08  C07    0.00   0.0  0
 LH8  CONST_08  C12  C13  C15  C07    0.00   0.0  0
 LH8  CONST_09  C29  C31  C22  C23    0.00   0.0  0
 LH8  CONST_10  C29  C27  C25  C23    0.00   0.0  0
 LH8  CONST_11  C31  C29  C27  C25    0.00   0.0  0
 LH8  CONST_12  C31  C22  C23  C25    0.00   0.0  0
 LH8  CONST_13  C17  C12  C13  C15  180.00   0.0  0
 LH8  CONST_14  C08  C10  C12  C17  180.00   0.0  0
 LH8  CONST_15  C04  C07  C08  C10  180.00   0.0  0
 LH8  CONST_16  C04  C07  C15  C13  180.00   0.0  0
 LH8  CONST_17  H2   C13  C12  C10  180.00   0.0  0
 LH8  CONST_18  H1   C10  C12  C13  180.00   0.0  0
 LH8  CONST_19  H8   C08  C07  C15  180.00   0.0  0
 LH8  CONST_20  H14  C29  C31  C22  180.00   0.0  0
 LH8  CONST_21  H12  C25  C23  C22  180.00   0.0  0
 LH8  CONST_22  H3   C15  C07  C08  180.00   0.0  0
 LH8  CONST_23  H11  C23  C22  C19    0.00   0.0  0
 LH8  CONST_24  H13  C27  C25  C23  180.00   0.0  0
 LH8  CONST_25  H7   N05  C04  C07    0.00   0.0  0
 LH8  CONST_27  H6   N01  C04  C07  180.00   0.0  0
 LH8  Var_01    C31  B32  O35  C17   -7.42  30.0  1
 LH8  Var_02    C31  C22  C19  C17   34.68  30.0  1
 LH8  Var_03    O35  B32  C31  C22  -14.51  30.0  1
 LH8  Var_04    N05  C04  C07  C15   35.39  30.0  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
 LH8  chir_01  C17  O35  C12  C19  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
 LH8  plan-1  C10  0.020
 LH8  plan-1  C13  0.020
 LH8  plan-1  C15  0.020
 LH8  plan-1  C17  0.020
 LH8  plan-1  C07  0.020
 LH8  plan-1  C08  0.020
 LH8  plan-1  C12  0.020
 LH8  plan-1  H1   0.020
 LH8  plan-1  H2   0.020
 LH8  plan-1  H3   0.020
 LH8  plan-1  H8   0.020
 LH8  plan-1  C04  0.020
 LH8  plan-2  C22  0.020
 LH8  plan-2  C19  0.020
 LH8  plan-2  C23  0.020
 LH8  plan-2  C25  0.020
 LH8  plan-2  C27  0.020
 LH8  plan-2  C29  0.020
 LH8  plan-2  C31  0.020
 LH8  plan-2  B32  0.020
 LH8  plan-2  H11  0.020
 LH8  plan-2  H12  0.020
 LH8  plan-2  H13  0.020
 LH8  plan-2  H14  0.020
 LH8  plan-3  N01  0.020
 LH8  plan-3  N05  0.020
 LH8  plan-3  C07  0.020
 LH8  plan-3  H5   0.020
 LH8  plan-3  H6   0.020
 LH8  plan-3  H7   0.020
 LH8  plan-3  C04  0.020

