# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:35:34 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2
#
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
 BON  BON  'N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfuric diamide'  ligand  39  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BON
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
 BON  B     B  B     0   0.608   2.0928  -0.0834  -0.1095
 BON  C1    C  CR6   0   0.352  -2.2324  -0.5138   0.3125
 BON  N1    N  NC2   0  -0.883  -4.5017   1.3374  -1.0597
 BON  O1    O  OS    0  -0.649  -6.0032  -0.2497   0.1371
 BON  S1    S  S     0   1.485  -4.7622   0.4730   0.3038
 BON  C2    C  CR16  0  -0.317  -1.4599  -1.5622  -0.1911
 BON  N2    N  NC1   0  -0.845  -3.6110  -0.7241   0.4382
 BON  O2    O  OS    0  -0.650  -4.5812   1.3922   1.4068
 BON  C3    C  CR16  0  -0.304  -0.0902  -1.4253  -0.3097
 BON  O3    O  O2    0  -0.486   2.7695   1.0595   0.1962
 BON  C4    C  CR6   0  -0.115   0.5600  -0.2401   0.0463
 BON  O4    O  O2    0  -0.486   2.9069  -1.0731  -0.5734
 BON  C5    C  CR16  0  -0.303  -0.2310   0.7959   0.5440
 BON  C6    C  CR16  0  -0.323  -1.6036   0.6721   0.6918
 BON  C7    C  CT    0   0.198   4.1165   0.9089  -0.2958
 BON  C8    C  CT    0   0.193   4.2684  -0.6447  -0.3710
 BON  C9    C  CH3   0  -0.681   5.0818   1.5917   0.6556
 BON  C10   C  CH3   0  -0.684   4.1815   1.5844  -1.6617
 BON  C11   C  CH3   0  -0.679   5.1285  -1.1435  -1.5184
 BON  C12   C  CH3   0  -0.682   4.7550  -1.2635   0.9361
 BON  HN1   H  HNC2  0   0.422  -3.7060   1.9635  -1.0255
 BON  HN1A  H  HNC2  0   0.424  -4.5175   0.7883  -1.9117
 BON  H2    H  HCR6  0   0.273  -1.9390  -2.4855  -0.4939
 BON  HN2   H  HNC1  0   0.428  -3.9423  -1.6038   0.0594
 BON  H3    H  HCR6  0   0.260   0.4760  -2.2622  -0.6992
 BON  H5    H  HCR6  0   0.260   0.2269   1.7312   0.8414
 BON  H6    H  HCR6  0   0.282  -2.1580   1.4948   1.1196
 BON  H9    H  HCH3  0   0.245   4.9531   1.2629   1.6856
 BON  H9A   H  HCH3  0   0.235   6.1121   1.3890   0.3610
 BON  H9B   H  HCH3  0   0.245   4.9396   2.6726   0.6266
 BON  H10   H  HCH3  0   0.247   3.8776   2.6275  -1.5676
 BON  H10A  H  HCH3  0   0.238   5.1971   1.5731  -2.0575
 BON  H10B  H  HCH3  0   0.240   3.5268   1.1089  -2.3938
 BON  H11   H  HCH3  0   0.245   4.7580  -0.8231  -2.4909
 BON  H11A  H  HCH3  0   0.234   6.1531  -0.7847  -1.4116
 BON  H11B  H  HCH3  0   0.244   5.1630  -2.2337  -1.5136
 BON  H12   H  HCH3  0   0.246   4.6726  -2.3495   0.8801
 BON  H12A  H  HCH3  0   0.238   5.8017  -1.0206   1.1192
 BON  H12B  H  HCH3  0   0.240   4.1762  -0.9290   1.7986

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
 BON  O4   B     single    1.363  0.020  1.363
 BON  O3   B     single    1.363  0.020  1.363
 BON  B    C4    single    1.549  0.020  1.549
 BON  C6   C1    aromatic  1.395  0.020  1.395
 BON  C2   C1    aromatic  1.396  0.020  1.396
 BON  C1   N2    single    1.400  0.020  1.400
 BON  N1   S1    single    1.635  0.020  1.635
 BON  N1   HN1   single    0.890  0.020  1.040
 BON  N1   HN1A  single    0.890  0.020  1.040
 BON  O1   S1    double    1.446  0.020  1.446
 BON  N2   S1    single    1.666  0.020  1.666
 BON  S1   O2    double    1.447  0.020  1.447
 BON  C3   C2    aromatic  1.382  0.020  1.382
 BON  C2   H2    single    0.930  0.020  1.080
 BON  N2   HN2   single    0.890  0.020  1.040
 BON  C4   C3    aromatic  1.398  0.020  1.398
 BON  C3   H3    single    0.930  0.020  1.080
 BON  C7   O3    single    1.442  0.020  1.442
 BON  C4   C5    aromatic  1.395  0.020  1.395
 BON  C8   O4    single    1.442  0.020  1.442
 BON  C5   C6    aromatic  1.386  0.020  1.386
 BON  C5   H5    single    0.930  0.020  1.080
 BON  C6   H6    single    0.930  0.020  1.080
 BON  C9   C7    single    1.518  0.020  1.518
 BON  C8   C7    single    1.563  0.020  1.563
 BON  C7   C10   single    1.525  0.020  1.525
 BON  C12  C8    single    1.526  0.020  1.526
 BON  C8   C11   single    1.518  0.020  1.518
 BON  C9   H9    single    0.970  0.020  1.090
 BON  C9   H9A   single    0.970  0.020  1.090
 BON  C9   H9B   single    0.970  0.020  1.090
 BON  C10  H10   single    0.970  0.020  1.090
 BON  C10  H10A  single    0.970  0.020  1.090
 BON  C10  H10B  single    0.970  0.020  1.090
 BON  C11  H11   single    0.970  0.020  1.090
 BON  C11  H11A  single    0.970  0.020  1.090
 BON  C11  H11B  single    0.970  0.020  1.090
 BON  C12  H12   single    0.970  0.020  1.090
 BON  C12  H12A  single    0.970  0.020  1.090
 BON  C12  H12B  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
 BON  O4    B    C4    123.50  3.000
 BON  C4    B    O3    123.63  3.000
 BON  O4    B    O3    112.87  3.000
 BON  C6    C1   N2    123.17  3.000
 BON  N2    C1   C2    117.66  3.000
 BON  C6    C1   C2    119.15  3.000
 BON  HN1A  N1   HN1   112.04  3.000
 BON  HN1A  N1   S1    114.33  3.000
 BON  HN1   N1   S1    115.06  3.000
 BON  O2    S1   N2    107.97  3.000
 BON  O2    S1   O1    120.85  3.000
 BON  N2    S1   O1    104.08  3.000
 BON  O2    S1   N1    106.25  3.000
 BON  N2    S1   N1    109.69  3.000
 BON  O1    S1   N1    107.75  3.000
 BON  H2    C2   C3    119.92  3.000
 BON  H2    C2   C1    119.74  3.000
 BON  C3    C2   C1    120.33  3.000
 BON  HN2   N2   S1    111.57  3.000
 BON  HN2   N2   C1    114.75  3.000
 BON  S1    N2   C1    124.41  3.000
 BON  H3    C3   C4    120.24  3.000
 BON  H3    C3   C2    118.20  3.000
 BON  C4    C3   C2    121.55  3.000
 BON  C7    O3   B     107.44  3.000
 BON  C5    C4   C3    117.18  3.000
 BON  C5    C4   B     121.45  3.000
 BON  C3    C4   B     121.37  3.000
 BON  C8    O4   B     107.49  3.000
 BON  H5    C5   C6    117.81  3.000
 BON  H5    C5   C4    119.97  3.000
 BON  C6    C5   C4    122.21  3.000
 BON  H6    C6   C5    118.84  3.000
 BON  H6    C6   C1    121.58  3.000
 BON  C5    C6   C1    119.56  3.000
 BON  C10   C7   C9    109.58  3.000
 BON  C10   C7   C8    113.15  3.000
 BON  C9    C7   C8    114.55  3.000
 BON  C10   C7   O3    107.41  3.000
 BON  C8    C7   O3    102.18  3.000
 BON  C9    C7   O3    109.46  3.000
 BON  C12   C8   C11   109.49  3.000
 BON  C11   C8   C7    114.71  3.000
 BON  C12   C8   C7    113.14  3.000
 BON  C11   C8   O4    109.35  3.000
 BON  C12   C8   O4    107.51  3.000
 BON  C7    C8   O4    102.14  3.000
 BON  H9B   C9   H9A   107.47  3.000
 BON  H9B   C9   H9    108.00  3.000
 BON  H9A   C9   H9    108.13  3.000
 BON  H9B   C9   C7    110.26  3.000
 BON  H9A   C9   C7    110.36  3.000
 BON  H9    C9   C7    112.46  3.000
 BON  H10B  C10  H10A  108.11  3.000
 BON  H10B  C10  H10   107.91  3.000
 BON  H10A  C10  H10   107.52  3.000
 BON  H10B  C10  C7    112.47  3.000
 BON  H10A  C10  C7    111.11  3.000
 BON  H10   C10  C7    109.54  3.000
 BON  H11B  C11  H11A  107.38  3.000
 BON  H11B  C11  H11   107.99  3.000
 BON  H11A  C11  H11   108.08  3.000
 BON  H11B  C11  C8    110.05  3.000
 BON  H11A  C11  C8    110.49  3.000
 BON  H11   C11  C8    112.68  3.000
 BON  H12B  C12  H12A  107.95  3.000
 BON  H12B  C12  H12   107.80  3.000
 BON  H12A  C12  H12   107.64  3.000
 BON  H12B  C12  C8    112.56  3.000
 BON  H12A  C12  C8    111.08  3.000
 BON  H12   C12  C8    109.62  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
 BON  CONST_01  C4   C5   C6  C1    0.00   0.0  0
 BON  CONST_02  C4   C3   C2  C1    0.00   0.0  0
 BON  CONST_03  C5   C6   C1  C2    0.00   0.0  0
 BON  CONST_04  C5   C4   C3  C2    0.00   0.0  0
 BON  CONST_05  C6   C1   C2  C3    0.00   0.0  0
 BON  CONST_06  C6   C5   C4  C3    0.00   0.0  0
 BON  CONST_07  C2   C3   C4  B   180.00   0.0  0
 BON  CONST_08  C6   C5   C4  B   180.00   0.0  0
 BON  CONST_09  C5   C6   C1  N2  180.00   0.0  0
 BON  CONST_10  C3   C2   C1  N2  180.00   0.0  0
 BON  CONST_11  H3   C3   C4  B     0.00   0.0  0
 BON  CONST_12  H5   C5   C4  B     0.00   0.0  0
 BON  CONST_13  H6   C6   C1  C2  180.00   0.0  0
 BON  CONST_14  H2   C2   C3  C4  180.00   0.0  0
 BON  CONST_17  HN2  N2   C1  C2    0.00   0.0  0
 BON  Var_01    C7   C8   O4  B   -22.80  30.0  1
 BON  Var_02    C8   C7   O3  B   -22.85  30.0  1
 BON  Var_03    O4   B    C4  C3   -1.11  30.0  1
 BON  Var_04    O4   C8   C7  O3   27.49  30.0  1
 BON  Var_05    H9   C9   C7  O3   52.62  30.0  3
 BON  Var_06    H10  C10  C7  O3   57.00  30.0  3
 BON  Var_07    H12  C12  C8  O4   58.04  30.0  3
 BON  Var_08    H11  C11  C8  O4   55.98  30.0  3
 BON  Var_09    N1   S1   N2  C1   49.79  30.0  3
 BON  Var_10    HN1  N1   S1  O1  173.94  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
 BON  plan-1  B    0.020
 BON  plan-1  C1   0.020
 BON  plan-1  C2   0.020
 BON  plan-1  N2   0.020
 BON  plan-1  C3   0.020
 BON  plan-1  C4   0.020
 BON  plan-1  C5   0.020
 BON  plan-1  C6   0.020
 BON  plan-1  H2   0.020
 BON  plan-1  H3   0.020
 BON  plan-1  H5   0.020
 BON  plan-1  H6   0.020
 BON  plan-2  C1   0.020
 BON  plan-2  S1   0.020
 BON  plan-2  N2   0.020
 BON  plan-2  HN2  0.020

