# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 05:15:34 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1
#
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
 J4W  J4W  'tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate'  ligand  34  18  .  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_J4W
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
 J4W  O9   O  O     0  -0.493  -1.5165  -1.2661   0.1436
 J4W  C8   C  C     0   0.757  -1.7939  -0.0886   0.1026
 J4W  O11  O  O2    0  -0.502  -3.0179   0.4279   0.1168
 J4W  C12  C  CT    0   0.187  -4.2208  -0.3895   0.1561
 J4W  C15  C  CH3   0  -0.671  -4.2838  -1.2125   1.4366
 J4W  C14  C  CH3   0  -0.659  -5.3361   0.6485   0.1551
 J4W  C13  C  CH3   0  -0.672  -4.3266  -1.2623  -1.0879
 J4W  N1   N  NH1   0  -0.767  -0.8909   0.9290   0.0362
 J4W  C5   C  CR6   0   0.383   0.5023   0.8457  -0.0267
 J4W  C6   C  CR16  0  -0.352   1.1753   2.0286  -0.3714
 J4W  C7   C  CR16  0  -0.276   2.5554   2.0866  -0.4438
 J4W  C2   C  CR56  0  -0.053   3.2803   0.9363  -0.1714
 J4W  C4   C  CR16  0  -0.418   1.2412  -0.3033   0.2496
 J4W  C3   C  CR56  0  -0.070   2.6281  -0.2421   0.1694
 J4W  B9   B  B     0   0.513   3.7725  -1.2664   0.4000
 J4W  O10  O  OH1   0  -0.614   3.6625  -2.5640   0.7547
 J4W  O8   O  O     0  -0.475   4.9700  -0.6320   0.1835
 J4W  C1   C  CH2   0  -0.175   4.7663   0.7301  -0.1742
 J4W  H1   H  HCH3  0   0.236  -4.1637  -0.5781   2.3164
 J4W  H2   H  HCH3  0   0.236  -5.2653  -1.6838   1.5041
 J4W  H3   H  HCH3  0   0.247  -3.5351  -2.0009   1.4675
 J4W  H4   H  HCH3  0   0.239  -5.2992   1.2694  -0.7410
 J4W  H5   H  HCH3  0   0.232  -6.3036   0.1478   0.1762
 J4W  H6   H  HCH3  0   0.239  -5.2749   1.2971   1.0299
 J4W  H7   H  HCH3  0   0.247  -3.5760  -2.0493  -1.1148
 J4W  H8   H  HCH3  0   0.237  -5.3077  -1.7389  -1.1030
 J4W  H9   H  HCH3  0   0.237  -4.2405  -0.6625  -1.9955
 J4W  H10  H  HNH1  0   0.412  -1.2758   1.8580  -0.0485
 J4W  H11  H  HCR6  0   0.273   0.5968   2.9194  -0.5885
 J4W  H12  H  HCR6  0   0.257   3.0403   3.0168  -0.7126
 J4W  H13  H  HCR6  0   0.275   0.7549  -1.2248   0.5275
 J4W  H14  H  HOH1  0   0.491   4.5031  -3.0222   0.8598
 J4W  H15  H  HCH2  0   0.249   5.2103   0.9208  -1.1552
 J4W  H16  H  HCH2  0   0.249   5.2747   1.3766   0.5462

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
 J4W  C14  C12  single    1.524  0.020  1.524
 J4W  C15  C12  single    1.523  0.020  1.523
 J4W  C13  C12  single    1.523  0.020  1.523
 J4W  C12  O11  single    1.455  0.020  1.455
 J4W  O11  C8   single    1.329  0.020  1.329
 J4W  O9   C8   double    1.210  0.020  1.210
 J4W  C8   N1   single    1.362  0.020  1.362
 J4W  N1   C5   single    1.397  0.020  1.397
 J4W  C5   C4   aromatic  1.394  0.020  1.394
 J4W  C5   C6   aromatic  1.404  0.020  1.404
 J4W  C4   C3   aromatic  1.390  0.020  1.390
 J4W  C6   C7   aromatic  1.383  0.020  1.383
 J4W  O10  B9   single    1.350  0.020  1.350
 J4W  C3   B9   single    1.553  0.020  1.553
 J4W  C3   C2   aromatic  1.389  0.020  1.389
 J4W  B9   O8   single    1.372  0.020  1.372
 J4W  C7   C2   aromatic  1.387  0.020  1.387
 J4W  C2   C1   single    1.500  0.020  1.500
 J4W  O8   C1   single    1.423  0.020  1.423
 J4W  C15  H1   single    0.970  0.020  1.090
 J4W  C15  H2   single    0.970  0.020  1.090
 J4W  C15  H3   single    0.970  0.020  1.090
 J4W  C14  H4   single    0.970  0.020  1.090
 J4W  C14  H5   single    0.970  0.020  1.090
 J4W  C14  H6   single    0.970  0.020  1.090
 J4W  C13  H7   single    0.970  0.020  1.090
 J4W  C13  H8   single    0.970  0.020  1.090
 J4W  C13  H9   single    0.970  0.020  1.090
 J4W  N1   H10  single    0.860  0.020  1.020
 J4W  C6   H11  single    0.930  0.020  1.080
 J4W  C7   H12  single    0.930  0.020  1.080
 J4W  C4   H13  single    0.930  0.020  1.080
 J4W  O10  H14  single    0.850  0.020  0.980
 J4W  C1   H15  single    0.970  0.020  1.090
 J4W  C1   H16  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
 J4W  N1   C8   O11  108.72  3.000
 J4W  N1   C8   O9   125.20  3.000
 J4W  O11  C8   O9   126.08  3.000
 J4W  C12  O11  C8   122.93  3.000
 J4W  C13  C12  C14  109.82  3.000
 J4W  C13  C12  C15  111.96  3.000
 J4W  C14  C12  C15  109.78  3.000
 J4W  C13  C12  O11  110.93  3.000
 J4W  C15  C12  O11  111.12  3.000
 J4W  C14  C12  O11  102.85  3.000
 J4W  H3   C15  H2   107.72  3.000
 J4W  H3   C15  H1   108.83  3.000
 J4W  H2   C15  H1   107.47  3.000
 J4W  H3   C15  C12  112.76  3.000
 J4W  H2   C15  C12  108.82  3.000
 J4W  H1   C15  C12  111.04  3.000
 J4W  H6   C14  H5   107.91  3.000
 J4W  H6   C14  H4   108.57  3.000
 J4W  H5   C14  H4   107.91  3.000
 J4W  H6   C14  C12  111.32  3.000
 J4W  H5   C14  C12  109.69  3.000
 J4W  H4   C14  C12  111.32  3.000
 J4W  H9   C13  H8   107.43  3.000
 J4W  H9   C13  H7   108.82  3.000
 J4W  H8   C13  H7   107.71  3.000
 J4W  H9   C13  C12  111.03  3.000
 J4W  H8   C13  C12  108.91  3.000
 J4W  H7   C13  C12  112.75  3.000
 J4W  H10  N1   C5   115.56  3.000
 J4W  H10  N1   C8   116.04  3.000
 J4W  C5   N1   C8   128.23  3.000
 J4W  C4   C5   C6   119.29  3.000
 J4W  C6   C5   N1   116.03  3.000
 J4W  C4   C5   N1   124.67  3.000
 J4W  H11  C6   C7   119.18  3.000
 J4W  H11  C6   C5   119.06  3.000
 J4W  C7   C6   C5   121.77  3.000
 J4W  H12  C7   C2   121.82  3.000
 J4W  H12  C7   C6   119.72  3.000
 J4W  C2   C7   C6   118.46  3.000
 J4W  C1   C2   C3   110.42  3.000
 J4W  C1   C2   C7   129.16  3.000
 J4W  C3   C2   C7   120.42  3.000
 J4W  H13  C4   C3   120.15  3.000
 J4W  H13  C4   C5   121.10  3.000
 J4W  C3   C4   C5   118.75  3.000
 J4W  B9   C3   C4   134.21  3.000
 J4W  B9   C3   C2   104.47  3.000
 J4W  C4   C3   C2   121.32  3.000
 J4W  O8   B9   O10  123.85  3.000
 J4W  O8   B9   C3   108.34  3.000
 J4W  O10  B9   C3   127.81  3.000
 J4W  H14  O10  B9   114.52  3.000
 J4W  C1   O8   B9   110.93  3.000
 J4W  H16  C1   H15  107.41  3.000
 J4W  H16  C1   O8   109.49  3.000
 J4W  H15  C1   O8   109.53  3.000
 J4W  H16  C1   C2   112.22  3.000
 J4W  H15  C1   C2   112.33  3.000
 J4W  O8   C1   C2   105.83  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
 J4W  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 J4W  CONST_02  C2   C7   C6   C5      0.00   0.0  0
 J4W  CONST_03  C3   C4   C5   C6      0.00   0.0  0
 J4W  CONST_04  C3   C2   C7   C6      0.00   0.0  0
 J4W  CONST_05  C4   C5   C6   C7      0.00   0.0  0
 J4W  CONST_06  C4   C3   C2   C7      0.00   0.0  0
 J4W  CONST_07  C3   C4   C5   N1    180.00   0.0  0
 J4W  CONST_08  C7   C6   C5   N1    180.00   0.0  0
 J4W  CONST_09  H12  C7   C6   C5    180.00   0.0  0
 J4W  CONST_10  H13  C4   C5   C6    180.00   0.0  0
 J4W  CONST_11  H11  C6   C7   C2    180.00   0.0  0
 J4W  CONST_12  C4   C5   N1   C8      0.00   0.0  0
 J4W  CONST_13  C6   C5   N1   C8    180.00   0.0  0
 J4W  CONST_14  H10  N1   C5   C6      0.00   0.0  0
 J4W  CONST_15  C5   N1   C8   O9      0.00   0.0  0
 J4W  CONST_16  C5   N1   C8   O11   180.00   0.0  0
 J4W  Var_01    O8   C1   C2   C7    179.58  30.0  1
 J4W  Var_02    O8   B9   C3   C2     -0.02  30.0  1
 J4W  Var_03    C14  C12  O11  C8   -179.88  30.0  3
 J4W  Var_04    N1   C8   O11  C12   178.71  30.0  3
 J4W  Var_05    H4   C14  C12  O11    60.24  30.0  3
 J4W  Var_06    H1   C15  C12  O11    52.90  30.0  3
 J4W  Var_07    H7   C13  C12  O11    69.41  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
 J4W  plan-1  N1   0.020
 J4W  plan-1  C5   0.020
 J4W  plan-1  C6   0.020
 J4W  plan-1  C7   0.020
 J4W  plan-1  C2   0.020
 J4W  plan-1  C4   0.020
 J4W  plan-1  C3   0.020
 J4W  plan-1  B9   0.020
 J4W  plan-1  C1   0.020
 J4W  plan-1  H11  0.020
 J4W  plan-1  H12  0.020
 J4W  plan-1  H13  0.020
 J4W  plan-2  C8   0.020
 J4W  plan-2  N1   0.020
 J4W  plan-2  C5   0.020
 J4W  plan-2  H10  0.020
 J4W  plan-3  O9   0.020
 J4W  plan-3  C8   0.020
 J4W  plan-3  O11  0.020
 J4W  plan-3  N1   0.020

