# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:56:20 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: {4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2
#
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
 JW8  JW8  '{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid'  ligand  28  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JW8
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
 JW8  C1   C  CR6   0  -0.201  -0.0527  -0.4715   0.0023
 JW8  C2   C  CR16  0  -0.216   0.6157  -0.3767   1.2147
 JW8  C3   C  CR16  0  -0.312   1.9895  -0.1904   1.2104
 JW8  C4   C  CR6   0  -0.068   2.7103  -0.1004   0.0175
 JW8  C5   C  CR16  0  -0.312   2.0043  -0.2034  -1.1834
 JW8  C6   C  CR16  0  -0.214   0.6307  -0.3887  -1.2027
 JW8  B7   B  B     0   0.521   4.2724   0.0993   0.0257
 JW8  O8   O  OH1   0  -0.631   4.8860   0.1705   1.2354
 JW8  O9   O  OH1   0  -0.631   4.8968   0.1840  -1.1778
 JW8  S10  S  S     0   1.391  -1.8152  -0.6720  -0.0100
 JW8  N11  N  N     0  -0.598  -2.3819   0.8658  -0.0348
 JW8  C12  C  C     0  -0.244  -3.1320   1.5151   1.0537
 JW8  C13  C  C     0  -0.522  -3.8155   2.3827  -0.0174
 JW8  C14  C  C     0  -0.243  -3.2339   1.4432  -1.0886
 JW8  O15  O  OS    0  -0.654  -2.1788  -1.3041  -1.2704
 JW8  O16  O  OS    0  -0.652  -2.1937  -1.2878   1.2543
 JW8  H1   H  HCR6  0   0.278   0.0829  -0.4533   2.1529
 JW8  H2   H  HCR6  0   0.265   2.5018  -0.1194   2.1611
 JW8  H3   H  HCR6  0   0.265   2.5284  -0.1441  -2.1285
 JW8  H4   H  HCR6  0   0.278   0.1098  -0.4750  -2.1467
 JW8  H5   H  HOH1  0   0.486   5.8412   0.2863   1.2179
 JW8  H6   H  HOH1  0   0.486   5.8521   0.2960  -1.1503
 JW8  H7   H  H     0   0.248  -3.8162   0.8436   1.5732
 JW8  H8   H  H     0   0.253  -2.5022   2.0269   1.7802
 JW8  H9   H  H     0   0.262  -4.9002   2.4256   0.0333
 JW8  H10  H  H     0   0.262  -3.4143   3.3922  -0.0708
 JW8  H11  H  H     0   0.253  -2.6756   1.9047  -1.9018
 JW8  H12  H  H     0   0.247  -3.9629   0.7441  -1.4994

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
 JW8  C12  C13  single    1.539  0.020  1.539
 JW8  C12  N11  single    1.473  0.020  1.473
 JW8  O15  S10  double    1.456  0.020  1.456
 JW8  C13  C14  single    1.539  0.020  1.539
 JW8  N11  S10  single    1.639  0.020  1.639
 JW8  N11  C14  single    1.473  0.020  1.473
 JW8  C6   C5   aromatic  1.386  0.020  1.386
 JW8  C6   C1   aromatic  1.388  0.020  1.388
 JW8  S10  C1   single    1.774  0.020  1.774
 JW8  S10  O16  double    1.456  0.020  1.456
 JW8  C5   C4   aromatic  1.397  0.020  1.397
 JW8  C1   C2   aromatic  1.388  0.020  1.388
 JW8  O9   B7   single    1.358  0.020  1.358
 JW8  C4   B7   single    1.575  0.020  1.575
 JW8  C4   C3   aromatic  1.397  0.020  1.397
 JW8  C2   C3   aromatic  1.386  0.020  1.386
 JW8  B7   O8   single    1.358  0.020  1.358
 JW8  C2   H1   single    0.930  0.020  1.080
 JW8  C3   H2   single    0.930  0.020  1.080
 JW8  C5   H3   single    0.930  0.020  1.080
 JW8  C6   H4   single    0.930  0.020  1.080
 JW8  O8   H5   single    0.850  0.020  0.980
 JW8  O9   H6   single    0.850  0.020  0.980
 JW8  C12  H7   single    0.970  0.020  1.090
 JW8  C12  H8   single    0.970  0.020  1.090
 JW8  C13  H9   single    0.970  0.020  1.090
 JW8  C13  H10  single    0.970  0.020  1.090
 JW8  C14  H11  single    0.970  0.020  1.090
 JW8  C14  H12  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
 JW8  S10  C1   C6   119.34  3.000
 JW8  S10  C1   C2   119.49  3.000
 JW8  C6   C1   C2   121.16  3.000
 JW8  H1   C2   C3   120.02  3.000
 JW8  H1   C2   C1   121.05  3.000
 JW8  C3   C2   C1   118.93  3.000
 JW8  H2   C3   C4   120.12  3.000
 JW8  H2   C3   C2   118.36  3.000
 JW8  C4   C3   C2   121.52  3.000
 JW8  B7   C4   C5   121.01  3.000
 JW8  B7   C4   C3   121.04  3.000
 JW8  C5   C4   C3   117.95  3.000
 JW8  H3   C5   C6   118.36  3.000
 JW8  H3   C5   C4   120.13  3.000
 JW8  C6   C5   C4   121.51  3.000
 JW8  H4   C6   C5   120.00  3.000
 JW8  H4   C6   C1   121.06  3.000
 JW8  C5   C6   C1   118.94  3.000
 JW8  O9   B7   O8   125.32  3.000
 JW8  O8   B7   C4   117.35  3.000
 JW8  O9   B7   C4   117.34  3.000
 JW8  H5   O8   B7   116.00  3.000
 JW8  H6   O9   B7   116.00  3.000
 JW8  O16  S10  O15  120.19  3.000
 JW8  O16  S10  N11  108.66  3.000
 JW8  O15  S10  N11  107.93  3.000
 JW8  O16  S10  C1   107.46  3.000
 JW8  N11  S10  C1   103.75  3.000
 JW8  O15  S10  C1   107.65  3.000
 JW8  C14  N11  C12   93.51  3.000
 JW8  C14  N11  S10  125.35  3.000
 JW8  C12  N11  S10  125.35  3.000
 JW8  H8   C12  H7   109.54  3.000
 JW8  H8   C12  C13  117.14  3.000
 JW8  H7   C12  C13  113.59  3.000
 JW8  H8   C12  N11  113.93  3.000
 JW8  H7   C12  N11  113.59  3.000
 JW8  C13  C12  N11   87.73  3.000
 JW8  H10  C13  H9   109.50  3.000
 JW8  H10  C13  C14  113.14  3.000
 JW8  H9   C13  C14  115.71  3.000
 JW8  H10  C13  C12  113.19  3.000
 JW8  H9   C13  C12  115.67  3.000
 JW8  C14  C13  C12   88.42  3.000
 JW8  H12  C14  H11  109.46  3.000
 JW8  H12  C14  C13  113.64  3.000
 JW8  H11  C14  C13  117.06  3.000
 JW8  H12  C14  N11  113.88  3.000
 JW8  H11  C14  N11  113.81  3.000
 JW8  C13  C14  N11   87.70  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
 JW8  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 JW8  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 JW8  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 JW8  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 JW8  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 JW8  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 JW8  CONST_07  B7   C4   C3   C2    180.00   0.0  0
 JW8  CONST_08  S10  C1   C2   C3    180.00   0.0  0
 JW8  CONST_09  S10  C1   C6   C5    180.00   0.0  0
 JW8  CONST_10  B7   C4   C5   C6    180.00   0.0  0
 JW8  CONST_11  H3   C5   C6   C1    180.00   0.0  0
 JW8  CONST_12  H2   C3   C2   C1    180.00   0.0  0
 JW8  CONST_13  H4   C6   C1   C2    180.00   0.0  0
 JW8  CONST_14  H1   C2   C3   C4    180.00   0.0  0
 JW8  Var_01    C14  C13  C12  N11    11.96  30.0  1
 JW8  Var_02    C12  N11  S10  C1   -113.31  30.0  2
 JW8  Var_03    N11  S10  C1   C2     89.91  30.0  2
 JW8  Var_04    O9   B7   C4   C3   -179.66  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
 JW8  plan-1  C1   0.020
 JW8  plan-1  C2   0.020
 JW8  plan-1  C3   0.020
 JW8  plan-1  C4   0.020
 JW8  plan-1  C5   0.020
 JW8  plan-1  C6   0.020
 JW8  plan-1  B7   0.020
 JW8  plan-1  S10  0.020
 JW8  plan-1  H1   0.020
 JW8  plan-1  H2   0.020
 JW8  plan-1  H3   0.020
 JW8  plan-1  H4   0.020

