# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 02:23:10 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2
#
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
 0NE  0NE  '[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid'  ligand  32  23  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0NE
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
 0NE  B03  B  B     0   0.539  -3.9583  -2.3644  -0.5440
 0NE  O04  O  OH1   0  -0.618  -3.8283  -3.6459  -0.9662
 0NE  O05  O  OH1   0  -0.618  -5.1386  -1.7057  -0.6712
 0NE  C06  C  CH2   0  -0.541  -2.6894  -1.6911   0.1395
 0NE  N07  N  NC1   0  -0.745  -2.8235  -0.2340   0.1540
 0NE  S08  S  S     0   1.375  -1.9365   0.6509   1.2125
 0NE  O09  O  OS    0  -0.638  -2.2653   2.0460   1.0076
 0NE  O10  O  OS    0  -0.636  -2.1277   0.0560   2.5223
 0NE  C11  C  CR6   0  -0.221  -0.2063   0.3816   0.7909
 0NE  C12  C  CR16  0  -0.213   0.4411  -0.5816   1.5496
 0NE  C13  C  CR16  0  -0.258   1.7688  -0.8984   1.3183
 0NE  C14  C  CR6   0   0.100   2.4684  -0.2416   0.3201
 0NE  C15  C  CR5   0   0.520   3.8696  -0.5264   0.0433
 0NE  N16  N  NR15  0  -0.504   4.6538  -1.3965   0.6844
 0NE  N17  N  N     0  -0.062   5.8574  -1.3677   0.1458
 0NE  N18  N  N     0  -0.131   5.8124  -0.5081  -0.7953
 0NE  N19  N  N     0  -0.335   4.6034   0.0337  -0.8910
 0NE  C20  C  CR16  0  -0.322   1.8205   0.7237  -0.4475
 0NE  C21  C  CR6   0  -0.136   0.4906   1.0412  -0.2345
 0NE  C22  C  CT    0   1.076  -0.1024   2.1167  -1.1127
 0NE  F23  F  F     0  -0.298  -0.2360   3.2717  -0.4634
 0NE  F24  F  F     0  -0.295   0.6700   2.3596  -2.1738
 0NE  F25  F  F     0  -0.313  -1.3008   1.7714  -1.5985
 0NE  H1   H  HOH1  0   0.490  -4.6403  -4.0317  -1.3126
 0NE  H2   H  HOH1  0   0.483  -5.1117  -0.8188  -0.2953
 0NE  H3   H  HCH2  0   0.280  -2.6678  -2.0468   1.1727
 0NE  H4   H  HCH2  0   0.265  -1.7524  -2.0153  -0.3249
 0NE  H5   H  HNC1  0   0.417  -2.8571   0.1934  -0.7640
 0NE  H6   H  HCR6  0   0.311  -0.0808  -1.0953   2.3428
 0NE  H7   H  HCR6  0   0.280   2.2313  -1.6574   1.9347
 0NE  H8   H  HNR5  0   0.456   4.4606  -2.0121   1.4626
 0NE  H9   H  HCR6  0   0.294   2.3844   1.2248  -1.2205

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
 0NE  N18  N19  aromatic  1.328  0.020  1.328
 0NE  N18  N17  aromatic  1.275  0.020  1.275
 0NE  N19  C15  aromatic  1.313  0.020  1.313
 0NE  N17  N16  aromatic  1.319  0.020  1.319
 0NE  C15  N16  aromatic  1.335  0.020  1.335
 0NE  C15  C14  single    1.456  0.020  1.456
 0NE  C13  C14  aromatic  1.385  0.020  1.385
 0NE  C13  C12  aromatic  1.384  0.020  1.384
 0NE  C14  C20  aromatic  1.393  0.020  1.393
 0NE  C12  C11  aromatic  1.387  0.020  1.387
 0NE  C20  C21  aromatic  1.384  0.020  1.384
 0NE  C11  C21  aromatic  1.404  0.020  1.404
 0NE  C11  S08  single    1.801  0.020  1.801
 0NE  O10  S08  double    1.451  0.020  1.451
 0NE  C21  C22  single    1.510  0.020  1.510
 0NE  S08  O09  double    1.448  0.020  1.448
 0NE  S08  N07  single    1.640  0.020  1.640
 0NE  C22  F24  single    1.335  0.020  1.335
 0NE  C22  F23  single    1.332  0.020  1.332
 0NE  C22  F25  single    1.338  0.020  1.338
 0NE  C06  N07  single    1.463  0.020  1.463
 0NE  C06  B03  single    1.591  0.020  1.591
 0NE  B03  O04  single    1.356  0.020  1.356
 0NE  B03  O05  single    1.358  0.020  1.358
 0NE  O04  H1   single    0.850  0.020  0.980
 0NE  O05  H2   single    0.850  0.020  0.980
 0NE  C06  H3   single    0.970  0.020  1.090
 0NE  C06  H4   single    0.970  0.020  1.090
 0NE  N07  H5   single    0.890  0.020  1.040
 0NE  C12  H6   single    0.930  0.020  1.080
 0NE  C13  H7   single    0.930  0.020  1.080
 0NE  N16  H8   single    0.860  0.020  1.020
 0NE  C20  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
 0NE  C06  B03  O05  121.89  3.000
 0NE  O05  B03  O04  120.86  3.000
 0NE  C06  B03  O04  117.22  3.000
 0NE  H1   O04  B03  114.18  3.000
 0NE  H2   O05  B03  112.69  3.000
 0NE  H4   C06  H3   106.72  3.000
 0NE  H4   C06  N07  112.18  3.000
 0NE  H3   C06  N07  108.46  3.000
 0NE  H4   C06  B03  112.03  3.000
 0NE  H3   C06  B03  106.51  3.000
 0NE  N07  C06  B03  110.65  3.000
 0NE  H5   N07  S08  112.02  3.000
 0NE  H5   N07  C06  114.47  3.000
 0NE  S08  N07  C06  119.61  3.000
 0NE  C11  S08  O10  106.05  3.000
 0NE  O10  S08  O09  119.53  3.000
 0NE  C11  S08  O09  109.21  3.000
 0NE  O09  S08  N07  107.80  3.000
 0NE  O10  S08  N07  106.86  3.000
 0NE  C11  S08  N07  106.72  3.000
 0NE  C21  C11  C12  119.61  3.000
 0NE  C21  C11  S08  125.27  3.000
 0NE  C12  C11  S08  115.11  3.000
 0NE  H6   C12  C13  118.53  3.000
 0NE  H6   C12  C11  120.46  3.000
 0NE  C13  C12  C11  121.02  3.000
 0NE  H7   C13  C14  121.85  3.000
 0NE  H7   C13  C12  118.38  3.000
 0NE  C14  C13  C12  119.77  3.000
 0NE  C20  C14  C15  118.57  3.000
 0NE  C20  C14  C13  119.40  3.000
 0NE  C15  C14  C13  122.03  3.000
 0NE  N19  C15  N16  106.94  3.000
 0NE  N16  C15  C14  126.95  3.000
 0NE  N19  C15  C14  126.11  3.000
 0NE  H8   N16  N17  120.13  3.000
 0NE  H8   N16  C15  130.86  3.000
 0NE  N17  N16  C15  109.00  3.000
 0NE  N18  N17  N16  106.49  3.000
 0NE  N19  N18  N17  111.11  3.000
 0NE  N18  N19  C15  106.46  3.000
 0NE  H9   C20  C21  120.36  3.000
 0NE  H9   C20  C14  118.23  3.000
 0NE  C21  C20  C14  121.41  3.000
 0NE  C22  C21  C20  116.83  3.000
 0NE  C22  C21  C11  124.36  3.000
 0NE  C20  C21  C11  118.79  3.000
 0NE  F25  C22  F24  106.06  3.000
 0NE  F25  C22  F23  108.12  3.000
 0NE  F24  C22  F23  106.73  3.000
 0NE  F25  C22  C21  112.27  3.000
 0NE  F23  C22  C21  111.93  3.000
 0NE  F24  C22  C21  111.39  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
 0NE  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 0NE  CONST_02  C14  C20  C21  C11     0.00   0.0  0
 0NE  CONST_03  C15  C14  C13  C12   180.00   0.0  0
 0NE  CONST_04  C20  C14  C13  C12     0.00   0.0  0
 0NE  CONST_05  C20  C21  C11  C12     0.00   0.0  0
 0NE  CONST_06  N19  C15  C14  C13   180.00   0.0  0
 0NE  CONST_07  N16  C15  C14  C13     0.00   0.0  0
 0NE  CONST_08  C21  C20  C14  C13     0.00   0.0  0
 0NE  CONST_09  C21  C11  C12  C13     0.00   0.0  0
 0NE  CONST_10  N18  N19  C15  C14   180.00   0.0  0
 0NE  CONST_11  N17  N16  C15  C14   180.00   0.0  0
 0NE  CONST_12  N17  N18  N19  C15     0.00   0.0  0
 0NE  CONST_13  N18  N17  N16  C15     0.00   0.0  0
 0NE  CONST_14  C21  C20  C14  C15   180.00   0.0  0
 0NE  CONST_15  N19  N18  N17  N16     0.00   0.0  0
 0NE  CONST_16  N18  N19  C15  N16     0.00   0.0  0
 0NE  CONST_17  C20  C14  C15  N16   180.00   0.0  0
 0NE  CONST_18  N19  C15  N16  N17     0.00   0.0  0
 0NE  CONST_19  C20  C14  C15  N19     0.00   0.0  0
 0NE  CONST_20  C13  C12  C11  S08   180.00   0.0  0
 0NE  CONST_21  C20  C21  C11  S08   180.00   0.0  0
 0NE  CONST_22  C22  C21  C11  C12   180.00   0.0  0
 0NE  CONST_23  C22  C21  C20  C14   180.00   0.0  0
 0NE  CONST_24  H7   C13  C12  C11   180.00   0.0  0
 0NE  CONST_25  H9   C20  C21  C11   180.00   0.0  0
 0NE  CONST_26  H8   N16  C15  C14     0.00   0.0  0
 0NE  CONST_27  H6   C12  C13  C14   180.00   0.0  0
 0NE  Var_01    C12  C11  S08  N07   -97.20  30.0  2
 0NE  Var_02    F24  C22  C21  C11  -166.45  30.0  2
 0NE  Var_03    C11  S08  N07  C06    62.74  30.0  1
 0NE  Var_04    S08  N07  C06  B03   159.64  30.0  3
 0NE  Var_05    N07  C06  B03  O04   162.12  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
 0NE  plan-1  C14  0.020
 0NE  plan-1  C15  0.020
 0NE  plan-1  N16  0.020
 0NE  plan-1  N17  0.020
 0NE  plan-1  N18  0.020
 0NE  plan-1  N19  0.020
 0NE  plan-1  H8   0.020
 0NE  plan-2  S08  0.020
 0NE  plan-2  C11  0.020
 0NE  plan-2  C12  0.020
 0NE  plan-2  C13  0.020
 0NE  plan-2  C14  0.020
 0NE  plan-2  C15  0.020
 0NE  plan-2  C20  0.020
 0NE  plan-2  C21  0.020
 0NE  plan-2  C22  0.020
 0NE  plan-2  H6   0.020
 0NE  plan-2  H7   0.020
 0NE  plan-2  H9   0.020

