# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 01:27:15 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CN[S](=O)(=O)c1ccc(cc1Cl)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
 0ND  0ND  '[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid'  ligand  29  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0ND
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
 0ND  B03  B   B     0   0.547   3.8043   2.1358   0.5364
 0ND  O04  O   OH1   0  -0.614   3.9568   3.2636   1.2783
 0ND  O05  O   OH1   0  -0.624   4.4659   1.9953  -0.6373
 0ND  C06  C   CH2   0  -0.547   2.8429   0.9583   1.0012
 0ND  N07  N   NC1   0  -0.732   2.9254  -0.1910   0.1083
 0ND  S08  S   S     0   1.391   1.9844  -1.4930   0.3805
 0ND  O09  O   OS    0  -0.645   2.2296  -2.4429  -0.6874
 0ND  O10  O   OS    0  -0.645   2.1758  -1.8922   1.7630
 0ND  C11  C   CR6   0  -0.148   0.2871  -0.9396   0.2609
 0ND  C12  C   CR16  0  -0.238  -0.5164  -1.0153   1.3909
 0ND  C13  C   CR16  0  -0.248  -1.8403  -0.6219   1.3394
 0ND  C14  C   CR6   0   0.057  -2.3779  -0.1455   0.1479
 0ND  C15  C   CR5   0   0.514  -3.7768   0.2609   0.1160
 0ND  N16  N   NR15  0  -0.503  -4.4866   0.6263  -0.9546
 0ND  N17  N   N     0  -0.063  -5.7157   0.9195  -0.5764
 0ND  N18  N   N     0  -0.132  -5.7577   0.7408   0.6858
 0ND  N19  N   N     0  -0.333  -4.5819   0.3342   1.1513
 0ND  C20  C   CR16  0  -0.218  -1.5763  -0.0559  -0.9854
 0ND  C21  C   CR6   0  -0.007  -0.2520  -0.4514  -0.9260
 0ND  CL2  CL  CL    0  -0.081   0.6994  -0.2911  -2.3542
 0ND  H1   H   HOH1  0   0.485   3.4452   3.2733   2.0926
 0ND  H2   H   HOH1  0   0.494   5.0248   2.7433  -0.8742
 0ND  H3   H   HCH2  0   0.280   3.1259   0.6479   2.0094
 0ND  H4   H   HCH2  0   0.263   1.8188   1.3509   1.0761
 0ND  H5   H   HNC1  0   0.412   3.0581   0.0090  -0.8753
 0ND  H6   H   HCR6  0   0.302  -0.1114  -1.3865   2.3210
 0ND  H7   H   HCR6  0   0.287  -2.4535  -0.6897   2.2267
 0ND  H8   H   HNR5  0   0.456  -4.2296   0.6863  -1.9301
 0ND  H9   H   HCR6  0   0.289  -1.9610   0.3229  -1.9227

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
 0ND  N18  N19  aromatic  1.328  0.020  1.328
 0ND  N18  N17  aromatic  1.275  0.020  1.275
 0ND  N19  C15  aromatic  1.314  0.020  1.314
 0ND  N17  N16  aromatic  1.319  0.020  1.319
 0ND  C15  N16  aromatic  1.336  0.020  1.336
 0ND  C15  C14  single    1.457  0.020  1.457
 0ND  C13  C14  aromatic  1.391  0.020  1.391
 0ND  C13  C12  aromatic  1.382  0.020  1.382
 0ND  C14  C20  aromatic  1.391  0.020  1.391
 0ND  C12  C11  aromatic  1.389  0.020  1.389
 0ND  C20  C21  aromatic  1.383  0.020  1.383
 0ND  C11  C21  aromatic  1.392  0.020  1.392
 0ND  C11  S08  single    1.789  0.020  1.789
 0ND  O09  S08  double    1.450  0.020  1.450
 0ND  C21  CL2  single    1.724  0.020  1.724
 0ND  S08  O10  double    1.452  0.020  1.452
 0ND  S08  N07  single    1.629  0.020  1.629
 0ND  C06  N07  single    1.458  0.020  1.458
 0ND  C06  B03  single    1.590  0.020  1.590
 0ND  B03  O04  single    1.359  0.020  1.359
 0ND  B03  O05  single    1.355  0.020  1.355
 0ND  O04  H1   single    0.850  0.020  0.980
 0ND  O05  H2   single    0.850  0.020  0.980
 0ND  C06  H3   single    0.970  0.020  1.090
 0ND  C06  H4   single    0.970  0.020  1.090
 0ND  N07  H5   single    0.890  0.020  1.040
 0ND  C12  H6   single    0.930  0.020  1.080
 0ND  C13  H7   single    0.930  0.020  1.080
 0ND  N16  H8   single    0.860  0.020  1.020
 0ND  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
 0ND  C06  B03  O05  118.16  3.000
 0ND  O05  B03  O04  120.30  3.000
 0ND  C06  B03  O04  121.54  3.000
 0ND  H1   O04  B03  114.27  3.000
 0ND  H2   O05  B03  114.57  3.000
 0ND  H4   C06  H3   106.26  3.000
 0ND  H4   C06  N07  112.09  3.000
 0ND  H3   C06  N07  109.07  3.000
 0ND  H4   C06  B03  108.59  3.000
 0ND  H3   C06  B03  108.89  3.000
 0ND  N07  C06  B03  111.76  3.000
 0ND  H5   N07  S08  113.32  3.000
 0ND  H5   N07  C06  116.54  3.000
 0ND  S08  N07  C06  119.67  3.000
 0ND  C11  S08  O10  105.89  3.000
 0ND  O10  S08  O09  119.93  3.000
 0ND  C11  S08  O09  108.29  3.000
 0ND  O10  S08  N07  107.62  3.000
 0ND  O09  S08  N07  107.62  3.000
 0ND  C11  S08  N07  106.83  3.000
 0ND  C21  C11  C12  119.27  3.000
 0ND  C21  C11  S08  122.20  3.000
 0ND  C12  C11  S08  118.53  3.000
 0ND  H6   C12  C13  119.28  3.000
 0ND  H6   C12  C11  120.16  3.000
 0ND  C13  C12  C11  120.56  3.000
 0ND  H7   C13  C14  120.35  3.000
 0ND  H7   C13  C12  119.67  3.000
 0ND  C14  C13  C12  119.97  3.000
 0ND  C20  C14  C15  121.16  3.000
 0ND  C20  C14  C13  119.81  3.000
 0ND  C15  C14  C13  119.03  3.000
 0ND  N19  C15  N16  106.90  3.000
 0ND  N16  C15  C14  127.17  3.000
 0ND  N19  C15  C14  125.92  3.000
 0ND  H8   N16  N17  120.04  3.000
 0ND  H8   N16  C15  130.91  3.000
 0ND  N17  N16  C15  109.04  3.000
 0ND  N18  N17  N16  106.46  3.000
 0ND  N19  N18  N17  111.13  3.000
 0ND  N18  N19  C15  106.47  3.000
 0ND  H9   C20  C21  118.54  3.000
 0ND  H9   C20  C14  121.57  3.000
 0ND  C21  C20  C14  119.88  3.000
 0ND  CL2  C21  C20  117.79  3.000
 0ND  CL2  C21  C11  121.69  3.000
 0ND  C20  C21  C11  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
 0ND  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 0ND  CONST_02  C14  C20  C21  C11     0.00   0.0  0
 0ND  CONST_03  C15  C14  C13  C12   180.00   0.0  0
 0ND  CONST_04  C20  C14  C13  C12     0.00   0.0  0
 0ND  CONST_05  C20  C21  C11  C12     0.00   0.0  0
 0ND  CONST_06  N19  C15  C14  C13     0.00   0.0  0
 0ND  CONST_07  N16  C15  C14  C13   180.00   0.0  0
 0ND  CONST_08  C21  C20  C14  C13     0.00   0.0  0
 0ND  CONST_09  C21  C11  C12  C13     0.00   0.0  0
 0ND  CONST_10  N18  N19  C15  C14   180.00   0.0  0
 0ND  CONST_11  N17  N16  C15  C14   180.00   0.0  0
 0ND  CONST_12  N17  N18  N19  C15     0.00   0.0  0
 0ND  CONST_13  N18  N17  N16  C15     0.00   0.0  0
 0ND  CONST_14  C21  C20  C14  C15   180.00   0.0  0
 0ND  CONST_15  N19  N18  N17  N16     0.00   0.0  0
 0ND  CONST_16  N18  N19  C15  N16     0.00   0.0  0
 0ND  CONST_17  C20  C14  C15  N16     0.00   0.0  0
 0ND  CONST_18  N19  C15  N16  N17     0.00   0.0  0
 0ND  CONST_19  C20  C14  C15  N19   180.00   0.0  0
 0ND  CONST_20  C13  C12  C11  S08   180.00   0.0  0
 0ND  CONST_21  C20  C21  C11  S08   180.00   0.0  0
 0ND  CONST_22  CL2  C21  C11  C12   180.00   0.0  0
 0ND  CONST_23  CL2  C21  C20  C14   180.00   0.0  0
 0ND  CONST_24  H7   C13  C12  C11   180.00   0.0  0
 0ND  CONST_25  H9   C20  C21  C11   180.00   0.0  0
 0ND  CONST_26  H8   N16  C15  C14     0.00   0.0  0
 0ND  CONST_27  H6   C12  C13  C14   180.00   0.0  0
 0ND  Var_01    C12  C11  S08  N07  -116.51  30.0  2
 0ND  Var_02    C11  S08  N07  C06    61.26  30.0  2
 0ND  Var_03    S08  N07  C06  B03  -178.17  30.0  3
 0ND  Var_04    N07  C06  B03  O04  -175.19  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
 0ND  plan-1  C14  0.020
 0ND  plan-1  C15  0.020
 0ND  plan-1  N16  0.020
 0ND  plan-1  N17  0.020
 0ND  plan-1  N18  0.020
 0ND  plan-1  N19  0.020
 0ND  plan-1  H8   0.020
 0ND  plan-2  S08  0.020
 0ND  plan-2  C11  0.020
 0ND  plan-2  C12  0.020
 0ND  plan-2  C13  0.020
 0ND  plan-2  C14  0.020
 0ND  plan-2  C15  0.020
 0ND  plan-2  C20  0.020
 0ND  plan-2  C21  0.020
 0ND  plan-2  CL2  0.020
 0ND  plan-2  H6   0.020
 0ND  plan-2  H7   0.020
 0ND  plan-2  H9   0.020

