# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 13:10:26 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-(1H-1,2,3,4-tetrazol-5-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(c1)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
 U7E  U7E  3-(1H-1,2,3,4-tetrazol-5-yl)benzenesulfonamide  ligand  22  15  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U7E
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
 U7E  O1    O  OS    0  -0.645  -3.8388   0.3506   0.4295
 U7E  S     S  S     0   1.368  -2.7371  -0.5164   0.0388
 U7E  O     O  OS    0  -0.660  -2.4911  -1.7236   0.8124
 U7E  N4    N  NC2   0  -0.886  -2.8172  -0.9946  -1.5371
 U7E  C     C  CR6   0  -0.184  -1.2639   0.4734   0.0160
 U7E  C5    C  CR16  0  -0.231  -1.3613   1.8560   0.0479
 U7E  C4    C  CR16  0  -0.226  -0.1951   2.6075   0.0373
 U7E  C3    C  CR16  0  -0.261   1.0396   1.9833   0.0030
 U7E  C2    C  CR6   0   0.068   1.1257   0.5917  -0.0224
 U7E  C1    C  CR16  0  -0.249  -0.0379  -0.1696  -0.0173
 U7E  C6    C  CR5   0   0.516   2.4110  -0.0940  -0.0491
 U7E  N3    N  NR15  0  -0.507   3.6213   0.4697  -0.0119
 U7E  N2    N  N     0  -0.067   4.5403  -0.4778  -0.0517
 U7E  N1    N  N     0  -0.134   3.9132  -1.5856  -0.1110
 U7E  N     N  N     0  -0.341   2.5979  -1.3932  -0.1118
 U7E  H41N  H  HNC2  0   0.419  -3.1449  -0.2604  -2.1566
 U7E  H42N  H  HNC2  0   0.423  -3.3853  -1.8298  -1.6457
 U7E  H5    H  HCR6  0   0.294  -2.3227   2.3490   0.0824
 U7E  H1    H  HCR6  0   0.294   0.0242  -1.2496  -0.0359
 U7E  H4    H  HCR6  0   0.287  -0.2512   3.6865   0.0590
 U7E  H3    H  HCR6  0   0.271   1.9298   2.5980  -0.0026
 U7E  HA    H  HNR5  0   0.454   3.8960   1.4409   0.0417

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
 U7E  O1  S     double    1.455  0.020  1.455
 U7E  S   O     double    1.455  0.020  1.455
 U7E  S   N4    single    1.649  0.020  1.649
 U7E  S   C     single    1.775  0.020  1.775
 U7E  C   C5    aromatic  1.386  0.020  1.386
 U7E  C   C1    aromatic  1.385  0.020  1.385
 U7E  C5  C4    aromatic  1.387  0.020  1.387
 U7E  C4  C3    aromatic  1.384  0.020  1.384
 U7E  C3  C2    aromatic  1.394  0.020  1.394
 U7E  C2  C1    aromatic  1.391  0.020  1.391
 U7E  C2  C6    single    1.457  0.020  1.457
 U7E  C6  N3    aromatic  1.336  0.020  1.336
 U7E  C6  N     aromatic  1.314  0.020  1.314
 U7E  N3  N2    aromatic  1.321  0.020  1.321
 U7E  N2  N1    aromatic  1.274  0.020  1.274
 U7E  N1  N     aromatic  1.329  0.020  1.329
 U7E  N4  H41N  single    0.890  0.020  1.040
 U7E  N4  H42N  single    0.890  0.020  1.040
 U7E  C5  H5    single    0.930  0.020  1.080
 U7E  C1  H1    single    0.930  0.020  1.080
 U7E  C4  H4    single    0.930  0.020  1.080
 U7E  C3  H3    single    0.930  0.020  1.080
 U7E  N3  HA    single    0.860  0.020  1.020

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
 U7E  C     S   N4    100.94  3.000
 U7E  C     S   O     109.22  3.000
 U7E  N4    S   O     106.01  3.000
 U7E  C     S   O1    107.43  3.000
 U7E  N4    S   O1    113.12  3.000
 U7E  O     S   O1    118.66  3.000
 U7E  H42N  N4  H41N  110.43  3.000
 U7E  H42N  N4  S     111.58  3.000
 U7E  H41N  N4  S     112.90  3.000
 U7E  C1    C   C5    121.72  3.000
 U7E  C1    C   S     118.44  3.000
 U7E  C5    C   S     119.83  3.000
 U7E  H5    C5  C4    120.06  3.000
 U7E  H5    C5  C     121.20  3.000
 U7E  C4    C5  C     118.74  3.000
 U7E  H4    C4  C3    119.81  3.000
 U7E  H4    C4  C5    119.80  3.000
 U7E  C3    C4  C5    120.39  3.000
 U7E  H3    C3  C2    121.07  3.000
 U7E  H3    C3  C4    118.56  3.000
 U7E  C2    C3  C4    120.38  3.000
 U7E  C6    C2  C1    118.72  3.000
 U7E  C6    C2  C3    121.63  3.000
 U7E  C1    C2  C3    119.64  3.000
 U7E  H1    C1  C2    119.89  3.000
 U7E  H1    C1  C     120.98  3.000
 U7E  C2    C1  C     119.13  3.000
 U7E  N     C6  N3    106.84  3.000
 U7E  N     C6  C2    126.27  3.000
 U7E  N3    C6  C2    126.89  3.000
 U7E  HA    N3  N2    120.13  3.000
 U7E  HA    N3  C6    130.79  3.000
 U7E  N2    N3  C6    109.08  3.000
 U7E  N1    N2  N3    106.42  3.000
 U7E  N     N1  N2    111.17  3.000
 U7E  N1    N   C6    106.49  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
 U7E  CONST_01  C3    C4  C5  C     0.00   0.0  0
 U7E  CONST_02  C3    C2  C1  C     0.00   0.0  0
 U7E  CONST_03  C6    C2  C1  C   180.00   0.0  0
 U7E  CONST_04  C2    C1  C   C5    0.00   0.0  0
 U7E  CONST_05  C2    C3  C4  C5    0.00   0.0  0
 U7E  CONST_06  C1    C   C5  C4    0.00   0.0  0
 U7E  CONST_07  C1    C2  C3  C4    0.00   0.0  0
 U7E  CONST_08  C6    C2  C3  C4  180.00   0.0  0
 U7E  CONST_09  N3    C6  C2  C3    0.00   0.0  0
 U7E  CONST_10  N     C6  C2  C3  180.00   0.0  0
 U7E  CONST_11  N2    N3  C6  C2  180.00   0.0  0
 U7E  CONST_12  N1    N   C6  C2  180.00   0.0  0
 U7E  CONST_13  N3    C6  C2  C1  180.00   0.0  0
 U7E  CONST_14  N     C6  C2  C1    0.00   0.0  0
 U7E  CONST_15  N1    N2  N3  C6    0.00   0.0  0
 U7E  CONST_16  N2    N1  N   C6    0.00   0.0  0
 U7E  CONST_17  N1    N   C6  N3    0.00   0.0  0
 U7E  CONST_18  N     N1  N2  N3    0.00   0.0  0
 U7E  CONST_19  N     C6  N3  N2    0.00   0.0  0
 U7E  CONST_20  C4    C5  C   S   180.00   0.0  0
 U7E  CONST_21  C2    C1  C   S   180.00   0.0  0
 U7E  CONST_22  H4    C4  C5  C   180.00   0.0  0
 U7E  CONST_23  H1    C1  C   C5  180.00   0.0  0
 U7E  CONST_24  H3    C3  C4  C5  180.00   0.0  0
 U7E  CONST_25  H5    C5  C4  C3  180.00   0.0  0
 U7E  CONST_26  HA    N3  C6  C2    0.00   0.0  0
 U7E  Var_01    C5    C   S   O1  -14.17  30.0  2
 U7E  Var_02    H41N  N4  S   C   -76.11  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
 U7E  plan-1  C2  0.020
 U7E  plan-1  C6  0.020
 U7E  plan-1  N3  0.020
 U7E  plan-1  N2  0.020
 U7E  plan-1  N1  0.020
 U7E  plan-1  N   0.020
 U7E  plan-1  HA  0.020
 U7E  plan-2  S   0.020
 U7E  plan-2  C   0.020
 U7E  plan-2  C5  0.020
 U7E  plan-2  C4  0.020
 U7E  plan-2  C3  0.020
 U7E  plan-2  C2  0.020
 U7E  plan-2  C1  0.020
 U7E  plan-2  C6  0.020
 U7E  plan-2  H5  0.020
 U7E  plan-2  H1  0.020
 U7E  plan-2  H4  0.020
 U7E  plan-2  H3  0.020

