# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 11:48:35 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: N-oxo-N~2~-(phenylsulfonyl)glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=NC(=O)CN[S](=O)(=O)c1ccccc1
#
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
 HS7  HS7  N-oxo-N~2~-(phenylsulfonyl)glycinamide  ligand  23  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HS7
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
 HS7  O3   O  O     0  -0.309   3.4382  -0.3796  -1.0793
 HS7  C7   C  C     0   0.467   2.9193   0.3148  -0.2671
 HS7  N2   N  N     0  -0.004   3.6523   1.4713   0.3716
 HS7  O4   O  O     0  -0.189   4.8260   1.3301   0.2982
 HS7  C8   C  CH2   0  -0.382   1.5043   0.2636   0.2091
 HS7  N1   N  NC1   0  -0.719   0.8255  -0.8701  -0.3623
 HS7  S1   S  S     0   1.377  -0.5932  -1.3952   0.3069
 HS7  O1   O  OS    0  -0.640  -1.0012  -2.5255  -0.5046
 HS7  O2   O  OS    0  -0.639  -0.3485  -1.5415   1.7291
 HS7  C3   C  CR6   0  -0.195  -1.7645  -0.0879   0.0806
 HS7  C1   C  CR16  0  -0.216  -2.4960  -0.0334  -1.0995
 HS7  C6   C  CR16  0  -0.217  -1.9099   0.8774   1.0684
 HS7  C5   C  CR16  0  -0.218  -2.8009   1.9198   0.8620
 HS7  C4   C  CR16  0  -0.213  -3.5353   1.9873  -0.3132
 HS7  C2   C  CR16  0  -0.214  -3.3847   1.0120  -1.2901
 HS7  H8   H  HCH2  0   0.337   1.5185   0.1988   1.3002
 HS7  H8A  H  HCH2  0   0.286   1.0462   1.2317  -0.0381
 HS7  HN1  H  HNC1  0   0.395   0.8059  -0.8804  -1.3752
 HS7  H1   H  HCR6  0   0.264  -2.3890  -0.7948  -1.8593
 HS7  H6   H  HCR6  0   0.268  -1.3526   0.8212   1.9930
 HS7  H5   H  HCR6  0   0.255  -2.9257   2.6738   1.6263
 HS7  H4   H  HCR6  0   0.253  -4.2323   2.7993  -0.4672
 HS7  H2   H  HCR6  0   0.254  -3.9637   1.0604  -2.2014

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
 HS7  O3  C7   double    1.188  0.020  1.188
 HS7  C7  N2   single    1.511  0.020  1.511
 HS7  C7  C8   single    1.494  0.020  1.494
 HS7  N2  O4   double    1.184  0.020  1.184
 HS7  C8  N1   single    1.440  0.020  1.440
 HS7  N1  S1   single    1.654  0.020  1.654
 HS7  S1  O1   double    1.450  0.020  1.450
 HS7  S1  O2   double    1.451  0.020  1.451
 HS7  S1  C3   single    1.770  0.020  1.770
 HS7  C3  C1   aromatic  1.389  0.020  1.389
 HS7  C3  C6   aromatic  1.389  0.020  1.389
 HS7  C1  C2   aromatic  1.385  0.020  1.385
 HS7  C6  C5   aromatic  1.387  0.020  1.387
 HS7  C5  C4   aromatic  1.387  0.020  1.387
 HS7  C4  C2   aromatic  1.389  0.020  1.389
 HS7  C8  H8   single    0.970  0.020  1.090
 HS7  C8  H8A  single    0.970  0.020  1.090
 HS7  N1  HN1  single    0.890  0.020  1.040
 HS7  C1  H1   single    0.930  0.020  1.080
 HS7  C6  H6   single    0.930  0.020  1.080
 HS7  C5  H5   single    0.930  0.020  1.080
 HS7  C4  H4   single    0.930  0.020  1.080
 HS7  C2  H2   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
 HS7  C8   C7  N2  110.55  3.000
 HS7  C8   C7  O3  127.71  3.000
 HS7  N2   C7  O3  121.64  3.000
 HS7  O4   N2  C7  111.30  3.000
 HS7  H8A  C8  H8  106.39  3.000
 HS7  H8A  C8  N1  114.07  3.000
 HS7  H8   C8  N1  110.83  3.000
 HS7  H8A  C8  C7  107.03  3.000
 HS7  H8   C8  C7  107.93  3.000
 HS7  N1   C8  C7  110.31  3.000
 HS7  HN1  N1  S1  112.62  3.000
 HS7  HN1  N1  C8  114.45  3.000
 HS7  S1   N1  C8  119.59  3.000
 HS7  C3   S1  O2  108.15  3.000
 HS7  C3   S1  O1  108.54  3.000
 HS7  O2   S1  O1  121.17  3.000
 HS7  C3   S1  N1  106.34  3.000
 HS7  O2   S1  N1  106.50  3.000
 HS7  O1   S1  N1  105.22  3.000
 HS7  C6   C3  C1  121.44  3.000
 HS7  C6   C3  S1  119.46  3.000
 HS7  C1   C3  S1  119.08  3.000
 HS7  H1   C1  C2  119.89  3.000
 HS7  H1   C1  C3  121.14  3.000
 HS7  C2   C1  C3  118.96  3.000
 HS7  H6   C6  C5  119.84  3.000
 HS7  H6   C6  C3  121.21  3.000
 HS7  C5   C6  C3  118.95  3.000
 HS7  H5   C5  C4  120.26  3.000
 HS7  H5   C5  C6  119.56  3.000
 HS7  C4   C5  C6  120.18  3.000
 HS7  H4   C4  C2  119.82  3.000
 HS7  H4   C4  C5  119.90  3.000
 HS7  C2   C4  C5  120.29  3.000
 HS7  H2   C2  C4  120.24  3.000
 HS7  H2   C2  C1  119.57  3.000
 HS7  C4   C2  C1  120.18  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
 HS7  CONST_01  C4  C2  C1  C3    0.00   0.0  0
 HS7  CONST_02  C4  C5  C6  C3    0.00   0.0  0
 HS7  CONST_03  C5  C6  C3  C1    0.00   0.0  0
 HS7  CONST_04  C5  C4  C2  C1    0.00   0.0  0
 HS7  CONST_05  C2  C1  C3  C6    0.00   0.0  0
 HS7  CONST_06  C2  C4  C5  C6    0.00   0.0  0
 HS7  CONST_07  C2  C1  C3  S1  180.00   0.0  0
 HS7  CONST_08  C5  C6  C3  S1  180.00   0.0  0
 HS7  CONST_09  H2  C2  C1  C3  180.00   0.0  0
 HS7  CONST_10  H5  C5  C6  C3  180.00   0.0  0
 HS7  CONST_11  H6  C6  C3  C1  180.00   0.0  0
 HS7  CONST_12  H4  C4  C2  C1  180.00   0.0  0
 HS7  CONST_13  H1  C1  C3  C6  180.00   0.0  0
 HS7  Var_01    C1  C3  S1  N1   87.18  30.0  2
 HS7  Var_02    C3  S1  N1  C8   64.61  30.0  3
 HS7  Var_03    N1  C8  C7  O3    5.86  30.0  3
 HS7  Var_04    S1  N1  C8  C7  163.23  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
 HS7  plan-1  S1  0.020
 HS7  plan-1  C3  0.020
 HS7  plan-1  C1  0.020
 HS7  plan-1  C6  0.020
 HS7  plan-1  C5  0.020
 HS7  plan-1  C4  0.020
 HS7  plan-1  C2  0.020
 HS7  plan-1  H1  0.020
 HS7  plan-1  H6  0.020
 HS7  plan-1  H5  0.020
 HS7  plan-1  H4  0.020
 HS7  plan-1  H2  0.020
 HS7  plan-2  O3  0.020
 HS7  plan-2  C7  0.020
 HS7  plan-2  N2  0.020
 HS7  plan-2  O4  0.020
 HS7  plan-2  C8  0.020

