# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:06:45 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)NCC(=O)NO
#
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
 Z79  Z79  N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]ethanamide  ligand  29  17  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z79
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
 Z79  O4   O  O     0  -0.466   3.2030   0.6568  -1.5817
 Z79  C8   C  C     0   0.521   3.0787   0.9031  -0.3965
 Z79  N2   N  NH1   0  -0.367   3.8433   1.7597   0.2897
 Z79  O5   O  OH1   0  -0.537   4.9023   2.3655  -0.3080
 Z79  C7   C  CH2   0  -0.404   1.9657   0.2973   0.4434
 Z79  N1   N  NC1   0  -0.734   1.6411  -1.0022  -0.1115
 Z79  S1   S  S     0   1.381   0.3286  -1.7997   0.4867
 Z79  O1   O  OS    0  -0.655   0.2120  -3.0125  -0.3050
 Z79  O2   O  OS    0  -0.656   0.5101  -1.8795   1.9266
 Z79  C3   C  CR6   0  -0.240  -1.0782  -0.7863   0.1711
 Z79  C6   C  CR16  0  -0.216  -1.6351  -0.7713  -1.1074
 Z79  C5   C  CR16  0  -0.330  -2.7155   0.0398  -1.3717
 Z79  C4   C  CR6   0   0.407  -3.2585   0.8466  -0.3630
 Z79  O3   O  O2    0  -0.458  -4.3093   1.5949  -0.7096
 Z79  C9   C  CH3   0  -0.442  -4.9152   2.4204   0.2707
 Z79  C2   C  CR16  0  -0.374  -2.6957   0.8274   0.9127
 Z79  C1   C  CR16  0  -0.213  -1.6066   0.0103   1.1747
 Z79  HN2  H  HNH1  0   0.424   3.7968   1.8566   1.2940
 Z79  HO5  H  HOH1  0   0.481   4.5858   3.2240  -0.6203
 Z79  H7   H  HCH2  0   0.292   2.2693   0.1922   1.4848
 Z79  H7A  H  HCH2  0   0.285   1.1203   0.9981   0.4148
 Z79  HN1  H  HNC1  0   0.411   1.6855  -1.0284  -1.1265
 Z79  H6   H  HCR6  0   0.286  -1.2360  -1.3934  -1.8978
 Z79  H5   H  HCR6  0   0.280  -3.1549   0.0539  -2.3606
 Z79  H9   H  HCH3  0   0.266  -5.7459   2.9194  -0.2206
 Z79  H9A  H  HCH3  0   0.236  -5.2989   1.8356   1.1099
 Z79  H9B  H  HCH3  0   0.236  -4.2219   3.1752   0.6490
 Z79  H2   H  HCR6  0   0.295  -3.0905   1.4354   1.7143
 Z79  H1   H  HCR6  0   0.289  -1.1873   0.0001   2.1714

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
 Z79  O4  C8   double    1.217  0.020  1.217
 Z79  C8  N2   single    1.338  0.020  1.338
 Z79  C8  C7   single    1.520  0.020  1.520
 Z79  N2  O5   single    1.359  0.020  1.359
 Z79  C7  N1   single    1.450  0.020  1.450
 Z79  N1  S1   single    1.648  0.020  1.648
 Z79  S1  O1   double    1.453  0.020  1.453
 Z79  S1  O2   double    1.453  0.020  1.453
 Z79  S1  C3   single    1.762  0.020  1.762
 Z79  C3  C6   aromatic  1.395  0.020  1.395
 Z79  C3  C1   aromatic  1.386  0.020  1.386
 Z79  C6  C5   aromatic  1.377  0.020  1.377
 Z79  C5  C4   aromatic  1.401  0.020  1.401
 Z79  C4  O3   single    1.336  0.020  1.336
 Z79  C4  C2   aromatic  1.394  0.020  1.394
 Z79  O3  C9   single    1.418  0.020  1.418
 Z79  C2  C1   aromatic  1.387  0.020  1.387
 Z79  N2  HN2  single    0.860  0.020  1.020
 Z79  O5  HO5  single    0.850  0.020  0.980
 Z79  C7  H7   single    0.970  0.020  1.090
 Z79  C7  H7A  single    0.970  0.020  1.090
 Z79  N1  HN1  single    0.890  0.020  1.040
 Z79  C6  H6   single    0.930  0.020  1.080
 Z79  C5  H5   single    0.930  0.020  1.080
 Z79  C9  H9   single    0.970  0.020  1.090
 Z79  C9  H9A  single    0.970  0.020  1.090
 Z79  C9  H9B  single    0.970  0.020  1.090
 Z79  C2  H2   single    0.930  0.020  1.080
 Z79  C1  H1   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
 Z79  C7   C8  N2   112.97  3.000
 Z79  C7   C8  O4   122.16  3.000
 Z79  N2   C8  O4   124.81  3.000
 Z79  HN2  N2  O5   115.51  3.000
 Z79  HN2  N2  C8   123.03  3.000
 Z79  O5   N2  C8   120.36  3.000
 Z79  HO5  O5  N2   106.44  3.000
 Z79  H7A  C7  H7   107.51  3.000
 Z79  H7A  C7  N1   112.92  3.000
 Z79  H7   C7  N1   109.98  3.000
 Z79  H7A  C7  C8   107.15  3.000
 Z79  H7   C7  C8   111.25  3.000
 Z79  N1   C7  C8   108.03  3.000
 Z79  HN1  N1  S1   112.63  3.000
 Z79  HN1  N1  C7   113.30  3.000
 Z79  S1   N1  C7   118.23  3.000
 Z79  C3   S1  O2   107.98  3.000
 Z79  C3   S1  O1   108.56  3.000
 Z79  O2   S1  O1   120.27  3.000
 Z79  C3   S1  N1   107.00  3.000
 Z79  O2   S1  N1   106.66  3.000
 Z79  O1   S1  N1   105.67  3.000
 Z79  C1   C3  C6   120.35  3.000
 Z79  C1   C3  S1   120.34  3.000
 Z79  C6   C3  S1   119.29  3.000
 Z79  H6   C6  C5   119.21  3.000
 Z79  H6   C6  C3   121.07  3.000
 Z79  C5   C6  C3   119.72  3.000
 Z79  H5   C5  C4   119.54  3.000
 Z79  H5   C5  C6   120.12  3.000
 Z79  C4   C5  C6   120.35  3.000
 Z79  C2   C4  O3   124.24  3.000
 Z79  C2   C4  C5   119.62  3.000
 Z79  O3   C4  C5   116.14  3.000
 Z79  C9   O3  C4   118.88  3.000
 Z79  H9B  C9  H9A  109.07  3.000
 Z79  H9B  C9  H9   108.93  3.000
 Z79  H9A  C9  H9   108.95  3.000
 Z79  H9B  C9  O3   111.75  3.000
 Z79  H9A  C9  O3   111.69  3.000
 Z79  H9   C9  O3   106.35  3.000
 Z79  H2   C2  C1   118.57  3.000
 Z79  H2   C2  C4   121.56  3.000
 Z79  C1   C2  C4   119.87  3.000
 Z79  H1   C1  C2   118.96  3.000
 Z79  H1   C1  C3   120.95  3.000
 Z79  C2   C1  C3   120.09  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
 Z79  CONST_01  C4   C5  C6  C3     0.00   0.0  0
 Z79  CONST_02  C4   C2  C1  C3     0.00   0.0  0
 Z79  CONST_03  C2   C1  C3  C6     0.00   0.0  0
 Z79  CONST_04  C2   C4  C5  C6     0.00   0.0  0
 Z79  CONST_05  C1   C3  C6  C5     0.00   0.0  0
 Z79  CONST_06  C1   C2  C4  C5     0.00   0.0  0
 Z79  CONST_07  C5   C6  C3  S1   180.00   0.0  0
 Z79  CONST_08  C2   C1  C3  S1   180.00   0.0  0
 Z79  CONST_09  O3   C4  C5  C6   180.00   0.0  0
 Z79  CONST_10  C1   C2  C4  O3   180.00   0.0  0
 Z79  CONST_11  H5   C5  C6  C3   180.00   0.0  0
 Z79  CONST_12  H2   C2  C1  C3   180.00   0.0  0
 Z79  CONST_13  H1   C1  C3  C6   180.00   0.0  0
 Z79  CONST_14  H6   C6  C5  C4   180.00   0.0  0
 Z79  CONST_15  O5   N2  C8  O4     0.00   0.0  0
 Z79  CONST_16  C7   C8  N2  O5   180.00   0.0  0
 Z79  CONST_17  HN2  N2  C8  O4   180.00   0.0  0
 Z79  Var_01    C6   C3  S1  N1    78.73  30.0  2
 Z79  Var_02    C2   C4  O3  C9    -0.66  30.0  2
 Z79  Var_03    C3   S1  N1  C7    61.16  30.0  3
 Z79  Var_04    H9   C9  O3  C4  -179.18  30.0  3
 Z79  Var_05    N1   C7  C8  O4    30.15  30.0  3
 Z79  Var_06    S1   N1  C7  C8  -172.14  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
 Z79  plan-1  S1   0.020
 Z79  plan-1  C3   0.020
 Z79  plan-1  C6   0.020
 Z79  plan-1  C5   0.020
 Z79  plan-1  C4   0.020
 Z79  plan-1  O3   0.020
 Z79  plan-1  C2   0.020
 Z79  plan-1  C1   0.020
 Z79  plan-1  H6   0.020
 Z79  plan-1  H5   0.020
 Z79  plan-1  H2   0.020
 Z79  plan-1  H1   0.020
 Z79  plan-2  O4   0.020
 Z79  plan-2  C8   0.020
 Z79  plan-2  N2   0.020
 Z79  plan-2  O5   0.020
 Z79  plan-2  C7   0.020
 Z79  plan-2  HN2  0.020

