# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:41:43 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-chloro-5-nitrobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(ccc1Cl)[N+]([O-])=O
#
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
 MB1  MB1  2-chloro-5-nitrobenzenesulfonamide  ligand  19  14  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MB1
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
 MB1  S1    S   S      0   1.379   1.7524   1.2147  -0.1377
 MB1  O1    O   OS     0  -0.638   1.1935   2.5527  -0.1427
 MB1  O2    O   OS     0  -0.639   2.6037   0.7743  -1.2232
 MB1  N1    N   NC2    0  -0.874   2.6019   1.0602   1.2450
 MB1  C1    C   CR16   0  -0.259  -1.8608  -1.5845   0.0371
 MB1  C2    C   CR6    0   0.293  -2.0051  -0.2080  -0.0015
 MB1  C3    C   CR16   0  -0.276  -0.9112   0.6383  -0.0450
 MB1  C4    C   CR6    0  -0.128   0.3600   0.0912  -0.0481
 MB1  C5    C   CR6    0  -0.019   0.5191  -1.2934  -0.0076
 MB1  C6    C   CR16   0  -0.188  -0.5888  -2.1249   0.0362
 MB1  CL    CL  CL     0  -0.061   2.0751  -2.0180   0.0167
 MB1  O3    O   O      0  -0.367  -3.4384   1.5715  -0.0364
 MB1  O4    O   O     -1  -0.365  -4.2797  -0.3893   0.0495
 MB1  HN11  H   HNC2   0   0.428   2.1061   1.3378   2.0842
 MB1  HN12  H   HNC2   0   0.419   3.1000   0.1853   1.3576
 MB1  H1    H   HCR6   0   0.322  -2.7159  -2.2432   0.0701
 MB1  H3    H   HCR6   0   0.327  -1.0386   1.7106  -0.0760
 MB1  H6    H   HCR6   0   0.315  -0.4591  -3.1971   0.0698
 MB1  N2    N   N      1   0.331  -3.3426   0.3693   0.0042

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
 MB1  O3  N2    double    1.207  0.020  1.207
 MB1  N2  O4    single    1.206  0.020  1.206
 MB1  N2  C2    single    1.457  0.020  1.457
 MB1  C2  C1    aromatic  1.385  0.020  1.385
 MB1  C2  C3    aromatic  1.384  0.020  1.384
 MB1  C1  C6    aromatic  1.382  0.020  1.382
 MB1  C3  C4    aromatic  1.384  0.020  1.384
 MB1  C6  C5    aromatic  1.386  0.020  1.386
 MB1  C4  C5    aromatic  1.394  0.020  1.394
 MB1  C4  S1    single    1.791  0.020  1.791
 MB1  C5  CL    single    1.717  0.020  1.717
 MB1  N1  S1    single    1.630  0.020  1.630
 MB1  O1  S1    double    1.450  0.020  1.450
 MB1  S1  O2    double    1.448  0.020  1.448
 MB1  N1  HN11  single    0.890  0.020  1.040
 MB1  N1  HN12  single    0.890  0.020  1.040
 MB1  C1  H1    single    0.930  0.020  1.080
 MB1  C3  H3    single    0.930  0.020  1.080
 MB1  C6  H6    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
 MB1  C4    S1  N1    107.65  3.000
 MB1  N1    S1  O2    107.49  3.000
 MB1  C4    S1  O2    107.68  3.000
 MB1  O2    S1  O1    120.31  3.000
 MB1  N1    S1  O1    106.93  3.000
 MB1  C4    S1  O1    106.22  3.000
 MB1  HN12  N1  HN11  112.65  3.000
 MB1  HN12  N1  S1    115.61  3.000
 MB1  HN11  N1  S1    114.93  3.000
 MB1  H1    C1  C6    119.36  3.000
 MB1  H1    C1  C2    121.65  3.000
 MB1  C6    C1  C2    118.99  3.000
 MB1  N2    C2  C3    118.92  3.000
 MB1  C3    C2  C1    121.77  3.000
 MB1  N2    C2  C1    119.31  3.000
 MB1  H3    C3  C4    120.05  3.000
 MB1  H3    C3  C2    120.98  3.000
 MB1  C4    C3  C2    118.97  3.000
 MB1  C5    C4  C3    119.82  3.000
 MB1  C5    C4  S1    122.39  3.000
 MB1  C3    C4  S1    117.78  3.000
 MB1  CL    C5  C6    118.09  3.000
 MB1  CL    C5  C4    121.53  3.000
 MB1  C6    C5  C4    120.37  3.000
 MB1  H6    C6  C5    120.03  3.000
 MB1  H6    C6  C1    119.90  3.000
 MB1  C5    C6  C1    120.07  3.000
 MB1  O4    N2  O3    124.47  3.000
 MB1  O4    N2  C2    117.65  3.000
 MB1  O3    N2  C2    117.87  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
 MB1  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 MB1  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 MB1  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 MB1  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 MB1  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 MB1  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 MB1  CONST_07  C2    C3  C4  S1  180.00   0.0  0
 MB1  CONST_08  C6    C5  C4  S1  180.00   0.0  0
 MB1  CONST_09  CL    C5  C6  C1  180.00   0.0  0
 MB1  CONST_10  CL    C5  C4  C3  180.00   0.0  0
 MB1  CONST_11  N2    C2  C3  C4  180.00   0.0  0
 MB1  CONST_12  N2    C2  C1  C6  180.00   0.0  0
 MB1  CONST_13  H3    C3  C2  C1  180.00   0.0  0
 MB1  CONST_14  H6    C6  C1  C2  180.00   0.0  0
 MB1  CONST_15  H1    C1  C2  C3  180.00   0.0  0
 MB1  CONST_16  O3    N2  C2  C1  180.00   0.0  0
 MB1  CONST_17  O4    N2  C2  C1    0.00   0.0  0
 MB1  CONST_18  O3    N2  C2  C3    0.00   0.0  0
 MB1  CONST_19  O4    N2  C2  C3  180.00   0.0  0
 MB1  Var_01    C3    C4  S1  O1    2.00  30.0  3
 MB1  Var_02    HN11  N1  S1  C4  -64.09  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
 MB1  plan-1  S1  0.020
 MB1  plan-1  C1  0.020
 MB1  plan-1  C2  0.020
 MB1  plan-1  C3  0.020
 MB1  plan-1  C4  0.020
 MB1  plan-1  C5  0.020
 MB1  plan-1  C6  0.020
 MB1  plan-1  CL  0.020
 MB1  plan-1  H1  0.020
 MB1  plan-1  H3  0.020
 MB1  plan-1  H6  0.020
 MB1  plan-1  N2  0.020
 MB1  plan-2  C2  0.020
 MB1  plan-2  O3  0.020
 MB1  plan-2  O4  0.020
 MB1  plan-2  N2  0.020

