# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:12:15 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=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
 5J5  5J5  '2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid'  ligand  37  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5J5
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
 5J5  O5   O   OS    -1  -0.730  -3.8750  -2.7124   1.4479
 5J5  S1   S   S      0   1.431  -3.5785  -2.4912   0.0277
 5J5  O4   O   OS     0  -0.717  -2.7316  -3.5230  -0.5794
 5J5  O6   O   OS     0  -0.743  -4.7912  -2.1914  -0.7744
 5J5  C13  C   C      0  -0.306  -2.6140  -0.9719  -0.0033
 5J5  C2   C   C      0   0.406  -3.2130   0.2939   0.1266
 5J5  N    N   NH1    0  -0.769  -4.6014   0.3762   0.1159
 5J5  C    C   C      0   0.557  -5.3929   1.4069   0.5048
 5J5  C1   C   CH2    0  -0.592  -6.8657   1.0361   0.4274
 5J5  CL   CL  CL     0  -0.127  -7.8807   2.4855   0.3074
 5J5  O    O   O      0  -0.436  -5.0101   2.4824   0.9078
 5J5  C12  C   C1     0  -0.286  -1.2367  -1.0829  -0.0578
 5J5  C5   C   C      0   0.233  -0.4214   0.0389   0.0330
 5J5  C4   C   C1     0  -0.259  -1.0127   1.2946   0.1704
 5J5  C3   C   C1     0  -0.298  -2.3848   1.4215   0.2091
 5J5  N1   N   N      0  -0.262   0.9557  -0.2075  -0.0256
 5J5  N2   N   N      0  -0.267   1.6835   0.7857   0.1143
 5J5  C6   C   C      0   0.225   3.0639   0.5272   0.0551
 5J5  C11  C   C1     0  -0.275   3.8918   1.6283   0.2588
 5J5  C10  C   C1     0  -0.241   5.2693   1.4867   0.2290
 5J5  C9   C   C      0  -0.215   5.8270   0.2378  -0.0098
 5J5  S    S   S      0   1.416   7.6073   0.0391   0.0393
 5J5  O3   O   OS     0  -0.746   8.1571   1.2617  -0.5686
 5J5  O2   O   OS    -1  -0.754   7.9181  -0.0894   1.4728
 5J5  O1   O   OS     0  -0.744   7.8903  -1.1820  -0.7326
 5J5  C8   C   C1     0  -0.245   5.0046  -0.8654  -0.2214
 5J5  C7   C   C1     0  -0.258   3.6299  -0.7253  -0.1910
 5J5  H1   H   HNH1   0   0.426  -5.0554  -0.4715  -0.2301
 5J5  H2   H   HCH2   0   0.310  -7.0807   0.3968  -0.4272
 5J5  H3   H   HCH2   0   0.331  -7.1472   0.4992   1.3342
 5J5  H4   H   H      0   0.280  -0.7712  -2.0532  -0.1704
 5J5  H5   H   H      0   0.277  -0.3966   2.1810   0.2341
 5J5  H6   H   H      0   0.292  -2.8145   2.4056   0.2956
 5J5  H7   H   H      0   0.269   3.4442   2.5966   0.4430
 5J5  H8   H   H      0   0.272   5.9003   2.3517   0.3836
 5J5  H9   H   H      0   0.273   5.4366  -1.8368  -0.4203
 5J5  H10  H   H      0   0.272   2.9958  -1.5847  -0.3596

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
 5J5  CL   C1   single    1.774  0.020  1.774
 5J5  C1   C    single    1.521  0.020  1.521
 5J5  C    O    double    1.211  0.020  1.211
 5J5  C    N    single    1.357  0.020  1.357
 5J5  N    C2   single    1.391  0.020  1.391
 5J5  O6   S1   deloc     1.485  0.020  1.485
 5J5  C2   C3   aromatic  1.402  0.020  1.402
 5J5  C2   C13  aromatic  1.406  0.020  1.406
 5J5  O4   S1   deloc     1.466  0.020  1.466
 5J5  C3   C4   aromatic  1.379  0.020  1.379
 5J5  S1   C13  single    1.800  0.020  1.800
 5J5  S1   O5   deloc     1.468  0.020  1.468
 5J5  C13  C12  aromatic  1.383  0.020  1.383
 5J5  C4   C5   aromatic  1.395  0.020  1.395
 5J5  C12  C5   aromatic  1.390  0.020  1.390
 5J5  C5   N1   single    1.400  0.020  1.400
 5J5  N1   N2   double    1.239  0.020  1.239
 5J5  N2   C6   single    1.406  0.020  1.406
 5J5  C6   C11  aromatic  1.393  0.020  1.393
 5J5  C6   C7   aromatic  1.396  0.020  1.396
 5J5  C11  C10  aromatic  1.385  0.020  1.385
 5J5  C7   C8   aromatic  1.382  0.020  1.382
 5J5  C10  C9   aromatic  1.389  0.020  1.389
 5J5  C8   C9   aromatic  1.392  0.020  1.392
 5J5  C9   S    single    1.792  0.020  1.792
 5J5  S    O3   deloc     1.472  0.020  1.472
 5J5  S    O1   deloc     1.472  0.020  1.472
 5J5  S    O2   deloc     1.472  0.020  1.472
 5J5  N    H1   single    0.860  0.020  1.020
 5J5  C1   H2   single    0.970  0.020  1.090
 5J5  C1   H3   single    0.970  0.020  1.090
 5J5  C12  H4   single    0.930  0.020  1.080
 5J5  C4   H5   single    0.930  0.020  1.080
 5J5  C3   H6   single    0.930  0.020  1.080
 5J5  C11  H7   single    0.930  0.020  1.080
 5J5  C10  H8   single    0.930  0.020  1.080
 5J5  C8   H9   single    0.930  0.020  1.080
 5J5  C7   H10  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
 5J5  C13  S1   O6   104.95  3.000
 5J5  C13  S1   O4   106.10  3.000
 5J5  O6   S1   O4   112.96  3.000
 5J5  C13  S1   O5   104.61  3.000
 5J5  O4   S1   O5   114.28  3.000
 5J5  O6   S1   O5   112.85  3.000
 5J5  C12  C13  C2   120.00  3.000
 5J5  C12  C13  S1   117.82  3.000
 5J5  C2   C13  S1   122.00  3.000
 5J5  C3   C2   N    122.87  3.000
 5J5  C3   C2   C13  118.55  3.000
 5J5  N    C2   C13  118.53  3.000
 5J5  H1   N    C    117.91  3.000
 5J5  H1   N    C2   113.39  3.000
 5J5  C    N    C2   128.70  3.000
 5J5  O    C    C1   122.67  3.000
 5J5  O    C    N    125.87  3.000
 5J5  C1   C    N    111.42  3.000
 5J5  H3   C1   H2   108.22  3.000
 5J5  H3   C1   CL   108.11  3.000
 5J5  H2   C1   CL   108.29  3.000
 5J5  H3   C1   C    109.12  3.000
 5J5  H2   C1   C    111.98  3.000
 5J5  CL   C1   C    111.00  3.000
 5J5  H4   C12  C5   118.57  3.000
 5J5  H4   C12  C13  120.30  3.000
 5J5  C5   C12  C13  121.13  3.000
 5J5  N1   C5   C4   125.42  3.000
 5J5  N1   C5   C12  115.61  3.000
 5J5  C4   C5   C12  118.97  3.000
 5J5  H5   C4   C3   119.34  3.000
 5J5  H5   C4   C5   120.15  3.000
 5J5  C3   C4   C5   120.51  3.000
 5J5  H6   C3   C4   118.91  3.000
 5J5  H6   C3   C2   120.26  3.000
 5J5  C4   C3   C2   120.83  3.000
 5J5  N2   N1   C5   115.59  3.000
 5J5  C6   N2   N1   115.13  3.000
 5J5  C7   C6   C11  119.61  3.000
 5J5  C7   C6   N2   124.78  3.000
 5J5  C11  C6   N2   115.61  3.000
 5J5  H7   C11  C10  120.42  3.000
 5J5  H7   C11  C6   119.10  3.000
 5J5  C10  C11  C6   120.48  3.000
 5J5  H8   C10  C9   120.63  3.000
 5J5  H8   C10  C11  119.69  3.000
 5J5  C9   C10  C11  119.68  3.000
 5J5  C8   C9   S    120.21  3.000
 5J5  S    C9   C10  119.61  3.000
 5J5  C8   C9   C10  120.10  3.000
 5J5  O1   S    O2   113.42  3.000
 5J5  O2   S    O3   113.31  3.000
 5J5  O1   S    O3   113.62  3.000
 5J5  O2   S    C9   104.24  3.000
 5J5  O1   S    C9   105.58  3.000
 5J5  O3   S    C9   105.52  3.000
 5J5  H9   C8   C7   119.50  3.000
 5J5  H9   C8   C9   120.24  3.000
 5J5  C7   C8   C9   120.26  3.000
 5J5  H10  C7   C8   119.95  3.000
 5J5  H10  C7   C6   120.18  3.000
 5J5  C8   C7   C6   119.87  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
 5J5  CONST_01  C4   C3   C2   C13     0.00   0.0  0
 5J5  CONST_02  C4   C5   C12  C13     0.00   0.0  0
 5J5  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 5J5  CONST_04  C5   C12  C13  C2      0.00   0.0  0
 5J5  CONST_05  C3   C2   C13  C12     0.00   0.0  0
 5J5  CONST_06  C3   C4   C5   C12     0.00   0.0  0
 5J5  CONST_07  C9   C10  C11  C6      0.00   0.0  0
 5J5  CONST_08  C9   C8   C7   C6      0.00   0.0  0
 5J5  CONST_09  C8   C7   C6   C11     0.00   0.0  0
 5J5  CONST_10  C8   C9   C10  C11     0.00   0.0  0
 5J5  CONST_11  C7   C6   C11  C10     0.00   0.0  0
 5J5  CONST_12  C7   C8   C9   C10     0.00   0.0  0
 5J5  CONST_13  C3   C2   C13  S1    180.00   0.0  0
 5J5  CONST_14  C5   C12  C13  S1    180.00   0.0  0
 5J5  CONST_15  N1   C5   C12  C13   180.00   0.0  0
 5J5  CONST_16  C4   C3   C2   N     180.00   0.0  0
 5J5  CONST_17  C12  C13  C2   N     180.00   0.0  0
 5J5  CONST_18  N1   C5   C4   C3    180.00   0.0  0
 5J5  CONST_19  C10  C11  C6   N2    180.00   0.0  0
 5J5  CONST_20  C8   C7   C6   N2    180.00   0.0  0
 5J5  CONST_21  S    C9   C10  C11   180.00   0.0  0
 5J5  CONST_22  C7   C8   C9   S     180.00   0.0  0
 5J5  CONST_23  H6   C3   C2   C13   180.00   0.0  0
 5J5  CONST_24  H5   C4   C3   C2    180.00   0.0  0
 5J5  CONST_25  H4   C12  C13  C2    180.00   0.0  0
 5J5  CONST_26  H8   C10  C11  C6    180.00   0.0  0
 5J5  CONST_27  H9   C8   C7   C6    180.00   0.0  0
 5J5  CONST_28  H10  C7   C6   C11   180.00   0.0  0
 5J5  CONST_29  H7   C11  C10  C9    180.00   0.0  0
 5J5  CONST_30  N2   N1   C5   C12   180.00   0.0  0
 5J5  CONST_31  N2   N1   C5   C4      0.00   0.0  0
 5J5  CONST_32  C11  C6   N2   N1    180.00   0.0  0
 5J5  CONST_33  C7   C6   N2   N1      0.00   0.0  0
 5J5  CONST_37  C1   C    N    C2    180.00   0.0  0
 5J5  CONST_38  O    C    N    C2      0.00   0.0  0
 5J5  Var_01    C2   C13  S1   O5    -77.80  30.0  2
 5J5  Var_02    O3   S    C9   C10   -38.20  30.0  2
 5J5  Var_03    CL   C1   C    N    -157.79  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
 5J5  plan-1  S1   0.020
 5J5  plan-1  C13  0.020
 5J5  plan-1  C2   0.020
 5J5  plan-1  N    0.020
 5J5  plan-1  C12  0.020
 5J5  plan-1  C5   0.020
 5J5  plan-1  C4   0.020
 5J5  plan-1  C3   0.020
 5J5  plan-1  N1   0.020
 5J5  plan-1  N2   0.020
 5J5  plan-1  C6   0.020
 5J5  plan-1  H4   0.020
 5J5  plan-1  H5   0.020
 5J5  plan-1  H6   0.020
 5J5  plan-2  N1   0.020
 5J5  plan-2  N2   0.020
 5J5  plan-2  C6   0.020
 5J5  plan-2  C11  0.020
 5J5  plan-2  C10  0.020
 5J5  plan-2  C9   0.020
 5J5  plan-2  S    0.020
 5J5  plan-2  C8   0.020
 5J5  plan-2  C7   0.020
 5J5  plan-2  H7   0.020
 5J5  plan-2  H8   0.020
 5J5  plan-2  H9   0.020
 5J5  plan-2  H10  0.020
 5J5  plan-3  C2   0.020
 5J5  plan-3  N    0.020
 5J5  plan-3  C    0.020
 5J5  plan-3  C1   0.020
 5J5  plan-3  O    0.020
 5J5  plan-3  H1   0.020

