# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:54:54 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[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
 J02  J02  '2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid'  ligand  42  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J02
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
 J02  C1   C  CR6    0   0.155   4.1866  -1.1201  -0.6343
 J02  C12  C  CR5    0   0.106   0.0684  -0.1274   0.1078
 J02  C13  C  CR15   0  -0.073   0.9197  -0.4707  -0.9102
 J02  C14  C  CH2    0  -0.309  -1.1118   0.7775   0.0846
 J02  C16  C  C      0   0.620  -3.5478   0.5915   0.1451
 J02  C19  C  CT     0  -0.454  -4.7317  -0.3787   0.0830
 J02  C2   C  CR16   0  -0.285   5.0036  -1.4265   0.4478
 J02  C20  C  CH3    0  -0.653  -4.7248  -1.1510  -1.2385
 J02  C21  C  CH3    0  -0.647  -4.6806  -1.3434   1.2710
 J02  C3   C  CR16   0  -0.252   6.1173  -0.6553   0.7337
 J02  C4   C  CR6    0   0.246   6.3999   0.4327  -0.0778
 J02  C5   C  CR16   0  -0.252   5.6011   0.7608  -1.1636
 J02  C6   C  CR16   0  -0.280   4.4953  -0.0249  -1.4349
 J02  C8   C  CH2    0  -0.428   2.9602  -1.9449  -0.9197
 J02  N1   N  N      1   0.331   7.5694   1.2495   0.2143
 J02  N10  N  N      0  -0.089   1.4952  -1.5084   0.9373
 J02  N11  N  N      0  -0.299   0.4641  -0.7926   1.2167
 J02  N15  N  NH1    0  -0.642  -2.3406   0.0069   0.0396
 J02  N9   N  NR5    0  -0.240   1.7789  -1.3315  -0.3416
 J02  O1   O  OS     0  -0.757  -6.3306   1.4697  -0.9808
 J02  O18  O  O      0  -0.477  -3.6573   1.7973   0.2895
 J02  O2   O  O     -1  -0.376   8.2551   0.9411   1.1598
 J02  O24  O  OS    -1  -0.761  -7.3533  -0.4771   0.1063
 J02  O3   O  O      0  -0.376   7.7947   2.1949  -0.5034
 J02  S22  S  S      0   1.453  -6.3080   0.5661   0.1827
 J02  H1   H  HCR5   0   0.317   0.9653  -0.1840  -1.9471
 J02  H2   H  HCH2   0   0.263  -1.1066   1.4092   0.9752
 J02  H3   H  HCH2   0   0.259  -1.0421   1.4422  -0.7794
 J02  H4   H  HCR6   0   0.280   4.7778  -2.2792   1.0747
 J02  H5   H  HCH3   0   0.238  -3.8483  -1.7958  -1.3135
 J02  H6   H  HCH3   0   0.252  -5.6010  -1.7948  -1.3008
 J02  H7   H  HCH3   0   0.248  -4.7238  -0.4836  -2.0994
 J02  H8   H  HCH3   0   0.249  -4.6479  -0.8130   2.2217
 J02  H9   H  HCH3   0   0.251  -5.5558  -1.9910   1.2654
 J02  H10  H  HCH3   0   0.237  -3.8017  -1.9851   1.2129
 J02  H11  H  HCR6   0   0.302   6.7459  -0.9085   1.5748
 J02  H12  H  HCR6   0   0.302   5.8283   1.6064  -1.7957
 J02  H13  H  HCR6   0   0.278   3.8735   0.2212  -2.2867
 J02  H14  H  HCH2   0   0.310   2.7942  -2.0438  -1.9909
 J02  H15  H  HCH2   0   0.312   3.0529  -2.9459  -0.5028
 J02  H16  H  HNH1   0   0.403  -2.2660  -0.9855  -0.1092
 J02  O4   O  OS     0  -0.759  -6.3026   1.2538   1.4863

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
 J02  O3   N1   double    1.208  0.020  1.208
 J02  O2   N1   single    1.208  0.020  1.208
 J02  N1   C4   single    1.456  0.020  1.456
 J02  C4   C3   aromatic  1.386  0.020  1.386
 J02  C4   C5   aromatic  1.387  0.020  1.387
 J02  C3   C2   aromatic  1.384  0.020  1.384
 J02  C5   C6   aromatic  1.383  0.020  1.383
 J02  C2   C1   aromatic  1.390  0.020  1.390
 J02  C6   C1   aromatic  1.391  0.020  1.391
 J02  C1   C8   single    1.505  0.020  1.505
 J02  C8   N9   single    1.451  0.020  1.451
 J02  N9   C13  aromatic  1.343  0.020  1.343
 J02  N9   N10  aromatic  1.322  0.020  1.322
 J02  O18  C16  double    1.219  0.020  1.219
 J02  C13  C12  aromatic  1.371  0.020  1.371
 J02  N10  N11  aromatic  1.286  0.020  1.286
 J02  C12  N11  aromatic  1.352  0.020  1.352
 J02  C12  C14  single    1.487  0.020  1.487
 J02  C14  N15  single    1.451  0.020  1.451
 J02  C16  N15  single    1.345  0.020  1.345
 J02  C16  C19  single    1.532  0.020  1.532
 J02  C21  C19  single    1.531  0.020  1.531
 J02  C19  C20  single    1.531  0.020  1.531
 J02  C19  S22  single    1.840  0.020  1.840
 J02  O24  S22  deloc     1.479  0.020  1.479
 J02  S22  O1   deloc     1.473  0.020  1.473
 J02  C13  H1   single    0.930  0.020  1.080
 J02  C14  H2   single    0.970  0.020  1.090
 J02  C14  H3   single    0.970  0.020  1.090
 J02  C2   H4   single    0.930  0.020  1.080
 J02  C20  H5   single    0.970  0.020  1.090
 J02  C20  H6   single    0.970  0.020  1.090
 J02  C20  H7   single    0.970  0.020  1.090
 J02  C21  H8   single    0.970  0.020  1.090
 J02  C21  H9   single    0.970  0.020  1.090
 J02  C21  H10  single    0.970  0.020  1.090
 J02  C3   H11  single    0.930  0.020  1.080
 J02  C5   H12  single    0.930  0.020  1.080
 J02  C6   H13  single    0.930  0.020  1.080
 J02  C8   H14  single    0.970  0.020  1.090
 J02  C8   H15  single    0.970  0.020  1.090
 J02  N15  H16  single    0.860  0.020  1.020
 J02  S22  O4   deloc     1.474  0.020  1.474

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
 J02  C8   C1   C6   120.20  3.000
 J02  C8   C1   C2   120.37  3.000
 J02  C6   C1   C2   119.41  3.000
 J02  N11  C12  C14  122.97  3.000
 J02  C14  C12  C13  129.32  3.000
 J02  N11  C12  C13  107.70  3.000
 J02  H1   C13  N9   123.47  3.000
 J02  H1   C13  C12  132.44  3.000
 J02  N9   C13  C12  104.10  3.000
 J02  H3   C14  H2   107.02  3.000
 J02  H3   C14  N15  110.65  3.000
 J02  H2   C14  N15  109.67  3.000
 J02  H3   C14  C12  109.38  3.000
 J02  H2   C14  C12  109.60  3.000
 J02  N15  C14  C12  110.45  3.000
 J02  O18  C16  N15  121.30  3.000
 J02  N15  C16  C19  114.53  3.000
 J02  O18  C16  C19  124.17  3.000
 J02  S22  C19  C21  108.06  3.000
 J02  S22  C19  C20  108.04  3.000
 J02  C21  C19  C20  110.60  3.000
 J02  S22  C19  C16  109.55  3.000
 J02  C20  C19  C16  110.55  3.000
 J02  C21  C19  C16  109.99  3.000
 J02  H4   C2   C3   119.15  3.000
 J02  H4   C2   C1   120.14  3.000
 J02  C3   C2   C1   120.71  3.000
 J02  H7   C20  H6   108.52  3.000
 J02  H7   C20  H5   107.88  3.000
 J02  H6   C20  H5   107.05  3.000
 J02  H7   C20  C19  111.91  3.000
 J02  H6   C20  C19  110.12  3.000
 J02  H5   C20  C19  111.18  3.000
 J02  H10  C21  H9   107.32  3.000
 J02  H10  C21  H8   108.00  3.000
 J02  H9   C21  H8   108.56  3.000
 J02  H10  C21  C19  110.89  3.000
 J02  H9   C21  C19  110.12  3.000
 J02  H8   C21  C19  111.81  3.000
 J02  H11  C3   C4   121.41  3.000
 J02  H11  C3   C2   119.89  3.000
 J02  C4   C3   C2   118.70  3.000
 J02  N1   C4   C5   119.13  3.000
 J02  C5   C4   C3   121.76  3.000
 J02  N1   C4   C3   119.12  3.000
 J02  H12  C5   C6   119.88  3.000
 J02  H12  C5   C4   121.47  3.000
 J02  C6   C5   C4   118.65  3.000
 J02  H13  C6   C5   118.96  3.000
 J02  H13  C6   C1   120.27  3.000
 J02  C5   C6   C1   120.77  3.000
 J02  H15  C8   H14  107.84  3.000
 J02  H15  C8   N9   107.79  3.000
 J02  H14  C8   N9   107.84  3.000
 J02  H15  C8   C1   111.22  3.000
 J02  H14  C8   C1   111.14  3.000
 J02  N9   C8   C1   110.86  3.000
 J02  O3   N1   O2   123.98  3.000
 J02  O2   N1   C4   118.01  3.000
 J02  O3   N1   C4   118.01  3.000
 J02  N9   N10  N11  107.93  3.000
 J02  N10  N11  C12  109.29  3.000
 J02  H16  N15  C16  120.44  3.000
 J02  H16  N15  C14  117.74  3.000
 J02  C16  N15  C14  121.78  3.000
 J02  N10  N9   C8   120.23  3.000
 J02  N10  N9   C13  110.99  3.000
 J02  C8   N9   C13  128.56  3.000
 J02  O4   S22  O24  112.17  3.000
 J02  O4   S22  O1   114.35  3.000
 J02  O24  S22  O1   112.40  3.000
 J02  O4   S22  C19  106.52  3.000
 J02  O1   S22  C19  106.57  3.000
 J02  O24  S22  C19  103.91  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
 J02  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 J02  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 J02  CONST_03  N10  N9   C13  C12    0.00   0.0  0
 J02  CONST_04  N9   N10  N11  C12    0.00   0.0  0
 J02  CONST_05  N11  N10  N9   C13    0.00   0.0  0
 J02  CONST_06  N10  N11  C12  C13    0.00   0.0  0
 J02  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 J02  CONST_08  C5   C6   C1   C2     0.00   0.0  0
 J02  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 J02  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 J02  CONST_11  N9   C13  C12  N11    0.00   0.0  0
 J02  CONST_12  C8   N9   C13  C12  180.00   0.0  0
 J02  CONST_13  N9   C13  C12  C14  180.00   0.0  0
 J02  CONST_14  N10  N11  C12  C14  180.00   0.0  0
 J02  CONST_15  N1   C4   C3   C2   180.00   0.0  0
 J02  CONST_16  C8   C1   C2   C3   180.00   0.0  0
 J02  CONST_17  C8   C1   C6   C5   180.00   0.0  0
 J02  CONST_18  N1   C4   C5   C6   180.00   0.0  0
 J02  CONST_19  N11  N10  N9   C8   180.00   0.0  0
 J02  CONST_20  H11  C3   C2   C1   180.00   0.0  0
 J02  CONST_21  H12  C5   C6   C1   180.00   0.0  0
 J02  CONST_22  H13  C6   C1   C2   180.00   0.0  0
 J02  CONST_23  H4   C2   C3   C4   180.00   0.0  0
 J02  CONST_24  H1   C13  N9   N10  180.00   0.0  0
 J02  CONST_25  O3   N1   C4   C3   180.00   0.0  0
 J02  CONST_26  O2   N1   C4   C3     0.00   0.0  0
 J02  CONST_27  O3   N1   C4   C5     0.00   0.0  0
 J02  CONST_28  O2   N1   C4   C5   180.00   0.0  0
 J02  CONST_29  O18  C16  N15  C14    0.00   0.0  0
 J02  CONST_30  C19  C16  N15  C14  180.00   0.0  0
 J02  CONST_31  H16  N15  C16  C19    0.00   0.0  0
 J02  Var_01    C13  N9   C8   C1    92.24  30.0  2
 J02  Var_02    N9   C8   C1   C2    95.79  30.0  2
 J02  Var_03    N15  C14  C12  C13  101.82  30.0  2
 J02  Var_04    C16  N15  C14  C12  173.31  30.0  3
 J02  Var_05    O24  S22  C19  C16  179.75  30.0  3
 J02  Var_06    O18  C16  C19  C20  121.47  30.0  3
 J02  Var_07    H8   C21  C19  C16   55.52  30.0  3
 J02  Var_08    H5   C20  C19  C16   64.88  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
 J02  plan-1  C12  0.020
 J02  plan-1  C13  0.020
 J02  plan-1  C14  0.020
 J02  plan-1  C8   0.020
 J02  plan-1  N10  0.020
 J02  plan-1  N11  0.020
 J02  plan-1  N9   0.020
 J02  plan-1  H1   0.020
 J02  plan-2  C1   0.020
 J02  plan-2  C2   0.020
 J02  plan-2  C3   0.020
 J02  plan-2  C4   0.020
 J02  plan-2  C5   0.020
 J02  plan-2  C6   0.020
 J02  plan-2  C8   0.020
 J02  plan-2  N1   0.020
 J02  plan-2  H4   0.020
 J02  plan-2  H11  0.020
 J02  plan-2  H12  0.020
 J02  plan-2  H13  0.020
 J02  plan-3  C14  0.020
 J02  plan-3  C16  0.020
 J02  plan-3  C19  0.020
 J02  plan-3  N15  0.020
 J02  plan-3  O18  0.020
 J02  plan-3  H16  0.020
 J02  plan-4  C4   0.020
 J02  plan-4  N1   0.020
 J02  plan-4  O2   0.020
 J02  plan-4  O3   0.020

