# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:14:02 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  43  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   0.151   4.1947  -1.0920  -0.5580
 J02  C12  C  CR5    0   0.101   0.0546   0.0192   0.1199
 J02  C13  C  CR15   0  -0.067   0.8613  -0.4431  -0.8877
 J02  C14  C  CH2    0  -0.315  -1.1579   0.8755   0.0390
 J02  C16  C  C      0   0.655  -3.5800   0.5873   0.0499
 J02  C19  C  CT     0  -0.480  -4.7326  -0.4282   0.0450
 J02  C2   C  CR16   0  -0.291   5.1166  -1.5305   0.3845
 J02  C20  C  CH3    0  -0.645  -4.7074  -1.2757  -1.2278
 J02  C21  C  CH3    0  -0.643  -4.7006  -1.2901   1.3081
 J02  C3   C  CR16   0  -0.251   6.2745  -0.8115   0.6311
 J02  C4   C  CR6    0   0.246   6.4942   0.3580  -0.0789
 J02  C5   C  CR16   0  -0.252   5.5893   0.8189  -1.0251
 J02  C6   C  CR16   0  -0.274   4.4409   0.0852  -1.2588
 J02  C8   C  CH2    0  -0.417   2.9325  -1.8732  -0.8073
 J02  N1   N  N      1   0.331   7.7077   1.1225   0.1716
 J02  N10  N  N      0  -0.086   1.5677  -1.1935   1.0515
 J02  N11  N  N      0  -0.296   0.5298  -0.4720   1.2862
 J02  N15  N  NH1    0  -0.642  -2.3568   0.0506   0.0371
 J02  N9   N  NR5    0  -0.244   1.7776  -1.1914  -0.2539
 J02  O1   O  OS     0  -0.647  -6.3962   1.3243  -1.1902
 J02  O18  O  O      0  -0.471  -3.7778   1.7905   0.0682
 J02  O2   O  O     -1  -0.376   8.4708   0.7156   1.0153
 J02  O24  O  OS     0  -0.716  -7.2947  -0.6263   0.0477
 J02  O3   O  O      0  -0.376   7.8901   2.1256  -0.4765
 J02  S22  S  S      0   1.491  -6.2505   0.5957   0.0546
 J02  H1   H  HCR5   0   0.320   0.8436  -0.3049  -1.9555
 J02  H2   H  HCH2   0   0.273  -1.1844   1.5576   0.8905
 J02  H3   H  HCH2   0   0.270  -1.1206   1.4851  -0.8655
 J02  H4   H  HCR6   0   0.281   4.9363  -2.4460   0.9324
 J02  H5   H  HCH3   0   0.261  -3.8028  -1.8825  -1.2409
 J02  H6   H  HCH3   0   0.273  -5.5496  -1.9633  -1.2630
 J02  H7   H  HCH3   0   0.268  -4.7097  -0.6640  -2.1282
 J02  H8   H  HCH3   0   0.268  -4.7003  -0.6883   2.2152
 J02  H9   H  HCH3   0   0.272  -5.5421  -1.9787   1.3388
 J02  H10  H  HCH3   0   0.261  -3.7947  -1.8950   1.3102
 J02  H11  H  HCR6   0   0.302   6.9826  -1.1676   1.3647
 J02  H12  H  HCR6   0   0.302   5.7673   1.7300  -1.5768
 J02  H13  H  HCR6   0   0.276   3.7363   0.4399  -2.0005
 J02  H14  H  HCH2   0   0.310   2.7572  -2.0027  -1.8740
 J02  H15  H  HCH2   0   0.311   2.9896  -2.8632  -0.3586
 J02  H16  H  HNH1   0   0.410  -2.2369  -0.9485   0.0041
 J02  H18  H  H      0   0.505  -8.2116  -0.3048   0.0896
 J02  O4   O  OS     0  -0.649  -6.3946   1.3079   1.3096

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  1.388  0.020  1.388
 J02  C3   C2   aromatic  1.385  0.020  1.385
 J02  C5   C6   aromatic  1.383  0.020  1.383
 J02  C2   C1   aromatic  1.389  0.020  1.389
 J02  C6   C1   aromatic  1.392  0.020  1.392
 J02  C1   C8   single    1.505  0.020  1.505
 J02  C8   N9   single    1.451  0.020  1.451
 J02  N9   C13  aromatic  1.342  0.020  1.342
 J02  N9   N10  aromatic  1.322  0.020  1.322
 J02  O18  C16  double    1.220  0.020  1.220
 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    1.455  0.020  1.455
 J02  C16  N15  single    1.336  0.020  1.336
 J02  C16  C19  single    1.536  0.020  1.536
 J02  C21  C19  single    1.529  0.020  1.529
 J02  C19  C20  single    1.529  0.020  1.529
 J02  C19  S22  single    1.831  0.020  1.831
 J02  O24  S22  single    1.607  0.020  1.607
 J02  S22  O1   double    1.450  0.020  1.450
 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  O24  H18  single    0.850  0.020  0.980
 J02  S22  O4   double    1.450  0.020  1.450

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   120.26  3.000
 J02  C8   C1   C2   120.33  3.000
 J02  C6   C1   C2   119.41  3.000
 J02  N11  C12  C14  122.89  3.000
 J02  C14  C12  C13  129.36  3.000
 J02  N11  C12  C13  107.74  3.000
 J02  H1   C13  N9   123.44  3.000
 J02  H1   C13  C12  132.51  3.000
 J02  N9   C13  C12  104.05  3.000
 J02  H3   C14  H2   107.36  3.000
 J02  H3   C14  N15  110.10  3.000
 J02  H2   C14  N15  109.59  3.000
 J02  H3   C14  C12  109.81  3.000
 J02  H2   C14  C12  109.71  3.000
 J02  N15  C14  C12  110.21  3.000
 J02  O18  C16  N15  123.03  3.000
 J02  N15  C16  C19  114.93  3.000
 J02  O18  C16  C19  122.04  3.000
 J02  S22  C19  C21  109.15  3.000
 J02  S22  C19  C20  109.14  3.000
 J02  C21  C19  C20  112.00  3.000
 J02  S22  C19  C16  104.62  3.000
 J02  C20  C19  C16  110.89  3.000
 J02  C21  C19  C16  110.75  3.000
 J02  H4   C2   C3   119.23  3.000
 J02  H4   C2   C1   120.00  3.000
 J02  C3   C2   C1   120.77  3.000
 J02  H7   C20  H6   109.08  3.000
 J02  H7   C20  H5   107.75  3.000
 J02  H6   C20  H5   106.88  3.000
 J02  H7   C20  C19  112.15  3.000
 J02  H6   C20  C19  111.38  3.000
 J02  H5   C20  C19  109.41  3.000
 J02  H10  C21  H9   106.96  3.000
 J02  H10  C21  H8   107.77  3.000
 J02  H9   C21  H8   109.06  3.000
 J02  H10  C21  C19  109.39  3.000
 J02  H9   C21  C19  111.34  3.000
 J02  H8   C21  C19  112.13  3.000
 J02  H11  C3   C4   121.49  3.000
 J02  H11  C3   C2   119.86  3.000
 J02  C4   C3   C2   118.65  3.000
 J02  N1   C4   C5   119.10  3.000
 J02  C5   C4   C3   121.75  3.000
 J02  N1   C4   C3   119.15  3.000
 J02  H12  C5   C6   119.89  3.000
 J02  H12  C5   C4   121.39  3.000
 J02  C6   C5   C4   118.72  3.000
 J02  H13  C6   C5   118.84  3.000
 J02  H13  C6   C1   120.45  3.000
 J02  C5   C6   C1   120.71  3.000
 J02  H15  C8   H14  107.70  3.000
 J02  H15  C8   N9   108.17  3.000
 J02  H14  C8   N9   107.54  3.000
 J02  H15  C8   C1   111.09  3.000
 J02  H14  C8   C1   111.04  3.000
 J02  N9   C8   C1   111.13  3.000
 J02  O3   N1   O2   123.98  3.000
 J02  O2   N1   C4   118.02  3.000
 J02  O3   N1   C4   118.00  3.000
 J02  N9   N10  N11  107.91  3.000
 J02  N10  N11  C12  109.29  3.000
 J02  H16  N15  C16  120.53  3.000
 J02  H16  N15  C14  117.67  3.000
 J02  C16  N15  C14  121.78  3.000
 J02  N10  N9   C8   120.15  3.000
 J02  N10  N9   C13  111.02  3.000
 J02  C8   N9   C13  128.71  3.000
 J02  H18  O24  S22  111.16  3.000
 J02  O4   S22  O24  108.21  3.000
 J02  O4   S22  O1   119.09  3.000
 J02  O24  S22  O1   108.25  3.000
 J02  O4   S22  C19  111.19  3.000
 J02  O1   S22  C19  111.09  3.000
 J02  O24  S22  C19   96.51  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   100.77  30.0  2
 J02  Var_02    N9   C8   C1   C2   107.02  30.0  2
 J02  Var_03    N15  C14  C12  C13   95.82  30.0  2
 J02  Var_04    C16  N15  C14  C12  176.01  30.0  3
 J02  Var_05    O24  S22  C19  C16  179.98  30.0  3
 J02  Var_06    O18  C16  C19  C20  118.07  30.0  2
 J02  Var_07    H8   C21  C19  C16   54.61  30.0  3
 J02  Var_08    H5   C20  C19  C16   64.93  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

