# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 19:38:54 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(C)C(=O)N2N1C(=C(C)C2=O)C
#
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
 6E3  6E3  2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione  ligand  26  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6E3
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
 6E3  O1   O  O     0  -0.437  -1.6225  -2.3750   0.1057
 6E3  C7   C  CH3   0  -0.738  -1.6290   2.5210   0.0025
 6E3  C8   C  CH3   0  -0.738   1.6098   2.5201  -0.0233
 6E3  C9   C  CH3   0  -0.728   3.5939  -0.0496  -0.1019
 6E3  N    N  N     0  -0.438  -0.0088   0.6328   0.1987
 6E3  C3   C  CR5   0   0.476  -1.3043   1.0772   0.0614
 6E3  C4   C  CR5   0  -0.333  -2.1313  -0.0013   0.0292
 6E3  C5   C  CR5   0   0.597  -1.3157  -1.2023   0.1176
 6E3  C6   C  CH3   0  -0.725  -3.6139  -0.0522  -0.0713
 6E3  C1   C  CR5   0  -0.332   2.1119  -0.0016   0.0086
 6E3  N1   N  N     0  -0.409  -0.0085  -0.7205   0.2361
 6E3  C    C  CR5   0   0.596   1.2973  -1.2027   0.1075
 6E3  O    O  O     0  -0.438   1.6034  -2.3758   0.0936
 6E3  C2   C  CR5   0   0.477   1.2853   1.0769   0.0475
 6E3  H4   H  HCH3  0   0.276  -1.2066   2.9913  -0.8860
 6E3  H3   H  HCH3  0   0.280  -2.7063   2.6569  -0.0289
 6E3  H11  H  HCH3  0   0.276  -1.2461   3.0482   0.8764
 6E3  H6   H  HCH3  0   0.280   2.6866   2.6555  -0.0713
 6E3  H5   H  HCH3  0   0.275   1.1742   2.9842  -0.9087
 6E3  H7   H  HCH3  0   0.276   1.2407   3.0536   0.8527
 6E3  H9   H  HCH3  0   0.252   3.9027  -0.7382  -0.8891
 6E3  H10  H  HCH3  0   0.249   4.0133   0.9265  -0.3388
 6E3  H8   H  HCH3  0   0.252   4.0549  -0.3910   0.8267
 6E3  H2   H  HCH3  0   0.251  -3.9292  -0.5939  -0.9643
 6E3  H1   H  HCH3  0   0.251  -4.0515  -0.5608   0.7889
 6E3  H    H  HCH3  0   0.248  -4.0491   0.9440  -0.1218

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
 6E3  C9  C1   single  1.487  0.020  1.487
 6E3  C8  C2   single  1.481  0.020  1.481
 6E3  C6  C4   single  1.487  0.020  1.487
 6E3  C7  C3   single  1.481  0.020  1.481
 6E3  C2  C1   double  1.359  0.020  1.359
 6E3  C2  N    single  1.377  0.020  1.377
 6E3  C1  C    single  1.455  0.020  1.455
 6E3  C4  C3   double  1.359  0.020  1.359
 6E3  C4  C5   single  1.454  0.020  1.454
 6E3  C3  N    single  1.376  0.020  1.376
 6E3  C5  O1   double  1.212  0.020  1.212
 6E3  C5  N1   single  1.398  0.020  1.398
 6E3  N   N1   single  1.354  0.020  1.354
 6E3  C   N1   single  1.398  0.020  1.398
 6E3  C   O    double  1.212  0.020  1.212
 6E3  C7  H4   single  0.970  0.020  1.090
 6E3  C7  H3   single  0.970  0.020  1.090
 6E3  C7  H11  single  0.970  0.020  1.090
 6E3  C8  H6   single  0.970  0.020  1.090
 6E3  C8  H5   single  0.970  0.020  1.090
 6E3  C8  H7   single  0.970  0.020  1.090
 6E3  C9  H9   single  0.970  0.020  1.090
 6E3  C9  H10  single  0.970  0.020  1.090
 6E3  C9  H8   single  0.970  0.020  1.090
 6E3  C6  H2   single  0.970  0.020  1.090
 6E3  C6  H1   single  0.970  0.020  1.090
 6E3  C6  H    single  0.970  0.020  1.090

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
 6E3  H11  C7  H3   108.12  3.000
 6E3  H11  C7  H4   107.98  3.000
 6E3  H3   C7  H4   107.86  3.000
 6E3  H11  C7  C3   111.26  3.000
 6E3  H3   C7  C3   109.91  3.000
 6E3  H4   C7  C3   111.59  3.000
 6E3  H7   C8  H5   108.00  3.000
 6E3  H7   C8  H6   108.07  3.000
 6E3  H5   C8  H6   107.88  3.000
 6E3  H7   C8  C2   111.37  3.000
 6E3  H5   C8  C2   111.47  3.000
 6E3  H6   C8  C2   109.92  3.000
 6E3  H8   C9  H10  107.64  3.000
 6E3  H8   C9  H9   107.28  3.000
 6E3  H10  C9  H9   107.46  3.000
 6E3  H8   C9  C1   111.58  3.000
 6E3  H10  C9  C1   111.80  3.000
 6E3  H9   C9  C1   110.87  3.000
 6E3  C2   N   N1   108.99  3.000
 6E3  N1   N   C3   109.01  3.000
 6E3  C2   N   C3   140.33  3.000
 6E3  C4   C3  N    108.59  3.000
 6E3  N    C3  C7   121.67  3.000
 6E3  C4   C3  C7   129.72  3.000
 6E3  C6   C4  C5   122.34  3.000
 6E3  C5   C4  C3   108.21  3.000
 6E3  C6   C4  C3   129.44  3.000
 6E3  N1   C5  C4   104.18  3.000
 6E3  N1   C5  O1   124.80  3.000
 6E3  C4   C5  O1   131.02  3.000
 6E3  H    C6  H1   107.64  3.000
 6E3  H    C6  H2   107.51  3.000
 6E3  H1   C6  H2   107.34  3.000
 6E3  H    C6  C4   111.75  3.000
 6E3  H1   C6  C4   111.26  3.000
 6E3  H2   C6  C4   111.13  3.000
 6E3  C2   C1  C    108.21  3.000
 6E3  C    C1  C9   122.45  3.000
 6E3  C2   C1  C9   129.33  3.000
 6E3  C    N1  C5   138.31  3.000
 6E3  C    N1  N    110.02  3.000
 6E3  C5   N1  N    109.99  3.000
 6E3  O    C   N1   124.79  3.000
 6E3  O    C   C1   131.05  3.000
 6E3  N1   C   C1   104.16  3.000
 6E3  C1   C2  N    108.59  3.000
 6E3  N    C2  C8   121.71  3.000
 6E3  C1   C2  C8   129.69  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
 6E3  CONST_01  C4  C5  N1  N     0.00   0.0  0
 6E3  CONST_03  N   N1  C5  O1  180.00   0.0  0
 6E3  Var_01    H6  C8  C2  N   175.99  30.0  3
 6E3  Var_02    H4  C7  C3  N    64.78  30.0  3
 6E3  Var_03    H2  C6  C4  C3  119.99  30.0  3
 6E3  Var_04    H9  C9  C1  C    50.19  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
 6E3  plan-1  O1  0.020
 6E3  plan-1  C7  0.020
 6E3  plan-1  C8  0.020
 6E3  plan-1  C9  0.020
 6E3  plan-1  N   0.020
 6E3  plan-1  C3  0.020
 6E3  plan-1  C4  0.020
 6E3  plan-1  C5  0.020
 6E3  plan-1  C6  0.020
 6E3  plan-1  C1  0.020
 6E3  plan-1  N1  0.020
 6E3  plan-1  C   0.020
 6E3  plan-1  O   0.020
 6E3  plan-1  C2  0.020

