# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:33:25 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (3Z)-3-imino-4-{(E)-[2-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=C(N=Nc2ccccc2C(F)(F)F)C(=N)N=N1
#
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
 U19  U19  (3Z)-3-imino-4-{(E)-[2-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine  ligand  26  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U19
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
 U19  F3    F  F     0  -0.319   1.6389  -1.7872  -1.0932
 U19  C7    C  CT    0   1.077   2.2599  -1.2854  -0.0154
 U19  F1    F  F     0  -0.299   3.4891  -1.8119  -0.0108
 U19  F2    F  F     0  -0.318   1.6324  -1.7815   1.0608
 U19  C3    C  CR6   0  -0.262   2.2910   0.2146  -0.0193
 U19  C6    C  CR16  0  -0.293   3.5138   0.8750  -0.0153
 U19  C2    C  CR16  0  -0.247   3.5626   2.2600  -0.0177
 U19  C1    C  CR6   0   0.276   1.0957   0.9488  -0.0250
 U19  C4    C  CR16  0  -0.281   1.1602   2.3433  -0.0286
 U19  C5    C  CR16  0  -0.238   2.3819   2.9905  -0.0245
 U19  N1    N  N     0  -0.358  -0.1058   0.2231  -0.0286
 U19  N2    N  N     0  -0.194  -1.1389   0.9334  -0.0170
 U19  C8    C  CR5   0   0.007  -2.3119   0.2597  -0.0202
 U19  C10   C  CR5   0   0.510  -2.5817  -1.0910  -0.0344
 U19  N5    N  NH2   0  -0.772  -1.8143  -2.1490  -0.0511
 U19  N6    N  N     0  -0.209  -4.0045  -1.2889  -0.0283
 U19  N3    N  N     0  -0.202  -4.5883  -0.1996  -0.0120
 U19  C9    C  CR5   0   0.328  -3.6173   0.8822  -0.0051
 U19  N4    N  N     0  -0.535  -3.9478   2.0962   0.0105
 U19  H6    H  HCR6  0   0.277   4.4402   0.3185  -0.0101
 U19  H2    H  HCR6  0   0.271   4.5195   2.7638  -0.0143
 U19  H4    H  HCR6  0   0.278   0.2447   2.9176  -0.0351
 U19  H5    H  HCR6  0   0.273   2.4130   4.0719  -0.0273
 U19  HN51  H  HNH2  0   0.430  -0.8128  -2.0406  -0.0573
 U19  HN52  H  HNH2  0   0.432  -2.2104  -3.0768  -0.0594
 U19  HN42  H  H     0   0.369  -4.9604   2.1965   0.0177

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
 U19  F3   C7    single    1.341  0.020  1.341
 U19  C7   F1    single    1.337  0.020  1.337
 U19  C7   F2    single    1.341  0.020  1.341
 U19  C7   C3    single    1.500  0.020  1.500
 U19  C3   C6    aromatic  1.390  0.020  1.390
 U19  C3   C1    aromatic  1.403  0.020  1.403
 U19  C6   C2    aromatic  1.386  0.020  1.386
 U19  C6   H6    single    0.930  0.020  1.080
 U19  C2   C5    aromatic  1.388  0.020  1.388
 U19  C2   H2    single    0.930  0.020  1.080
 U19  C1   C4    aromatic  1.396  0.020  1.396
 U19  C1   N1    single    1.404  0.020  1.404
 U19  C4   C5    aromatic  1.383  0.020  1.383
 U19  C4   H4    single    0.930  0.020  1.080
 U19  C5   H5    single    0.930  0.020  1.080
 U19  N1   N2    double    1.254  0.020  1.254
 U19  N2   C8    single    1.353  0.020  1.353
 U19  C8   C10   double    1.377  0.020  1.377
 U19  C8   C9    single    1.446  0.020  1.446
 U19  C10  N5    single    1.307  0.020  1.307
 U19  C10  N6    single    1.436  0.020  1.436
 U19  N5   HN51  single    0.860  0.020  1.020
 U19  N5   HN52  single    0.860  0.020  1.020
 U19  N6   N3    double    1.236  0.020  1.236
 U19  N3   C9    single    1.454  0.020  1.454
 U19  C9   N4    double    1.258  0.020  1.258
 U19  N4   HN42  single    0.890  0.020  1.040

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
 U19  C3    C7   F2    112.44  3.000
 U19  C3    C7   F1    112.00  3.000
 U19  F2    C7   F1    106.36  3.000
 U19  C3    C7   F3    112.43  3.000
 U19  F2    C7   F3    106.85  3.000
 U19  F1    C7   F3    106.32  3.000
 U19  C1    C3   C6    120.07  3.000
 U19  C1    C3   C7    120.38  3.000
 U19  C6    C3   C7    119.56  3.000
 U19  H6    C6   C2    118.97  3.000
 U19  H6    C6   C3    120.63  3.000
 U19  C2    C6   C3    120.39  3.000
 U19  H2    C2   C5    120.49  3.000
 U19  H2    C2   C6    119.79  3.000
 U19  C5    C2   C6    119.73  3.000
 U19  N1    C1   C4    123.79  3.000
 U19  N1    C1   C3    117.30  3.000
 U19  C4    C1   C3    118.91  3.000
 U19  H4    C4   C5    119.99  3.000
 U19  H4    C4   C1    119.45  3.000
 U19  C5    C4   C1    120.56  3.000
 U19  H5    C5   C4    119.56  3.000
 U19  H5    C5   C2    120.10  3.000
 U19  C4    C5   C2    120.34  3.000
 U19  N2    N1   C1    114.35  3.000
 U19  C8    N2   N1    115.61  3.000
 U19  C9    C8   C10   104.20  3.000
 U19  C9    C8   N2    124.63  3.000
 U19  C10   C8   N2    131.17  3.000
 U19  N6    C10  N5    118.04  3.000
 U19  N6    C10  C8    109.21  3.000
 U19  N5    C10  C8    132.75  3.000
 U19  HN52  N5   HN51  119.29  3.000
 U19  HN52  N5   C10   120.93  3.000
 U19  HN51  N5   C10   119.78  3.000
 U19  N3    N6   C10   110.27  3.000
 U19  C9    N3   N6    109.90  3.000
 U19  N4    C9   N3    122.86  3.000
 U19  N4    C9   C8    130.73  3.000
 U19  N3    C9   C8    106.41  3.000
 U19  HN42  N4   C9    110.88  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
 U19  CONST_01  C5    C2  C6   C3     0.00   0.0  0
 U19  CONST_02  C5    C4  C1   C3     0.00   0.0  0
 U19  CONST_03  C4    C1  C3   C6     0.00   0.0  0
 U19  CONST_04  C4    C5  C2   C6     0.00   0.0  0
 U19  CONST_05  C1    C3  C6   C2     0.00   0.0  0
 U19  CONST_06  C1    C4  C5   C2     0.00   0.0  0
 U19  CONST_07  N3    N6  C10  C8     0.00   0.0  0
 U19  CONST_08  N6    N3  C9   C8     0.00   0.0  0
 U19  CONST_09  C2    C6  C3   C7   180.00   0.0  0
 U19  CONST_10  C4    C1  C3   C7   180.00   0.0  0
 U19  CONST_11  N1    C1  C3   C6   180.00   0.0  0
 U19  CONST_12  N1    C1  C4   C5   180.00   0.0  0
 U19  CONST_13  N3    N6  C10  N5   180.00   0.0  0
 U19  CONST_14  N4    C9  N3   N6   180.00   0.0  0
 U19  CONST_15  H2    C2  C6   C3   180.00   0.0  0
 U19  CONST_16  H4    C4  C1   C3   180.00   0.0  0
 U19  CONST_17  H5    C5  C2   C6   180.00   0.0  0
 U19  CONST_18  H6    C6  C3   C1   180.00   0.0  0
 U19  CONST_19  N2    N1  C1   C3   180.00   0.0  0
 U19  CONST_20  N2    N1  C1   C4     0.00   0.0  0
 U19  CONST_21  C10   C8  N2   N1     0.00   0.0  0
 U19  CONST_22  C9    C8  N2   N1   180.00   0.0  0
 U19  CONST_23  HN51  N5  C10  C8     0.00   0.0  0
 U19  CONST_24  HN52  N5  C10  C8   180.00   0.0  0
 U19  CONST_25  HN42  N4  C9   C8   180.00   0.0  0
 U19  Var_01    C6    C3  C7   F3  -119.77  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
 U19  plan-1  C1    0.020
 U19  plan-1  N1    0.020
 U19  plan-1  N2    0.020
 U19  plan-1  C8    0.020
 U19  plan-1  C10   0.020
 U19  plan-1  N5    0.020
 U19  plan-1  N6    0.020
 U19  plan-1  N3    0.020
 U19  plan-1  C9    0.020
 U19  plan-1  N4    0.020
 U19  plan-1  HN51  0.020
 U19  plan-1  HN52  0.020
 U19  plan-1  HN42  0.020
 U19  plan-2  C7    0.020
 U19  plan-2  C3    0.020
 U19  plan-2  C6    0.020
 U19  plan-2  C2    0.020
 U19  plan-2  C1    0.020
 U19  plan-2  C4    0.020
 U19  plan-2  C5    0.020
 U19  plan-2  N1    0.020
 U19  plan-2  N2    0.020
 U19  plan-2  H6    0.020
 U19  plan-2  H2    0.020
 U19  plan-2  H4    0.020
 U19  plan-2  H5    0.020

