# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:35:44 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (3Z)-3-imino-4-{(E)-[3-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=C(N=Nc2cccc(c2)C(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
 U12  U12  (3Z)-3-imino-4-{(E)-[3-(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_U12
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
 U12  F3    F  F     0  -0.314   4.0167   1.2729   1.1539
 U12  C10   C  CT    0   1.055   3.9365   0.5832   0.0060
 U12  F1    F  F     0  -0.302   5.0947  -0.0652  -0.1409
 U12  F2    F  F     0  -0.313   3.8667   1.4920  -0.9768
 U12  C8    C  CR6   0  -0.180   2.7550  -0.3356  -0.0034
 U12  C5    C  CR16  0  -0.292   2.9132  -1.7134   0.0066
 U12  C9    C  CR16  0  -0.230   1.7850  -2.5280   0.0120
 U12  C6    C  CR16  0  -0.274   0.5164  -1.9819   0.0092
 U12  C7    C  CR16  0  -0.323   1.4827   0.2238  -0.0033
 U12  C4    C  CR6   0   0.270   0.3580  -0.5923   0.0024
 U12  N6    N  N     0  -0.353  -0.8745   0.0760  -0.0010
 U12  N3    N  N     0  -0.197  -1.8796  -0.6725   0.0073
 U12  C1    C  CR5   0   0.004  -3.0725  -0.0283   0.0040
 U12  C3    C  CR5   0   0.326  -4.3661  -0.6720   0.0145
 U12  N5    N  N     0  -0.537  -4.6793  -1.8911   0.0279
 U12  N4    N  N     0  -0.204  -5.3552   0.3950   0.0064
 U12  N1    N  N     0  -0.210  -4.7887   1.4935  -0.0069
 U12  C2    C  CR5   0   0.508  -3.3631   1.3171  -0.0100
 U12  N2    N  NH2   0  -0.769  -2.6052   2.3829  -0.0251
 U12  H5    H  HCR6  0   0.276   3.8947  -2.1660   0.0117
 U12  H9    H  HCR6  0   0.274   1.9059  -3.6028   0.0181
 U12  H6    H  HCR6  0   0.276  -0.3513  -2.6268   0.0117
 U12  H7    H  HCR6  0   0.277   1.3396   1.2976  -0.0096
 U12  HN52  H  H     0   0.368  -5.6905  -2.0051   0.0323
 U12  HN21  H  HNH2  0   0.434  -1.6016   2.2749  -0.0295
 U12  HN22  H  HNH2  0   0.429  -3.0079   3.3075  -0.0325

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
 U12  F3   C10   single    1.342  0.020  1.342
 U12  C10  F1    single    1.335  0.020  1.335
 U12  C10  F2    single    1.340  0.020  1.340
 U12  C10  C8    single    1.497  0.020  1.497
 U12  C8   C5    aromatic  1.387  0.020  1.387
 U12  C8   C7    aromatic  1.390  0.020  1.390
 U12  C5   C9    aromatic  1.392  0.020  1.392
 U12  C5   H5    single    0.930  0.020  1.080
 U12  C9   C6    aromatic  1.381  0.020  1.381
 U12  C9   H9    single    0.930  0.020  1.080
 U12  C6   C4    aromatic  1.399  0.020  1.399
 U12  C6   H6    single    0.930  0.020  1.080
 U12  C7   C4    aromatic  1.390  0.020  1.390
 U12  C7   H7    single    0.930  0.020  1.080
 U12  C4   N6    single    1.402  0.020  1.402
 U12  N6   N3    double    1.253  0.020  1.253
 U12  N3   C1    single    1.356  0.020  1.356
 U12  C1   C3    single    1.445  0.020  1.445
 U12  C1   C2    double    1.376  0.020  1.376
 U12  C3   N5    double    1.259  0.020  1.259
 U12  C3   N4    single    1.455  0.020  1.455
 U12  N5   HN52  single    0.890  0.020  1.040
 U12  N4   N1    double    1.236  0.020  1.236
 U12  N1   C2    single    1.436  0.020  1.436
 U12  C2   N2    single    1.308  0.020  1.308
 U12  N2   HN21  single    0.860  0.020  1.020
 U12  N2   HN22  single    0.860  0.020  1.020

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
 U12  C8    C10  F2    111.75  3.000
 U12  C8    C10  F1    112.69  3.000
 U12  F2    C10  F1    107.08  3.000
 U12  C8    C10  F3    111.61  3.000
 U12  F2    C10  F3    106.38  3.000
 U12  F1    C10  F3    106.97  3.000
 U12  C7    C8   C5    120.28  3.000
 U12  C7    C8   C10   118.39  3.000
 U12  C5    C8   C10   121.32  3.000
 U12  H5    C5   C9    119.41  3.000
 U12  H5    C5   C8    121.31  3.000
 U12  C9    C5   C8    119.28  3.000
 U12  H9    C9   C6    119.71  3.000
 U12  H9    C9   C5    119.41  3.000
 U12  C6    C9   C5    120.88  3.000
 U12  H6    C6   C4    120.12  3.000
 U12  H6    C6   C9    120.09  3.000
 U12  C4    C6   C9    119.79  3.000
 U12  H7    C7   C4    118.38  3.000
 U12  H7    C7   C8    121.32  3.000
 U12  C4    C7   C8    120.30  3.000
 U12  N6    C4   C7    115.57  3.000
 U12  N6    C4   C6    124.97  3.000
 U12  C7    C4   C6    119.46  3.000
 U12  N3    N6   C4    114.86  3.000
 U12  C1    N3   N6    114.95  3.000
 U12  C2    C1   C3    104.27  3.000
 U12  C2    C1   N3    130.56  3.000
 U12  C3    C1   N3    125.17  3.000
 U12  N4    C3   N5    122.76  3.000
 U12  N4    C3   C1    106.37  3.000
 U12  N5    C3   C1    130.87  3.000
 U12  HN52  N5   C3    110.84  3.000
 U12  N1    N4   C3    109.89  3.000
 U12  C2    N1   N4    110.22  3.000
 U12  N2    C2   N1    118.36  3.000
 U12  N2    C2   C1    132.40  3.000
 U12  N1    C2   C1    109.24  3.000
 U12  HN22  N2   HN21  119.67  3.000
 U12  HN22  N2   C2    121.05  3.000
 U12  HN21  N2   C2    119.28  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
 U12  CONST_01  C6    C9  C5   C8      0.00   0.0  0
 U12  CONST_02  C6    C4  C7   C8      0.00   0.0  0
 U12  CONST_03  C4    C7  C8   C5      0.00   0.0  0
 U12  CONST_04  C4    C6  C9   C5      0.00   0.0  0
 U12  CONST_05  C7    C8  C5   C9      0.00   0.0  0
 U12  CONST_06  C7    C4  C6   C9      0.00   0.0  0
 U12  CONST_07  N1    N4  C3   C1      0.00   0.0  0
 U12  CONST_08  N4    N1  C2   C1      0.00   0.0  0
 U12  CONST_09  C9    C5  C8   C10   180.00   0.0  0
 U12  CONST_10  C4    C7  C8   C10   180.00   0.0  0
 U12  CONST_11  N6    C4  C7   C8    180.00   0.0  0
 U12  CONST_12  N6    C4  C6   C9    180.00   0.0  0
 U12  CONST_13  N1    N4  C3   N5    180.00   0.0  0
 U12  CONST_14  N2    C2  N1   N4    180.00   0.0  0
 U12  CONST_15  H9    C9  C5   C8    180.00   0.0  0
 U12  CONST_16  H7    C7  C8   C5    180.00   0.0  0
 U12  CONST_17  H6    C6  C9   C5    180.00   0.0  0
 U12  CONST_18  H5    C5  C9   C6    180.00   0.0  0
 U12  CONST_19  N3    N6  C4   C6      0.00   0.0  0
 U12  CONST_20  N3    N6  C4   C7    180.00   0.0  0
 U12  CONST_21  C3    C1  N3   N6    180.00   0.0  0
 U12  CONST_22  C2    C1  N3   N6      0.00   0.0  0
 U12  CONST_23  HN52  N5  C3   C1    180.00   0.0  0
 U12  CONST_24  HN21  N2  C2   C1      0.00   0.0  0
 U12  CONST_25  HN22  N2  C2   C1    180.00   0.0  0
 U12  Var_01    C5    C8  C10  F3   -112.68  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
 U12  plan-1  C4    0.020
 U12  plan-1  N6    0.020
 U12  plan-1  N3    0.020
 U12  plan-1  C1    0.020
 U12  plan-1  C3    0.020
 U12  plan-1  N5    0.020
 U12  plan-1  N4    0.020
 U12  plan-1  N1    0.020
 U12  plan-1  C2    0.020
 U12  plan-1  N2    0.020
 U12  plan-1  HN52  0.020
 U12  plan-1  HN21  0.020
 U12  plan-1  HN22  0.020
 U12  plan-2  C10   0.020
 U12  plan-2  C8    0.020
 U12  plan-2  C5    0.020
 U12  plan-2  C9    0.020
 U12  plan-2  C6    0.020
 U12  plan-2  C7    0.020
 U12  plan-2  C4    0.020
 U12  plan-2  N6    0.020
 U12  plan-2  N3    0.020
 U12  plan-2  H5    0.020
 U12  plan-2  H9    0.020
 U12  plan-2  H6    0.020
 U12  plan-2  H7    0.020

