# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:04:42 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (3E)-4-[(E)-(4-fluorophenyl)diazenyl]-3-imino-3H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=C(N=Nc2ccc(F)cc2)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
 U13  U13  (3E)-4-[(E)-(4-fluorophenyl)diazenyl]-3-imino-3H-pyrazol-5-amine  ligand  23  16  .  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_U13
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
 U13  F7    F  F     0  -0.312   5.4451  -0.3643   0.0068
 U13  C3    C  CR6   0   0.523   4.1180  -0.1733   0.0077
 U13  C6    C  CR16  0  -0.398   3.2839  -1.2795   0.0073
 U13  C2    C  CR16  0  -0.265   1.9154  -1.0855   0.0084
 U13  C5    C  CR6   0   0.234   1.3853   0.2085   0.0093
 U13  C4    C  CR16  0  -0.276   2.2527   1.2992   0.0093
 U13  C1    C  CR16  0  -0.402   3.6266   1.1171   0.0087
 U13  N9    N  N     0  -0.344   0.0178   0.5146   0.0098
 U13  N13   N  N     0  -0.204  -0.7509  -0.4743   0.0131
 U13  C14   C  CR5   0   0.003  -2.0748  -0.1670   0.0123
 U13  C19   C  CR5   0   0.502  -2.7103   1.0519   0.0035
 U13  N16   N  NH2   0  -0.774  -2.2590   2.2818  -0.0054
 U13  N20   N  N     0  -0.211  -4.1319   0.8458   0.0043
 U13  N17   N  N     0  -0.207  -4.3887  -0.3634   0.0130
 U13  C15   C  CR5   0   0.324  -3.1516  -1.1297   0.0190
 U13  N18   N  N     0  -0.539  -3.1308  -2.3885   0.0289
 U13  H6    H  HCR6  0   0.286   3.7007  -2.2782   0.0050
 U13  H2    H  HCR6  0   0.277   1.2554  -1.9417   0.0081
 U13  H4    H  HCR6  0   0.273   1.8408   2.3003   0.0100
 U13  H1    H  HCR6  0   0.285   4.3008   1.9632   0.0091
 U13  H161  H  HNH2  0   0.432  -1.2621   2.4384  -0.0062
 U13  H162  H  HNH2  0   0.427  -2.8902   3.0679  -0.0125
 U13  H182  H  H     0   0.367  -4.0762  -2.7650   0.0313

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
 U13  F7   C3    single    1.341  0.020  1.341
 U13  C3   C6    aromatic  1.385  0.020  1.385
 U13  C3   C1    aromatic  1.381  0.020  1.381
 U13  C6   C2    aromatic  1.382  0.020  1.382
 U13  C6   H6    single    0.930  0.020  1.080
 U13  C2   C5    aromatic  1.398  0.020  1.398
 U13  C2   H2    single    0.930  0.020  1.080
 U13  C5   C4    aromatic  1.394  0.020  1.394
 U13  C5   N9    single    1.401  0.020  1.401
 U13  C4   C1    aromatic  1.386  0.020  1.386
 U13  C4   H4    single    0.930  0.020  1.080
 U13  C1   H1    single    0.930  0.020  1.080
 U13  N9   N13   double    1.252  0.020  1.252
 U13  N13  C14   single    1.359  0.020  1.359
 U13  C14  C19   double    1.375  0.020  1.375
 U13  C14  C15   single    1.444  0.020  1.444
 U13  C19  N16   single    1.310  0.020  1.310
 U13  C19  N20   single    1.436  0.020  1.436
 U13  N16  H161  single    0.860  0.020  1.020
 U13  N16  H162  single    0.860  0.020  1.020
 U13  N20  N17   double    1.236  0.020  1.236
 U13  N17  C15   single    1.455  0.020  1.455
 U13  C15  N18   double    1.259  0.020  1.259
 U13  N18  H182  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
 U13  C1    C3   C6    122.14  3.000
 U13  C1    C3   F7    119.04  3.000
 U13  C6    C3   F7    118.83  3.000
 U13  H6    C6   C2    120.72  3.000
 U13  H6    C6   C3    120.33  3.000
 U13  C2    C6   C3    118.95  3.000
 U13  H2    C2   C5    120.10  3.000
 U13  H2    C2   C6    119.56  3.000
 U13  C5    C2   C6    120.34  3.000
 U13  N9    C5   C4    115.88  3.000
 U13  N9    C5   C2    124.89  3.000
 U13  C4    C5   C2    119.23  3.000
 U13  H4    C4   C1    119.91  3.000
 U13  H4    C4   C5    119.14  3.000
 U13  C1    C4   C5    120.95  3.000
 U13  H1    C1   C4    121.00  3.000
 U13  H1    C1   C3    120.61  3.000
 U13  C4    C1   C3    118.39  3.000
 U13  N13   N9   C5    115.24  3.000
 U13  C14   N13  N9    114.79  3.000
 U13  C15   C14  C19   104.26  3.000
 U13  C15   C14  N13   125.13  3.000
 U13  C19   C14  N13   130.61  3.000
 U13  N20   C19  N16   118.40  3.000
 U13  N20   C19  C14   109.29  3.000
 U13  N16   C19  C14   132.31  3.000
 U13  H162  N16  H161  119.83  3.000
 U13  H162  N16  C19   121.09  3.000
 U13  H161  N16  C19   119.08  3.000
 U13  N17   N20  C19   110.24  3.000
 U13  C15   N17  N20   109.79  3.000
 U13  N18   C15  N17   122.72  3.000
 U13  N18   C15  C14   130.85  3.000
 U13  N17   C15  C14   106.42  3.000
 U13  H182  N18  C15   110.77  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
 U13  CONST_01  C5    C2   C6   C3     0.00  0.0  0
 U13  CONST_02  C5    C4   C1   C3     0.00  0.0  0
 U13  CONST_03  C4    C1   C3   C6     0.00  0.0  0
 U13  CONST_04  C4    C5   C2   C6     0.00  0.0  0
 U13  CONST_05  C1    C3   C6   C2     0.00  0.0  0
 U13  CONST_06  C1    C4   C5   C2     0.00  0.0  0
 U13  CONST_07  N17   N20  C19  C14    0.00  0.0  0
 U13  CONST_08  N20   N17  C15  C14    0.00  0.0  0
 U13  CONST_09  C2    C6   C3   F7   180.00  0.0  0
 U13  CONST_10  C4    C1   C3   F7   180.00  0.0  0
 U13  CONST_11  N9    C5   C2   C6   180.00  0.0  0
 U13  CONST_12  N9    C5   C4   C1   180.00  0.0  0
 U13  CONST_13  N17   N20  C19  N16  180.00  0.0  0
 U13  CONST_14  N18   C15  N17  N20  180.00  0.0  0
 U13  CONST_15  H2    C2   C6   C3   180.00  0.0  0
 U13  CONST_16  H4    C4   C1   C3   180.00  0.0  0
 U13  CONST_17  H1    C1   C3   C6   180.00  0.0  0
 U13  CONST_18  H6    C6   C2   C5   180.00  0.0  0
 U13  CONST_19  N13   N9   C5   C2     0.00  0.0  0
 U13  CONST_20  N13   N9   C5   C4   180.00  0.0  0
 U13  CONST_21  C19   C14  N13  N9     0.00  0.0  0
 U13  CONST_22  C15   C14  N13  N9   180.00  0.0  0
 U13  CONST_23  H161  N16  C19  C14    0.00  0.0  0
 U13  CONST_24  H162  N16  C19  C14  180.00  0.0  0
 U13  CONST_25  H182  N18  C15  C14  180.00  0.0  0

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
 U13  plan-1  C5    0.020
 U13  plan-1  N9    0.020
 U13  plan-1  N13   0.020
 U13  plan-1  C14   0.020
 U13  plan-1  C19   0.020
 U13  plan-1  N16   0.020
 U13  plan-1  N20   0.020
 U13  plan-1  N17   0.020
 U13  plan-1  C15   0.020
 U13  plan-1  N18   0.020
 U13  plan-1  H161  0.020
 U13  plan-1  H162  0.020
 U13  plan-1  H182  0.020
 U13  plan-2  F7    0.020
 U13  plan-2  C3    0.020
 U13  plan-2  C6    0.020
 U13  plan-2  C2    0.020
 U13  plan-2  C5    0.020
 U13  plan-2  C4    0.020
 U13  plan-2  C1    0.020
 U13  plan-2  N9    0.020
 U13  plan-2  N13   0.020
 U13  plan-2  H6    0.020
 U13  plan-2  H2    0.020
 U13  plan-2  H4    0.020
 U13  plan-2  H1    0.020

