# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:29:59 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-(4-fluorophenyl)acetohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)Cc1ccc(F)cc1
#
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
 45Y  45Y  2-(4-fluorophenyl)acetohydrazide  ligand  21  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_45Y
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
 45Y  C4  C  CR16  0  -0.276   0.7265  -1.1608  -0.4553
 45Y  C5  C  CR16  0  -0.398   2.0193  -1.3212   0.0250
 45Y  C6  C  CH2   0  -0.675  -1.1970   0.2559  -1.2324
 45Y  N1  N  NH2   0  -0.639  -4.2545   0.0276   0.8619
 45Y  C7  C  C     0   0.545  -2.1438   0.5841  -0.0864
 45Y  O   O  O     0  -0.473  -1.8880   1.4497   0.7309
 45Y  N   N  NH1   0  -0.513  -3.2661  -0.1561  -0.0879
 45Y  C3  C  CR6   0   0.127   0.2148   0.1004  -0.7455
 45Y  C2  C  CR16  0  -0.280   1.0295   1.2111  -0.5429
 45Y  C1  C  CR16  0  -0.400   2.3249   1.0737  -0.0655
 45Y  C   C  CR6   0   0.510   2.7956  -0.1951   0.2127
 45Y  F   F  F     0  -0.318   4.0502  -0.3365   0.6745
 45Y  H1  H  HCR6  0   0.261   0.1122  -2.0398  -0.6079
 45Y  H2  H  HCR6  0   0.278   2.4122  -2.3048   0.2461
 45Y  H3  H  HCH2  0   0.272  -1.5153  -0.6421  -1.7645
 45Y  H4  H  HCH2  0   0.293  -1.2631   1.0808  -1.9468
 45Y  H5  H  HNH2  0   0.372  -5.1244   0.2449   0.3931
 45Y  H6  H  HNH2  0   0.371  -4.3906  -0.8392   1.3661
 45Y  H7  H  HNH1  0   0.403  -3.3862  -0.8703  -0.7912
 45Y  H8  H  HCR6  0   0.260   0.6563   2.2015  -0.7690
 45Y  H9  H  HCR6  0   0.278   2.9567   1.9392   0.0856

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
 45Y  O   C7  double    1.218  0.020  1.218
 45Y  N1  N   single    1.383  0.020  1.383
 45Y  F   C   single    1.344  0.020  1.344
 45Y  C7  N   single    1.344  0.020  1.344
 45Y  C7  C6  single    1.522  0.020  1.522
 45Y  C1  C   aromatic  1.382  0.020  1.382
 45Y  C1  C2  aromatic  1.387  0.020  1.387
 45Y  C   C5  aromatic  1.381  0.020  1.381
 45Y  C2  C3  aromatic  1.392  0.020  1.392
 45Y  C5  C4  aromatic  1.388  0.020  1.388
 45Y  C3  C4  aromatic  1.392  0.020  1.392
 45Y  C3  C6  single    1.502  0.020  1.502
 45Y  C4  H1  single    0.930  0.020  1.080
 45Y  C5  H2  single    0.930  0.020  1.080
 45Y  C6  H3  single    0.970  0.020  1.090
 45Y  C6  H4  single    0.970  0.020  1.090
 45Y  N1  H5  single    0.890  0.020  1.040
 45Y  N1  H6  single    0.890  0.020  1.040
 45Y  N   H7  single    0.860  0.020  1.020
 45Y  C2  H8  single    0.930  0.020  1.080
 45Y  C1  H9  single    0.930  0.020  1.080

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
 45Y  H1  C4  C3  119.83  3.000
 45Y  H1  C4  C5  118.88  3.000
 45Y  C3  C4  C5  121.28  3.000
 45Y  H2  C5  C   120.63  3.000
 45Y  H2  C5  C4  120.92  3.000
 45Y  C   C5  C4  118.45  3.000
 45Y  H4  C6  H3  106.55  3.000
 45Y  H4  C6  C3  110.30  3.000
 45Y  H3  C6  C3  110.31  3.000
 45Y  H4  C6  C7  106.96  3.000
 45Y  H3  C6  C7  111.28  3.000
 45Y  C3  C6  C7  111.28  3.000
 45Y  H6  N1  H5  107.41  3.000
 45Y  H6  N1  N   108.94  3.000
 45Y  H5  N1  N   108.95  3.000
 45Y  N   C7  O   124.57  3.000
 45Y  N   C7  C6  113.56  3.000
 45Y  O   C7  C6  121.86  3.000
 45Y  H7  N   C7  119.31  3.000
 45Y  H7  N   N1  119.17  3.000
 45Y  C7  N   N1  121.52  3.000
 45Y  C2  C3  C6  120.98  3.000
 45Y  C6  C3  C4  120.48  3.000
 45Y  C2  C3  C4  118.52  3.000
 45Y  H8  C2  C1  118.98  3.000
 45Y  H8  C2  C3  119.86  3.000
 45Y  C1  C2  C3  121.15  3.000
 45Y  H9  C1  C   120.49  3.000
 45Y  H9  C1  C2  120.93  3.000
 45Y  C   C1  C2  118.58  3.000
 45Y  F   C   C1  118.93  3.000
 45Y  C1  C   C5  122.01  3.000
 45Y  F   C   C5  119.06  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
 45Y  CONST_01  C1  C   C5  C4    0.00   0.0  0
 45Y  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 45Y  CONST_03  C2  C1  C   C5    0.00   0.0  0
 45Y  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 45Y  CONST_05  C   C1  C2  C3    0.00   0.0  0
 45Y  CONST_06  C   C5  C4  C3    0.00   0.0  0
 45Y  CONST_07  F   C   C5  C4  180.00   0.0  0
 45Y  CONST_08  C6  C3  C4  C5  180.00   0.0  0
 45Y  CONST_09  C1  C2  C3  C6  180.00   0.0  0
 45Y  CONST_10  F   C   C1  C2  180.00   0.0  0
 45Y  CONST_11  H8  C2  C3  C4  180.00   0.0  0
 45Y  CONST_12  H9  C1  C   C5  180.00   0.0  0
 45Y  CONST_13  H2  C5  C4  C3  180.00   0.0  0
 45Y  CONST_14  H1  C4  C3  C2  180.00   0.0  0
 45Y  CONST_15  N1  N   C7  C6  180.00   0.0  0
 45Y  CONST_16  O   C7  N   N1    0.00   0.0  0
 45Y  CONST_17  H7  N   C7  C6    0.00   0.0  0
 45Y  Var_01    C7  C6  C3  C4   95.93  30.0  2
 45Y  Var_02    C3  C6  C7  O    47.65  30.0  3
 45Y  Var_03    H5  N1  N   C7  122.25  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
 45Y  plan-1  C4  0.020
 45Y  plan-1  C5  0.020
 45Y  plan-1  C6  0.020
 45Y  plan-1  C3  0.020
 45Y  plan-1  C2  0.020
 45Y  plan-1  C1  0.020
 45Y  plan-1  C   0.020
 45Y  plan-1  F   0.020
 45Y  plan-1  H1  0.020
 45Y  plan-1  H2  0.020
 45Y  plan-1  H8  0.020
 45Y  plan-1  H9  0.020
 45Y  plan-2  C6  0.020
 45Y  plan-2  N1  0.020
 45Y  plan-2  C7  0.020
 45Y  plan-2  O   0.020
 45Y  plan-2  N   0.020
 45Y  plan-2  H7  0.020

