# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 19:23:33 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 7-fluoro-3-(hydroxyamino)-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC1=C2C=CC=C(F)C2=NC1=O
#
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
 AJV  AJV  7-fluoro-3-(hydroxyamino)-2H-indol-2-one  ligand  18  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AJV
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
 AJV  C4  C  CR56  0   0.056   0.1553  -0.6214  -0.0272
 AJV  C5  C  CR16  0  -0.274  -0.2775  -1.9490  -0.0515
 AJV  C6  C  CR5   0   0.394   1.1515   1.5375   0.0135
 AJV  C7  C  CR5   0   0.209   1.4219   0.0065  -0.0280
 AJV  N   N  N     0  -0.563  -0.1623   1.7262   0.0476
 AJV  C   C  CR16  0  -0.278  -1.6357  -2.1876  -0.0214
 AJV  O   O  O     0  -0.461   2.0722   2.3387   0.0132
 AJV  C1  C  CR16  0  -0.386  -2.5365  -1.1143   0.0294
 AJV  C2  C  CR6   0   0.476  -2.0942   0.1892   0.0514
 AJV  C3  C  CR56  0   0.083  -0.7354   0.4870   0.0255
 AJV  F   F  F     0  -0.309  -2.9808   1.1949   0.1000
 AJV  O1  O  OH1   0  -0.490   2.8797  -1.7479  -0.1868
 AJV  H1  H  HCR6  0   0.273   0.4263  -2.7675  -0.0935
 AJV  H3  H  HCR6  0   0.273  -2.0171  -3.1984  -0.0375
 AJV  H4  H  HCR6  0   0.293  -3.6021  -1.3064   0.0516
 AJV  H5  H  HOH1  0   0.510   3.6070  -1.9525   0.4212
 AJV  H6  H  HNH1  0   0.456   3.4163   0.1974  -0.0668
 AJV  N1  N  NH1   0  -0.263   2.6187  -0.4387  -0.0503

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
 AJV  O   C6  double  1.220  0.020  1.220
 AJV  O1  N1  single  1.342  0.020  1.342
 AJV  C6  N   single  1.328  0.020  1.328
 AJV  C6  C7  single  1.555  0.020  1.555
 AJV  N   C3  double  1.365  0.020  1.365
 AJV  N1  C7  single  1.277  0.020  1.277
 AJV  C7  C4  double  1.414  0.020  1.414
 AJV  C3  C4  single  1.423  0.020  1.423
 AJV  C3  C2  single  1.391  0.020  1.391
 AJV  C4  C5  single  1.397  0.020  1.397
 AJV  F   C2  single  1.342  0.020  1.342
 AJV  C2  C1  double  1.377  0.020  1.377
 AJV  C5  C   double  1.379  0.020  1.379
 AJV  C1  C   single  1.402  0.020  1.402
 AJV  C5  H1  single  0.930  0.020  1.080
 AJV  C   H3  single  0.930  0.020  1.080
 AJV  C1  H4  single  0.930  0.020  1.080
 AJV  O1  H5  single  0.850  0.020  0.980
 AJV  N1  H6  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
 AJV  C3  C4  C7  102.41  3.000
 AJV  C3  C4  C5  123.17  3.000
 AJV  C7  C4  C5  134.42  3.000
 AJV  H1  C5  C   120.75  3.000
 AJV  H1  C5  C4  121.27  3.000
 AJV  C   C5  C4  117.98  3.000
 AJV  O   C6  N   130.78  3.000
 AJV  N   C6  C7  108.22  3.000
 AJV  O   C6  C7  121.00  3.000
 AJV  N1  C7  C6  120.44  3.000
 AJV  N1  C7  C4  133.21  3.000
 AJV  C6  C7  C4  106.35  3.000
 AJV  C3  N   C6  106.61  3.000
 AJV  H3  C   C1  119.34  3.000
 AJV  H3  C   C5  120.60  3.000
 AJV  C1  C   C5  120.06  3.000
 AJV  H4  C1  C2  118.93  3.000
 AJV  H4  C1  C   119.81  3.000
 AJV  C2  C1  C   121.26  3.000
 AJV  F   C2  C3  119.06  3.000
 AJV  F   C2  C1  119.87  3.000
 AJV  C3  C2  C1  121.07  3.000
 AJV  C2  C3  N   127.14  3.000
 AJV  C2  C3  C4  116.44  3.000
 AJV  N   C3  C4  116.41  3.000
 AJV  H5  O1  N1  106.74  3.000
 AJV  H6  N1  O1  117.04  3.000
 AJV  H6  N1  C7  121.03  3.000
 AJV  O1  N1  C7  121.61  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
 AJV  Var_01  O1  N1  C7  C4  5.35  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
 AJV  plan-1  C4  0.020
 AJV  plan-1  C5  0.020
 AJV  plan-1  C6  0.020
 AJV  plan-1  C7  0.020
 AJV  plan-1  N   0.020
 AJV  plan-1  C   0.020
 AJV  plan-1  O   0.020
 AJV  plan-1  C1  0.020
 AJV  plan-1  C2  0.020
 AJV  plan-1  C3  0.020
 AJV  plan-1  F   0.020
 AJV  plan-1  H1  0.020
 AJV  plan-1  H3  0.020
 AJV  plan-1  H4  0.020
 AJV  plan-1  N1  0.020

