# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:45:35 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: ~{N}'-(2-fluorophenyl)-1,2-oxazole-5-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1NNC(=O)c2oncc2
#
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
 LVP  LVP  ~{N}'-(2-fluorophenyl)-1,2-oxazole-5-carbohydrazide  ligand  24  16  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LVP
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
 LVP  N1  N  NH1   0  -0.515  -18.3243  -18.3731   0.6175
 LVP  C4  C  CR6   0   0.184  -17.8882  -19.2977  -1.5108
 LVP  C5  C  CR16  0  -0.307  -16.8824  -20.1421  -1.0480
 LVP  C6  C  C     0   0.500  -17.3800  -17.4504   0.9030
 LVP  C7  C  CR5   0   0.325  -17.0473  -17.2950   2.3368
 LVP  C8  C  CR15  0  -0.438  -16.1516  -16.4774   2.9360
 LVP  N   N  NH1   0  -0.524  -18.7417  -18.5887  -0.6660
 LVP  C   C  CR16  0  -0.261  -16.1019  -20.8676  -1.9388
 LVP  O   O  O     0  -0.432  -16.8147  -16.7749   0.0678
 LVP  C1  C  CR16  0  -0.267  -16.3085  -20.7712  -3.3063
 LVP  C2  C  CR16  0  -0.404  -17.3111  -19.9361  -3.7854
 LVP  C3  C  CR6   0   0.474  -18.0747  -19.2239  -2.8895
 LVP  C9  C  CR15  0  -0.053  -16.3010  -16.7959   4.3059
 LVP  F   F  F     0  -0.321  -19.0467  -18.4088  -3.3481
 LVP  N2  N  N     0  -0.127  -17.2027  -17.7149   4.4886
 LVP  O1  O  O     0  -0.339  -17.6742  -18.0323   3.2575
 LVP  H1  H  HNH1  0   0.426  -18.8138  -18.8824   1.3377
 LVP  H2  H  HCR6  0   0.270  -16.7063  -20.2367   0.0151
 LVP  H3  H  HCR5  0   0.299  -15.4878  -15.7613   2.4837
 LVP  H4  H  HNH1  0   0.397  -19.1836  -17.7772  -1.0742
 LVP  H5  H  HCR6  0   0.261  -15.3252  -21.5132  -1.5506
 LVP  H6  H  HCR6  0   0.263  -15.7004  -21.3365  -3.9986
 LVP  H7  H  HCR6  0   0.280  -17.5004  -19.8352  -4.8464
 LVP  H8  H  HCR5  0   0.307  -15.7772  -16.3831   5.1543

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
 LVP  C2  C1  aromatic  1.390  0.020  1.390
 LVP  C2  C3  aromatic  1.376  0.020  1.376
 LVP  C1  C   aromatic  1.386  0.020  1.386
 LVP  F   C3  single    1.349  0.020  1.349
 LVP  C3  C4  aromatic  1.393  0.020  1.393
 LVP  C   C5  aromatic  1.389  0.020  1.389
 LVP  C4  C5  aromatic  1.392  0.020  1.392
 LVP  C4  N   single    1.395  0.020  1.395
 LVP  N   N1  single    1.367  0.020  1.367
 LVP  O   C6  double    1.214  0.020  1.214
 LVP  N1  C6  single    1.351  0.020  1.351
 LVP  C6  C7  single    1.480  0.020  1.480
 LVP  C7  C8  aromatic  1.353  0.020  1.353
 LVP  C7  O1  aromatic  1.336  0.020  1.336
 LVP  C8  C9  aromatic  1.414  0.020  1.414
 LVP  O1  N2  aromatic  1.356  0.020  1.356
 LVP  C9  N2  aromatic  1.300  0.020  1.300
 LVP  N1  H1  single    0.860  0.020  1.020
 LVP  C5  H2  single    0.930  0.020  1.080
 LVP  C8  H3  single    0.930  0.020  1.080
 LVP  N   H4  single    0.890  0.020  1.040
 LVP  C   H5  single    0.930  0.020  1.080
 LVP  C1  H6  single    0.930  0.020  1.080
 LVP  C2  H7  single    0.930  0.020  1.080
 LVP  C9  H8  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
 LVP  H1  N1  N   116.27  3.000
 LVP  H1  N1  C6  122.23  3.000
 LVP  N   N1  C6  121.31  3.000
 LVP  C3  C4  N   119.38  3.000
 LVP  N   C4  C5  123.31  3.000
 LVP  C3  C4  C5  117.24  3.000
 LVP  H2  C5  C   119.55  3.000
 LVP  H2  C5  C4  119.82  3.000
 LVP  C   C5  C4  120.64  3.000
 LVP  O   C6  C7  120.23  3.000
 LVP  C7  C6  N1  115.69  3.000
 LVP  O   C6  N1  124.08  3.000
 LVP  O1  C7  C8  109.82  3.000
 LVP  O1  C7  C6  120.28  3.000
 LVP  C8  C7  C6  129.90  3.000
 LVP  H3  C8  C9  128.47  3.000
 LVP  H3  C8  C7  128.65  3.000
 LVP  C9  C8  C7  102.89  3.000
 LVP  H4  N   C4  115.55  3.000
 LVP  H4  N   N1  112.73  3.000
 LVP  C4  N   N1  117.52  3.000
 LVP  H5  C   C1  120.15  3.000
 LVP  H5  C   C5  119.01  3.000
 LVP  C1  C   C5  120.84  3.000
 LVP  H6  C1  C2  119.95  3.000
 LVP  H6  C1  C   120.76  3.000
 LVP  C2  C1  C   119.29  3.000
 LVP  H7  C2  C3  119.54  3.000
 LVP  H7  C2  C1  121.33  3.000
 LVP  C3  C2  C1  119.13  3.000
 LVP  F   C3  C2  119.43  3.000
 LVP  F   C3  C4  117.70  3.000
 LVP  C2  C3  C4  122.87  3.000
 LVP  H8  C9  N2  119.77  3.000
 LVP  H8  C9  C8  128.61  3.000
 LVP  N2  C9  C8  111.62  3.000
 LVP  O1  N2  C9  106.20  3.000
 LVP  N2  O1  C7  109.48  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
 LVP  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 LVP  CONST_02  C1  C   C5  C4    0.00   0.0  0
 LVP  CONST_03  C2  C1  C   C5    0.00   0.0  0
 LVP  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 LVP  CONST_05  N2  C9  C8  C7    0.00   0.0  0
 LVP  CONST_06  C9  N2  O1  C7    0.00   0.0  0
 LVP  CONST_07  N2  O1  C7  C8    0.00   0.0  0
 LVP  CONST_08  O1  N2  C9  C8    0.00   0.0  0
 LVP  CONST_09  C3  C2  C1  C     0.00   0.0  0
 LVP  CONST_10  C3  C4  C5  C     0.00   0.0  0
 LVP  CONST_11  O1  C7  C8  C9    0.00   0.0  0
 LVP  CONST_12  F   C3  C4  C5  180.00   0.0  0
 LVP  CONST_13  C9  C8  C7  C6  180.00   0.0  0
 LVP  CONST_14  N2  O1  C7  C6  180.00   0.0  0
 LVP  CONST_15  C2  C3  C4  N   180.00   0.0  0
 LVP  CONST_16  C   C5  C4  N   180.00   0.0  0
 LVP  CONST_17  F   C3  C2  C1  180.00   0.0  0
 LVP  CONST_18  H7  C2  C3  C4  180.00   0.0  0
 LVP  CONST_19  H5  C   C5  C4  180.00   0.0  0
 LVP  CONST_20  H6  C1  C   C5  180.00   0.0  0
 LVP  CONST_21  H8  C9  C8  C7  180.00   0.0  0
 LVP  CONST_22  H2  C5  C   C1  180.00   0.0  0
 LVP  CONST_23  H3  C8  C9  N2  180.00   0.0  0
 LVP  CONST_27  N   N1  C6  C7  180.00   0.0  0
 LVP  CONST_29  H1  N1  C6  C7    0.00   0.0  0
 LVP  CONST_30  O   C6  N1  N     0.00   0.0  0
 LVP  Var_01    C8  C7  C6  N1  179.39  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
 LVP  plan-1  C6  0.020
 LVP  plan-1  C7  0.020
 LVP  plan-1  C8  0.020
 LVP  plan-1  C9  0.020
 LVP  plan-1  N2  0.020
 LVP  plan-1  O1  0.020
 LVP  plan-1  H3  0.020
 LVP  plan-1  H8  0.020
 LVP  plan-2  C4  0.020
 LVP  plan-2  C5  0.020
 LVP  plan-2  N   0.020
 LVP  plan-2  C   0.020
 LVP  plan-2  C1  0.020
 LVP  plan-2  C2  0.020
 LVP  plan-2  C3  0.020
 LVP  plan-2  F   0.020
 LVP  plan-2  H2  0.020
 LVP  plan-2  H5  0.020
 LVP  plan-2  H6  0.020
 LVP  plan-2  H7  0.020
 LVP  plan-3  N1  0.020
 LVP  plan-3  C6  0.020
 LVP  plan-3  C7  0.020
 LVP  plan-3  N   0.020
 LVP  plan-3  O   0.020
 LVP  plan-3  H1  0.020
 LVP  plan-4  N1  0.020
 LVP  plan-4  C4  0.020
 LVP  plan-4  N   0.020
 LVP  plan-4  H4  0.020

