# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 03:38:43 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: N-hydroxy-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1coc(n1)c2ccccc2C(F)(F)F
#
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
 IKY  IKY  N-hydroxy-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide  ligand  26  19  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IKY
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
 IKY  FAC  F  F     0  -0.299  -3.4475  -1.3663  -1.3217
 IKY  CAS  C  CT    0   1.064  -2.3381  -1.1104  -0.6229
 IKY  FAD  F  F     0  -0.312  -2.3325  -1.9618   0.4094
 IKY  FAE  F  F     0  -0.314  -1.3055  -1.4334  -1.4128
 IKY  CAR  C  CR6   0  -0.218  -2.2744   0.3249  -0.1813
 IKY  CAI  C  CR16  0  -0.282  -3.4428   1.0751  -0.1927
 IKY  CAG  C  CR16  0  -0.233  -3.4270   2.4167   0.1592
 IKY  CAF  C  CR16  0  -0.230  -2.2342   3.0249   0.5120
 IKY  CAH  C  CR16  0  -0.279  -1.0652   2.2828   0.5351
 IKY  CAP  C  CR6   0   0.051  -1.0701   0.9293   0.2063
 IKY  CAQ  C  CR5   0   0.442   0.2183   0.2395   0.2848
 IKY  NAK  N  N     0  -0.430   1.3665   0.7057  -0.0645
 IKY  OAM  O  O     0  -0.392   0.2916  -0.9838   0.8315
 IKY  CAJ  C  CR15  0   0.009   1.5937  -1.3189   0.8141
 IKY  CAO  C  CR5   0   0.004   2.2651  -0.2818   0.2658
 IKY  CAN  C  C     0   0.452   3.7203  -0.1859   0.0467
 IKY  OAA  O  O     0  -0.464   4.4809  -1.0782   0.3796
 IKY  NAL  N  NH1   0  -0.373   4.0878   0.9521  -0.5629
 IKY  OAB  O  OH1   0  -0.536   5.4061   1.2541  -0.6917
 IKY  HAI  H  HCR6  0   0.283  -4.3806   0.6271  -0.4881
 IKY  HAG  H  HCR6  0   0.279  -4.3480   2.9831   0.1471
 IKY  HAF  H  HCR6  0   0.279  -2.2104   4.0731   0.7767
 IKY  HAH  H  HCR6  0   0.276  -0.1344   2.7506   0.8255
 IKY  HAJ  H  HCR5  0   0.320   1.8755  -2.2796   1.2105
 IKY  HAL  H  HNH1  0   0.422   3.4434   1.7152  -0.7194
 IKY  HAB  H  HOH1  0   0.481   5.6574   0.9917  -1.5875

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
 IKY  FAC  CAS  single    1.336  0.020  1.336
 IKY  CAS  FAD  single    1.338  0.020  1.338
 IKY  CAS  FAE  single    1.340  0.020  1.340
 IKY  CAS  CAR  single    1.503  0.020  1.503
 IKY  CAR  CAI  aromatic  1.389  0.020  1.389
 IKY  CAR  CAP  aromatic  1.402  0.020  1.402
 IKY  CAI  CAG  aromatic  1.387  0.020  1.387
 IKY  CAG  CAF  aromatic  1.385  0.020  1.385
 IKY  CAF  CAH  aromatic  1.385  0.020  1.385
 IKY  CAH  CAP  aromatic  1.393  0.020  1.393
 IKY  CAP  CAQ  single    1.464  0.020  1.464
 IKY  CAQ  NAK  aromatic  1.287  0.020  1.287
 IKY  CAQ  OAM  aromatic  1.342  0.020  1.342
 IKY  NAK  CAO  aromatic  1.375  0.020  1.375
 IKY  OAM  CAJ  aromatic  1.345  0.020  1.345
 IKY  CAJ  CAO  aromatic  1.352  0.020  1.352
 IKY  CAO  CAN  single    1.475  0.020  1.475
 IKY  CAN  NAL  single    1.342  0.020  1.342
 IKY  OAA  CAN  double    1.219  0.020  1.219
 IKY  OAB  NAL  single    1.359  0.020  1.359
 IKY  CAI  HAI  single    0.930  0.020  1.080
 IKY  CAG  HAG  single    0.930  0.020  1.080
 IKY  CAF  HAF  single    0.930  0.020  1.080
 IKY  CAH  HAH  single    0.930  0.020  1.080
 IKY  CAJ  HAJ  single    0.930  0.020  1.080
 IKY  NAL  HAL  single    0.860  0.020  1.020
 IKY  OAB  HAB  single    0.850  0.020  0.980

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
 IKY  CAR  CAS  FAE  111.76  3.000
 IKY  CAR  CAS  FAD  112.38  3.000
 IKY  FAE  CAS  FAD  107.35  3.000
 IKY  CAR  CAS  FAC  111.83  3.000
 IKY  FAE  CAS  FAC  106.59  3.000
 IKY  FAD  CAS  FAC  106.57  3.000
 IKY  CAP  CAR  CAI  119.48  3.000
 IKY  CAP  CAR  CAS  121.95  3.000
 IKY  CAI  CAR  CAS  118.55  3.000
 IKY  HAI  CAI  CAG  118.71  3.000
 IKY  HAI  CAI  CAR  120.56  3.000
 IKY  CAG  CAI  CAR  120.72  3.000
 IKY  HAG  CAG  CAF  120.43  3.000
 IKY  HAG  CAG  CAI  119.61  3.000
 IKY  CAF  CAG  CAI  119.96  3.000
 IKY  HAF  CAF  CAH  119.79  3.000
 IKY  HAF  CAF  CAG  120.47  3.000
 IKY  CAH  CAF  CAG  119.74  3.000
 IKY  HAH  CAH  CAP  119.13  3.000
 IKY  HAH  CAH  CAF  119.95  3.000
 IKY  CAP  CAH  CAF  120.92  3.000
 IKY  CAQ  CAP  CAH  116.25  3.000
 IKY  CAQ  CAP  CAR  124.60  3.000
 IKY  CAH  CAP  CAR  119.15  3.000
 IKY  OAM  CAQ  NAK  113.08  3.000
 IKY  OAM  CAQ  CAP  119.98  3.000
 IKY  NAK  CAQ  CAP  126.86  3.000
 IKY  CAO  NAK  CAQ  104.92  3.000
 IKY  CAJ  OAM  CAQ  105.95  3.000
 IKY  HAJ  CAJ  CAO  134.74  3.000
 IKY  HAJ  CAJ  OAM  118.10  3.000
 IKY  CAO  CAJ  OAM  107.16  3.000
 IKY  CAN  CAO  CAJ  126.89  3.000
 IKY  CAN  CAO  NAK  124.22  3.000
 IKY  CAJ  CAO  NAK  108.89  3.000
 IKY  NAL  CAN  OAA  125.02  3.000
 IKY  OAA  CAN  CAO  121.84  3.000
 IKY  NAL  CAN  CAO  113.13  3.000
 IKY  HAL  NAL  OAB  115.85  3.000
 IKY  HAL  NAL  CAN  122.39  3.000
 IKY  OAB  NAL  CAN  119.82  3.000
 IKY  HAB  OAB  NAL  106.25  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
 IKY  CONST_01  CAF  CAG  CAI  CAR    0.00   0.0  0
 IKY  CONST_02  CAF  CAH  CAP  CAR    0.00   0.0  0
 IKY  CONST_05  CAH  CAP  CAR  CAI    0.00   0.0  0
 IKY  CONST_06  CAQ  CAP  CAR  CAI  180.00   0.0  0
 IKY  CONST_07  CAH  CAF  CAG  CAI    0.00   0.0  0
 IKY  CONST_08  CAP  CAR  CAI  CAG    0.00   0.0  0
 IKY  CONST_09  CAP  CAH  CAF  CAG    0.00   0.0  0
 IKY  CONST_10  CAQ  CAP  CAH  CAF  180.00   0.0  0
 IKY  CONST_13  CAO  NAK  CAQ  CAP  180.00   0.0  0
 IKY  CONST_14  CAJ  OAM  CAQ  CAP  180.00   0.0  0
 IKY  CONST_15  CAJ  CAO  NAK  CAQ    0.00   0.0  0
 IKY  CONST_16  CAO  CAJ  OAM  CAQ    0.00   0.0  0
 IKY  CONST_17  CAJ  OAM  CAQ  NAK    0.00   0.0  0
 IKY  CONST_18  OAM  CAJ  CAO  NAK    0.00   0.0  0
 IKY  CONST_19  CAO  NAK  CAQ  OAM    0.00   0.0  0
 IKY  CONST_20  CAG  CAI  CAR  CAS  180.00   0.0  0
 IKY  CONST_21  CAH  CAP  CAR  CAS  180.00   0.0  0
 IKY  CONST_22  CAQ  CAP  CAR  CAS    0.00   0.0  0
 IKY  CONST_23  CAN  CAO  NAK  CAQ  180.00   0.0  0
 IKY  CONST_24  CAN  CAO  CAJ  OAM  180.00   0.0  0
 IKY  CONST_25  HAG  CAG  CAI  CAR  180.00   0.0  0
 IKY  CONST_26  HAH  CAH  CAP  CAR  180.00   0.0  0
 IKY  CONST_27  HAF  CAF  CAG  CAI  180.00   0.0  0
 IKY  CONST_28  HAI  CAI  CAG  CAF  180.00   0.0  0
 IKY  CONST_29  HAJ  CAJ  OAM  CAQ  180.00   0.0  0
 IKY  CONST_30  OAB  NAL  CAN  CAO  180.00   0.0  0
 IKY  CONST_31  HAL  NAL  CAN  CAO    0.00   0.0  0
 IKY  CONST_32  OAB  NAL  CAN  OAA    0.00   0.0  0
 IKY  Var_01    CAI  CAR  CAS  FAC   17.61  30.0  2
 IKY  Var_02    NAL  CAN  CAO  NAK   -2.49  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
 IKY  plan-1  CAP  0.020
 IKY  plan-1  CAQ  0.020
 IKY  plan-1  NAK  0.020
 IKY  plan-1  OAM  0.020
 IKY  plan-1  CAJ  0.020
 IKY  plan-1  CAO  0.020
 IKY  plan-1  CAN  0.020
 IKY  plan-1  HAJ  0.020
 IKY  plan-2  CAS  0.020
 IKY  plan-2  CAR  0.020
 IKY  plan-2  CAI  0.020
 IKY  plan-2  CAG  0.020
 IKY  plan-2  CAF  0.020
 IKY  plan-2  CAH  0.020
 IKY  plan-2  CAP  0.020
 IKY  plan-2  CAQ  0.020
 IKY  plan-2  HAI  0.020
 IKY  plan-2  HAG  0.020
 IKY  plan-2  HAF  0.020
 IKY  plan-2  HAH  0.020
 IKY  plan-3  CAO  0.020
 IKY  plan-3  CAN  0.020
 IKY  plan-3  OAA  0.020
 IKY  plan-3  NAL  0.020
 IKY  plan-3  OAB  0.020
 IKY  plan-3  HAL  0.020

