# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 00:08:25 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 5-(trifluoromethyl)-1,2-benzoxazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1noc2ccc(cc12)C(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
 2O6  2O6  5-(trifluoromethyl)-1,2-benzoxazol-3-amine  ligand  19  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2O6
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
 2O6  N1  N  N     0  -0.207  -3.5320  -0.0340  -0.0044
 2O6  C1  C  CR6   0  -0.211   1.0161  -0.2225   0.0102
 2O6  C2  C  CR16  0  -0.258   0.7120  -1.5877   0.1703
 2O6  O1  O  O     0  -0.370  -2.8999  -1.2678   0.1267
 2O6  C3  C  CR16  0  -0.320  -0.5879  -2.0436   0.2223
 2O6  C4  C  CR56  0   0.441  -1.5819  -1.0782   0.1119
 2O6  C5  C  CR56  0  -0.106  -1.2978   0.2684  -0.0393
 2O6  C6  C  CR16  0  -0.327   0.0140   0.7234  -0.0959
 2O6  C7  C  CT    0   1.053   2.4555   0.1792  -0.0170
 2O6  C8  C  CR5   0   0.413  -2.6026   0.8719  -0.1096
 2O6  F1  F  F     0  -0.312   3.1617  -0.5521  -0.8906
 2O6  F2  F  F     0  -0.302   2.6250   1.4616  -0.3508
 2O6  F3  F  F     0  -0.314   3.0411   0.0063   1.1781
 2O6  H1  H  HCR6  0   0.288   1.5116  -2.3125   0.2517
 2O6  H2  H  HNH2  0   0.402  -2.1733   2.8379   0.0070
 2O6  H3  H  HNH2  0   0.398  -3.8097   2.4878  -0.1420
 2O6  H4  H  HCR6  0   0.292  -0.8128  -3.0942   0.3405
 2O6  H5  H  HCR6  0   0.281   0.2290   1.7758  -0.2213
 2O6  N2  N  NH2   0  -0.842  -2.8653   2.1836  -0.3204

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
 2O6  F2  C7  single    1.336  0.020  1.336
 2O6  F3  C7  single    1.342  0.020  1.342
 2O6  F1  C7  single    1.340  0.020  1.340
 2O6  C7  C1  single    1.495  0.020  1.495
 2O6  C1  C2  aromatic  1.408  0.020  1.408
 2O6  C1  C6  aromatic  1.382  0.020  1.382
 2O6  C2  C3  aromatic  1.378  0.020  1.378
 2O6  C6  C5  aromatic  1.390  0.020  1.390
 2O6  C3  C4  aromatic  1.390  0.020  1.390
 2O6  C5  C4  aromatic  1.385  0.020  1.385
 2O6  C5  C8  aromatic  1.439  0.020  1.439
 2O6  C4  O1  aromatic  1.332  0.020  1.332
 2O6  N2  C8  single    1.354  0.020  1.354
 2O6  C8  N1  aromatic  1.302  0.020  1.302
 2O6  O1  N1  aromatic  1.392  0.020  1.392
 2O6  C2  H1  single    0.930  0.020  1.080
 2O6  N2  H2  single    0.890  0.020  1.040
 2O6  N2  H3  single    0.890  0.020  1.040
 2O6  C3  H4  single    0.930  0.020  1.080
 2O6  C6  H5  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
 2O6  C8  N1  O1  107.46  3.000
 2O6  C7  C1  C6  120.86  3.000
 2O6  C6  C1  C2  121.05  3.000
 2O6  C7  C1  C2  118.08  3.000
 2O6  H1  C2  C3  118.18  3.000
 2O6  H1  C2  C1  119.90  3.000
 2O6  C3  C2  C1  121.92  3.000
 2O6  C4  O1  N1  108.79  3.000
 2O6  H4  C3  C4  122.34  3.000
 2O6  H4  C3  C2  121.45  3.000
 2O6  C4  C3  C2  116.21  3.000
 2O6  C5  C4  C3  122.51  3.000
 2O6  C5  C4  O1  110.05  3.000
 2O6  C3  C4  O1  127.45  3.000
 2O6  C8  C5  C6  135.77  3.000
 2O6  C8  C5  C4  103.12  3.000
 2O6  C6  C5  C4  121.11  3.000
 2O6  H5  C6  C5  120.74  3.000
 2O6  H5  C6  C1  122.05  3.000
 2O6  C5  C6  C1  117.21  3.000
 2O6  F3  C7  F2  106.91  3.000
 2O6  F3  C7  F1  106.27  3.000
 2O6  F2  C7  F1  107.10  3.000
 2O6  F1  C7  C1  111.87  3.000
 2O6  F3  C7  C1  111.68  3.000
 2O6  F2  C7  C1  112.63  3.000
 2O6  C5  C8  N2  126.12  3.000
 2O6  N2  C8  N1  123.23  3.000
 2O6  C5  C8  N1  110.57  3.000
 2O6  H3  N2  H2  112.96  3.000
 2O6  H3  N2  C8  116.51  3.000
 2O6  H2  N2  C8  116.45  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
 2O6  CONST_01  C6  C5  C8  N1  180.00   0.0  0
 2O6  CONST_02  C4  C5  C8  N1    0.00   0.0  0
 2O6  CONST_03  C3  C4  O1  N1  180.00   0.0  0
 2O6  CONST_04  C5  C4  O1  N1    0.00   0.0  0
 2O6  CONST_05  C4  C3  C2  C1    0.00   0.0  0
 2O6  CONST_06  C4  C5  C6  C1    0.00   0.0  0
 2O6  CONST_07  C8  C5  C6  C1  180.00   0.0  0
 2O6  CONST_08  C5  C6  C1  C2    0.00   0.0  0
 2O6  CONST_09  C5  C4  C3  C2    0.00   0.0  0
 2O6  CONST_10  O1  C4  C3  C2  180.00   0.0  0
 2O6  CONST_11  C6  C5  C4  O1  180.00   0.0  0
 2O6  CONST_12  C8  C5  C4  O1    0.00   0.0  0
 2O6  CONST_13  C5  C8  N1  O1    0.00   0.0  0
 2O6  CONST_14  C6  C1  C2  C3    0.00   0.0  0
 2O6  CONST_15  C6  C5  C4  C3    0.00   0.0  0
 2O6  CONST_16  C8  C5  C4  C3  180.00   0.0  0
 2O6  CONST_17  C8  N1  O1  C4    0.00   0.0  0
 2O6  CONST_18  N2  C8  N1  O1  180.00   0.0  0
 2O6  CONST_19  C6  C5  C8  N2    0.00   0.0  0
 2O6  CONST_20  C4  C5  C8  N2  180.00   0.0  0
 2O6  CONST_21  C7  C1  C2  C3  180.00   0.0  0
 2O6  CONST_22  C7  C1  C6  C5  180.00   0.0  0
 2O6  CONST_23  H4  C3  C2  C1  180.00   0.0  0
 2O6  CONST_24  H5  C6  C1  C2  180.00   0.0  0
 2O6  CONST_25  H1  C2  C3  C4  180.00   0.0  0
 2O6  Var_01    F2  C7  C1  C2  171.58  30.0  3

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
 2O6  plan-1  N1  0.020
 2O6  plan-1  C1  0.020
 2O6  plan-1  C2  0.020
 2O6  plan-1  O1  0.020
 2O6  plan-1  C3  0.020
 2O6  plan-1  C4  0.020
 2O6  plan-1  C5  0.020
 2O6  plan-1  C6  0.020
 2O6  plan-1  C7  0.020
 2O6  plan-1  C8  0.020
 2O6  plan-1  H1  0.020
 2O6  plan-1  H4  0.020
 2O6  plan-1  H5  0.020
 2O6  plan-1  N2  0.020
 2O6  plan-2  C8  0.020
 2O6  plan-2  H2  0.020
 2O6  plan-2  H3  0.020
 2O6  plan-2  N2  0.020

