# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:11:27 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(Br)cc1c2onc(c2)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
 Q9T  Q9T  2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol  ligand  22  18  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q9T
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
 Q9T  C4   C   CR16  0  -0.260   0.3737   1.1966  -0.0943
 Q9T  C5   C   CR6   0  -0.108  -0.1340  -0.0945  -0.2031
 Q9T  C6   C   CR5   0   0.488  -1.5834  -0.2499  -0.2316
 Q9T  C7   C   CR15  0  -0.490  -2.5691   0.4588   0.3777
 Q9T  C8   C   CR5   0  -0.035  -3.7396  -0.1715  -0.0882
 Q9T  C15  C   CR6   0   0.414   0.7333  -1.1981  -0.2409
 Q9T  C17  C   CR6   0  -0.227   2.1085  -0.9503  -0.1784
 Q9T  F12  F   F     0  -0.297  -6.0133  -0.7060  -0.2226
 Q9T  C9   C   CT    0   1.093  -5.1480   0.1861   0.2475
 Q9T  F11  F   F     0  -0.305  -5.3089   0.2656   1.5703
 Q9T  F10  F   F     0  -0.307  -5.4675   1.3787  -0.2617
 Q9T  N13  N   N     0  -0.137  -3.4792  -1.1578  -0.8924
 Q9T  O14  O   O     0  -0.318  -2.1366  -1.2068  -0.9860
 Q9T  C2   C   CR6   0  -0.121   1.7383   1.4043  -0.0250
 Q9T  BR3  BR  BR    0  -0.017   2.4142   3.1551   0.1174
 Q9T  C1   C   CR16  0  -0.200   2.6163   0.3337  -0.0705
 Q9T  BR8  BR  BR    0   0.005   3.3121  -2.3982  -0.2314
 Q9T  O16  O   OH1   0  -0.588   0.1883  -2.4086  -0.3161
 Q9T  H1   H   HCR6  0   0.299  -0.3134   2.0319  -0.0791
 Q9T  H2   H   HCR5  0   0.312  -2.4770   1.2828   1.0648
 Q9T  H3   H   HCR6  0   0.311   3.6855   0.4900  -0.0243
 Q9T  H4   H   HOH1  0   0.486   0.8423  -3.1189  -0.2777

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
 Q9T  F11  C9   single    1.335  0.020  1.335
 Q9T  N13  O14  aromatic  1.347  0.020  1.347
 Q9T  N13  C8   aromatic  1.299  0.020  1.299
 Q9T  C9   F10  single    1.336  0.020  1.336
 Q9T  C9   C8   single    1.491  0.020  1.491
 Q9T  C9   F12  single    1.329  0.020  1.329
 Q9T  O14  C6   aromatic  1.338  0.020  1.338
 Q9T  C8   C7   aromatic  1.409  0.020  1.409
 Q9T  C6   C7   aromatic  1.358  0.020  1.358
 Q9T  C6   C5   single    1.458  0.020  1.458
 Q9T  C4   C5   aromatic  1.392  0.020  1.392
 Q9T  C4   C2   aromatic  1.382  0.020  1.382
 Q9T  BR3  C2   single    1.882  0.020  1.882
 Q9T  C5   C15  aromatic  1.404  0.020  1.404
 Q9T  C2   C1   aromatic  1.385  0.020  1.385
 Q9T  C15  O16  single    1.330  0.020  1.330
 Q9T  C15  C17  aromatic  1.399  0.020  1.399
 Q9T  C1   C17  aromatic  1.385  0.020  1.385
 Q9T  C17  BR8  single    1.884  0.020  1.884
 Q9T  C4   H1   single    0.930  0.020  1.080
 Q9T  C7   H2   single    0.930  0.020  1.080
 Q9T  C1   H3   single    0.930  0.020  1.080
 Q9T  O16  H4   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
 Q9T  H1   C4   C2   120.70  3.000
 Q9T  H1   C4   C5   119.06  3.000
 Q9T  C2   C4   C5   120.23  3.000
 Q9T  C15  C5   C6   121.99  3.000
 Q9T  C15  C5   C4   120.40  3.000
 Q9T  C6   C5   C4   117.59  3.000
 Q9T  O14  C6   C7   109.03  3.000
 Q9T  C7   C6   C5   131.07  3.000
 Q9T  O14  C6   C5   119.88  3.000
 Q9T  H2   C7   C8   128.65  3.000
 Q9T  H2   C7   C6   128.56  3.000
 Q9T  C8   C7   C6   102.77  3.000
 Q9T  N13  C8   C9   120.71  3.000
 Q9T  C9   C8   C7   127.08  3.000
 Q9T  N13  C8   C7   112.21  3.000
 Q9T  O16  C15  C17  124.52  3.000
 Q9T  C17  C15  C5   117.83  3.000
 Q9T  O16  C15  C5   117.64  3.000
 Q9T  BR8  C17  C1   118.72  3.000
 Q9T  BR8  C17  C15  119.40  3.000
 Q9T  C1   C17  C15  121.88  3.000
 Q9T  F10  C9   F11  107.20  3.000
 Q9T  F10  C9   F12  107.99  3.000
 Q9T  F11  C9   F12  108.19  3.000
 Q9T  F12  C9   C8   111.99  3.000
 Q9T  F10  C9   C8   110.74  3.000
 Q9T  F11  C9   C8   110.56  3.000
 Q9T  O14  N13  C8   105.70  3.000
 Q9T  N13  O14  C6   110.29  3.000
 Q9T  C1   C2   BR3  119.58  3.000
 Q9T  C1   C2   C4   120.53  3.000
 Q9T  BR3  C2   C4   119.88  3.000
 Q9T  H3   C1   C2   120.90  3.000
 Q9T  H3   C1   C17  119.99  3.000
 Q9T  C2   C1   C17  119.12  3.000
 Q9T  H4   O16  C15  112.93  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
 Q9T  CONST_03  C17  C15  C5   C4     0.00   0.0  0
 Q9T  CONST_04  C17  C1   C2   C4     0.00   0.0  0
 Q9T  CONST_05  N13  O14  C6   C5   180.00   0.0  0
 Q9T  CONST_06  C8   C7   C6   C5   180.00   0.0  0
 Q9T  CONST_07  C1   C2   C4   C5     0.00   0.0  0
 Q9T  CONST_08  C1   C17  C15  C5     0.00   0.0  0
 Q9T  CONST_09  C8   N13  O14  C6     0.00   0.0  0
 Q9T  CONST_10  N13  C8   C7   C6     0.00   0.0  0
 Q9T  CONST_11  C2   C4   C5   C6   180.00   0.0  0
 Q9T  CONST_12  C17  C15  C5   C6   180.00   0.0  0
 Q9T  CONST_13  O14  N13  C8   C7     0.00   0.0  0
 Q9T  CONST_14  N13  O14  C6   C7     0.00   0.0  0
 Q9T  CONST_16  O14  C6   C7   C8     0.00   0.0  0
 Q9T  CONST_18  C2   C4   C5   C15    0.00   0.0  0
 Q9T  CONST_19  C2   C1   C17  C15    0.00   0.0  0
 Q9T  CONST_20  O16  C15  C5   C4   180.00   0.0  0
 Q9T  CONST_21  BR3  C2   C4   C5   180.00   0.0  0
 Q9T  CONST_22  BR8  C17  C15  C5   180.00   0.0  0
 Q9T  CONST_23  C9   C8   C7   C6   180.00   0.0  0
 Q9T  CONST_24  O16  C15  C5   C6     0.00   0.0  0
 Q9T  CONST_25  BR3  C2   C1   C17  180.00   0.0  0
 Q9T  CONST_26  O14  N13  C8   C9   180.00   0.0  0
 Q9T  CONST_27  BR8  C17  C1   C2   180.00   0.0  0
 Q9T  CONST_28  O16  C15  C17  C1   180.00   0.0  0
 Q9T  CONST_29  H3   C1   C2   C4   180.00   0.0  0
 Q9T  CONST_30  H2   C7   C6   C5     0.00   0.0  0
 Q9T  CONST_31  H1   C4   C5   C6     0.00   0.0  0
 Q9T  Var_01    F11  C9   C8   C7   -51.40  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
 Q9T  plan-1  C5   0.020
 Q9T  plan-1  C6   0.020
 Q9T  plan-1  C7   0.020
 Q9T  plan-1  C8   0.020
 Q9T  plan-1  C9   0.020
 Q9T  plan-1  N13  0.020
 Q9T  plan-1  O14  0.020
 Q9T  plan-1  H2   0.020
 Q9T  plan-2  C4   0.020
 Q9T  plan-2  C5   0.020
 Q9T  plan-2  C6   0.020
 Q9T  plan-2  C15  0.020
 Q9T  plan-2  C17  0.020
 Q9T  plan-2  C2   0.020
 Q9T  plan-2  BR3  0.020
 Q9T  plan-2  C1   0.020
 Q9T  plan-2  BR8  0.020
 Q9T  plan-2  O16  0.020
 Q9T  plan-2  H1   0.020
 Q9T  plan-2  H3   0.020

