# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 04:09:56 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 3-[[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methoxy]-2,6-bis(fluoranyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1c(F)ccc(OCc2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F)c1F
#
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
 ZI6  ZI6  3-[[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methoxy]-2,6-bis(fluoranyl)benzamide  ligand  39  29  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZI6
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
 ZI6  F4   F   F     0  -0.314   7.2808  -2.2180   0.9636
 ZI6  C18  C   CT    0   1.053   6.9352  -1.8000  -0.2643
 ZI6  F5   F   F     0  -0.306   7.8521  -0.8996  -0.6350
 ZI6  F3   F   F     0  -0.306   7.0663  -2.8532  -1.0787
 ZI6  C15  C   CR6   0  -0.206   5.5483  -1.2390  -0.2841
 ZI6  C14  C   CR16  0  -0.255   5.3374   0.1112  -0.0345
 ZI6  C13  C   CR16  0  -0.308   4.0501   0.6208  -0.0132
 ZI6  C16  C   CR16  0  -0.260   4.4620  -2.0763  -0.5117
 ZI6  C17  C   CR16  0  -0.277   3.1772  -1.5642  -0.4902
 ZI6  C12  C   CR6   0   0.045   2.9535  -0.2116  -0.2315
 ZI6  C10  C   CR5   0   0.189   1.5826   0.2914  -0.2213
 ZI6  N2   N   N     0  -0.417   0.5981  -0.2944  -0.9919
 ZI6  C11  C   CR5   0   0.106   0.9976   1.2990   0.4756
 ZI6  BR1  BR  BR    0   0.051   1.5760   2.4663   1.7692
 ZI6  O3   O   O     0  -0.386  -0.3055   1.3552   0.1378
 ZI6  C9   C   CR5   0   0.488  -0.4752   0.3649  -0.7506
 ZI6  C8   C   CH2   0  -0.283  -1.8124   0.1824  -1.3640
 ZI6  O2   O   O2    0  -0.467  -2.7368  -0.0152  -0.3138
 ZI6  C4   C   CR6   0   0.250  -4.0339  -0.1607  -0.6453
 ZI6  C3   C   CR6   0   0.506  -4.9288  -0.2873   0.4157
 ZI6  F2   F   F     0  -0.290  -4.4482  -0.2596   1.6608
 ZI6  C5   C   CR16  0  -0.359  -4.5444  -0.2008  -1.9353
 ZI6  C6   C   CR16  0  -0.410  -5.9073  -0.3667  -2.1566
 ZI6  C7   C   CR6   0   0.567  -6.7499  -0.4974  -1.0784
 ZI6  F1   F   F     0  -0.302  -8.0671  -0.6485  -1.2754
 ZI6  C2   C   CR6   0  -0.449  -6.2826  -0.4646   0.2276
 ZI6  C1   C   C     0   0.487  -7.2114  -0.5336   1.4096
 ZI6  O1   O   O     0  -0.458  -7.4052   0.4471   2.1053
 ZI6  N1   N   NH2   0  -0.774  -7.7715  -1.7290   1.6013
 ZI6  H1   H   HCR6  0   0.278   6.1662   0.7860   0.1307
 ZI6  H2   H   HCR6  0   0.264   3.9180   1.6820   0.1438
 ZI6  H3   H   HCR6  0   0.278   4.6012  -3.1310  -0.7071
 ZI6  H4   H   HCR6  0   0.269   2.3402  -2.2253  -0.6697
 ZI6  H5   H   HCH2  0   0.277  -2.0757   1.0651  -1.9584
 ZI6  H6   H   HCH2  0   0.279  -1.7592  -0.6793  -2.0343
 ZI6  H7   H   HCR6  0   0.312  -3.8949  -0.1095  -2.7944
 ZI6  H8   H   HCR6  0   0.295  -6.2957  -0.3932  -3.1654
 ZI6  H9   H   HNH2  0   0.420  -7.5458  -2.5218   1.0248
 ZI6  H10  H   HNH2  0   0.413  -8.4127  -1.8755   2.3654

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
 ZI6  C8   C9   single    1.482  0.020  1.482
 ZI6  C8   O2   single    1.413  0.020  1.413
 ZI6  O3   C9   aromatic  1.341  0.020  1.341
 ZI6  O3   C11  aromatic  1.347  0.020  1.347
 ZI6  BR1  C11  single    1.836  0.020  1.836
 ZI6  C5   C6   aromatic  1.391  0.020  1.391
 ZI6  C5   C4   aromatic  1.388  0.020  1.388
 ZI6  C9   N2   aromatic  1.283  0.020  1.283
 ZI6  O2   C4   single    1.347  0.020  1.347
 ZI6  C6   C7   aromatic  1.375  0.020  1.375
 ZI6  C11  C10  aromatic  1.358  0.020  1.358
 ZI6  C4   C3   aromatic  1.394  0.020  1.394
 ZI6  N1   C1   single    1.334  0.020  1.334
 ZI6  C7   F1   single    1.340  0.020  1.340
 ZI6  C7   C2   aromatic  1.387  0.020  1.387
 ZI6  C3   C2   aromatic  1.378  0.020  1.378
 ZI6  C3   F2   single    1.335  0.020  1.335
 ZI6  N2   C10  aromatic  1.381  0.020  1.381
 ZI6  C2   C1   single    1.505  0.020  1.505
 ZI6  C10  C12  single    1.460  0.020  1.460
 ZI6  C1   O1   double    1.218  0.020  1.218
 ZI6  C17  C12  aromatic  1.395  0.020  1.395
 ZI6  C17  C16  aromatic  1.383  0.020  1.383
 ZI6  C12  C13  aromatic  1.394  0.020  1.394
 ZI6  C16  C15  aromatic  1.390  0.020  1.390
 ZI6  C13  C14  aromatic  1.385  0.020  1.385
 ZI6  C15  C14  aromatic  1.389  0.020  1.389
 ZI6  C15  C18  single    1.496  0.020  1.496
 ZI6  F5   C18  single    1.337  0.020  1.337
 ZI6  F3   C18  single    1.338  0.020  1.338
 ZI6  C18  F4   single    1.342  0.020  1.342
 ZI6  C14  H1   single    0.930  0.020  1.080
 ZI6  C13  H2   single    0.930  0.020  1.080
 ZI6  C16  H3   single    0.930  0.020  1.080
 ZI6  C17  H4   single    0.930  0.020  1.080
 ZI6  C8   H5   single    0.970  0.020  1.090
 ZI6  C8   H6   single    0.970  0.020  1.090
 ZI6  C5   H7   single    0.930  0.020  1.080
 ZI6  C6   H8   single    0.930  0.020  1.080
 ZI6  N1   H9   single    0.860  0.020  1.020
 ZI6  N1   H10  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
 ZI6  C15  C18  F3   112.21  3.000
 ZI6  F3   C18  F5   107.11  3.000
 ZI6  C15  C18  F5   112.29  3.000
 ZI6  F3   C18  F4   106.65  3.000
 ZI6  F5   C18  F4   106.66  3.000
 ZI6  C15  C18  F4   111.56  3.000
 ZI6  C16  C15  C14  119.75  3.000
 ZI6  C14  C15  C18  120.19  3.000
 ZI6  C16  C15  C18  120.04  3.000
 ZI6  H1   C14  C13  118.71  3.000
 ZI6  H1   C14  C15  121.17  3.000
 ZI6  C13  C14  C15  120.11  3.000
 ZI6  H2   C13  C12  120.86  3.000
 ZI6  H2   C13  C14  118.50  3.000
 ZI6  C12  C13  C14  120.61  3.000
 ZI6  H3   C16  C17  118.90  3.000
 ZI6  H3   C16  C15  121.08  3.000
 ZI6  C17  C16  C15  120.01  3.000
 ZI6  H4   C17  C12  119.96  3.000
 ZI6  H4   C17  C16  119.33  3.000
 ZI6  C12  C17  C16  120.71  3.000
 ZI6  C10  C12  C17  119.06  3.000
 ZI6  C17  C12  C13  118.81  3.000
 ZI6  C10  C12  C13  122.12  3.000
 ZI6  C11  C10  N2   107.11  3.000
 ZI6  N2   C10  C12  121.29  3.000
 ZI6  C11  C10  C12  131.59  3.000
 ZI6  C9   N2   C10  105.88  3.000
 ZI6  O3   C11  BR1  117.05  3.000
 ZI6  BR1  C11  C10  134.25  3.000
 ZI6  O3   C11  C10  108.60  3.000
 ZI6  C9   O3   C11  104.93  3.000
 ZI6  C8   C9   O3   118.63  3.000
 ZI6  O3   C9   N2   113.47  3.000
 ZI6  C8   C9   N2   127.86  3.000
 ZI6  H6   C8   H5   108.30  3.000
 ZI6  H6   C8   O2   112.17  3.000
 ZI6  H5   C8   O2   111.01  3.000
 ZI6  H6   C8   C9   107.87  3.000
 ZI6  H5   C8   C9   109.99  3.000
 ZI6  O2   C8   C9   107.45  3.000
 ZI6  C4   O2   C8   117.54  3.000
 ZI6  C5   C4   C3   117.95  3.000
 ZI6  C3   C4   O2   116.16  3.000
 ZI6  C5   C4   O2   125.88  3.000
 ZI6  C2   C3   F2   118.92  3.000
 ZI6  F2   C3   C4   118.48  3.000
 ZI6  C2   C3   C4   122.58  3.000
 ZI6  H7   C5   C6   118.20  3.000
 ZI6  H7   C5   C4   121.01  3.000
 ZI6  C6   C5   C4   120.79  3.000
 ZI6  H8   C6   C7   120.61  3.000
 ZI6  H8   C6   C5   120.23  3.000
 ZI6  C7   C6   C5   119.16  3.000
 ZI6  C2   C7   F1   118.17  3.000
 ZI6  C2   C7   C6   121.98  3.000
 ZI6  F1   C7   C6   119.85  3.000
 ZI6  C1   C2   C7   122.03  3.000
 ZI6  C1   C2   C3   120.33  3.000
 ZI6  C7   C2   C3   117.54  3.000
 ZI6  N1   C1   O1   124.94  3.000
 ZI6  O1   C1   C2   120.66  3.000
 ZI6  N1   C1   C2   114.40  3.000
 ZI6  H10  N1   H9   117.55  3.000
 ZI6  H10  N1   C1   120.41  3.000
 ZI6  H9   N1   C1   121.99  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
 ZI6  CONST_01  C12  C17  C16  C15     0.00   0.0  0
 ZI6  CONST_02  C12  C13  C14  C15     0.00   0.0  0
 ZI6  CONST_03  C10  C12  C13  C14   180.00   0.0  0
 ZI6  CONST_04  C17  C12  C13  C14     0.00   0.0  0
 ZI6  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 ZI6  CONST_08  C16  C17  C12  C13     0.00   0.0  0
 ZI6  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 ZI6  CONST_10  C10  C12  C17  C16   180.00   0.0  0
 ZI6  CONST_13  O3   C11  C10  C12   180.00   0.0  0
 ZI6  CONST_14  C9   N2   C10  C12   180.00   0.0  0
 ZI6  CONST_15  C9   O3   C11  C10     0.00   0.0  0
 ZI6  CONST_16  O3   C9   N2   C10     0.00   0.0  0
 ZI6  CONST_17  C11  O3   C9   N2      0.00   0.0  0
 ZI6  CONST_18  O3   C11  C10  N2      0.00   0.0  0
 ZI6  CONST_19  C9   N2   C10  C11     0.00   0.0  0
 ZI6  CONST_20  C7   C6   C5   C4      0.00   0.0  0
 ZI6  CONST_21  C7   C2   C3   C4      0.00   0.0  0
 ZI6  CONST_22  C6   C5   C4   C3      0.00   0.0  0
 ZI6  CONST_23  C6   C7   C2   C3      0.00   0.0  0
 ZI6  CONST_24  C2   C7   C6   C5      0.00   0.0  0
 ZI6  CONST_25  C2   C3   C4   C5      0.00   0.0  0
 ZI6  CONST_26  C17  C16  C15  C18   180.00   0.0  0
 ZI6  CONST_27  C13  C14  C15  C18   180.00   0.0  0
 ZI6  CONST_28  BR1  C11  C10  C12     0.00   0.0  0
 ZI6  CONST_29  C8   C9   N2   C10   180.00   0.0  0
 ZI6  CONST_30  BR1  C11  C10  N2    180.00   0.0  0
 ZI6  CONST_31  C8   C9   O3   C11   180.00   0.0  0
 ZI6  CONST_32  C9   O3   C11  BR1   180.00   0.0  0
 ZI6  CONST_33  C6   C5   C4   O2    180.00   0.0  0
 ZI6  CONST_34  C2   C3   C4   O2    180.00   0.0  0
 ZI6  CONST_35  C1   C2   C3   C4    180.00   0.0  0
 ZI6  CONST_36  F1   C7   C2   C3    180.00   0.0  0
 ZI6  CONST_37  C5   C4   C3   F2    180.00   0.0  0
 ZI6  CONST_38  C7   C2   C3   F2    180.00   0.0  0
 ZI6  CONST_39  F1   C7   C6   C5    180.00   0.0  0
 ZI6  CONST_40  C1   C2   C7   C6    180.00   0.0  0
 ZI6  CONST_41  H4   C17  C16  C15   180.00   0.0  0
 ZI6  CONST_42  H2   C13  C14  C15   180.00   0.0  0
 ZI6  CONST_43  H3   C16  C15  C14   180.00   0.0  0
 ZI6  CONST_44  H1   C14  C15  C16   180.00   0.0  0
 ZI6  CONST_45  H8   C6   C5   C4    180.00   0.0  0
 ZI6  CONST_46  H7   C5   C4   C3    180.00   0.0  0
 ZI6  CONST_47  H9   N1   C1   C2      0.00   0.0  0
 ZI6  CONST_48  H10  N1   C1   C2    180.00   0.0  0
 ZI6  Var_01    C16  C15  C18  F4    -88.54  30.0  3
 ZI6  Var_02    O2   C8   C9   N2    124.94  30.0  1
 ZI6  Var_03    C5   C4   O2   C8      3.40  30.0  2
 ZI6  Var_04    N1   C1   C2   C3   -112.40  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
 ZI6  plan-1  C12  0.020
 ZI6  plan-1  C10  0.020
 ZI6  plan-1  N2   0.020
 ZI6  plan-1  C11  0.020
 ZI6  plan-1  BR1  0.020
 ZI6  plan-1  O3   0.020
 ZI6  plan-1  C9   0.020
 ZI6  plan-1  C8   0.020
 ZI6  plan-2  C18  0.020
 ZI6  plan-2  C15  0.020
 ZI6  plan-2  C14  0.020
 ZI6  plan-2  C13  0.020
 ZI6  plan-2  C16  0.020
 ZI6  plan-2  C17  0.020
 ZI6  plan-2  C12  0.020
 ZI6  plan-2  C10  0.020
 ZI6  plan-2  H1   0.020
 ZI6  plan-2  H2   0.020
 ZI6  plan-2  H3   0.020
 ZI6  plan-2  H4   0.020
 ZI6  plan-3  O2   0.020
 ZI6  plan-3  C4   0.020
 ZI6  plan-3  C3   0.020
 ZI6  plan-3  F2   0.020
 ZI6  plan-3  C5   0.020
 ZI6  plan-3  C6   0.020
 ZI6  plan-3  C7   0.020
 ZI6  plan-3  F1   0.020
 ZI6  plan-3  C2   0.020
 ZI6  plan-3  C1   0.020
 ZI6  plan-3  H7   0.020
 ZI6  plan-3  H8   0.020
 ZI6  plan-4  C2   0.020
 ZI6  plan-4  C1   0.020
 ZI6  plan-4  O1   0.020
 ZI6  plan-4  N1   0.020
 ZI6  plan-4  H9   0.020
 ZI6  plan-4  H10  0.020

