# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 10:18:13 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2,6-bis(fluoranyl)-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1c(F)ccc(OCc2sc3ncc(cc3n2)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
 ZI7  ZI7  2,6-bis(fluoranyl)-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide  ligand  34  26  .  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_ZI7
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
 ZI7  F5   F  F     0  -0.301  -7.2945   0.7645   0.5456
 ZI7  C15  C  CT    0   1.068  -6.5509  -0.1049  -0.1430
 ZI7  F3   F  F     0  -0.311  -6.9531  -1.3326   0.2142
 ZI7  F4   F  F     0  -0.307  -6.8618   0.0408  -1.4356
 ZI7  C12  C  CR6   0  -0.297  -5.0863   0.0815   0.0993
 ZI7  C11  C  CR16  0  -0.079  -4.6332   0.7365   1.2494
 ZI7  N3   N  N     0  -0.396  -3.3518   0.8970   1.5361
 ZI7  C10  C  CR56  0  -0.040  -2.4923   0.3972   0.6719
 ZI7  S1   S  S2    0   0.259  -0.7662   0.4780   0.8198
 ZI7  C13  C  CR16  0  -0.226  -4.1744  -0.4395  -0.8036
 ZI7  C14  C  CR56  0   0.315  -2.8284  -0.2781  -0.5119
 ZI7  N2   N  N     0  -0.394  -1.7645  -0.7069  -1.2602
 ZI7  C9   C  CR5   0   0.043  -0.6593  -0.3877  -0.6913
 ZI7  C8   C  CH2   0  -0.243   0.6802  -0.7414  -1.2432
 ZI7  O2   O  O2    0  -0.482   1.6311  -0.0842  -0.4427
 ZI7  C4   C  CR6   0   0.270   2.9371  -0.3277  -0.6628
 ZI7  C5   C  CR16  0  -0.357   3.4554  -1.0951  -1.6946
 ZI7  C6   C  CR16  0  -0.413   4.8293  -1.2758  -1.8222
 ZI7  C3   C  CR6   0   0.526   3.8287   0.2559   0.2361
 ZI7  F2   F  F     0  -0.290   3.3333   0.9849   1.2395
 ZI7  C2   C  CR6   0  -0.453   5.1929   0.0940   0.1344
 ZI7  C7   C  CR6   0   0.550   5.6699  -0.6879  -0.9082
 ZI7  F1   F  F     0  -0.301   6.9951  -0.8454  -1.0212
 ZI7  C1   C  C     0   0.485   6.1309   0.6654   1.1629
 ZI7  O1   O  O     0  -0.456   6.6877  -0.0624   1.9650
 ZI7  N1   N  NH2   0  -0.772   6.2798   1.9892   1.0997
 ZI7  H1   H  HCR6  0   0.290  -5.3319   1.1496   1.9656
 ZI7  H2   H  HCR6  0   0.301  -4.4777  -0.9525  -1.7073
 ZI7  H3   H  HCH2  0   0.284   0.8066  -1.8298  -1.2077
 ZI7  H4   H  HCH2  0   0.283   0.7355  -0.4268  -2.2906
 ZI7  H5   H  HCR6  0   0.313   2.8064  -1.5647  -2.4207
 ZI7  H6   H  HCR6  0   0.296   5.2278  -1.8697  -2.6334
 ZI7  H7   H  HNH2  0   0.420   5.8413   2.5409   0.3819
 ZI7  H8   H  HNH2  0   0.413   6.8930   2.4646   1.7433

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
 ZI7  O2   C8   single    1.406  0.020  1.406
 ZI7  O2   C4   single    1.347  0.020  1.347
 ZI7  C5   C4   aromatic  1.386  0.020  1.386
 ZI7  C5   C6   aromatic  1.392  0.020  1.392
 ZI7  C8   C9   single    1.491  0.020  1.491
 ZI7  C4   C3   aromatic  1.394  0.020  1.394
 ZI7  C6   C7   aromatic  1.374  0.020  1.374
 ZI7  N1   C1   single    1.334  0.020  1.334
 ZI7  C3   F2   single    1.335  0.020  1.335
 ZI7  C3   C2   aromatic  1.377  0.020  1.377
 ZI7  C7   C2   aromatic  1.388  0.020  1.388
 ZI7  C7   F1   single    1.339  0.020  1.339
 ZI7  C2   C1   single    1.505  0.020  1.505
 ZI7  C9   N2   aromatic  1.283  0.020  1.283
 ZI7  C9   S1   aromatic  1.745  0.020  1.745
 ZI7  N2   C14  aromatic  1.370  0.020  1.370
 ZI7  C1   O1   double    1.218  0.020  1.218
 ZI7  C14  C13  aromatic  1.387  0.020  1.387
 ZI7  C14  C10  aromatic  1.404  0.020  1.404
 ZI7  S1   C10  aromatic  1.734  0.020  1.734
 ZI7  C13  C12  aromatic  1.385  0.020  1.385
 ZI7  C10  N3   aromatic  1.317  0.020  1.317
 ZI7  F3   C15  single    1.340  0.020  1.340
 ZI7  C12  C15  single    1.496  0.020  1.496
 ZI7  C12  C11  aromatic  1.399  0.020  1.399
 ZI7  F5   C15  single    1.335  0.020  1.335
 ZI7  N3   C11  aromatic  1.323  0.020  1.323
 ZI7  C15  F4   single    1.337  0.020  1.337
 ZI7  C11  H1   single    0.930  0.020  1.080
 ZI7  C13  H2   single    0.930  0.020  1.080
 ZI7  C8   H3   single    0.970  0.020  1.090
 ZI7  C8   H4   single    0.970  0.020  1.090
 ZI7  C5   H5   single    0.930  0.020  1.080
 ZI7  C6   H6   single    0.930  0.020  1.080
 ZI7  N1   H7   single    0.860  0.020  1.020
 ZI7  N1   H8   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
 ZI7  C12  C15  F4   111.75  3.000
 ZI7  F4   C15  F3   106.71  3.000
 ZI7  C12  C15  F3   111.39  3.000
 ZI7  F4   C15  F5   107.33  3.000
 ZI7  C12  C15  F5   112.36  3.000
 ZI7  F3   C15  F5   106.97  3.000
 ZI7  C13  C12  C11  119.92  3.000
 ZI7  C11  C12  C15  120.57  3.000
 ZI7  C13  C12  C15  119.47  3.000
 ZI7  H1   C11  N3   115.82  3.000
 ZI7  H1   C11  C12  120.90  3.000
 ZI7  N3   C11  C12  123.28  3.000
 ZI7  C10  N3   C11  116.35  3.000
 ZI7  C14  C10  S1   109.43  3.000
 ZI7  S1   C10  N3   125.15  3.000
 ZI7  C14  C10  N3   125.42  3.000
 ZI7  C9   S1   C10   87.94  3.000
 ZI7  H2   C13  C14  120.18  3.000
 ZI7  H2   C13  C12  122.55  3.000
 ZI7  C14  C13  C12  117.27  3.000
 ZI7  N2   C14  C13  127.06  3.000
 ZI7  C13  C14  C10  117.76  3.000
 ZI7  N2   C14  C10  115.18  3.000
 ZI7  C9   N2   C14  110.42  3.000
 ZI7  C8   C9   N2   123.40  3.000
 ZI7  N2   C9   S1   117.03  3.000
 ZI7  C8   C9   S1   119.55  3.000
 ZI7  H4   C8   H3   108.09  3.000
 ZI7  H4   C8   O2   112.10  3.000
 ZI7  H3   C8   O2   111.57  3.000
 ZI7  H4   C8   C9   109.34  3.000
 ZI7  H3   C8   C9   109.09  3.000
 ZI7  O2   C8   C9   106.61  3.000
 ZI7  C4   O2   C8   118.57  3.000
 ZI7  C3   C4   C5   118.20  3.000
 ZI7  C3   C4   O2   116.05  3.000
 ZI7  C5   C4   O2   125.76  3.000
 ZI7  H5   C5   C6   118.34  3.000
 ZI7  H5   C5   C4   121.05  3.000
 ZI7  C6   C5   C4   120.61  3.000
 ZI7  H6   C6   C7   120.56  3.000
 ZI7  H6   C6   C5   120.26  3.000
 ZI7  C7   C6   C5   119.17  3.000
 ZI7  C2   C3   F2   119.14  3.000
 ZI7  C2   C3   C4   122.44  3.000
 ZI7  F2   C3   C4   118.41  3.000
 ZI7  C1   C2   C7   120.88  3.000
 ZI7  C1   C2   C3   121.48  3.000
 ZI7  C7   C2   C3   117.52  3.000
 ZI7  F1   C7   C2   118.02  3.000
 ZI7  F1   C7   C6   119.93  3.000
 ZI7  C2   C7   C6   122.04  3.000
 ZI7  N1   C1   O1   124.99  3.000
 ZI7  O1   C1   C2   120.54  3.000
 ZI7  N1   C1   C2   114.46  3.000
 ZI7  H8   N1   H7   117.52  3.000
 ZI7  H8   N1   C1   120.38  3.000
 ZI7  H7   N1   C1   121.98  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
 ZI7  CONST_01  N2   C14  C13  C12   180.00   0.0  0
 ZI7  CONST_02  C10  C14  C13  C12     0.00   0.0  0
 ZI7  CONST_03  C10  N3   C11  C12     0.00   0.0  0
 ZI7  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 ZI7  CONST_05  C14  C10  N3   C11     0.00   0.0  0
 ZI7  CONST_06  S1   C10  N3   C11   180.00   0.0  0
 ZI7  CONST_07  N2   C14  C10  N3    180.00   0.0  0
 ZI7  CONST_08  C13  C14  C10  N3      0.00   0.0  0
 ZI7  CONST_09  C9   S1   C10  N3    180.00   0.0  0
 ZI7  CONST_10  C13  C12  C11  N3      0.00   0.0  0
 ZI7  CONST_11  C9   N2   C14  C10     0.00   0.0  0
 ZI7  CONST_12  N2   C9   S1   C10     0.00   0.0  0
 ZI7  CONST_13  C14  N2   C9   S1      0.00   0.0  0
 ZI7  CONST_14  N2   C14  C10  S1      0.00   0.0  0
 ZI7  CONST_15  C13  C14  C10  S1    180.00   0.0  0
 ZI7  CONST_16  C9   N2   C14  C13   180.00   0.0  0
 ZI7  CONST_17  C9   S1   C10  C14     0.00   0.0  0
 ZI7  CONST_18  C7   C6   C5   C4      0.00   0.0  0
 ZI7  CONST_19  C7   C2   C3   C4      0.00   0.0  0
 ZI7  CONST_20  C2   C3   C4   C5      0.00   0.0  0
 ZI7  CONST_21  C2   C7   C6   C5      0.00   0.0  0
 ZI7  CONST_22  C3   C4   C5   C6      0.00   0.0  0
 ZI7  CONST_23  C3   C2   C7   C6      0.00   0.0  0
 ZI7  CONST_24  C14  C13  C12  C15   180.00   0.0  0
 ZI7  CONST_25  N3   C11  C12  C15   180.00   0.0  0
 ZI7  CONST_26  C8   C9   S1   C10   180.00   0.0  0
 ZI7  CONST_27  C8   C9   N2   C14   180.00   0.0  0
 ZI7  CONST_28  C6   C5   C4   O2    180.00   0.0  0
 ZI7  CONST_29  C2   C3   C4   O2    180.00   0.0  0
 ZI7  CONST_30  C1   C2   C3   C4    180.00   0.0  0
 ZI7  CONST_31  F2   C3   C4   C5    180.00   0.0  0
 ZI7  CONST_32  F1   C7   C6   C5    180.00   0.0  0
 ZI7  CONST_33  C1   C2   C7   C6    180.00   0.0  0
 ZI7  CONST_34  F1   C7   C2   C3    180.00   0.0  0
 ZI7  CONST_35  C7   C2   C3   F2    180.00   0.0  0
 ZI7  CONST_36  H2   C13  C12  C11   180.00   0.0  0
 ZI7  CONST_37  H1   C11  N3   C10   180.00   0.0  0
 ZI7  CONST_38  H6   C6   C5   C4    180.00   0.0  0
 ZI7  CONST_39  H5   C5   C4   C3    180.00   0.0  0
 ZI7  CONST_40  H7   N1   C1   C2      0.00   0.0  0
 ZI7  CONST_41  H8   N1   C1   C2    180.00   0.0  0
 ZI7  Var_01    C13  C12  C15  F5   -160.85  30.0  3
 ZI7  Var_02    O2   C8   C9   S1     -8.44  30.0  1
 ZI7  Var_03    C5   C4   O2   C8      5.75  30.0  2
 ZI7  Var_04    N1   C1   C2   C3    -73.62  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
 ZI7  plan-1  O2   0.020
 ZI7  plan-1  C4   0.020
 ZI7  plan-1  C5   0.020
 ZI7  plan-1  C6   0.020
 ZI7  plan-1  C3   0.020
 ZI7  plan-1  F2   0.020
 ZI7  plan-1  C2   0.020
 ZI7  plan-1  C7   0.020
 ZI7  plan-1  F1   0.020
 ZI7  plan-1  C1   0.020
 ZI7  plan-1  H5   0.020
 ZI7  plan-1  H6   0.020
 ZI7  plan-2  C15  0.020
 ZI7  plan-2  C12  0.020
 ZI7  plan-2  C11  0.020
 ZI7  plan-2  N3   0.020
 ZI7  plan-2  C10  0.020
 ZI7  plan-2  S1   0.020
 ZI7  plan-2  C13  0.020
 ZI7  plan-2  C14  0.020
 ZI7  plan-2  N2   0.020
 ZI7  plan-2  C9   0.020
 ZI7  plan-2  C8   0.020
 ZI7  plan-2  H1   0.020
 ZI7  plan-2  H2   0.020
 ZI7  plan-3  C2   0.020
 ZI7  plan-3  C1   0.020
 ZI7  plan-3  O1   0.020
 ZI7  plan-3  N1   0.020
 ZI7  plan-3  H7   0.020
 ZI7  plan-3  H8   0.020

