# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 09:18:21 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@H]4C[C@@H]4C#N)C(F)(F)F)n1
#
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
 67G  67G  (1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile  ligand  38  30  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_67G
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
 67G  C4   C   CR56  0   0.338   0.4355  -0.0046   0.1354
 67G  C6   C   CR6   0   0.604   1.0968   2.3140   0.3380
 67G  C11  C   CT    0   1.095   3.6859  -1.7582  -1.0875
 67G  C8   C   CR5   0   0.643   2.6767   0.4480  -0.2706
 67G  C9   C   CR5   0  -0.686   2.6068  -0.8575  -0.5889
 67G  N3   N   N     0  -0.454  -0.7907   0.1810   0.4859
 67G  C1   C   CR16  0  -0.481  -0.2573   2.4895   0.7645
 67G  C2   C   CR6   0   0.277  -1.1245   1.4448   0.8268
 67G  N5   N   N     0  -0.652   1.4218   0.9444   0.1005
 67G  O7   O   O     0  -0.438   1.9162   3.1884   0.1595
 67G  S10  S   S2    0   0.338   1.0225  -1.5368  -0.3885
 67G  F12  F   F     0  -0.300   3.1444  -2.7456  -1.8072
 67G  F13  F   F     0  -0.289   4.5612  -1.1197  -1.8602
 67G  F14  F   F     0  -0.302   4.3686  -2.3351  -0.0934
 67G  C15  C   CH1   0  -0.298   3.8878   1.2975  -0.2638
 67G  C16  C   CH2   0  -0.430   4.4068   1.9002   0.9908
 67G  C17  C   CH1   0  -0.401   5.1616   0.7662   0.3576
 67G  C18  C   CSP   0   0.146   6.3977   1.0148  -0.3208
 67G  N19  N   NS    0  -0.267   7.3932   1.2130  -0.8640
 67G  C20  C   CH2   0  -0.376  -2.5394   1.6360   1.2997
 67G  N21  N   NR5   0  -0.286  -3.4631   0.8232   0.5476
 67G  C22  C   CR5   0   0.367  -3.8462   0.9956  -0.7349
 67G  C23  C   CR15  0  -0.488  -4.6543  -0.0544  -1.0803
 67G  C24  C   CR5   0   0.018  -4.6821  -0.8213   0.0927
 67G  N25  N   N     0  -0.271  -3.9618  -0.2908   1.0577
 67G  C26  C   CT    0   1.075  -5.4176  -2.0949   0.3032
 67G  F27  F   F     0  -0.313  -5.0490  -3.0207  -0.5918
 67G  F28  F   F     0  -0.302  -5.2058  -2.5976   1.5175
 67G  F29  F   F     0  -0.313  -6.7386  -1.9290   0.1565
 67G  CL3  CL  CL    0  -0.060  -3.3347   2.3302  -1.6455
 67G  H2   H   HCR6  0   0.294  -0.5745   3.4962   0.9970
 67G  H3   H   HCH1  0   0.341   4.0192   1.8973  -1.1578
 67G  H4   H   HCH2  0   0.298   4.8141   2.8987   0.9229
 67G  H5   H   HCH2  0   0.296   3.9179   1.6630   1.9260
 67G  H6   H   HCH1  0   0.341   5.1387  -0.1766   0.8895
 67G  H7   H   HCH2  0   0.326  -2.6220   1.3269   2.3418
 67G  H8   H   HCH2  0   0.306  -2.8334   2.6833   1.2440
 67G  H9   H   HCR5  0   0.304  -5.1423  -0.2311  -2.0237

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
 67G  F12  C11  single    1.336  0.020  1.336
 67G  C16  C17  single    1.502  0.020  1.502
 67G  C16  C15  single    1.485  0.020  1.485
 67G  C17  C18  single    1.432  0.020  1.432
 67G  C17  C15  single    1.514  0.020  1.514
 67G  F14  C11  single    1.337  0.020  1.337
 67G  O7   C6   double    1.212  0.020  1.212
 67G  C11  C9   single    1.491  0.020  1.491
 67G  C11  F13  single    1.331  0.020  1.331
 67G  C18  N19  triple    1.151  0.020  1.151
 67G  C15  C8   single    1.479  0.020  1.479
 67G  C8   C9   double    1.346  0.020  1.346
 67G  C8   N5   single    1.400  0.020  1.400
 67G  C6   N5   single    1.428  0.020  1.428
 67G  C6   C1   single    1.430  0.020  1.430
 67G  C9   S10  single    1.735  0.020  1.735
 67G  N5   C4   single    1.369  0.020  1.369
 67G  C1   C2   double    1.359  0.020  1.359
 67G  S10  C4   single    1.722  0.020  1.722
 67G  C4   N3   double    1.289  0.020  1.289
 67G  CL3  C22  single    1.695  0.020  1.695
 67G  C2   N3   single    1.351  0.020  1.351
 67G  C2   C20  single    1.504  0.020  1.504
 67G  C20  N21  single    1.442  0.020  1.442
 67G  C22  N21  aromatic  1.350  0.020  1.350
 67G  C22  C23  aromatic  1.369  0.020  1.369
 67G  N21  N25  aromatic  1.323  0.020  1.323
 67G  C23  C24  aromatic  1.402  0.020  1.402
 67G  N25  C24  aromatic  1.316  0.020  1.316
 67G  C24  C26  single    1.486  0.020  1.486
 67G  C26  F27  single    1.339  0.020  1.339
 67G  C26  F29  single    1.339  0.020  1.339
 67G  C26  F28  single    1.331  0.020  1.331
 67G  C1   H2   single    0.930  0.020  1.080
 67G  C15  H3   single    0.970  0.020  1.090
 67G  C16  H4   single    0.970  0.020  1.090
 67G  C16  H5   single    0.970  0.020  1.090
 67G  C17  H6   single    0.970  0.020  1.090
 67G  C20  H7   single    0.970  0.020  1.090
 67G  C20  H8   single    0.970  0.020  1.090
 67G  C23  H9   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
 67G  S10  C4   N5   111.31  3.000
 67G  S10  C4   N3   122.35  3.000
 67G  N5   C4   N3   126.34  3.000
 67G  O7   C6   N5   120.92  3.000
 67G  N5   C6   C1   112.51  3.000
 67G  O7   C6   C1   126.56  3.000
 67G  F14  C11  F13  107.64  3.000
 67G  F13  C11  F12  107.96  3.000
 67G  F14  C11  F12  106.77  3.000
 67G  F13  C11  C9   112.35  3.000
 67G  F14  C11  C9   112.42  3.000
 67G  F12  C11  C9   109.45  3.000
 67G  C15  C8   N5   121.95  3.000
 67G  N5   C8   C9   111.11  3.000
 67G  C15  C8   C9   126.92  3.000
 67G  S10  C9   C8   113.57  3.000
 67G  S10  C9   C11  117.57  3.000
 67G  C8   C9   C11  128.86  3.000
 67G  C2   N3   C4   116.00  3.000
 67G  H2   C1   C2   121.25  3.000
 67G  H2   C1   C6   117.14  3.000
 67G  C2   C1   C6   121.56  3.000
 67G  C20  C2   C1   121.13  3.000
 67G  C20  C2   N3   115.51  3.000
 67G  C1   C2   N3   123.36  3.000
 67G  C8   N5   C6   126.05  3.000
 67G  C6   N5   C4   119.78  3.000
 67G  C8   N5   C4   114.01  3.000
 67G  C9   S10  C4    89.89  3.000
 67G  H3   C15  C17  115.51  3.000
 67G  H3   C15  C16  115.44  3.000
 67G  C17  C15  C16   60.11  3.000
 67G  H3   C15  C8   114.39  3.000
 67G  C17  C15  C8   119.29  3.000
 67G  C16  C15  C8   121.53  3.000
 67G  H5   C16  H4   115.30  3.000
 67G  H5   C16  C17  115.21  3.000
 67G  H4   C16  C17  118.79  3.000
 67G  H5   C16  C15  118.91  3.000
 67G  H4   C16  C15  116.97  3.000
 67G  C17  C16  C15   60.87  3.000
 67G  H6   C17  C18  113.72  3.000
 67G  H6   C17  C16  116.08  3.000
 67G  C18  C17  C16  120.16  3.000
 67G  H6   C17  C15  119.31  3.000
 67G  C18  C17  C15  118.10  3.000
 67G  C16  C17  C15   59.01  3.000
 67G  N19  C18  C17  180.00  3.000
 67G  H8   C20  H7   107.52  3.000
 67G  H8   C20  N21  110.02  3.000
 67G  H7   C20  N21  106.87  3.000
 67G  H8   C20  C2   111.10  3.000
 67G  H7   C20  C2   109.62  3.000
 67G  N21  C20  C2   111.53  3.000
 67G  N25  N21  C22  111.53  3.000
 67G  N25  N21  C20  121.00  3.000
 67G  C22  N21  C20  127.26  3.000
 67G  CL3  C22  C23  130.28  3.000
 67G  C23  C22  N21  108.02  3.000
 67G  CL3  C22  N21  121.71  3.000
 67G  H9   C23  C24  129.38  3.000
 67G  H9   C23  C22  127.91  3.000
 67G  C24  C23  C22  102.72  3.000
 67G  C26  C24  N25  120.84  3.000
 67G  C26  C24  C23  126.68  3.000
 67G  N25  C24  C23  112.48  3.000
 67G  C24  N25  N21  105.25  3.000
 67G  F29  C26  F28  107.68  3.000
 67G  F28  C26  F27  107.74  3.000
 67G  F29  C26  F27  106.49  3.000
 67G  F28  C26  C24  111.97  3.000
 67G  F29  C26  C24  111.50  3.000
 67G  F27  C26  C24  111.20  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
 67G  CONST_01  C24  C23  C22  N21     0.00   0.0  0
 67G  CONST_02  C23  C24  N25  N21     0.00   0.0  0
 67G  CONST_03  C24  N25  N21  C22     0.00   0.0  0
 67G  CONST_04  N25  C24  C23  C22     0.00   0.0  0
 67G  CONST_05  N25  N21  C22  C23     0.00   0.0  0
 67G  CONST_06  C1   C6   N5   C4      0.00   0.0  0
 67G  CONST_07  S10  C4   N5   C6    180.00   0.0  0
 67G  CONST_08  N3   C4   N5   C6      0.00   0.0  0
 67G  CONST_09  C1   C6   N5   C8    180.00   0.0  0
 67G  CONST_10  S10  C4   N5   C8      0.00   0.0  0
 67G  CONST_11  N3   C4   N5   C8    180.00   0.0  0
 67G  CONST_12  N5   C4   N3   C2      0.00   0.0  0
 67G  CONST_13  S10  C4   N3   C2    180.00   0.0  0
 67G  CONST_14  C23  C22  N21  C20   180.00   0.0  0
 67G  CONST_15  C24  N25  N21  C20   180.00   0.0  0
 67G  CONST_16  C26  C24  N25  N21   180.00   0.0  0
 67G  CONST_17  C26  C24  C23  C22   180.00   0.0  0
 67G  CONST_18  CL3  C22  C23  C24   180.00   0.0  0
 67G  CONST_19  CL3  C22  N21  N25   180.00   0.0  0
 67G  CONST_20  O7   C6   N5   C4    180.00   0.0  0
 67G  CONST_21  O7   C6   N5   C8      0.00   0.0  0
 67G  CONST_22  H9   C23  C22  N21   180.00   0.0  0
 67G  Var_01    C17  C16  C15  C8    108.03  30.0  1
 67G  Var_02    C16  C15  C8   C9   -115.88  30.0  2
 67G  Var_03    N21  C20  C2   N3    -38.31  30.0  3
 67G  Var_04    C22  N21  C20  C2    -71.27  30.0  2
 67G  Var_05    F12  C11  C9   C8   -153.36  30.0  3
 67G  Var_06    F27  C26  C24  C23    57.43  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 67G  chir_01  C15  C16  C17  C8   both
 67G  chir_02  C17  C15  C18  C16  both

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
 67G  plan-1  C20  0.020
 67G  plan-1  N21  0.020
 67G  plan-1  C22  0.020
 67G  plan-1  C23  0.020
 67G  plan-1  C24  0.020
 67G  plan-1  N25  0.020
 67G  plan-1  C26  0.020
 67G  plan-1  CL3  0.020
 67G  plan-1  H9   0.020
 67G  plan-2  C4   0.020
 67G  plan-2  C6   0.020
 67G  plan-2  C11  0.020
 67G  plan-2  C8   0.020
 67G  plan-2  C9   0.020
 67G  plan-2  N3   0.020
 67G  plan-2  C1   0.020
 67G  plan-2  C2   0.020
 67G  plan-2  N5   0.020
 67G  plan-2  O7   0.020
 67G  plan-2  S10  0.020
 67G  plan-2  C15  0.020
 67G  plan-2  C20  0.020
 67G  plan-2  H2   0.020

