# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 08:10:43 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cc3cccc(c3F)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
 67J  67J  N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide  ligand  43  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_67J
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
 67J  C4   C  C     0   0.500  -4.4074  -0.4170  -0.8783
 67J  C14  C  CR6   0   0.315   0.2252  -1.4047   1.1004
 67J  C6   C  CR5   0   0.373  -3.1866   0.2776  -0.3393
 67J  C11  C  CR6   0   0.593  -2.0882  -1.8102   0.4507
 67J  C7   C  CR5   0  -0.286  -2.9620   1.5969  -0.4396
 67J  C9   C  CR56  0   0.317  -0.9936   0.3425   0.3967
 67J  C13  C  CR16  0  -0.515  -0.8197  -2.2655   0.9204
 67J  N3   N  NH1   0  -0.609  -5.4893  -0.3064  -0.1086
 67J  C2   C  CH2   0  -0.264  -6.7688  -0.8879  -0.4726
 67J  O5   O  O     0  -0.465  -4.3837  -0.9412  -1.9778
 67J  S8   S  S2    0   0.283  -1.3387   2.0006   0.0562
 67J  N10  N  N     0  -0.609  -2.0859  -0.4309   0.1421
 67J  O12  O  O     0  -0.464  -3.1081  -2.4588   0.3048
 67J  N15  N  N     0  -0.454   0.1399  -0.0777   0.8511
 67J  C17  C  CR6   0  -0.063   2.6467  -1.5674   0.6139
 67J  C18  C  CR16  0  -0.262   2.9493  -2.4489  -0.4195
 67J  C19  C  CR16  0  -0.243   3.9272  -2.1550  -1.3555
 67J  C20  C  CR16  0  -0.285   4.6264  -0.9609  -1.2773
 67J  C21  C  CR6   0  -0.383   4.3490  -0.0611  -0.2562
 67J  C22  C  CR6   0   0.559   3.3633  -0.3852   0.6676
 67J  F23  F  F     0  -0.294   3.1125   0.4785   1.6572
 67J  C24  C  CT    0   1.060   5.0853   1.2376  -0.1384
 67J  F25  F  F     0  -0.310   4.2609   2.2906  -0.2146
 67J  F26  F  F     0  -0.310   5.7410   1.3415   1.0250
 67J  F27  F  F     0  -0.299   5.9922   1.3847  -1.1077
 67J  C28  C  CH3   0  -0.717  -3.8678   2.6642  -0.9398
 67J  H1   H  HCR6  0   0.283  -0.7175  -3.3170   1.1481
 67J  H3   H  HNH1  0   0.413  -5.3902   0.0969   0.8101
 67J  H4   H  HCH3  0   0.237  -7.9570   0.4700   0.7275
 67J  H5   H  HCH3  0   0.249  -8.7566  -1.0453   0.3185
 67J  H6   H  HCH3  0   0.237  -7.5076  -1.0252   1.5595
 67J  H7   H  HCH2  0   0.243  -7.0940  -0.4750  -1.4294
 67J  H8   H  HCH2  0   0.241  -6.6567  -1.9660  -0.6099
 67J  H9   H  HCH2  0   0.295   1.7570  -1.4230   2.5705
 67J  H10  H  HCH2  0   0.289   1.5203  -2.9621   1.7680
 67J  H11  H  HCR6  0   0.275   2.4081  -3.3848  -0.4834
 67J  H12  H  HCR6  0   0.273   4.1485  -2.8576  -2.1466
 67J  H13  H  HCR6  0   0.284   5.3867  -0.7419  -2.0135
 67J  H14  H  HCH3  0   0.274  -3.9852   3.4528  -0.1969
 67J  H15  H  HCH3  0   0.274  -3.4703   3.1181  -1.8477
 67J  H16  H  HCH3  0   0.264  -4.8543   2.2647  -1.1633
 67J  C16  C  CH2   0  -0.596   1.5576  -1.8858   1.6020
 67J  C1   C  CH3   0  -0.703  -7.8027  -0.6017   0.5987

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
 67J  F26  C24  single    1.339  0.020  1.339
 67J  F25  C24  single    1.340  0.020  1.340
 67J  C24  F27  single    1.335  0.020  1.335
 67J  C24  C21  single    1.498  0.020  1.498
 67J  F23  C22  single    1.337  0.020  1.337
 67J  C21  C22  aromatic  1.389  0.020  1.389
 67J  C21  C20  aromatic  1.389  0.020  1.389
 67J  C22  C17  aromatic  1.384  0.020  1.384
 67J  C20  C19  aromatic  1.386  0.020  1.386
 67J  C17  C16  single    1.505  0.020  1.505
 67J  C17  C18  aromatic  1.392  0.020  1.392
 67J  C19  C18  aromatic  1.385  0.020  1.385
 67J  C16  C14  single    1.503  0.020  1.503
 67J  N15  C14  single    1.353  0.020  1.353
 67J  N15  C9   double    1.291  0.020  1.291
 67J  C14  C13  double    1.366  0.020  1.366
 67J  C9   S8   single    1.727  0.020  1.727
 67J  C9   N10  single    1.362  0.020  1.362
 67J  S8   C7   single    1.745  0.020  1.745
 67J  C13  C11  single    1.427  0.020  1.427
 67J  C1   C2   single    1.516  0.020  1.516
 67J  N10  C11  single    1.413  0.020  1.413
 67J  N10  C6   single    1.395  0.020  1.395
 67J  C11  O12  double    1.217  0.020  1.217
 67J  C7   C6   double    1.342  0.020  1.342
 67J  C7   C28  single    1.487  0.020  1.487
 67J  N3   C2   single    1.452  0.020  1.452
 67J  N3   C4   single    1.332  0.020  1.332
 67J  C6   C4   single    1.504  0.020  1.504
 67J  C4   O5   double    1.218  0.020  1.218
 67J  C13  H1   single    0.930  0.020  1.080
 67J  N3   H3   single    0.860  0.020  1.020
 67J  C1   H4   single    0.970  0.020  1.090
 67J  C1   H5   single    0.970  0.020  1.090
 67J  C1   H6   single    0.970  0.020  1.090
 67J  C2   H7   single    0.970  0.020  1.090
 67J  C2   H8   single    0.970  0.020  1.090
 67J  C16  H9   single    0.970  0.020  1.090
 67J  C16  H10  single    0.970  0.020  1.090
 67J  C18  H11  single    0.930  0.020  1.080
 67J  C19  H12  single    0.930  0.020  1.080
 67J  C20  H13  single    0.930  0.020  1.080
 67J  C28  H14  single    0.970  0.020  1.090
 67J  C28  H15  single    0.970  0.020  1.090
 67J  C28  H16  single    0.970  0.020  1.090

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
 67J  O5   C4   N3   124.95  3.000
 67J  O5   C4   C6   120.41  3.000
 67J  N3   C4   C6   114.44  3.000
 67J  C16  C14  N15  115.56  3.000
 67J  N15  C14  C13  123.07  3.000
 67J  C16  C14  C13  121.37  3.000
 67J  N10  C6   C7   113.15  3.000
 67J  C7   C6   C4   124.26  3.000
 67J  N10  C6   C4   121.97  3.000
 67J  O12  C11  N10  119.68  3.000
 67J  O12  C11  C13  127.88  3.000
 67J  N10  C11  C13  112.44  3.000
 67J  C28  C7   S8   119.76  3.000
 67J  C28  C7   C6   128.98  3.000
 67J  S8   C7   C6   111.22  3.000
 67J  N15  C9   N10  125.78  3.000
 67J  N10  C9   S8   110.36  3.000
 67J  N15  C9   S8   123.85  3.000
 67J  H1   C13  C11  117.64  3.000
 67J  H1   C13  C14  120.87  3.000
 67J  C11  C13  C14  121.48  3.000
 67J  H3   N3   C2   118.38  3.000
 67J  H3   N3   C4   118.67  3.000
 67J  C2   N3   C4   122.52  3.000
 67J  H8   C2   H7   107.08  3.000
 67J  H8   C2   C1   110.19  3.000
 67J  H7   C2   C1   110.17  3.000
 67J  H8   C2   N3   109.65  3.000
 67J  H7   C2   N3   109.31  3.000
 67J  C1   C2   N3   110.38  3.000
 67J  C9   S8   C7    91.13  3.000
 67J  C9   N10  C11  120.97  3.000
 67J  C11  N10  C6   124.74  3.000
 67J  C9   N10  C6   114.13  3.000
 67J  C9   N15  C14  116.06  3.000
 67J  C22  C17  C18  117.22  3.000
 67J  C18  C17  C16  120.74  3.000
 67J  C22  C17  C16  122.02  3.000
 67J  H11  C18  C19  119.75  3.000
 67J  H11  C18  C17  118.85  3.000
 67J  C19  C18  C17  121.40  3.000
 67J  H12  C19  C20  119.87  3.000
 67J  H12  C19  C18  120.08  3.000
 67J  C20  C19  C18  120.05  3.000
 67J  H13  C20  C21  120.67  3.000
 67J  H13  C20  C19  119.40  3.000
 67J  C21  C20  C19  119.93  3.000
 67J  C24  C21  C22  119.93  3.000
 67J  C22  C21  C20  118.64  3.000
 67J  C24  C21  C20  121.43  3.000
 67J  F23  C22  C21  118.32  3.000
 67J  C21  C22  C17  122.76  3.000
 67J  F23  C22  C17  118.91  3.000
 67J  F27  C24  F26  106.83  3.000
 67J  F27  C24  F25  106.86  3.000
 67J  F26  C24  F25  106.84  3.000
 67J  F27  C24  C21  111.86  3.000
 67J  F25  C24  C21  112.00  3.000
 67J  F26  C24  C21  112.10  3.000
 67J  H16  C28  H15  108.21  3.000
 67J  H16  C28  H14  107.95  3.000
 67J  H15  C28  H14  107.80  3.000
 67J  H16  C28  C7   110.98  3.000
 67J  H15  C28  C7   110.92  3.000
 67J  H14  C28  C7   110.84  3.000
 67J  H10  C16  H9   106.85  3.000
 67J  H10  C16  C17  109.50  3.000
 67J  H9   C16  C17  111.15  3.000
 67J  H10  C16  C14  109.68  3.000
 67J  H9   C16  C14  108.80  3.000
 67J  C17  C16  C14  110.78  3.000
 67J  H6   C1   H5   107.79  3.000
 67J  H6   C1   H4   108.41  3.000
 67J  H5   C1   H4   107.87  3.000
 67J  H6   C1   C2   111.39  3.000
 67J  H5   C1   C2   109.80  3.000
 67J  H4   C1   C2   111.44  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
 67J  CONST_01  C20  C21  C22  C17     0.00   0.0  0
 67J  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 67J  CONST_03  C21  C22  C17  C18     0.00   0.0  0
 67J  CONST_04  C21  C20  C19  C18     0.00   0.0  0
 67J  CONST_05  C22  C21  C20  C19     0.00   0.0  0
 67J  CONST_06  C22  C17  C18  C19     0.00   0.0  0
 67J  CONST_07  S8   C9   N15  C14   180.00   0.0  0
 67J  CONST_08  N10  C9   N15  C14     0.00   0.0  0
 67J  CONST_09  N15  C9   N10  C6    180.00   0.0  0
 67J  CONST_10  S8   C9   N10  C6      0.00   0.0  0
 67J  CONST_11  C13  C11  N10  C6    180.00   0.0  0
 67J  CONST_12  N15  C9   N10  C11     0.00   0.0  0
 67J  CONST_13  S8   C9   N10  C11   180.00   0.0  0
 67J  CONST_14  C13  C11  N10  C9      0.00   0.0  0
 67J  CONST_15  C21  C22  C17  C16   180.00   0.0  0
 67J  CONST_16  C19  C18  C17  C16   180.00   0.0  0
 67J  CONST_17  C24  C21  C22  C17   180.00   0.0  0
 67J  CONST_18  F23  C22  C17  C18   180.00   0.0  0
 67J  CONST_19  C24  C21  C20  C19   180.00   0.0  0
 67J  CONST_20  F23  C22  C21  C20   180.00   0.0  0
 67J  CONST_21  O12  C11  N10  C6      0.00   0.0  0
 67J  CONST_22  O12  C11  N10  C9    180.00   0.0  0
 67J  CONST_23  H12  C19  C18  C17   180.00   0.0  0
 67J  CONST_24  H13  C20  C19  C18   180.00   0.0  0
 67J  CONST_25  H11  C18  C19  C20   180.00   0.0  0
 67J  CONST_26  C2   N3   C4   C6    180.00   0.0  0
 67J  CONST_27  H3   N3   C4   C6      0.00   0.0  0
 67J  CONST_28  O5   C4   N3   C2      0.00   0.0  0
 67J  Var_01    C22  C17  C16  C14    90.76  30.0  2
 67J  Var_02    C17  C16  C14  C13   121.40  30.0  2
 67J  Var_03    N3   C4   C6   C7    -79.64  30.0  2
 67J  Var_04    F26  C24  C21  C20  -119.96  30.0  2
 67J  Var_05    H14  C28  C7   C6    125.18  30.0  3
 67J  Var_06    C1   C2   N3   C4    179.76  30.0  3
 67J  Var_07    H4   C1   C2   N3     60.79  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
 67J  plan-1  C17  0.020
 67J  plan-1  C18  0.020
 67J  plan-1  C19  0.020
 67J  plan-1  C20  0.020
 67J  plan-1  C21  0.020
 67J  plan-1  C22  0.020
 67J  plan-1  F23  0.020
 67J  plan-1  C24  0.020
 67J  plan-1  H11  0.020
 67J  plan-1  H12  0.020
 67J  plan-1  H13  0.020
 67J  plan-1  C16  0.020
 67J  plan-2  C4   0.020
 67J  plan-2  C14  0.020
 67J  plan-2  C6   0.020
 67J  plan-2  C11  0.020
 67J  plan-2  C7   0.020
 67J  plan-2  C9   0.020
 67J  plan-2  C13  0.020
 67J  plan-2  S8   0.020
 67J  plan-2  N10  0.020
 67J  plan-2  O12  0.020
 67J  plan-2  N15  0.020
 67J  plan-2  C28  0.020
 67J  plan-2  H1   0.020
 67J  plan-2  C16  0.020
 67J  plan-3  C4   0.020
 67J  plan-3  C6   0.020
 67J  plan-3  N3   0.020
 67J  plan-3  C2   0.020
 67J  plan-3  O5   0.020
 67J  plan-3  H3   0.020

