# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:14:20 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-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)Cn3nc(cc3Cl)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
 7H0  7H0  7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide  ligand  40  27  .  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_7H0
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
 7H0  C4   C   C     0   0.501  -4.1490  -1.4452  -0.2994
 7H0  C14  C   CR6   0   0.298   0.4506  -0.1143   1.5252
 7H0  C6   C   CR5   0   0.374  -3.1341  -0.3365  -0.3619
 7H0  C11  C   CR6   0   0.597  -1.6814  -1.2759   1.4251
 7H0  C7   C   CR5   0  -0.286  -3.1830   0.6826  -1.2342
 7H0  C9   C   CR56  0   0.320  -1.0542   0.5958   0.0291
 7H0  C13  C   CR16  0  -0.493  -0.3718  -1.1067   1.9689
 7H0  N3   N   NH1   0  -0.609  -5.2876  -1.1109   0.3066
 7H0  C2   C   CH2   0  -0.266  -6.4036  -2.0301   0.4374
 7H0  O5   O   O     0  -0.464  -3.9392  -2.5082  -0.8561
 7H0  S8   S   S2    0   0.292  -1.7138   1.6219  -1.1911
 7H0  N10  N   N     0  -0.610  -1.9428  -0.3815   0.3614
 7H0  O12  O   O     0  -0.459  -2.5367  -2.0675   1.7732
 7H0  N15  N   N     0  -0.464   0.1132   0.7641   0.5590
 7H0  N17  N   NR5   0  -0.288   2.7943   0.4020   1.1333
 7H0  C18  C   CR5   0   0.374   3.1849   1.6095   0.6741
 7H0  C19  C   CR15  0  -0.490   4.0510   1.4046  -0.3675
 7H0  C20  C   CR5   0   0.019   4.0989   0.0074  -0.4625
 7H0  N21  N   N     0  -0.272   3.3394  -0.5827   0.4345
 7H0  C22  C   CT    0   1.074   4.9000  -0.7926  -1.4252
 7H0  F23  F   F     0  -0.313   6.2130  -0.5784  -1.2669
 7H0  F24  F   F     0  -0.302   4.6861  -2.0994  -1.2861
 7H0  F25  F   F     0  -0.312   4.6095  -0.4632  -2.6902
 7H0  CL2  CL  CL    0  -0.065   2.6454   3.0638   1.3545
 7H0  C27  C   CH3   0  -0.717  -4.2589   1.0421  -2.1946
 7H0  H1   H   HCR6  0   0.289  -0.0620  -1.7797   2.7558
 7H0  H3   H   HNH1  0   0.413  -5.3352  -0.2272   0.7901
 7H0  H4   H   HCH3  0   0.249  -8.4176  -2.0318   1.1786
 7H0  H5   H   HCH3  0   0.237  -7.3311  -1.0019   2.1049
 7H0  H6   H   HCH3  0   0.237  -7.9119  -0.4784   0.5187
 7H0  H7   H   HCH2  0   0.244  -6.6882  -2.3926  -0.5519
 7H0  H8   H   HCH2  0   0.242  -6.0976  -2.9013   1.0221
 7H0  H9   H   HCH2  0   0.306   1.7638   0.9161   2.8561
 7H0  H10  H   HCH2  0   0.311   2.1351  -0.7928   2.6762
 7H0  H11  H   HCR5  0   0.303   4.5626   2.1465  -0.9565
 7H0  H12  H   HCH3  0   0.275  -4.6487   2.0381  -1.9842
 7H0  H13  H   HCH3  0   0.274  -3.8821   1.0411  -3.2173
 7H0  H14  H   HCH3  0   0.265  -5.0863   0.3386  -2.1374
 7H0  C16  C   CH2   0  -0.383   1.8079   0.0948   2.1401
 7H0  C1   C   CH3   0  -0.702  -7.5806  -1.3403   1.0987

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
 7H0  F23  C22  single    1.340  0.020  1.340
 7H0  F25  C22  single    1.339  0.020  1.339
 7H0  C22  F24  single    1.331  0.020  1.331
 7H0  C22  C20  single    1.486  0.020  1.486
 7H0  C20  N21  aromatic  1.315  0.020  1.315
 7H0  C20  C19  aromatic  1.401  0.020  1.401
 7H0  N21  N17  aromatic  1.325  0.020  1.325
 7H0  C19  C18  aromatic  1.370  0.020  1.370
 7H0  N17  C18  aromatic  1.350  0.020  1.350
 7H0  N17  C16  single    1.443  0.020  1.443
 7H0  C18  CL2  single    1.694  0.020  1.694
 7H0  C16  C14  single    1.505  0.020  1.505
 7H0  N15  C14  single    1.349  0.020  1.349
 7H0  N15  C9   double    1.293  0.020  1.293
 7H0  C14  C13  double    1.363  0.020  1.363
 7H0  C9   S8   single    1.725  0.020  1.725
 7H0  C9   N10  single    1.362  0.020  1.362
 7H0  C13  C11  single    1.428  0.020  1.428
 7H0  S8   C7   single    1.744  0.020  1.744
 7H0  N10  C11  single    1.414  0.020  1.414
 7H0  N10  C6   single    1.394  0.020  1.394
 7H0  C1   C2   single    1.516  0.020  1.516
 7H0  C11  O12  double    1.216  0.020  1.216
 7H0  N3   C2   single    1.452  0.020  1.452
 7H0  N3   C4   single    1.332  0.020  1.332
 7H0  C7   C6   double    1.342  0.020  1.342
 7H0  C7   C27  single    1.486  0.020  1.486
 7H0  C6   C4   single    1.504  0.020  1.504
 7H0  C4   O5   double    1.218  0.020  1.218
 7H0  C13  H1   single    0.930  0.020  1.080
 7H0  N3   H3   single    0.860  0.020  1.020
 7H0  C1   H4   single    0.970  0.020  1.090
 7H0  C1   H5   single    0.970  0.020  1.090
 7H0  C1   H6   single    0.970  0.020  1.090
 7H0  C2   H7   single    0.970  0.020  1.090
 7H0  C2   H8   single    0.970  0.020  1.090
 7H0  C16  H9   single    0.970  0.020  1.090
 7H0  C16  H10  single    0.970  0.020  1.090
 7H0  C19  H11  single    0.930  0.020  1.080
 7H0  C27  H12  single    0.970  0.020  1.090
 7H0  C27  H13  single    0.970  0.020  1.090
 7H0  C27  H14  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
 7H0  O5   C4   N3   125.03  3.000
 7H0  O5   C4   C6   120.53  3.000
 7H0  N3   C4   C6   114.24  3.000
 7H0  C16  C14  N15  115.33  3.000
 7H0  N15  C14  C13  123.81  3.000
 7H0  C16  C14  C13  120.82  3.000
 7H0  N10  C6   C7   113.12  3.000
 7H0  C7   C6   C4   124.19  3.000
 7H0  N10  C6   C4   122.08  3.000
 7H0  O12  C11  N10  119.80  3.000
 7H0  O12  C11  C13  127.80  3.000
 7H0  N10  C11  C13  112.40  3.000
 7H0  C27  C7   S8   119.69  3.000
 7H0  C27  C7   C6   129.04  3.000
 7H0  S8   C7   C6   111.23  3.000
 7H0  N15  C9   N10  125.62  3.000
 7H0  N10  C9   S8   110.48  3.000
 7H0  N15  C9   S8   123.89  3.000
 7H0  H1   C13  C11  117.80  3.000
 7H0  H1   C13  C14  121.16  3.000
 7H0  C11  C13  C14  121.03  3.000
 7H0  H3   N3   C2   118.39  3.000
 7H0  H3   N3   C4   118.56  3.000
 7H0  C2   N3   C4   122.62  3.000
 7H0  H8   C2   H7   107.05  3.000
 7H0  H8   C2   C1   110.29  3.000
 7H0  H7   C2   C1   110.13  3.000
 7H0  H8   C2   N3   109.73  3.000
 7H0  H7   C2   N3   109.21  3.000
 7H0  C1   C2   N3   110.37  3.000
 7H0  C9   S8   C7    91.10  3.000
 7H0  C9   N10  C11  121.11  3.000
 7H0  C11  N10  C6   124.65  3.000
 7H0  C9   N10  C6   114.06  3.000
 7H0  C9   N15  C14  115.76  3.000
 7H0  N21  N17  C18  111.50  3.000
 7H0  C18  N17  C16  128.75  3.000
 7H0  N21  N17  C16  119.42  3.000
 7H0  CL2  C18  C19  129.43  3.000
 7H0  CL2  C18  N17  122.64  3.000
 7H0  C19  C18  N17  107.93  3.000
 7H0  H11  C19  C20  129.33  3.000
 7H0  H11  C19  C18  127.83  3.000
 7H0  C20  C19  C18  102.84  3.000
 7H0  C22  C20  N21  120.77  3.000
 7H0  N21  C20  C19  112.42  3.000
 7H0  C22  C20  C19  126.81  3.000
 7H0  C20  N21  N17  105.30  3.000
 7H0  F25  C22  F24  107.77  3.000
 7H0  F24  C22  F23  107.58  3.000
 7H0  F25  C22  F23  106.55  3.000
 7H0  F24  C22  C20  111.97  3.000
 7H0  F25  C22  C20  111.26  3.000
 7H0  F23  C22  C20  111.45  3.000
 7H0  H14  C27  H13  108.16  3.000
 7H0  H14  C27  H12  107.99  3.000
 7H0  H13  C27  H12  107.79  3.000
 7H0  H14  C27  C7   111.12  3.000
 7H0  H13  C27  C7   110.84  3.000
 7H0  H12  C27  C7   110.81  3.000
 7H0  H10  C16  H9   107.65  3.000
 7H0  H10  C16  N17  108.19  3.000
 7H0  H9   C16  N17  109.00  3.000
 7H0  H10  C16  C14  111.07  3.000
 7H0  H9   C16  C14  109.66  3.000
 7H0  N17  C16  C14  111.17  3.000
 7H0  H6   C1   H5   108.35  3.000
 7H0  H6   C1   H4   107.91  3.000
 7H0  H5   C1   H4   107.78  3.000
 7H0  H6   C1   C2   111.32  3.000
 7H0  H5   C1   C2   111.47  3.000
 7H0  H4   C1   C2   109.87  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
 7H0  CONST_01  C19  C20  N21  N17     0.00   0.0  0
 7H0  CONST_02  C20  C19  C18  N17     0.00   0.0  0
 7H0  CONST_03  N21  C20  C19  C18     0.00   0.0  0
 7H0  CONST_04  C20  N21  N17  C18     0.00   0.0  0
 7H0  CONST_05  N21  N17  C18  C19     0.00   0.0  0
 7H0  CONST_06  S8   C9   N15  C14   180.00   0.0  0
 7H0  CONST_07  N10  C9   N15  C14     0.00   0.0  0
 7H0  CONST_08  N15  C9   N10  C6    180.00   0.0  0
 7H0  CONST_09  S8   C9   N10  C6      0.00   0.0  0
 7H0  CONST_10  C13  C11  N10  C6    180.00   0.0  0
 7H0  CONST_11  N15  C9   N10  C11     0.00   0.0  0
 7H0  CONST_12  S8   C9   N10  C11   180.00   0.0  0
 7H0  CONST_13  C13  C11  N10  C9      0.00   0.0  0
 7H0  CONST_14  C20  N21  N17  C16   180.00   0.0  0
 7H0  CONST_15  C19  C18  N17  C16   180.00   0.0  0
 7H0  CONST_16  C22  C20  N21  N17   180.00   0.0  0
 7H0  CONST_17  C22  C20  C19  C18   180.00   0.0  0
 7H0  CONST_18  CL2  C18  C19  C20   180.00   0.0  0
 7H0  CONST_19  CL2  C18  N17  N21   180.00   0.0  0
 7H0  CONST_20  O12  C11  N10  C6      0.00   0.0  0
 7H0  CONST_21  O12  C11  N10  C9    180.00   0.0  0
 7H0  CONST_22  H11  C19  C18  N17   180.00   0.0  0
 7H0  CONST_23  C2   N3   C4   C6    180.00   0.0  0
 7H0  CONST_24  H3   N3   C4   C6      0.00   0.0  0
 7H0  CONST_25  O5   C4   N3   C2      0.00   0.0  0
 7H0  Var_01    N21  N17  C16  C14   -81.14  30.0  3
 7H0  Var_02    N17  C16  C14  C13   139.59  30.0  2
 7H0  Var_03    N3   C4   C6   C7    -78.01  30.0  2
 7H0  Var_04    F23  C22  C20  C19    61.72  30.0  3
 7H0  Var_05    H12  C27  C7   C6    119.50  30.0  3
 7H0  Var_06    C1   C2   N3   C4   -176.73  30.0  3
 7H0  Var_07    H4   C1   C2   N3    179.12  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
 7H0  plan-1  N17  0.020
 7H0  plan-1  C18  0.020
 7H0  plan-1  C19  0.020
 7H0  plan-1  C20  0.020
 7H0  plan-1  N21  0.020
 7H0  plan-1  C22  0.020
 7H0  plan-1  CL2  0.020
 7H0  plan-1  H11  0.020
 7H0  plan-1  C16  0.020
 7H0  plan-2  C4   0.020
 7H0  plan-2  C14  0.020
 7H0  plan-2  C6   0.020
 7H0  plan-2  C11  0.020
 7H0  plan-2  C7   0.020
 7H0  plan-2  C9   0.020
 7H0  plan-2  C13  0.020
 7H0  plan-2  S8   0.020
 7H0  plan-2  N10  0.020
 7H0  plan-2  O12  0.020
 7H0  plan-2  N15  0.020
 7H0  plan-2  C27  0.020
 7H0  plan-2  H1   0.020
 7H0  plan-2  C16  0.020
 7H0  plan-3  C4   0.020
 7H0  plan-3  C6   0.020
 7H0  plan-3  N3   0.020
 7H0  plan-3  C2   0.020
 7H0  plan-3  O5   0.020
 7H0  plan-3  H3   0.020

