# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:26:10 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: (2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F
#
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
 448  448  (2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine  ligand  46  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_448
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
 448  F9    F  F     0  -0.301  -8.1689  -1.4830  -0.5966
 448  C6    C  CR6   0   0.399  -6.9856  -1.0738  -0.1346
 448  C1    C  CR16  0  -0.552  -6.0214  -1.9968   0.2120
 448  C2    C  CR6   0   0.531  -4.8129  -1.5272   0.6904
 448  F10   F  F     0  -0.306  -3.8786  -2.4305   1.0237
 448  C5    C  CR6   0   0.405  -6.7373   0.2801  -0.0012
 448  F8    F  F     0  -0.306  -7.6872   1.1569  -0.3450
 448  C4    C  CR16  0  -0.457  -5.5234   0.7215   0.4805
 448  C3    C  CR6   0  -0.063  -4.5253  -0.1792   0.8459
 448  C11   C  CH2   0  -0.516  -3.1895   0.2953   1.3329
 448  C12   C  CH1   0  -0.085  -2.1379   0.3390   0.2055
 448  N20   N  NH2   0  -0.783  -2.4987   1.1783  -0.9213
 448  C15   C  CH2   0  -0.593  -0.8139   0.8322   0.7766
 448  C16   C  C     0   0.583   0.3260   0.6888  -0.2135
 448  O22   O  O     0  -0.454   0.3310  -0.1931  -1.0486
 448  N19   N  NT    0  -0.476   1.3355   1.6158  -0.1191
 448  C25   C  CH2   0  -0.386   1.7380   2.1191   1.1886
 448  C26   C  CH2   0  -0.282   2.6111   1.0945   1.9119
 448  C29   C  CH1   0  -0.208   2.4963   1.5694  -1.0131
 448  C34   C  CH3   0  -0.671   2.2606   1.2850  -2.4871
 448  C28   C  CR5   0   0.536   3.5107   0.6717  -0.3776
 448  N27   N  NR5   0  -0.315   3.5381   0.5190   0.9536
 448  N39   N  N     0  -0.250   4.5235  -0.3009   1.3044
 448  N41   N  N     0  -0.471   4.4795  -0.0275  -0.9223
 448  C40   C  CR5   0   0.045   5.0601  -0.5970   0.1486
 448  C41   C  CT    0   1.071   6.2338  -1.5038   0.0203
 448  F29   F  F     0  -0.310   7.2609  -0.8856  -0.5715
 448  F27   F  F     0  -0.302   6.6464  -1.9360   1.2095
 448  F28   F  F     0  -0.310   5.9424  -2.5734  -0.7269
 448  H1    H  HCR6  0   0.313  -6.2105  -3.0577   0.1121
 448  H4    H  HCR6  0   0.296  -5.3541   1.7859   0.5854
 448  H111  H  HCH2  0   0.255  -3.3026   1.2978   1.7552
 448  H112  H  HCH2  0   0.257  -2.8295  -0.3428   2.1432
 448  H12   H  HCH1  0   0.247  -2.0005  -0.6767  -0.1720
 448  H201  H  HNH2  0   0.352  -3.3210   0.8159  -1.3874
 448  H202  H  HNH2  0   0.338  -2.7433   2.1080  -0.5986
 448  H151  H  HCH2  0   0.264  -0.9336   1.8709   1.0939
 448  H152  H  HCH2  0   0.285  -0.5582   0.2635   1.6770
 448  H251  H  HCH2  0   0.293   2.2892   3.0486   1.0425
 448  H252  H  HCH2  0   0.301   0.8833   2.3604   1.8142
 448  H261  H  HCH2  0   0.297   3.1735   1.5674   2.7154
 448  H262  H  HCH2  0   0.280   2.0105   0.2903   2.3395
 448  H29   H  HCH1  0   0.306   2.9098   2.5838  -0.9718
 448  H341  H  HCH3  0   0.250   1.4290   1.8869  -2.8506
 448  H342  H  HCH3  0   0.246   3.1510   1.5900  -3.0355
 448  H343  H  HCH3  0   0.248   2.0640   0.2416  -2.7032

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
 448  F9   C6    single    1.335  0.020  1.335
 448  C6   C5    aromatic  1.383  0.020  1.383
 448  C6   C1    aromatic  1.379  0.020  1.379
 448  C1   C2    aromatic  1.382  0.020  1.382
 448  C1   H1    single    0.930  0.020  1.080
 448  C2   C3    aromatic  1.387  0.020  1.387
 448  C2   F10   single    1.342  0.020  1.342
 448  C5   F8    single    1.338  0.020  1.338
 448  C5   C4    aromatic  1.379  0.020  1.379
 448  C4   C3    aromatic  1.393  0.020  1.393
 448  C4   H4    single    0.930  0.020  1.080
 448  C3   C11   single    1.499  0.020  1.499
 448  C11  C12   single    1.542  0.020  1.542
 448  C11  H111  single    0.970  0.020  1.090
 448  C11  H112  single    0.970  0.020  1.090
 448  C12  N20   single    1.451  0.020  1.451
 448  C12  C15   single    1.524  0.020  1.524
 448  C12  H12   single    0.970  0.020  1.090
 448  N20  H201  single    0.890  0.020  1.040
 448  N20  H202  single    0.890  0.020  1.040
 448  C15  C16   single    1.517  0.020  1.517
 448  C15  H151  single    0.970  0.020  1.090
 448  C15  H152  single    0.970  0.020  1.090
 448  C16  O22   double    1.215  0.020  1.215
 448  C16  N19   single    1.374  0.020  1.374
 448  N19  C25   single    1.458  0.020  1.458
 448  N19  C29   single    1.466  0.020  1.466
 448  C25  C26   single    1.528  0.020  1.528
 448  C25  H251  single    0.970  0.020  1.090
 448  C25  H252  single    0.970  0.020  1.090
 448  C26  N27   single    1.452  0.020  1.452
 448  C26  H261  single    0.970  0.020  1.090
 448  C26  H262  single    0.970  0.020  1.090
 448  C29  C28   single    1.496  0.020  1.496
 448  C29  C34   single    1.520  0.020  1.520
 448  C29  H29   single    0.970  0.020  1.090
 448  C34  H341  single    0.970  0.020  1.090
 448  C34  H342  single    0.970  0.020  1.090
 448  C34  H343  single    0.970  0.020  1.090
 448  C28  N27   aromatic  1.340  0.020  1.340
 448  C28  N41   aromatic  1.313  0.020  1.313
 448  N27  N39   aromatic  1.329  0.020  1.329
 448  N39  C40   aromatic  1.308  0.020  1.308
 448  N41  C40   aromatic  1.345  0.020  1.345
 448  C40  C41   single    1.489  0.020  1.489
 448  C41  F27   single    1.331  0.020  1.331
 448  C41  F28   single    1.337  0.020  1.337
 448  C41  F29   single    1.337  0.020  1.337

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
 448  C5    C6   C1    120.36  3.000
 448  C1    C6   F9    120.12  3.000
 448  C5    C6   F9    119.52  3.000
 448  H1    C1   C2    121.18  3.000
 448  H1    C1   C6    120.71  3.000
 448  C2    C1   C6    118.10  3.000
 448  C3    C2   F10   118.82  3.000
 448  F10   C2   C1    117.79  3.000
 448  C3    C2   C1    123.39  3.000
 448  C4    C5   F8    120.35  3.000
 448  C4    C5   C6    120.35  3.000
 448  F8    C5   C6    119.30  3.000
 448  H4    C4   C3    119.87  3.000
 448  H4    C4   C5    119.09  3.000
 448  C3    C4   C5    121.03  3.000
 448  C11   C3   C4    121.27  3.000
 448  C11   C3   C2    121.93  3.000
 448  C4    C3   C2    116.76  3.000
 448  H112  C11  H111  106.45  3.000
 448  H112  C11  C12   109.52  3.000
 448  H111  C11  C12   109.07  3.000
 448  H112  C11  C3    110.47  3.000
 448  H111  C11  C3    108.87  3.000
 448  C12   C11  C3    112.28  3.000
 448  H12   C12  C15   108.74  3.000
 448  H12   C12  N20   107.51  3.000
 448  C15   C12  N20   108.66  3.000
 448  H12   C12  C11   108.18  3.000
 448  C15   C12  C11   109.12  3.000
 448  N20   C12  C11   114.50  3.000
 448  H202  N20  H201  106.19  3.000
 448  H202  N20  C12   110.07  3.000
 448  H201  N20  C12   110.64  3.000
 448  H152  C15  H151  106.29  3.000
 448  H152  C15  C16   108.19  3.000
 448  H151  C15  C16   111.21  3.000
 448  H152  C15  C12   110.05  3.000
 448  H151  C15  C12   108.74  3.000
 448  C16   C15  C12   112.19  3.000
 448  N19   C16  O22   122.29  3.000
 448  N19   C16  C15   116.33  3.000
 448  O22   C16  C15   121.37  3.000
 448  C29   N19  C25   109.84  3.000
 448  C29   N19  C16   121.24  3.000
 448  C25   N19  C16   119.83  3.000
 448  H252  C25  H251  106.59  3.000
 448  H252  C25  C26   109.02  3.000
 448  H251  C25  C26   110.25  3.000
 448  H252  C25  N19   112.09  3.000
 448  H251  C25  N19   108.28  3.000
 448  C26   C25  N19   110.54  3.000
 448  H262  C26  H261  108.37  3.000
 448  H262  C26  N27   108.54  3.000
 448  H261  C26  N27   109.23  3.000
 448  H262  C26  C25   111.42  3.000
 448  H261  C26  C25   110.68  3.000
 448  N27   C26  C25   108.55  3.000
 448  H29   C29  C28   106.46  3.000
 448  H29   C29  C34   105.56  3.000
 448  C28   C29  C34   113.89  3.000
 448  H29   C29  N19   104.26  3.000
 448  C34   C29  N19   118.34  3.000
 448  C28   C29  N19   107.26  3.000
 448  H343  C34  H342  108.51  3.000
 448  H343  C34  H341  109.09  3.000
 448  H342  C34  H341  107.54  3.000
 448  H343  C34  C29   113.69  3.000
 448  H342  C34  C29   108.01  3.000
 448  H341  C34  C29   109.80  3.000
 448  N41   C28  N27   109.65  3.000
 448  N41   C28  C29   130.05  3.000
 448  N27   C28  C29   120.27  3.000
 448  N39   N27  C28   110.34  3.000
 448  N39   N27  C26   122.93  3.000
 448  C28   N27  C26   126.67  3.000
 448  C40   N39  N27   102.15  3.000
 448  C40   N41  C28   102.34  3.000
 448  C41   C40  N41   121.99  3.000
 448  C41   C40  N39   122.50  3.000
 448  N41   C40  N39   115.51  3.000
 448  F28   C41  F27   107.89  3.000
 448  F28   C41  F29   106.85  3.000
 448  F27   C41  F29   107.91  3.000
 448  F29   C41  C40   111.23  3.000
 448  F28   C41  C40   111.33  3.000
 448  F27   C41  C40   111.42  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
 448  CONST_01  C3   C4   C5   C6     0.00   0.0  0
 448  CONST_02  C3   C2   C1   C6     0.00   0.0  0
 448  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 448  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 448  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 448  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 448  CONST_07  C40  N39  N27  C28    0.00   0.0  0
 448  CONST_08  N39  C40  N41  C28    0.00   0.0  0
 448  CONST_09  C40  N41  C28  N27    0.00   0.0  0
 448  CONST_10  N41  C40  N39  N27    0.00   0.0  0
 448  CONST_11  N41  C28  N27  N39    0.00   0.0  0
 448  CONST_12  C4   C5   C6   F9   180.00   0.0  0
 448  CONST_13  C2   C1   C6   F9   180.00   0.0  0
 448  CONST_14  F10  C2   C1   C6   180.00   0.0  0
 448  CONST_15  F8   C5   C6   C1   180.00   0.0  0
 448  CONST_16  C11  C3   C2   C1   180.00   0.0  0
 448  CONST_17  C4   C3   C2   F10  180.00   0.0  0
 448  CONST_18  C11  C3   C4   C5   180.00   0.0  0
 448  CONST_19  C3   C4   C5   F8   180.00   0.0  0
 448  CONST_20  C41  C40  N41  C28  180.00   0.0  0
 448  CONST_21  C41  C40  N39  N27  180.00   0.0  0
 448  CONST_22  H4   C4   C5   C6   180.00   0.0  0
 448  CONST_23  H1   C1   C6   C5   180.00   0.0  0
 448  CONST_25  C29  N19  C16  C15  180.00   0.0  0
 448  CONST_27  C29  N19  C16  O22    0.00   0.0  0
 448  Var_01    N27  C26  C25  N19   41.58  30.0  1
 448  Var_02    C28  N27  C26  C25  -10.28  30.0  1
 448  Var_03    C29  N19  C25  C26  -69.81  30.0  1
 448  Var_04    C12  C11  C3   C2    81.69  30.0  2
 448  Var_05    F27  C41  C40  N39   -0.72  30.0  2
 448  Var_06    N19  C16  C15  C12  149.50  30.0  3

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
 448  chir_01  C12  C11  N20  C15  negativ
 448  chir_02  C29  N19  C28  C34  negativ

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
 448  plan-1  F9   0.020
 448  plan-1  C6   0.020
 448  plan-1  C1   0.020
 448  plan-1  C2   0.020
 448  plan-1  F10  0.020
 448  plan-1  C5   0.020
 448  plan-1  F8   0.020
 448  plan-1  C4   0.020
 448  plan-1  C3   0.020
 448  plan-1  C11  0.020
 448  plan-1  H1   0.020
 448  plan-1  H4   0.020
 448  plan-2  C26  0.020
 448  plan-2  C29  0.020
 448  plan-2  C28  0.020
 448  plan-2  N27  0.020
 448  plan-2  N39  0.020
 448  plan-2  N41  0.020
 448  plan-2  C40  0.020
 448  plan-2  C41  0.020
 448  plan-3  C15  0.020
 448  plan-3  C16  0.020
 448  plan-3  O22  0.020
 448  plan-3  N19  0.020
 448  plan-3  C25  0.020
 448  plan-3  C29  0.020

