# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 05:16:46 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)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
 715  715  (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine  ligand  43  28  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_715
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
 715  C1    C  CR16  0  -0.557   1.6436  -0.1612   6.1439
 715  C2    C  CR6   0   0.524   1.3954  -0.5745   4.8478
 715  C3    C  CR6   0  -0.039   0.1188  -0.7359   4.3340
 715  C4    C  CR16  0  -0.445  -0.9438  -0.4536   5.1893
 715  C5    C  CR6   0   0.403  -0.7241  -0.0342   6.4837
 715  C6    C  CR6   0   0.397   0.5663   0.1110   6.9598
 715  F9    F  F     0  -0.308  -1.7551   0.2311   7.2947
 715  F10   F  F     0  -0.306   2.4546  -0.8447   4.0720
 715  C11   C  CH2   0  -0.516  -0.1399  -1.1556   2.9180
 715  C12   C  CH1   0  -0.073  -0.3380   0.0463   1.9839
 715  C15   C  CH2   0  -0.633  -0.7251  -0.4779   0.5971
 715  C16   C  C     0   0.602  -1.1499   0.6065  -0.3708
 715  N19   N  NT    0  -0.485  -1.4716   0.2152  -1.6316
 715  N20   N  NH2   0  -0.783   0.8396   0.8911   2.0195
 715  O22   O  O     0  -0.485  -1.2180   1.7798  -0.0384
 715  C25   C  CH2   0  -0.357  -1.8644   1.1718  -2.6464
 715  C26   C  CH2   0  -0.289  -0.7897   1.2685  -3.7160
 715  N27   N  NR5   0  -0.503  -0.4116  -0.0850  -4.1097
 715  C28   C  CR5   0   0.449  -0.6667  -1.1956  -3.3867
 715  C29   C  CH2   0  -0.378  -1.4489  -1.1465  -2.1176
 715  C39   C  CR5   0   0.171   0.2956  -0.5390  -5.1704
 715  N40   N  N     0  -0.302   0.4465  -1.8274  -5.1022
 715  N41   N  N     0  -0.332  -0.1612  -2.2459  -3.9731
 715  C42   C  CT    0   1.078   0.8204   0.3203  -6.2667
 715  F43   F  F     0  -0.289   1.5528  -0.3925  -7.1106
 715  F44   F  F     0  -0.307  -0.1720   0.8926  -6.9572
 715  F45   F  F     0  -0.307   1.5797   1.3102  -5.7847
 715  F46   F  F     0  -0.303   0.7631   0.5127   8.2181
 715  H1    H  HCR6  0   0.310   2.6558  -0.0531   6.5115
 715  H4    H  HCR6  0   0.292  -1.9626  -0.5654   4.8381
 715  H111  H  HCH2  0   0.261  -1.0382  -1.7757   2.8914
 715  H112  H  HCH2  0   0.254   0.6735  -1.7803   2.5415
 715  H12   H  HCH1  0   0.241  -1.1738   0.6312   2.3786
 715  H151  H  HCH2  0   0.276   0.1200  -1.0340   0.1779
 715  H152  H  HCH2  0   0.281  -1.5437  -1.1993   0.6933
 715  H201  H  HNH2  0   0.334   1.6278   0.4017   1.6120
 715  H202  H  HNH2  0   0.351   0.6841   1.7106   1.4478
 715  H251  H  HCH2  0   0.282  -2.8108   0.8516  -3.0905
 715  H252  H  HCH2  0   0.299  -2.0180   2.1517  -2.2054
 715  H261  H  HCH2  0   0.289  -1.1720   1.8094  -4.5795
 715  H262  H  HCH2  0   0.290   0.0907   1.7870  -3.3366
 715  H291  H  HCH2  0   0.315  -1.0057  -1.8310  -1.4002
 715  H292  H  HCH2  0   0.299  -2.4694  -1.4959  -2.3084

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
 715  C1   C2    aromatic  1.383  0.020  1.383
 715  C1   C6    aromatic  1.379  0.020  1.379
 715  C1   H1    single    0.930  0.020  1.080
 715  C2   C3    aromatic  1.386  0.020  1.386
 715  C2   F10   single    1.340  0.020  1.340
 715  C3   C4    aromatic  1.393  0.020  1.393
 715  C3   C11   single    1.499  0.020  1.499
 715  C4   C5    aromatic  1.378  0.020  1.378
 715  C4   H4    single    0.930  0.020  1.080
 715  C5   C6    aromatic  1.383  0.020  1.383
 715  C5   F9    single    1.338  0.020  1.338
 715  C6   F46   single    1.335  0.020  1.335
 715  C11  C12   single    1.535  0.020  1.535
 715  C11  H111  single    0.970  0.020  1.090
 715  C11  H112  single    0.970  0.020  1.090
 715  C12  C15   single    1.532  0.020  1.532
 715  C12  N20   single    1.450  0.020  1.450
 715  C12  H12   single    0.970  0.020  1.090
 715  C15  C16   single    1.514  0.020  1.514
 715  C15  H151  single    0.970  0.020  1.090
 715  C15  H152  single    0.970  0.020  1.090
 715  C16  N19   single    1.359  0.020  1.359
 715  C16  O22   double    1.221  0.020  1.221
 715  N19  C25   single    1.449  0.020  1.449
 715  N19  C29   single    1.446  0.020  1.446
 715  N20  H201  single    0.890  0.020  1.040
 715  N20  H202  single    0.890  0.020  1.040
 715  C25  C26   single    1.519  0.020  1.519
 715  C25  H251  single    0.970  0.020  1.090
 715  C25  H252  single    0.970  0.020  1.090
 715  C26  N27   single    1.459  0.020  1.459
 715  C26  H261  single    0.970  0.020  1.090
 715  C26  H262  single    0.970  0.020  1.090
 715  N27  C28   aromatic  1.350  0.020  1.350
 715  N27  C39   aromatic  1.353  0.020  1.353
 715  C28  C29   single    1.492  0.020  1.492
 715  C28  N41   aromatic  1.305  0.020  1.305
 715  C29  H291  single    0.970  0.020  1.090
 715  C29  H292  single    0.970  0.020  1.090
 715  C39  N40   aromatic  1.299  0.020  1.299
 715  C39  C42   single    1.489  0.020  1.489
 715  N40  N41   aromatic  1.349  0.020  1.349
 715  C42  F43   single    1.325  0.020  1.325
 715  C42  F44   single    1.338  0.020  1.338
 715  C42  F45   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
 715  H1    C1   C6    120.68  3.000
 715  H1    C1   C2    121.07  3.000
 715  C6    C1   C2    118.26  3.000
 715  F10   C2   C3    119.34  3.000
 715  F10   C2   C1    117.44  3.000
 715  C3    C2   C1    123.21  3.000
 715  C11   C3   C4    120.33  3.000
 715  C11   C3   C2    122.80  3.000
 715  C4    C3   C2    116.84  3.000
 715  H4    C4   C5    119.06  3.000
 715  H4    C4   C3    119.83  3.000
 715  C5    C4   C3    121.11  3.000
 715  F9    C5   C6    119.30  3.000
 715  F9    C5   C4    120.44  3.000
 715  C6    C5   C4    120.26  3.000
 715  F46   C6   C5    119.57  3.000
 715  F46   C6   C1    120.12  3.000
 715  C5    C6   C1    120.31  3.000
 715  H112  C11  H111  106.23  3.000
 715  H112  C11  C12   109.52  3.000
 715  H111  C11  C12   108.89  3.000
 715  H112  C11  C3    110.93  3.000
 715  H111  C11  C3    108.90  3.000
 715  C12   C11  C3    112.19  3.000
 715  H12   C12  N20   107.47  3.000
 715  H12   C12  C15   108.45  3.000
 715  N20   C12  C15   115.27  3.000
 715  H12   C12  C11   107.32  3.000
 715  N20   C12  C11   109.66  3.000
 715  C15   C12  C11   108.39  3.000
 715  H152  C15  H151  106.02  3.000
 715  H152  C15  C16   108.55  3.000
 715  H151  C15  C16   109.60  3.000
 715  H152  C15  C12   109.55  3.000
 715  H151  C15  C12   108.98  3.000
 715  C16   C15  C12   113.85  3.000
 715  O22   C16  N19   121.06  3.000
 715  O22   C16  C15   121.98  3.000
 715  N19   C16  C15   116.96  3.000
 715  C29   N19  C25   112.99  3.000
 715  C29   N19  C16   125.41  3.000
 715  C25   N19  C16   121.60  3.000
 715  H202  N20  H201  106.47  3.000
 715  H202  N20  C12   109.48  3.000
 715  H201  N20  C12   109.91  3.000
 715  H252  C25  H251  107.88  3.000
 715  H252  C25  C26   109.18  3.000
 715  H251  C25  C26   110.18  3.000
 715  H252  C25  N19   110.48  3.000
 715  H251  C25  N19   109.01  3.000
 715  C26   C25  N19   110.08  3.000
 715  H262  C26  H261  108.88  3.000
 715  H262  C26  N27   109.02  3.000
 715  H261  C26  N27   109.75  3.000
 715  H262  C26  C25   110.89  3.000
 715  H261  C26  C25   109.98  3.000
 715  N27   C26  C25   108.31  3.000
 715  C39   N27  C28   104.04  3.000
 715  C39   N27  C26   131.15  3.000
 715  C28   N27  C26   124.73  3.000
 715  N41   C28  C29   127.74  3.000
 715  N41   C28  N27   110.39  3.000
 715  C29   C28  N27   121.86  3.000
 715  H292  C29  H291  107.11  3.000
 715  H292  C29  C28   109.26  3.000
 715  H291  C29  C28   109.10  3.000
 715  H292  C29  N19   110.14  3.000
 715  H291  C29  N19   112.20  3.000
 715  C28   C29  N19   108.98  3.000
 715  C42   C39  N40   124.77  3.000
 715  C42   C39  N27   124.60  3.000
 715  N40   C39  N27   110.63  3.000
 715  N41   N40  C39   107.41  3.000
 715  N40   N41  C28   107.52  3.000
 715  F45   C42  F44   106.90  3.000
 715  F45   C42  F43   108.29  3.000
 715  F44   C42  F43   108.14  3.000
 715  F45   C42  C39   111.22  3.000
 715  F44   C42  C39   111.45  3.000
 715  F43   C42  C39   110.69  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
 715  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 715  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 715  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 715  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 715  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 715  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 715  CONST_07  N40  N41  C28  N27    0.00   0.0  0
 715  CONST_08  N41  N40  C39  N27    0.00   0.0  0
 715  CONST_09  N40  C39  N27  C28    0.00   0.0  0
 715  CONST_10  C39  N40  N41  C28    0.00   0.0  0
 715  CONST_11  N41  C28  N27  C39    0.00   0.0  0
 715  CONST_12  C11  C3   C2   C1   180.00   0.0  0
 715  CONST_13  F9   C5   C6   C1   180.00   0.0  0
 715  CONST_14  F46  C6   C1   C2   180.00   0.0  0
 715  CONST_15  F9   C5   C4   C3   180.00   0.0  0
 715  CONST_16  F10  C2   C3   C4   180.00   0.0  0
 715  CONST_17  F46  C6   C5   C4   180.00   0.0  0
 715  CONST_18  C11  C3   C4   C5   180.00   0.0  0
 715  CONST_19  F10  C2   C1   C6   180.00   0.0  0
 715  CONST_20  C42  C39  N27  C26    0.00   0.0  0
 715  CONST_21  C42  C39  N27  C28  180.00   0.0  0
 715  CONST_22  C42  C39  N40  N41  180.00   0.0  0
 715  CONST_23  H4   C4   C3   C2   180.00   0.0  0
 715  CONST_24  H1   C1   C2   C3   180.00   0.0  0
 715  CONST_25  C25  N19  C16  C15  180.00   0.0  0
 715  CONST_26  C29  N19  C16  C15    0.00   0.0  0
 715  CONST_27  C25  N19  C16  O22    0.00   0.0  0
 715  CONST_28  C29  N19  C16  O22  180.00   0.0  0
 715  Var_01    N27  C26  C25  N19   47.58  30.0  1
 715  Var_02    N27  C28  C29  N19  -18.07  30.0  1
 715  Var_03    C28  C29  N19  C25   50.05  30.0  1
 715  Var_04    C28  N27  C26  C25  -17.96  30.0  1
 715  Var_05    C29  N19  C25  C26  -68.15  30.0  1
 715  Var_06    C12  C11  C3   C2   -93.59  30.0  2
 715  Var_07    F43  C42  C39  N27  175.47  30.0  2
 715  Var_08    N19  C16  C15  C12  178.23  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
 715  chir_01  C12  C11  C15  N20  positiv

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
 715  plan-1  C1   0.020
 715  plan-1  C2   0.020
 715  plan-1  C3   0.020
 715  plan-1  C4   0.020
 715  plan-1  C5   0.020
 715  plan-1  C6   0.020
 715  plan-1  F9   0.020
 715  plan-1  F10  0.020
 715  plan-1  C11  0.020
 715  plan-1  F46  0.020
 715  plan-1  H1   0.020
 715  plan-1  H4   0.020
 715  plan-2  C26  0.020
 715  plan-2  N27  0.020
 715  plan-2  C28  0.020
 715  plan-2  C29  0.020
 715  plan-2  C39  0.020
 715  plan-2  N40  0.020
 715  plan-2  N41  0.020
 715  plan-2  C42  0.020
 715  plan-3  C15  0.020
 715  plan-3  C16  0.020
 715  plan-3  N19  0.020
 715  plan-3  O22  0.020
 715  plan-3  C25  0.020
 715  plan-3  C29  0.020

