# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:06:56 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]pyridin-6-ylphenyl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3ccc4ncnn4c3
#
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
 S14  S14  (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]pyridin-6-ylphenyl)butanamide  ligand  56  31  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S14
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
 S14  C1    C  CR56  0   0.550   6.7436  -0.5170   0.6436
 S14  C2    C  CR16  0  -0.396   6.0941  -1.6863   0.2100
 S14  C3    C  CR16  0  -0.176   4.7623  -1.6216  -0.0763
 S14  C4    C  CR6   0  -0.070   4.0268  -0.4101   0.0550
 S14  C5    C  CR16  0   0.023   4.6832   0.7120   0.4744
 S14  N6    N  N     0  -0.367   6.0044   0.6296   0.7577
 S14  N7    N  N     0  -0.283   6.7823   1.6367   1.1727
 S14  C8    C  CR15  0   0.016   7.9572   1.0496   1.2936
 S14  N9    N  N     0  -0.488   7.9981  -0.2534   0.9882
 S14  C14   C  CR6   0   0.071   2.5869  -0.3571  -0.2559
 S14  C15   C  CR16  0  -0.297   2.0626  -1.0786  -1.3275
 S14  C16   C  CR16  0  -0.306   0.7106  -1.0218  -1.6248
 S14  C17   C  CR6   0   0.194  -0.1586  -0.2441  -0.8685
 S14  C18   C  CR16  0  -0.284   0.3639   0.4738   0.2043
 S14  C19   C  CR16  0  -0.292   1.7139   0.4161   0.5091
 S14  C24   C  CH1   0  -0.491  -1.6340  -0.1994  -1.1865
 S14  C25   C  CH1   0  -0.192  -2.4420  -0.9770  -0.1412
 S14  C26   C  C     0   0.582  -3.9324  -0.8259  -0.4420
 S14  N27   N  NR5   0  -0.486  -4.7771  -0.7141   0.5917
 S14  C28   C  C     0   0.603  -2.1149   1.2466  -1.2428
 S14  N30   N  NH2   0  -0.774  -2.0351  -2.3705  -0.1671
 S14  O32   O  O     0  -0.516  -4.3372  -0.8791  -1.5999
 S14  O33   O  O     0  -0.499  -2.7248   1.7207  -0.2898
 S14  N34   N  NT    0  -0.452  -1.8279   1.9683  -2.3441
 S14  C35   C  CH3   0  -0.527  -2.1442   3.3833  -2.3680
 S14  C39   C  CH3   0  -0.523  -0.9791   1.5095  -3.4244
 S14  C43   C  CH2   0  -0.328  -4.4117  -0.6139   1.9948
 S14  C44   C  CR15  0   0.184  -5.7547  -0.7891   2.6917
 S14  C45   C  CH2   0  -0.546  -6.7386  -0.1393   1.7415
 S14  C46   C  CH2   0  -0.274  -6.2188  -0.5843   0.3805
 S14  F53   F  F     0  -0.368  -5.7473  -0.2011   3.9470
 S14  H2    H  HCR6  0   0.289   6.6539  -2.6059   0.1200
 S14  H3    H  HCR6  0   0.278   4.2467  -2.5177  -0.3943
 S14  H5    H  HCR6  0   0.317   4.2291   1.6858   0.5857
 S14  H8    H  HCR5  0   0.277   8.8235   1.6059   1.6197
 S14  H15   H  HCR6  0   0.259   2.7141  -1.6782  -1.9509
 S14  H16   H  HCR6  0   0.253   0.3309  -1.5855  -2.4681
 S14  H18   H  HCR6  0   0.253  -0.2869   1.0794   0.8233
 S14  H19   H  HCR6  0   0.257   2.0845   0.9635   1.3670
 S14  H24   H  HCH1  0   0.284  -1.8010  -0.6837  -2.1511
 S14  H25   H  HCH1  0   0.273  -2.2006  -0.5824   0.8460
 S14  H301  H  HNH2  0   0.358  -2.4832  -2.8875   0.5791
 S14  H302  H  HNH2  0   0.347  -2.3214  -2.8071  -1.0355
 S14  H351  H  HCH3  0   0.244  -2.4122   3.6736  -3.3828
 S14  H352  H  HCH3  0   0.257  -2.9802   3.6043  -1.7126
 S14  H353  H  HCH3  0   0.239  -1.2884   3.9879  -2.0563
 S14  H391  H  HCH3  0   0.254  -1.0602   0.4386  -3.5793
 S14  H392  H  HCH3  0   0.256  -1.2944   1.9910  -4.3485
 S14  H393  H  HCH3  0   0.243   0.0709   1.7555  -3.2515
 S14  H431  H  HCH2  0   0.265  -3.6955  -1.3797   2.2918
 S14  H432  H  HCH2  0   0.254  -3.9915   0.3686   2.2329
 S14  H44   H  HCR5  0   0.227  -5.9836  -1.8488   2.8267
 S14  H451  H  HCH2  0   0.256  -6.6709   0.9470   1.8378
 S14  H452  H  HCH2  0   0.270  -7.7713  -0.4382   1.9139
 S14  H461  H  HCH2  0   0.257  -6.4380   0.1392  -0.4036
 S14  H462  H  HCH2  0   0.246  -6.6492  -1.5426   0.0793

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
 S14  C1   C2    aromatic  1.406  0.020  1.406
 S14  C1   N6    aromatic  1.369  0.020  1.369
 S14  C1   N9    aromatic  1.327  0.020  1.327
 S14  C2   C3    aromatic  1.364  0.020  1.364
 S14  C2   H2    single    0.930  0.020  1.080
 S14  C3   C4    aromatic  1.423  0.020  1.423
 S14  C3   H3    single    0.930  0.020  1.080
 S14  C4   C5    aromatic  1.366  0.020  1.366
 S14  C4   C14   single    1.474  0.020  1.474
 S14  C5   N6    aromatic  1.354  0.020  1.354
 S14  C5   H5    single    0.930  0.020  1.080
 S14  N6   N7    aromatic  1.339  0.020  1.339
 S14  N7   C8    aromatic  1.319  0.020  1.319
 S14  C8   N9    aromatic  1.339  0.020  1.339
 S14  C8   H8    single    0.930  0.020  1.080
 S14  C14  C15   aromatic  1.394  0.020  1.394
 S14  C14  C19   aromatic  1.395  0.020  1.395
 S14  C15  C16   aromatic  1.385  0.020  1.385
 S14  C15  H15   single    0.930  0.020  1.080
 S14  C16  C17   aromatic  1.390  0.020  1.390
 S14  C16  H16   single    0.930  0.020  1.080
 S14  C17  C18   aromatic  1.393  0.020  1.393
 S14  C17  C24   single    1.510  0.020  1.510
 S14  C18  C19   aromatic  1.385  0.020  1.385
 S14  C18  H18   single    0.930  0.020  1.080
 S14  C19  H19   single    0.930  0.020  1.080
 S14  C24  C25   single    1.533  0.020  1.533
 S14  C24  C28   single    1.525  0.020  1.525
 S14  C24  H24   single    0.970  0.020  1.090
 S14  C25  C26   single    1.528  0.020  1.528
 S14  C25  N30   single    1.452  0.020  1.452
 S14  C25  H25   single    0.970  0.020  1.090
 S14  C26  N27   single    1.340  0.020  1.340
 S14  C26  O32   double    1.228  0.020  1.228
 S14  N27  C43   single    1.453  0.020  1.453
 S14  N27  C46   single    1.463  0.020  1.463
 S14  C28  O33   double    1.227  0.020  1.227
 S14  C28  N34   single    1.348  0.020  1.348
 S14  N30  H301  single    0.890  0.020  1.040
 S14  N30  H302  single    0.890  0.020  1.040
 S14  N34  C35   single    1.450  0.020  1.450
 S14  N34  C39   single    1.448  0.020  1.448
 S14  C35  H351  single    0.970  0.020  1.090
 S14  C35  H352  single    0.970  0.020  1.090
 S14  C35  H353  single    0.970  0.020  1.090
 S14  C39  H391  single    0.970  0.020  1.090
 S14  C39  H392  single    0.970  0.020  1.090
 S14  C39  H393  single    0.970  0.020  1.090
 S14  C43  C44   single    1.523  0.020  1.523
 S14  C43  H431  single    0.970  0.020  1.090
 S14  C43  H432  single    0.970  0.020  1.090
 S14  C44  C45   single    1.514  0.020  1.514
 S14  C44  F53   single    1.386  0.020  1.386
 S14  C44  H44   single    0.970  0.020  1.090
 S14  C45  C46   single    1.523  0.020  1.523
 S14  C45  H451  single    0.970  0.020  1.090
 S14  C45  H452  single    0.970  0.020  1.090
 S14  C46  H461  single    0.970  0.020  1.090
 S14  C46  H462  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
 S14  N9    C1   N6    108.81  3.000
 S14  N9    C1   C2    132.98  3.000
 S14  N6    C1   C2    118.21  3.000
 S14  H2    C2   C3    121.93  3.000
 S14  H2    C2   C1    119.62  3.000
 S14  C3    C2   C1    118.45  3.000
 S14  H3    C3   C4    119.07  3.000
 S14  H3    C3   C2    119.21  3.000
 S14  C4    C3   C2    121.71  3.000
 S14  C14   C4   C5    120.30  3.000
 S14  C14   C4   C3    121.06  3.000
 S14  C5    C4   C3    118.64  3.000
 S14  H5    C5   N6    116.33  3.000
 S14  H5    C5   C4    124.77  3.000
 S14  N6    C5   C4    118.89  3.000
 S14  N7    N6   C5    125.89  3.000
 S14  N7    N6   C1    110.01  3.000
 S14  C5    N6   C1    124.10  3.000
 S14  C8    N7   N6    102.19  3.000
 S14  H8    C8   N9    123.07  3.000
 S14  H8    C8   N7    120.86  3.000
 S14  N9    C8   N7    116.07  3.000
 S14  C8    N9   C1    102.92  3.000
 S14  C19   C14  C15   118.24  3.000
 S14  C19   C14  C4    121.04  3.000
 S14  C15   C14  C4    120.72  3.000
 S14  H15   C15  C16   119.10  3.000
 S14  H15   C15  C14   120.18  3.000
 S14  C16   C15  C14   120.71  3.000
 S14  H16   C16  C17   119.71  3.000
 S14  H16   C16  C15   119.19  3.000
 S14  C17   C16  C15   121.10  3.000
 S14  C24   C17  C18   120.90  3.000
 S14  C24   C17  C16   120.87  3.000
 S14  C18   C17  C16   118.22  3.000
 S14  H18   C18  C19   118.89  3.000
 S14  H18   C18  C17   120.20  3.000
 S14  C19   C18  C17   120.91  3.000
 S14  H19   C19  C18   119.12  3.000
 S14  H19   C19  C14   120.03  3.000
 S14  C18   C19  C14   120.83  3.000
 S14  H24   C24  C28   109.85  3.000
 S14  H24   C24  C25   107.26  3.000
 S14  C28   C24  C25   109.87  3.000
 S14  H24   C24  C17   108.80  3.000
 S14  C28   C24  C17   110.12  3.000
 S14  C25   C24  C17   110.88  3.000
 S14  H25   C25  N30   107.55  3.000
 S14  H25   C25  C26   111.01  3.000
 S14  N30   C25  C26   111.39  3.000
 S14  H25   C25  C24   108.49  3.000
 S14  N30   C25  C24   109.08  3.000
 S14  C26   C25  C24   109.25  3.000
 S14  O32   C26  N27   121.57  3.000
 S14  O32   C26  C25   120.20  3.000
 S14  N27   C26  C25   118.12  3.000
 S14  C46   N27  C43   112.39  3.000
 S14  C46   N27  C26   121.16  3.000
 S14  C43   N27  C26   126.32  3.000
 S14  N34   C28  O33   122.26  3.000
 S14  N34   C28  C24   118.09  3.000
 S14  O33   C28  C24   119.64  3.000
 S14  H302  N30  H301  106.66  3.000
 S14  H302  N30  C25   110.47  3.000
 S14  H301  N30  C25   110.66  3.000
 S14  C39   N34  C35   115.12  3.000
 S14  C39   N34  C28   124.38  3.000
 S14  C35   N34  C28   119.32  3.000
 S14  H353  C35  H352  108.56  3.000
 S14  H353  C35  H351  108.12  3.000
 S14  H352  C35  H351  108.60  3.000
 S14  H353  C35  N34   111.36  3.000
 S14  H352  C35  N34   110.90  3.000
 S14  H351  C35  N34   109.22  3.000
 S14  H393  C39  H392  108.25  3.000
 S14  H393  C39  H391  108.46  3.000
 S14  H392  C39  H391  107.08  3.000
 S14  H393  C39  N34   111.96  3.000
 S14  H392  C39  N34   108.86  3.000
 S14  H391  C39  N34   112.05  3.000
 S14  H432  C43  H431  108.60  3.000
 S14  H432  C43  C44   110.01  3.000
 S14  H431  C43  C44   111.96  3.000
 S14  H432  C43  N27   111.61  3.000
 S14  H431  C43  N27   112.32  3.000
 S14  C44   C43  N27   102.25  3.000
 S14  H44   C44  F53   107.50  3.000
 S14  H44   C44  C45   110.95  3.000
 S14  F53   C44  C45   112.94  3.000
 S14  H44   C44  C43   110.66  3.000
 S14  F53   C44  C43   111.15  3.000
 S14  C45   C44  C43   103.68  3.000
 S14  H452  C45  H451  108.52  3.000
 S14  H452  C45  C46   112.64  3.000
 S14  H451  C45  C46   110.37  3.000
 S14  H452  C45  C44   113.52  3.000
 S14  H451  C45  C44   109.33  3.000
 S14  C46   C45  C44   102.33  3.000
 S14  H462  C46  H461  107.74  3.000
 S14  H462  C46  C45   111.59  3.000
 S14  H461  C46  C45   112.36  3.000
 S14  H462  C46  N27   110.49  3.000
 S14  H461  C46  N27   111.18  3.000
 S14  C45   C46  N27   103.49  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
 S14  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 S14  CONST_02  C4    C5   N6   C1      0.00   0.0  0
 S14  CONST_03  C8    N7   N6   C1      0.00   0.0  0
 S14  CONST_04  N7    C8   N9   C1      0.00   0.0  0
 S14  CONST_05  C5    N6   C1   C2      0.00   0.0  0
 S14  CONST_06  N7    N6   C1   C2    180.00   0.0  0
 S14  CONST_07  C8    N9   C1   C2    180.00   0.0  0
 S14  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 S14  CONST_09  C14   C4   C3   C2    180.00   0.0  0
 S14  CONST_10  N6    C1   C2   C3      0.00   0.0  0
 S14  CONST_11  N9    C1   C2   C3    180.00   0.0  0
 S14  CONST_12  N6    C5   C4   C3      0.00   0.0  0
 S14  CONST_15  N7    N6   C5   C4    180.00   0.0  0
 S14  CONST_16  C16   C15  C14  C4    180.00   0.0  0
 S14  CONST_17  C18   C19  C14  C4    180.00   0.0  0
 S14  CONST_20  N9    C1   N6   C5    180.00   0.0  0
 S14  CONST_21  C8    N7   N6   C5    180.00   0.0  0
 S14  CONST_22  C8    N9   C1   N6      0.00   0.0  0
 S14  CONST_23  C14   C4   C5   N6    180.00   0.0  0
 S14  CONST_24  N9    C8   N7   N6      0.00   0.0  0
 S14  CONST_25  N9    C1   N6   N7      0.00   0.0  0
 S14  CONST_26  C17   C16  C15  C14     0.00   0.0  0
 S14  CONST_27  C17   C18  C19  C14     0.00   0.0  0
 S14  CONST_28  C18   C19  C14  C15     0.00   0.0  0
 S14  CONST_29  C18   C17  C16  C15     0.00   0.0  0
 S14  CONST_30  C19   C14  C15  C16     0.00   0.0  0
 S14  CONST_31  C19   C18  C17  C16     0.00   0.0  0
 S14  CONST_32  C24   C17  C16  C15   180.00   0.0  0
 S14  CONST_33  C24   C17  C18  C19   180.00   0.0  0
 S14  CONST_34  H3    C3   C2   C1    180.00   0.0  0
 S14  CONST_35  H5    C5   N6   C1    180.00   0.0  0
 S14  CONST_36  H8    C8   N9   C1    180.00   0.0  0
 S14  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 S14  CONST_38  H15   C15  C14  C4      0.00   0.0  0
 S14  CONST_39  H19   C19  C14  C4      0.00   0.0  0
 S14  CONST_40  H16   C16  C15  C14   180.00   0.0  0
 S14  CONST_41  H18   C18  C19  C14   180.00   0.0  0
 S14  CONST_42  C43   N27  C26  C25     0.00   0.0  0
 S14  CONST_43  C46   N27  C26  C25   180.00   0.0  0
 S14  CONST_44  C43   N27  C26  O32   180.00   0.0  0
 S14  CONST_45  C46   N27  C26  O32     0.00   0.0  0
 S14  CONST_46  C35   N34  C28  C24   180.00   0.0  0
 S14  CONST_47  C39   N34  C28  C24     0.00   0.0  0
 S14  CONST_48  C35   N34  C28  O33     0.00   0.0  0
 S14  CONST_49  C39   N34  C28  O33   180.00   0.0  0
 S14  Var_01    C44   C45  C46  N27   -30.46  30.0  1
 S14  Var_02    C45   C46  N27  C43     9.86  30.0  1
 S14  Var_03    C46   N27  C43  C44    14.81  30.0  1
 S14  Var_04    H351  C35  N34  C28  -147.03  30.0  3
 S14  Var_05    H391  C39  N34  C28    33.26  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
 S14  chir_01  C24  C17  C25  C28  negativ
 S14  chir_02  C25  N30  C24  C26  negativ
 S14  chir_03  C44  F53  C43  C45  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
 S14  plan-1  C4   0.020
 S14  plan-1  C14  0.020
 S14  plan-1  C15  0.020
 S14  plan-1  C16  0.020
 S14  plan-1  C17  0.020
 S14  plan-1  C18  0.020
 S14  plan-1  C19  0.020
 S14  plan-1  C24  0.020
 S14  plan-1  H15  0.020
 S14  plan-1  H16  0.020
 S14  plan-1  H18  0.020
 S14  plan-1  H19  0.020
 S14  plan-2  C1   0.020
 S14  plan-2  C2   0.020
 S14  plan-2  C3   0.020
 S14  plan-2  C4   0.020
 S14  plan-2  C5   0.020
 S14  plan-2  N6   0.020
 S14  plan-2  N7   0.020
 S14  plan-2  C8   0.020
 S14  plan-2  N9   0.020
 S14  plan-2  C14  0.020
 S14  plan-2  H2   0.020
 S14  plan-2  H3   0.020
 S14  plan-2  H5   0.020
 S14  plan-2  H8   0.020
 S14  plan-3  C24  0.020
 S14  plan-3  C28  0.020
 S14  plan-3  O33  0.020
 S14  plan-3  N34  0.020
 S14  plan-3  C35  0.020
 S14  plan-3  C39  0.020
 S14  plan-4  C25  0.020
 S14  plan-4  C26  0.020
 S14  plan-4  N27  0.020
 S14  plan-4  O32  0.020
 S14  plan-4  C43  0.020
 S14  plan-4  C46  0.020

