# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 16:24:05 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-5-ylcyclohexyl)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)[C@H]2CC[C@@H](CC2)c3cccc4ncnn34
#
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
 524  524  (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-5-ylcyclohexyl)butanamide  ligand  62  31  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_524
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
 524  C2    C  CR16  0  -0.420   7.1326  -0.1742   1.1745
 524  C4    C  CR16  0  -0.452   5.1177   1.0789   1.6212
 524  C5    C  CR6   0   0.483   4.3879   0.3553   0.7201
 524  C1    C  CR56  0   0.530   6.3910  -0.9216   0.2452
 524  C3    C  CR16  0  -0.124   6.4861   0.8184   1.8526
 524  N6    N  N     0  -0.429   5.0611  -0.6311   0.0561
 524  N7    N  N     0  -0.274   4.5491  -1.4613  -0.8652
 524  C8    C  CR15  0   0.021   5.5853  -2.2079  -1.1860
 524  N9    N  N     0  -0.491   6.7286  -1.9303  -0.5495
 524  C14   C  CH1   0  -0.359  -1.2357   0.4748  -1.0201
 524  C15   C  CH1   0  -0.208  -2.1080  -0.7776  -0.8321
 524  C16   C  C     0   0.575  -3.5765  -0.3984  -1.0251
 524  N17   N  NT    0  -0.482  -4.4800  -0.8925  -0.1672
 524  C18   C  C     0   0.584  -1.8041   1.5750  -0.1354
 524  N19   N  NH2   0  -0.778  -1.7083  -1.8082  -1.7765
 524  O20   O  O     0  -0.512  -3.9111   0.3016  -1.9767
 524  O21   O  O     0  -0.509  -2.1480   1.2863   1.0092
 524  N22   N  NT    0  -0.446  -1.9430   2.8327  -0.6024
 524  C23   C  CH3   0  -0.524  -2.4838   3.8479   0.2818
 524  C27   C  CH3   0  -0.527  -1.5359   3.3301  -1.8978
 524  C31   C  CH2   0  -0.327  -4.2019  -1.7222   0.9941
 524  C32   C  CH1   0   0.182  -5.5959  -2.1678   1.4193
 524  C33   C  CH2   0  -0.544  -6.4790  -0.9938   1.0505
 524  C34   C  CH2   0  -0.275  -5.8988  -0.5597  -0.2884
 524  F41   F  F     0  -0.369  -5.6341  -2.4654   2.7729
 524  C43   C  CH1   0  -0.335   2.9320   0.6002   0.4656
 524  C44   C  CH2   0  -0.415   2.6251   1.0433  -0.9696
 524  C45   C  CH2   0  -0.436   1.1442   1.3707  -1.1283
 524  C46   C  CH1   0  -0.202   0.2535   0.1936  -0.7278
 524  C47   C  CH2   0  -0.444   0.5693  -0.2221   0.7089
 524  C48   C  CH2   0  -0.416   2.0427  -0.5817   0.8700
 524  H191  H  HNH2  0   0.357  -2.1687  -2.6837  -1.5616
 524  H192  H  HNH2  0   0.346  -1.9947  -1.5531  -2.7145
 524  H15   H  HCH1  0   0.268  -1.9396  -1.1696   0.1686
 524  H341  H  HCH2  0   0.257  -6.0370   0.5040  -0.4772
 524  H342  H  HCH2  0   0.245  -6.3502  -1.1068  -1.1200
 524  H331  H  HCH2  0   0.269  -7.5359  -1.2486   0.9867
 524  H332  H  HCH2  0   0.256  -6.3561  -0.2012   1.7922
 524  H32   H  HCH1  0   0.227  -5.8950  -3.0679   0.8769
 524  H311  H  HCH2  0   0.263  -3.5612  -2.5693   0.7494
 524  H312  H  HCH2  0   0.255  -3.7289  -1.1460   1.7948
 524  H14   H  HCH1  0   0.255  -1.3062   0.7409  -2.0758
 524  H231  H  HCH3  0   0.238  -1.6948   4.3592   0.8386
 524  H232  H  HCH3  0   0.240  -3.0119   4.5919  -0.3128
 524  H233  H  HCH3  0   0.252  -3.1818   3.4140   0.9908
 524  H271  H  HCH3  0   0.254  -1.1754   2.5433  -2.5484
 524  H272  H  HCH3  0   0.250  -2.3811   3.8107  -2.3925
 524  H273  H  HCH3  0   0.240  -0.7397   4.0698  -1.7929
 524  H46   H  HCH1  0   0.232   0.5129  -0.6509  -1.3758
 524  H451  H  HCH2  0   0.218   0.8957   2.2507  -0.5227
 524  H452  H  HCH2  0   0.233   0.9547   1.6468  -2.1689
 524  H441  H  HCH2  0   0.238   3.2276   1.9184  -1.2260
 524  H442  H  HCH2  0   0.235   2.8977   0.2505  -1.6690
 524  H43   H  HCH1  0   0.257   2.6710   1.4369   1.1230
 524  H8    H  HCR5  0   0.275   5.4948  -2.9923  -1.9228
 524  H2    H  HCR6  0   0.282   8.1774  -0.4014   1.3288
 524  H3    H  HCR6  0   0.278   7.0213   1.4155   2.5781
 524  H4    H  HCR6  0   0.279   4.6218   1.8689   2.1675
 524  H481  H  HCH2  0   0.233   2.2867  -1.4546   0.2603
 524  H482  H  HCH2  0   0.237   2.2424  -0.8525   1.9098
 524  H471  H  HCH2  0   0.219   0.3237   0.5887   1.4004
 524  H472  H  HCH2  0   0.235  -0.0340  -1.0809   1.0117

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
 524  C2   C1    aromatic  1.404  0.020  1.404
 524  C2   H2    single    0.930  0.020  1.080
 524  C2   C3    aromatic  1.365  0.020  1.365
 524  C4   C3    aromatic  1.412  0.020  1.412
 524  C4   C5    aromatic  1.367  0.020  1.367
 524  C4   H4    single    0.930  0.020  1.080
 524  C5   C43   single    1.498  0.020  1.498
 524  C5   N6    aromatic  1.366  0.020  1.366
 524  C1   N9    aromatic  1.328  0.020  1.328
 524  C1   N6    aromatic  1.374  0.020  1.374
 524  C3   H3    single    0.930  0.020  1.080
 524  N6   N7    aromatic  1.342  0.020  1.342
 524  N7   C8    aromatic  1.317  0.020  1.317
 524  C8   H8    single    0.930  0.020  1.080
 524  C8   N9    aromatic  1.338  0.020  1.338
 524  C14  C15   single    1.538  0.020  1.538
 524  C14  H14   single    0.970  0.020  1.090
 524  C14  C18   single    1.522  0.020  1.522
 524  C14  C46   single    1.543  0.020  1.543
 524  C15  N19   single    1.454  0.020  1.454
 524  C15  H15   single    0.970  0.020  1.090
 524  C15  C16   single    1.529  0.020  1.529
 524  C16  O20   double    1.228  0.020  1.228
 524  C16  N17   single    1.340  0.020  1.340
 524  N17  C34   single    1.462  0.020  1.462
 524  N17  C31   single    1.454  0.020  1.454
 524  C18  O21   double    1.230  0.020  1.230
 524  C18  N22   single    1.349  0.020  1.349
 524  N19  H191  single    0.890  0.020  1.040
 524  N19  H192  single    0.890  0.020  1.040
 524  N22  C23   single    1.451  0.020  1.451
 524  N22  C27   single    1.446  0.020  1.446
 524  C23  H231  single    0.970  0.020  1.090
 524  C23  H232  single    0.970  0.020  1.090
 524  C23  H233  single    0.970  0.020  1.090
 524  C27  H271  single    0.970  0.020  1.090
 524  C27  H272  single    0.970  0.020  1.090
 524  C27  H273  single    0.970  0.020  1.090
 524  C31  C32   single    1.524  0.020  1.524
 524  C31  H311  single    0.970  0.020  1.090
 524  C31  H312  single    0.970  0.020  1.090
 524  C32  C33   single    1.515  0.020  1.515
 524  C32  H32   single    0.970  0.020  1.090
 524  C32  F41   single    1.387  0.020  1.387
 524  C33  C34   single    1.522  0.020  1.522
 524  C33  H331  single    0.970  0.020  1.090
 524  C33  H332  single    0.970  0.020  1.090
 524  C34  H341  single    0.970  0.020  1.090
 524  C34  H342  single    0.970  0.020  1.090
 524  C43  C44   single    1.533  0.020  1.533
 524  C43  H43   single    0.970  0.020  1.090
 524  C43  C48   single    1.533  0.020  1.533
 524  C44  C45   single    1.525  0.020  1.525
 524  C44  H441  single    0.970  0.020  1.090
 524  C44  H442  single    0.970  0.020  1.090
 524  C45  C46   single    1.530  0.020  1.530
 524  C45  H451  single    0.970  0.020  1.090
 524  C45  H452  single    0.970  0.020  1.090
 524  C46  H46   single    0.970  0.020  1.090
 524  C46  C47   single    1.529  0.020  1.529
 524  C47  C48   single    1.525  0.020  1.525
 524  C47  H471  single    0.970  0.020  1.090
 524  C47  H472  single    0.970  0.020  1.090
 524  C48  H481  single    0.970  0.020  1.090
 524  C48  H482  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
 524  H2    C2   C3    122.69  3.000
 524  C3    C2   C1    117.75  3.000
 524  H2    C2   C1    119.56  3.000
 524  H4    C4   C3    119.77  3.000
 524  H4    C4   C5    118.37  3.000
 524  C3    C4   C5    121.86  3.000
 524  C43   C5   N6    120.95  3.000
 524  N6    C5   C4    116.07  3.000
 524  C43   C5   C4    122.98  3.000
 524  N9    C1   N6    108.91  3.000
 524  N6    C1   C2    119.32  3.000
 524  N9    C1   C2    131.77  3.000
 524  H3    C3   C4    119.19  3.000
 524  H3    C3   C2    120.03  3.000
 524  C4    C3   C2    120.78  3.000
 524  N7    N6   C1    109.45  3.000
 524  N7    N6   C5    126.33  3.000
 524  C1    N6   C5    124.22  3.000
 524  C8    N7   N6    102.58  3.000
 524  H8    C8   N9    123.16  3.000
 524  N9    C8   N7    116.04  3.000
 524  H8    C8   N7    120.81  3.000
 524  C8    N9   C1    103.01  3.000
 524  H14   C14  C46   106.86  3.000
 524  C46   C14  C18   112.45  3.000
 524  H14   C14  C18   111.23  3.000
 524  C46   C14  C15   112.07  3.000
 524  C18   C14  C15   107.81  3.000
 524  H14   C14  C15   106.28  3.000
 524  H15   C15  N19   107.43  3.000
 524  H15   C15  C16   110.74  3.000
 524  N19   C15  C16   110.97  3.000
 524  C16   C15  C14   109.11  3.000
 524  H15   C15  C14   108.55  3.000
 524  N19   C15  C14   109.99  3.000
 524  O20   C16  N17   121.51  3.000
 524  N17   C16  C15   118.38  3.000
 524  O20   C16  C15   120.06  3.000
 524  C34   N17  C31   112.43  3.000
 524  C31   N17  C16   126.34  3.000
 524  C34   N17  C16   121.14  3.000
 524  N22   C18  O21   120.83  3.000
 524  N22   C18  C14   120.75  3.000
 524  O21   C18  C14   118.41  3.000
 524  H192  N19  H191  106.60  3.000
 524  H192  N19  C15   110.19  3.000
 524  H191  N19  C15   110.49  3.000
 524  C27   N22  C23   114.22  3.000
 524  C27   N22  C18   127.01  3.000
 524  C23   N22  C18   118.67  3.000
 524  H233  C23  H232  108.54  3.000
 524  H233  C23  H231  108.58  3.000
 524  H232  C23  H231  107.99  3.000
 524  H233  C23  N22   110.98  3.000
 524  H232  C23  N22   109.03  3.000
 524  H231  C23  N22   111.64  3.000
 524  H273  C27  H272  108.07  3.000
 524  H273  C27  H271  107.89  3.000
 524  H272  C27  H271  107.79  3.000
 524  H273  C27  N22   110.63  3.000
 524  H272  C27  N22   109.85  3.000
 524  H271  C27  N22   112.45  3.000
 524  H312  C31  H311  108.63  3.000
 524  H312  C31  C32   110.20  3.000
 524  H311  C31  C32   111.91  3.000
 524  H312  C31  N17   111.51  3.000
 524  H311  C31  N17   112.12  3.000
 524  C32   C31  N17   102.40  3.000
 524  H32   C32  F41   107.47  3.000
 524  F41   C32  C33   112.83  3.000
 524  H32   C32  C33   110.98  3.000
 524  F41   C32  C31   111.12  3.000
 524  H32   C32  C31   110.66  3.000
 524  C33   C32  C31   103.82  3.000
 524  H332  C33  H331  108.58  3.000
 524  H332  C33  C34   110.32  3.000
 524  H331  C33  C34   112.65  3.000
 524  H332  C33  C32   109.36  3.000
 524  H331  C33  C32   113.51  3.000
 524  C34   C33  C32   102.29  3.000
 524  H342  C34  H341  107.73  3.000
 524  H342  C34  C33   111.65  3.000
 524  H341  C34  C33   112.50  3.000
 524  H342  C34  N17   110.48  3.000
 524  H341  C34  N17   111.09  3.000
 524  C33   C34  N17   103.41  3.000
 524  H43   C43  C48   106.99  3.000
 524  C48   C43  C44   110.71  3.000
 524  H43   C43  C44   107.06  3.000
 524  C48   C43  C5    113.13  3.000
 524  H43   C43  C5    104.74  3.000
 524  C44   C43  C5    113.63  3.000
 524  H442  C44  H441  107.07  3.000
 524  H442  C44  C45   109.37  3.000
 524  H441  C44  C45   109.82  3.000
 524  H442  C44  C43   109.86  3.000
 524  H441  C44  C43   109.92  3.000
 524  C45   C44  C43   110.72  3.000
 524  H452  C45  H451  106.48  3.000
 524  H452  C45  C46   110.04  3.000
 524  H451  C45  C46   109.94  3.000
 524  H452  C45  C44   108.76  3.000
 524  H451  C45  C44   109.56  3.000
 524  C46   C45  C44   111.91  3.000
 524  H46   C46  C47   107.30  3.000
 524  C47   C46  C45   109.57  3.000
 524  H46   C46  C45   107.49  3.000
 524  C47   C46  C14   115.27  3.000
 524  H46   C46  C14   104.89  3.000
 524  C45   C46  C14   111.84  3.000
 524  H472  C47  H471  106.48  3.000
 524  H472  C47  C48   108.59  3.000
 524  H471  C47  C48   108.96  3.000
 524  H472  C47  C46   111.11  3.000
 524  H471  C47  C46   110.26  3.000
 524  C48   C47  C46   111.29  3.000
 524  H482  C48  H481  106.99  3.000
 524  H482  C48  C47   109.60  3.000
 524  H481  C48  C47   110.20  3.000
 524  H482  C48  C43   109.63  3.000
 524  H481  C48  C43   109.82  3.000
 524  C47   C48  C43   110.53  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
 524  CONST_01  C8    N9   C1   C2   180.00   0.0  0
 524  CONST_02  C5    N6   C1   C2     0.00   0.0  0
 524  CONST_03  N7    N6   C1   C2   180.00   0.0  0
 524  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 524  CONST_05  C1    C2   C3   C4     0.00   0.0  0
 524  CONST_06  C1    N6   C5   C4     0.00   0.0  0
 524  CONST_07  N7    N6   C5   C4   180.00   0.0  0
 524  CONST_08  N9    C1   N6   C5   180.00   0.0  0
 524  CONST_09  C8    N7   N6   C5   180.00   0.0  0
 524  CONST_10  N7    C8   N9   C1     0.00   0.0  0
 524  CONST_11  C8    N7   N6   C1     0.00   0.0  0
 524  CONST_12  N9    C1   C2   C3   180.00   0.0  0
 524  CONST_13  N6    C1   C2   C3     0.00   0.0  0
 524  CONST_14  N6    C5   C4   C3     0.00   0.0  0
 524  CONST_15  C8    N9   C1   N6     0.00   0.0  0
 524  CONST_16  N9    C8   N7   N6     0.00   0.0  0
 524  CONST_17  N9    C1   N6   N7     0.00   0.0  0
 524  CONST_18  C43   C5   N6   C1   180.00   0.0  0
 524  CONST_19  C43   C5   C4   C3   180.00   0.0  0
 524  CONST_20  C43   C5   N6   N7     0.00   0.0  0
 524  CONST_21  H4    C4   C3   C2   180.00   0.0  0
 524  CONST_22  H2    C2   C3   C4   180.00   0.0  0
 524  CONST_23  H3    C3   C4   C5   180.00   0.0  0
 524  CONST_24  H8    C8   N9   C1   180.00   0.0  0
 524  CONST_25  C34   N17  C16  C15  180.00   0.0  0
 524  CONST_26  C31   N17  C16  C15    0.00   0.0  0
 524  CONST_27  C34   N17  C16  O20    0.00   0.0  0
 524  CONST_28  C31   N17  C16  O20  180.00   0.0  0
 524  CONST_29  C23   N22  C18  C14  180.00   0.0  0
 524  CONST_30  C27   N22  C18  C14    0.00   0.0  0
 524  CONST_31  C23   N22  C18  O21    0.00   0.0  0
 524  CONST_32  C27   N22  C18  O21  180.00   0.0  0
 524  Var_01    C32   C33  C34  N17  -31.34  30.0  1
 524  Var_02    C33   C34  N17  C31   11.61  30.0  1
 524  Var_03    C34   N17  C31  C32   12.97  30.0  1
 524  Var_04    C46   C45  C44  C43  -56.18  30.0  1
 524  Var_05    C46   C47  C48  C43   57.80  30.0  1
 524  Var_06    H231  C23  N22  C18   90.60  30.0  3
 524  Var_07    H271  C27  N22  C18    6.11  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
 524  chir_01  C14  C15  C18  C46  negativ
 524  chir_02  C15  N19  C14  C16  negativ
 524  chir_03  C32  F41  C31  C33  positiv
 524  chir_04  C43  C5   C44  C48  negativ
 524  chir_05  C46  C47  C45  C14  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
 524  plan-1  C15  0.020
 524  plan-1  C16  0.020
 524  plan-1  N17  0.020
 524  plan-1  O20  0.020
 524  plan-1  C31  0.020
 524  plan-1  C34  0.020
 524  plan-2  C2   0.020
 524  plan-2  C4   0.020
 524  plan-2  C5   0.020
 524  plan-2  C1   0.020
 524  plan-2  C3   0.020
 524  plan-2  N6   0.020
 524  plan-2  N7   0.020
 524  plan-2  C8   0.020
 524  plan-2  N9   0.020
 524  plan-2  C43  0.020
 524  plan-2  H8   0.020
 524  plan-2  H2   0.020
 524  plan-2  H3   0.020
 524  plan-2  H4   0.020
 524  plan-3  C14  0.020
 524  plan-3  C18  0.020
 524  plan-3  O21  0.020
 524  plan-3  N22  0.020
 524  plan-3  C23  0.020
 524  plan-3  C27  0.020

