# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 17:15:29 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: [(2R)-2-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}pyrrolidin-1-yl](6-fluoropyridin-3-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cn1)C(=O)N2CCC[C@@H]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3
#
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
 LGX  LGX  '[(2R)-2-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}pyrrolidin-1-yl](6-fluoropyridin-3-yl)methanone'  ligand  53  32  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LGX
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
 LGX  N1    N  N     0  -0.360   2.7010  -1.2605  -0.9490
 LGX  C2    C  CR56  0   0.334   1.8102  -2.0702  -0.2757
 LGX  C3    C  CR15  0  -0.422   2.5221  -3.1379   0.2420
 LGX  C4    C  CR15  0  -0.330   3.8597  -2.9493  -0.1370
 LGX  C5    C  CR15  0  -0.048   3.9423  -1.7796  -0.8705
 LGX  N6    N  N     0  -0.285   2.3751  -0.1074  -1.5623
 LGX  C7    C  CR6   0   0.371   1.1184   0.1944  -1.4866
 LGX  N8    N  N     0  -0.478   0.1348  -0.5009  -0.8806
 LGX  C9    C  CR6   0   0.497   0.4608  -1.6168  -0.2739
 LGX  N10   N  NH1   0  -0.755  -0.4652  -2.3509   0.3632
 LGX  C11   C  CR5   0   0.455  -1.8140  -2.0587   0.5187
 LGX  C12   C  CR15  0  -0.545  -2.5385  -0.8837   0.2403
 LGX  C13   C  CR5   0   0.496  -3.8272  -1.1813   0.6367
 LGX  N14   N  NR15  0  -0.521  -3.7930  -2.4421   1.0999
 LGX  N15   N  N     0  -0.321  -2.5803  -2.9976   1.0369
 LGX  C16   C  CH1   0  -0.372  -5.0285  -0.3389   0.5940
 LGX  C17   C  CH2   0  -0.477  -6.0783  -0.4216   1.6704
 LGX  C18   C  CH2   0  -0.476  -6.3849  -0.9212   0.2988
 LGX  C19   C  CR15  0  -0.107   0.7004   1.4657  -2.1746
 LGX  N20   N  NR5   0  -0.480  -0.2065   2.2812  -1.3619
 LGX  C21   C  CH2   0  -0.262  -1.4094   2.6695  -2.0928
 LGX  C22   C  CH2   0  -0.490  -1.0328   2.4062  -3.5414
 LGX  C23   C  CH2   0  -0.465  -0.1280   1.1867  -3.4361
 LGX  C24   C  C     0   0.537  -0.1483   2.4406  -0.0295
 LGX  O25   O  O     0  -0.482  -1.0861   2.8744   0.6252
 LGX  C26   C  CR6   0  -0.192   1.1334   2.0834   0.6467
 LGX  C27   C  CR16  0  -0.134   1.1218   1.2189   1.7398
 LGX  C28   C  CR16  0  -0.450   2.3095   0.9005   2.3658
 LGX  C29   C  CR6   0   0.586   3.4511   1.5097   1.8689
 LGX  N30   N  N     0  -0.422   3.4934   2.3510   0.8769
 LGX  C31   C  CR16  0  -0.030   2.3466   2.6298   0.2630
 LGX  F32   F  F     0  -0.296   4.6225   1.2343   2.4441
 LGX  H3    H  HCR5  0   0.262   2.1248  -3.9565   0.8216
 LGX  H4    H  HCR5  0   0.262   4.6899  -3.5962   0.0967
 LGX  H5    H  HCR5  0   0.290   4.7816  -1.2863  -1.3312
 LGX  HN10  H  HNH1  0   0.419  -0.1714  -3.2257   0.7719
 LGX  H12   H  HCR5  0   0.285  -2.1783   0.0372  -0.1777
 LGX  H16   H  HCH1  0   0.274  -4.8345   0.6482   0.1927
 LGX  H17   H  HCH2  0   0.258  -5.9355  -1.1479   2.4610
 LGX  H17A  H  HCH2  0   0.267  -6.5272   0.5072   1.9960
 LGX  H18   H  HCH2  0   0.267  -7.0470  -0.3396  -0.3287
 LGX  H18A  H  HCH2  0   0.258  -6.4551  -1.9913   0.1466
 LGX  H19   H  HCR5  0   0.279   1.5983   2.0263  -2.4467
 LGX  H21   H  HCH2  0   0.237  -2.2627   2.0572  -1.7843
 LGX  H21A  H  HCH2  0   0.257  -1.6601   3.7118  -1.8977
 LGX  H22   H  HCH2  0   0.259  -1.9047   2.2347  -4.1705
 LGX  H22A  H  HCH2  0   0.245  -0.4834   3.2563  -3.9507
 LGX  H23   H  HCH2  0   0.266   0.5122   1.0371  -4.3041
 LGX  H23A  H  HCH2  0   0.252  -0.7292   0.2860  -3.2940
 LGX  H27   H  HCR6  0   0.290   0.1939   0.7820   2.0847
 LGX  H28   H  HCR6  0   0.297   2.3519   0.2162   3.2010
 LGX  H31   H  HCR6  0   0.282   2.4051   3.3307  -0.5616
 LGX  HN14  H  HNR5  0   0.420  -4.5584  -2.9895   1.4598

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
 LGX  N6   N1    aromatic  1.346  0.020  1.346
 LGX  C5   N1    aromatic  1.348  0.020  1.348
 LGX  N1   C2    aromatic  1.379  0.020  1.379
 LGX  C2   C9    aromatic  1.424  0.020  1.424
 LGX  C2   C3    aromatic  1.384  0.020  1.384
 LGX  C4   C3    aromatic  1.403  0.020  1.403
 LGX  C3   H3    single    0.930  0.020  1.080
 LGX  C5   C4    aromatic  1.383  0.020  1.383
 LGX  C4   H4    single    0.930  0.020  1.080
 LGX  C5   H5    single    0.930  0.020  1.080
 LGX  N6   C7    aromatic  1.295  0.020  1.295
 LGX  C19  C7    single    1.505  0.020  1.505
 LGX  C7   N8    aromatic  1.348  0.020  1.348
 LGX  N8   C9    aromatic  1.311  0.020  1.311
 LGX  C9   N10   single    1.343  0.020  1.343
 LGX  N10  C11   single    1.389  0.020  1.389
 LGX  N10  HN10  single    0.860  0.020  1.020
 LGX  C12  C11   aromatic  1.408  0.020  1.408
 LGX  C11  N15   aromatic  1.318  0.020  1.318
 LGX  C12  C13   aromatic  1.381  0.020  1.381
 LGX  C12  H12   single    0.930  0.020  1.080
 LGX  C16  C13   single    1.468  0.020  1.468
 LGX  C13  N14   aromatic  1.344  0.020  1.344
 LGX  N15  N14   aromatic  1.335  0.020  1.335
 LGX  C17  C16   single    1.506  0.020  1.506
 LGX  C18  C16   single    1.505  0.020  1.505
 LGX  C16  H16   single    0.970  0.020  1.090
 LGX  C17  C18   single    1.492  0.020  1.492
 LGX  C17  H17   single    0.970  0.020  1.090
 LGX  C17  H17A  single    0.970  0.020  1.090
 LGX  C18  H18   single    0.970  0.020  1.090
 LGX  C18  H18A  single    0.970  0.020  1.090
 LGX  N20  C19   single    1.466  0.020  1.466
 LGX  C23  C19   single    1.535  0.020  1.535
 LGX  C19  H19   single    0.970  0.020  1.090
 LGX  C21  N20   single    1.460  0.020  1.460
 LGX  N20  C24   single    1.343  0.020  1.343
 LGX  C21  C22   single    1.520  0.020  1.520
 LGX  C21  H21   single    0.970  0.020  1.090
 LGX  C21  H21A  single    0.970  0.020  1.090
 LGX  C22  C23   single    1.522  0.020  1.522
 LGX  C22  H22   single    0.970  0.020  1.090
 LGX  C22  H22A  single    0.970  0.020  1.090
 LGX  C23  H23   single    0.970  0.020  1.090
 LGX  C23  H23A  single    0.970  0.020  1.090
 LGX  C26  C24   single    1.493  0.020  1.493
 LGX  C24  O25   double    1.223  0.020  1.223
 LGX  C31  C26   aromatic  1.385  0.020  1.385
 LGX  C26  C27   aromatic  1.394  0.020  1.394
 LGX  C28  C27   aromatic  1.380  0.020  1.380
 LGX  C27  H27   single    0.930  0.020  1.080
 LGX  C29  C28   aromatic  1.386  0.020  1.386
 LGX  C28  H28   single    0.930  0.020  1.080
 LGX  F32  C29   single    1.334  0.020  1.334
 LGX  N30  C29   aromatic  1.301  0.020  1.301
 LGX  N30  C31   aromatic  1.330  0.020  1.330
 LGX  C31  H31   single    0.930  0.020  1.080
 LGX  N14  HN14  single    0.860  0.020  1.020

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
 LGX  N6    N1   C5   125.41  3.000
 LGX  C5    N1   C2   109.90  3.000
 LGX  N6    N1   C2   124.68  3.000
 LGX  C9    C2   C3   137.13  3.000
 LGX  C3    C2   N1   107.66  3.000
 LGX  C9    C2   N1   115.20  3.000
 LGX  H3    C3   C4   126.74  3.000
 LGX  H3    C3   C2   126.66  3.000
 LGX  C4    C3   C2   106.60  3.000
 LGX  H4    C4   C5   125.19  3.000
 LGX  H4    C4   C3   126.51  3.000
 LGX  C5    C4   C3   108.30  3.000
 LGX  H5    C5   C4   131.36  3.000
 LGX  H5    C5   N1   121.09  3.000
 LGX  C4    C5   N1   107.55  3.000
 LGX  C7    N6   N1   114.08  3.000
 LGX  C19   C7   N8   116.01  3.000
 LGX  N8    C7   N6   127.89  3.000
 LGX  C19   C7   N6   116.09  3.000
 LGX  C9    N8   C7   117.74  3.000
 LGX  N10   C9   N8   120.89  3.000
 LGX  N10   C9   C2   118.71  3.000
 LGX  N8    C9   C2   120.40  3.000
 LGX  HN10  N10  C11  114.82  3.000
 LGX  HN10  N10  C9   117.73  3.000
 LGX  C11   N10  C9   127.45  3.000
 LGX  N15   C11  C12  111.90  3.000
 LGX  N15   C11  N10  117.31  3.000
 LGX  C12   C11  N10  130.77  3.000
 LGX  H12   C12  C13  127.57  3.000
 LGX  H12   C12  C11  128.33  3.000
 LGX  C13   C12  C11  104.10  3.000
 LGX  C16   C13  N14  124.70  3.000
 LGX  N14   C13  C12  106.11  3.000
 LGX  C16   C13  C12  129.19  3.000
 LGX  HN14  N14  N15  118.73  3.000
 LGX  HN14  N14  C13  127.86  3.000
 LGX  N15   N14  C13  113.40  3.000
 LGX  N14   N15  C11  104.49  3.000
 LGX  H16   C16  C18  116.19  3.000
 LGX  H16   C16  C17  116.09  3.000
 LGX  C18   C16  C17   59.38  3.000
 LGX  H16   C16  C13  112.78  3.000
 LGX  C18   C16  C13  121.41  3.000
 LGX  C17   C16  C13  121.21  3.000
 LGX  H17A  C17  H17  114.25  3.000
 LGX  H17A  C17  C18  118.62  3.000
 LGX  H17   C17  C18  118.28  3.000
 LGX  H17A  C17  C16  117.21  3.000
 LGX  H17   C17  C16  117.82  3.000
 LGX  C18   C17  C16   60.29  3.000
 LGX  H18A  C18  H18  114.20  3.000
 LGX  H18A  C18  C17  118.26  3.000
 LGX  H18   C18  C17  118.63  3.000
 LGX  H18A  C18  C16  117.91  3.000
 LGX  H18   C18  C16  117.21  3.000
 LGX  C17   C18  C16   60.33  3.000
 LGX  H19   C19  C23  109.39  3.000
 LGX  H19   C19  N20  111.16  3.000
 LGX  C23   C19  N20  102.88  3.000
 LGX  H19   C19  C7   108.60  3.000
 LGX  C23   C19  C7   111.85  3.000
 LGX  N20   C19  C7   112.86  3.000
 LGX  C24   N20  C21  120.04  3.000
 LGX  C24   N20  C19  126.11  3.000
 LGX  C21   N20  C19  112.34  3.000
 LGX  H21A  C21  H21  107.78  3.000
 LGX  H21A  C21  C22  113.17  3.000
 LGX  H21   C21  C22  111.40  3.000
 LGX  H21A  C21  N20  110.75  3.000
 LGX  H21   C21  N20  110.63  3.000
 LGX  C22   C21  N20  103.11  3.000
 LGX  H22A  C22  H22  108.00  3.000
 LGX  H22A  C22  C23  110.53  3.000
 LGX  H22   C22  C23  112.95  3.000
 LGX  H22A  C22  C21  110.31  3.000
 LGX  H22   C22  C21  112.31  3.000
 LGX  C23   C22  C21  102.72  3.000
 LGX  H23A  C23  H23  108.31  3.000
 LGX  H23A  C23  C22  110.03  3.000
 LGX  H23   C23  C22  113.86  3.000
 LGX  H23A  C23  C19  109.88  3.000
 LGX  H23   C23  C19  111.27  3.000
 LGX  C22   C23  C19  103.42  3.000
 LGX  C26   C24  O25  120.05  3.000
 LGX  O25   C24  N20  122.67  3.000
 LGX  C26   C24  N20  117.27  3.000
 LGX  C31   C26  C27  117.99  3.000
 LGX  C27   C26  C24  119.78  3.000
 LGX  C31   C26  C24  122.17  3.000
 LGX  H27   C27  C28  120.02  3.000
 LGX  H27   C27  C26  120.50  3.000
 LGX  C28   C27  C26  119.46  3.000
 LGX  H28   C28  C29  121.54  3.000
 LGX  H28   C28  C27  122.05  3.000
 LGX  C29   C28  C27  116.41  3.000
 LGX  F32   C29  N30  115.70  3.000
 LGX  N30   C29  C28  125.75  3.000
 LGX  F32   C29  C28  118.55  3.000
 LGX  C31   N30  C29  117.34  3.000
 LGX  H31   C31  N30  116.11  3.000
 LGX  H31   C31  C26  120.88  3.000
 LGX  N30   C31  C26  123.00  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
 LGX  CONST_01  N8    C7   N6   N1      0.00   0.0  0
 LGX  CONST_02  C3    C4   C5   N1      0.00   0.0  0
 LGX  CONST_03  N8    C9   C2   N1      0.00   0.0  0
 LGX  CONST_04  C4    C3   C2   N1      0.00   0.0  0
 LGX  CONST_05  C7    N6   N1   C2      0.00   0.0  0
 LGX  CONST_06  C4    C5   N1   C2      0.00   0.0  0
 LGX  CONST_07  C7    N8   C9   C2      0.00   0.0  0
 LGX  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 LGX  CONST_09  N6    N1   C2   C3    180.00   0.0  0
 LGX  CONST_10  C5    N1   C2   C3      0.00   0.0  0
 LGX  CONST_11  N8    C9   C2   C3    180.00   0.0  0
 LGX  CONST_12  C9    C2   C3   C4    180.00   0.0  0
 LGX  CONST_13  N6    N1   C5   C4    180.00   0.0  0
 LGX  CONST_14  C7    N6   N1   C5    180.00   0.0  0
 LGX  CONST_15  C9    C2   N1   C5    180.00   0.0  0
 LGX  CONST_16  C9    C2   N1   N6      0.00   0.0  0
 LGX  CONST_17  C9    N8   C7   N6      0.00   0.0  0
 LGX  CONST_18  N14   C13  C12  C11     0.00   0.0  0
 LGX  CONST_19  C13   N14  N15  C11     0.00   0.0  0
 LGX  CONST_20  N14   N15  C11  C12     0.00   0.0  0
 LGX  CONST_21  N15   N14  C13  C12     0.00   0.0  0
 LGX  CONST_22  N15   C11  C12  C13     0.00   0.0  0
 LGX  CONST_23  C29   N30  C31  C26     0.00   0.0  0
 LGX  CONST_24  C29   C28  C27  C26     0.00   0.0  0
 LGX  CONST_25  N30   C31  C26  C27     0.00   0.0  0
 LGX  CONST_26  N30   C29  C28  C27     0.00   0.0  0
 LGX  CONST_27  C31   C26  C27  C28     0.00   0.0  0
 LGX  CONST_28  C31   N30  C29  C28     0.00   0.0  0
 LGX  CONST_29  C19   C7   N6   N1    180.00   0.0  0
 LGX  CONST_30  C19   C7   N8   C9    180.00   0.0  0
 LGX  CONST_31  C16   C13  C12  C11   180.00   0.0  0
 LGX  CONST_32  C16   C13  N14  N15   180.00   0.0  0
 LGX  CONST_33  N10   C9   C2   N1    180.00   0.0  0
 LGX  CONST_34  N10   C9   C2   C3      0.00   0.0  0
 LGX  CONST_35  N10   C9   N8   C7    180.00   0.0  0
 LGX  CONST_36  C13   C12  C11  N10   180.00   0.0  0
 LGX  CONST_37  N14   N15  C11  N10   180.00   0.0  0
 LGX  CONST_38  N30   C31  C26  C24   180.00   0.0  0
 LGX  CONST_39  C28   C27  C26  C24   180.00   0.0  0
 LGX  CONST_40  F32   C29  C28  C27   180.00   0.0  0
 LGX  CONST_41  F32   C29  N30  C31   180.00   0.0  0
 LGX  CONST_43  C26   C24  N20  C21   180.00   0.0  0
 LGX  CONST_44  H4    C4   C5   N1    180.00   0.0  0
 LGX  CONST_45  H3    C3   C2   N1    180.00   0.0  0
 LGX  CONST_46  H5    C5   N1   C2    180.00   0.0  0
 LGX  CONST_47  HN14  N14  N15  C11   180.00   0.0  0
 LGX  CONST_48  H12   C12  C13  N14   180.00   0.0  0
 LGX  CONST_49  H28   C28  C27  C26   180.00   0.0  0
 LGX  CONST_50  H31   C31  C26  C27   180.00   0.0  0
 LGX  CONST_51  H27   C27  C28  C29   180.00   0.0  0
 LGX  CONST_53  O25   C24  N20  C21     0.00   0.0  0
 LGX  Var_01    C17   C16  C13  C12  -144.59  30.0  2
 LGX  Var_02    C18   C17  C16  C13  -110.46  30.0  1
 LGX  Var_03    C22   C21  N20  C19   -16.30  30.0  1
 LGX  Var_04    C21   C22  C23  C19   -39.49  30.0  1
 LGX  Var_05    C23   C22  C21  N20    34.03  30.0  1
 LGX  Var_06    C11   N10  C9   C2    177.56  30.0  2
 LGX  Var_07    C12   C11  N10  C9     -9.92  30.0  2
 LGX  Var_08    C31   C26  C24  N20    54.76  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
 LGX  chir_02  C19  C7   N20  C23  positiv
 LGX  chir_03  C16  C13  C17  C18  both

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
 LGX  plan-1  N10   0.020
 LGX  plan-1  C11   0.020
 LGX  plan-1  C12   0.020
 LGX  plan-1  C13   0.020
 LGX  plan-1  N14   0.020
 LGX  plan-1  N15   0.020
 LGX  plan-1  C16   0.020
 LGX  plan-1  H12   0.020
 LGX  plan-1  HN14  0.020
 LGX  plan-2  C24   0.020
 LGX  plan-2  C26   0.020
 LGX  plan-2  C27   0.020
 LGX  plan-2  C28   0.020
 LGX  plan-2  C29   0.020
 LGX  plan-2  N30   0.020
 LGX  plan-2  C31   0.020
 LGX  plan-2  F32   0.020
 LGX  plan-2  H27   0.020
 LGX  plan-2  H28   0.020
 LGX  plan-2  H31   0.020
 LGX  plan-3  N1    0.020
 LGX  plan-3  C2    0.020
 LGX  plan-3  C3    0.020
 LGX  plan-3  C4    0.020
 LGX  plan-3  C5    0.020
 LGX  plan-3  N6    0.020
 LGX  plan-3  C7    0.020
 LGX  plan-3  N8    0.020
 LGX  plan-3  C9    0.020
 LGX  plan-3  N10   0.020
 LGX  plan-3  C19   0.020
 LGX  plan-3  H3    0.020
 LGX  plan-3  H4    0.020
 LGX  plan-3  H5    0.020
 LGX  plan-4  C19   0.020
 LGX  plan-4  N20   0.020
 LGX  plan-4  C21   0.020
 LGX  plan-4  C24   0.020
 LGX  plan-4  O25   0.020
 LGX  plan-4  C26   0.020

