# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 17:12:14 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: [(2S)-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
 LGW  LGW  '[(2S)-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_LGW
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
 LGW  N1    N  N     0  -0.352  -0.0585  -2.7110   0.2419
 LGW  C2    C  CR56  0   0.324   1.2797  -2.7883  -0.0795
 LGW  C3    C  CR15  0  -0.424   1.5733  -4.1148  -0.3472
 LGW  C4    C  CR15  0  -0.331   0.3787  -4.8302  -0.1793
 LGW  C5    C  CR15  0  -0.054  -0.6142  -3.9377   0.1849
 LGW  N6    N  N     0  -0.287  -0.7073  -1.5765   0.5683
 LGW  C7    C  CR6   0   0.389   0.0357  -0.5185   0.5417
 LGW  N8    N  N     0  -0.505   1.3517  -0.4374   0.2446
 LGW  C9    C  CR6   0   0.492   1.9796  -1.5488  -0.0563
 LGW  N10   N  NH1   0  -0.755   3.2897  -1.5454  -0.3525
 LGW  C11   C  CR5   0   0.456   4.1534  -0.4586  -0.3782
 LGW  C12   C  CR15  0  -0.538   3.9337   0.9029  -0.0923
 LGW  C13   C  CR5   0   0.493   5.1683   1.4904  -0.2875
 LGW  N14   N  NR15  0  -0.520   5.9986   0.5010  -0.6563
 LGW  N15   N  N     0  -0.323   5.4054  -0.6937  -0.7187
 LGW  C16   C  CH1   0  -0.371   5.5594   2.8985  -0.1473
 LGW  C17   C  CH2   0  -0.477   6.9390   3.2879   0.3122
 LGW  C18   C  CH2   0  -0.476   6.5348   3.5351  -1.1021
 LGW  C19   C  CH1   0  -0.093  -0.5829   0.7895   0.9512
 LGW  N20   N  NT    0  -0.484  -2.0323   0.8042   0.8487
 LGW  C21   C  CH2   0  -0.283  -2.6710   1.1851   2.1070
 LGW  C22   C  CH2   0  -0.470  -1.5491   1.8993   2.8470
 LGW  C23   C  CH2   0  -0.475  -0.3179   1.1039   2.4322
 LGW  C24   C  C     0   0.540  -2.6061   0.7277  -0.3618
 LGW  O25   O  O     0  -0.481  -1.9542   0.6817  -1.3969
 LGW  C26   C  CR6   0  -0.160  -4.0957   0.6840  -0.4238
 LGW  C27   C  CR16  0  -0.140  -4.7624   1.4247  -1.4001
 LGW  C28   C  CR16  0  -0.450  -6.1339   1.3284  -1.5118
 LGW  C29   C  CR6   0   0.588  -6.7635   0.4526  -0.6419
 LGW  N30   N  N     0  -0.423  -6.1729  -0.2779   0.2589
 LGW  C31   C  CR16  0  -0.044  -4.8516  -0.1617   0.3731
 LGW  F32   F  F     0  -0.295  -8.0876   0.3193  -0.7176
 LGW  H3    H  HCR5  0   0.262   2.5323  -4.5180  -0.6322
 LGW  H4    H  HCR5  0   0.261   0.2429  -5.8920  -0.3079
 LGW  H5    H  HCR5  0   0.288  -1.6582  -4.0859   0.4043
 LGW  HN10  H  HNH1  0   0.418   3.7183  -2.4285  -0.5874
 LGW  H12   H  HCR5  0   0.278   3.0220   1.3832   0.2099
 LGW  H16   H  HCH1  0   0.277   4.7470   3.5276   0.1950
 LGW  H17   H  HCH2  0   0.267   7.0160   4.1328   0.9835
 LGW  H17A  H  HCH2  0   0.257   7.6526   2.4973   0.5116
 LGW  H18   H  HCH2  0   0.258   6.9666   2.9103  -1.8744
 LGW  H18A  H  HCH2  0   0.266   6.3319   4.5511  -1.4139
 LGW  H19   H  HCH1  0   0.276  -0.1515   1.5727   0.3204
 LGW  H21   H  HCH2  0   0.267  -3.5373   1.8214   1.9340
 LGW  H21A  H  HCH2  0   0.246  -2.9982   0.3042   2.6656
 LGW  H22   H  HCH2  0   0.246  -1.4722   2.9339   2.5067
 LGW  H22A  H  HCH2  0   0.259  -1.7073   1.9071   3.9245
 LGW  H23   H  HCH2  0   0.250  -0.2620   0.1788   3.0105
 LGW  H23A  H  HCH2  0   0.265   0.6184   1.6423   2.5664
 LGW  H27   H  HCR6  0   0.289  -4.2121   2.0791  -2.0631
 LGW  H28   H  HCR6  0   0.298  -6.6912   1.8946  -2.2442
 LGW  H31   H  HCR6  0   0.281  -4.3840  -0.7928   1.1197
 LGW  HN14  H  HNR5  0   0.419   6.9802   0.5671  -0.8728

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
 LGW  N6   N1    aromatic  1.347  0.020  1.347
 LGW  N1   C5    aromatic  1.348  0.020  1.348
 LGW  N1   C2    aromatic  1.378  0.020  1.378
 LGW  C2   C9    aromatic  1.424  0.020  1.424
 LGW  C2   C3    aromatic  1.385  0.020  1.385
 LGW  C4   C3    aromatic  1.402  0.020  1.402
 LGW  C3   H3    single    0.930  0.020  1.080
 LGW  C5   C4    aromatic  1.384  0.020  1.384
 LGW  C4   H4    single    0.930  0.020  1.080
 LGW  C5   H5    single    0.930  0.020  1.080
 LGW  N6   C7    aromatic  1.293  0.020  1.293
 LGW  C19  C7    single    1.504  0.020  1.504
 LGW  C7   N8    aromatic  1.352  0.020  1.352
 LGW  N8   C9    aromatic  1.312  0.020  1.312
 LGW  C9   N10   single    1.343  0.020  1.343
 LGW  N10  C11   single    1.388  0.020  1.388
 LGW  N10  HN10  single    0.860  0.020  1.020
 LGW  C12  C11   aromatic  1.409  0.020  1.409
 LGW  C11  N15   aromatic  1.319  0.020  1.319
 LGW  C12  C13   aromatic  1.381  0.020  1.381
 LGW  C12  H12   single    0.930  0.020  1.080
 LGW  C16  C13   single    1.468  0.020  1.468
 LGW  C13  N14   aromatic  1.343  0.020  1.343
 LGW  N15  N14   aromatic  1.335  0.020  1.335
 LGW  C17  C16   single    1.505  0.020  1.505
 LGW  C18  C16   single    1.506  0.020  1.506
 LGW  C16  H16   single    0.970  0.020  1.090
 LGW  C17  C18   single    1.491  0.020  1.491
 LGW  C17  H17   single    0.970  0.020  1.090
 LGW  C17  H17A  single    0.970  0.020  1.090
 LGW  C18  H18   single    0.970  0.020  1.090
 LGW  C18  H18A  single    0.970  0.020  1.090
 LGW  C23  C19   single    1.537  0.020  1.537
 LGW  C19  N20   single    1.453  0.020  1.453
 LGW  C19  H19   single    0.970  0.020  1.090
 LGW  C21  N20   single    1.462  0.020  1.462
 LGW  N20  C24   single    1.342  0.020  1.342
 LGW  C22  C21   single    1.522  0.020  1.522
 LGW  C21  H21   single    0.970  0.020  1.090
 LGW  C21  H21A  single    0.970  0.020  1.090
 LGW  C22  C23   single    1.523  0.020  1.523
 LGW  C22  H22   single    0.970  0.020  1.090
 LGW  C22  H22A  single    0.970  0.020  1.090
 LGW  C23  H23   single    0.970  0.020  1.090
 LGW  C23  H23A  single    0.970  0.020  1.090
 LGW  C24  O25   double    1.224  0.020  1.224
 LGW  C24  C26   single    1.492  0.020  1.492
 LGW  C26  C31   aromatic  1.386  0.020  1.386
 LGW  C26  C27   aromatic  1.395  0.020  1.395
 LGW  C27  C28   aromatic  1.379  0.020  1.379
 LGW  C27  H27   single    0.930  0.020  1.080
 LGW  C28  C29   aromatic  1.386  0.020  1.386
 LGW  C28  H28   single    0.930  0.020  1.080
 LGW  N30  C29   aromatic  1.301  0.020  1.301
 LGW  C29  F32   single    1.333  0.020  1.333
 LGW  C31  N30   aromatic  1.331  0.020  1.331
 LGW  C31  H31   single    0.930  0.020  1.080
 LGW  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
 LGW  N6    N1   C5   125.32  3.000
 LGW  C5    N1   C2   109.84  3.000
 LGW  N6    N1   C2   124.84  3.000
 LGW  C9    C2   C3   137.14  3.000
 LGW  C3    C2   N1   107.73  3.000
 LGW  C9    C2   N1   115.13  3.000
 LGW  H3    C3   C4   126.75  3.000
 LGW  H3    C3   C2   126.70  3.000
 LGW  C4    C3   C2   106.55  3.000
 LGW  H4    C4   C5   125.18  3.000
 LGW  H4    C4   C3   126.53  3.000
 LGW  C5    C4   C3   108.28  3.000
 LGW  H5    C5   C4   131.33  3.000
 LGW  H5    C5   N1   121.08  3.000
 LGW  C4    C5   N1   107.59  3.000
 LGW  C7    N6   N1   114.04  3.000
 LGW  C19   C7   N8   114.09  3.000
 LGW  N8    C7   N6   127.81  3.000
 LGW  C19   C7   N6   118.02  3.000
 LGW  C9    N8   C7   117.76  3.000
 LGW  N10   C9   N8   121.03  3.000
 LGW  N10   C9   C2   118.56  3.000
 LGW  N8    C9   C2   120.41  3.000
 LGW  HN10  N10  C11  114.61  3.000
 LGW  HN10  N10  C9   117.59  3.000
 LGW  C11   N10  C9   127.79  3.000
 LGW  N15   C11  C12  111.89  3.000
 LGW  N15   C11  N10  117.12  3.000
 LGW  C12   C11  N10  130.98  3.000
 LGW  H12   C12  C13  127.48  3.000
 LGW  H12   C12  C11  128.46  3.000
 LGW  C13   C12  C11  104.06  3.000
 LGW  C16   C13  N14  124.61  3.000
 LGW  N14   C13  C12  106.14  3.000
 LGW  C16   C13  C12  129.24  3.000
 LGW  HN14  N14  N15  118.79  3.000
 LGW  HN14  N14  C13  127.81  3.000
 LGW  N15   N14  C13  113.41  3.000
 LGW  N14   N15  C11  104.49  3.000
 LGW  H16   C16  C18  116.15  3.000
 LGW  H16   C16  C17  116.15  3.000
 LGW  C18   C16  C17   59.38  3.000
 LGW  H16   C16  C13  112.79  3.000
 LGW  C18   C16  C13  121.16  3.000
 LGW  C17   C16  C13  121.42  3.000
 LGW  H17A  C17  H17  114.13  3.000
 LGW  H17A  C17  C18  118.29  3.000
 LGW  H17   C17  C18  118.57  3.000
 LGW  H17A  C17  C16  118.10  3.000
 LGW  H17   C17  C16  117.17  3.000
 LGW  C18   C17  C16   60.34  3.000
 LGW  H18A  C18  H18  114.26  3.000
 LGW  H18A  C18  C17  118.67  3.000
 LGW  H18   C18  C17  118.19  3.000
 LGW  H18A  C18  C16  117.27  3.000
 LGW  H18   C18  C16  117.79  3.000
 LGW  C17   C18  C16   60.29  3.000
 LGW  H19   C19  C23  109.94  3.000
 LGW  H19   C19  N20  110.20  3.000
 LGW  C23   C19  N20  103.76  3.000
 LGW  H19   C19  C7   107.66  3.000
 LGW  N20   C19  C7   113.57  3.000
 LGW  C23   C19  C7   111.68  3.000
 LGW  C24   N20  C21  127.20  3.000
 LGW  C24   N20  C19  119.31  3.000
 LGW  C21   N20  C19  112.20  3.000
 LGW  H21A  C21  H21  108.30  3.000
 LGW  H21A  C21  C22  110.51  3.000
 LGW  H21   C21  C22  112.92  3.000
 LGW  H21A  C21  N20  111.14  3.000
 LGW  H21   C21  N20  111.30  3.000
 LGW  C22   C21  N20  102.64  3.000
 LGW  H22A  C22  H22  108.17  3.000
 LGW  H22A  C22  C23  112.99  3.000
 LGW  H22   C22  C23  110.67  3.000
 LGW  H22A  C22  C21  112.17  3.000
 LGW  H22   C22  C21  110.18  3.000
 LGW  C23   C22  C21  102.61  3.000
 LGW  H23A  C23  H23  108.04  3.000
 LGW  H23A  C23  C22  113.79  3.000
 LGW  H23   C23  C22  109.84  3.000
 LGW  H23A  C23  C19  111.61  3.000
 LGW  H23   C23  C19  110.22  3.000
 LGW  C22   C23  C19  103.29  3.000
 LGW  C26   C24  O25  119.71  3.000
 LGW  C26   C24  N20  117.79  3.000
 LGW  O25   C24  N20  122.50  3.000
 LGW  C31   C26  C27  117.75  3.000
 LGW  C27   C26  C24  119.39  3.000
 LGW  C31   C26  C24  122.59  3.000
 LGW  H27   C27  C28  119.89  3.000
 LGW  H27   C27  C26  120.46  3.000
 LGW  C28   C27  C26  119.65  3.000
 LGW  H28   C28  C29  121.49  3.000
 LGW  H28   C28  C27  122.08  3.000
 LGW  C29   C28  C27  116.42  3.000
 LGW  F32   C29  N30  115.72  3.000
 LGW  F32   C29  C28  118.61  3.000
 LGW  N30   C29  C28  125.67  3.000
 LGW  C31   N30  C29  117.44  3.000
 LGW  H31   C31  N30  115.88  3.000
 LGW  H31   C31  C26  121.07  3.000
 LGW  N30   C31  C26  123.03  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
 LGW  CONST_01  N8    C7   N6   N1      0.00   0.0  0
 LGW  CONST_02  C3    C4   C5   N1      0.00   0.0  0
 LGW  CONST_03  N8    C9   C2   N1      0.00   0.0  0
 LGW  CONST_04  C4    C3   C2   N1      0.00   0.0  0
 LGW  CONST_05  C7    N6   N1   C2      0.00   0.0  0
 LGW  CONST_06  C4    C5   N1   C2      0.00   0.0  0
 LGW  CONST_07  C7    N8   C9   C2      0.00   0.0  0
 LGW  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 LGW  CONST_09  N6    N1   C2   C3    180.00   0.0  0
 LGW  CONST_10  C5    N1   C2   C3      0.00   0.0  0
 LGW  CONST_11  N8    C9   C2   C3    180.00   0.0  0
 LGW  CONST_12  C9    C2   C3   C4    180.00   0.0  0
 LGW  CONST_13  N6    N1   C5   C4    180.00   0.0  0
 LGW  CONST_14  C7    N6   N1   C5    180.00   0.0  0
 LGW  CONST_15  C9    C2   N1   C5    180.00   0.0  0
 LGW  CONST_16  C9    C2   N1   N6      0.00   0.0  0
 LGW  CONST_17  C9    N8   C7   N6      0.00   0.0  0
 LGW  CONST_18  N14   C13  C12  C11     0.00   0.0  0
 LGW  CONST_19  C13   N14  N15  C11     0.00   0.0  0
 LGW  CONST_20  N14   N15  C11  C12     0.00   0.0  0
 LGW  CONST_21  N15   N14  C13  C12     0.00   0.0  0
 LGW  CONST_22  N15   C11  C12  C13     0.00   0.0  0
 LGW  CONST_23  C29   N30  C31  C26     0.00   0.0  0
 LGW  CONST_24  C29   C28  C27  C26     0.00   0.0  0
 LGW  CONST_25  N30   C31  C26  C27     0.00   0.0  0
 LGW  CONST_26  N30   C29  C28  C27     0.00   0.0  0
 LGW  CONST_27  C31   C26  C27  C28     0.00   0.0  0
 LGW  CONST_28  C31   N30  C29  C28     0.00   0.0  0
 LGW  CONST_29  C19   C7   N6   N1    180.00   0.0  0
 LGW  CONST_30  C19   C7   N8   C9    180.00   0.0  0
 LGW  CONST_31  C16   C13  C12  C11   180.00   0.0  0
 LGW  CONST_32  C16   C13  N14  N15   180.00   0.0  0
 LGW  CONST_33  N10   C9   C2   N1    180.00   0.0  0
 LGW  CONST_34  N10   C9   C2   C3      0.00   0.0  0
 LGW  CONST_35  N10   C9   N8   C7    180.00   0.0  0
 LGW  CONST_36  C13   C12  C11  N10   180.00   0.0  0
 LGW  CONST_37  N14   N15  C11  N10   180.00   0.0  0
 LGW  CONST_38  N30   C31  C26  C24   180.00   0.0  0
 LGW  CONST_39  C28   C27  C26  C24   180.00   0.0  0
 LGW  CONST_40  F32   C29  C28  C27   180.00   0.0  0
 LGW  CONST_41  F32   C29  N30  C31   180.00   0.0  0
 LGW  CONST_42  C26   C24  N20  C19   180.00   0.0  0
 LGW  CONST_44  H4    C4   C5   N1    180.00   0.0  0
 LGW  CONST_45  H3    C3   C2   N1    180.00   0.0  0
 LGW  CONST_46  H5    C5   N1   C2    180.00   0.0  0
 LGW  CONST_47  HN14  N14  N15  C11   180.00   0.0  0
 LGW  CONST_48  H12   C12  C13  N14   180.00   0.0  0
 LGW  CONST_49  H28   C28  C27  C26   180.00   0.0  0
 LGW  CONST_50  H31   C31  C26  C27   180.00   0.0  0
 LGW  CONST_51  H27   C27  C28  C29   180.00   0.0  0
 LGW  CONST_52  O25   C24  N20  C19     0.00   0.0  0
 LGW  Var_01    C17   C16  C13  C12   147.32  30.0  2
 LGW  Var_02    C18   C17  C16  C13   110.06  30.0  1
 LGW  Var_03    C21   C22  C23  C19    38.65  30.0  1
 LGW  Var_04    C22   C21  N20  C19    20.27  30.0  1
 LGW  Var_05    C23   C22  C21  N20   -35.89  30.0  1
 LGW  Var_06    C11   N10  C9   C2   -179.47  30.0  2
 LGW  Var_07    C12   C11  N10  C9      1.22  30.0  2
 LGW  Var_08    C31   C26  C24  N20   -47.69  30.0  2

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
 LGW  chir_02  C19  C7   C23  N20  positiv
 LGW  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
 LGW  plan-1  N10   0.020
 LGW  plan-1  C11   0.020
 LGW  plan-1  C12   0.020
 LGW  plan-1  C13   0.020
 LGW  plan-1  N14   0.020
 LGW  plan-1  N15   0.020
 LGW  plan-1  C16   0.020
 LGW  plan-1  H12   0.020
 LGW  plan-1  HN14  0.020
 LGW  plan-2  C24   0.020
 LGW  plan-2  C26   0.020
 LGW  plan-2  C27   0.020
 LGW  plan-2  C28   0.020
 LGW  plan-2  C29   0.020
 LGW  plan-2  N30   0.020
 LGW  plan-2  C31   0.020
 LGW  plan-2  F32   0.020
 LGW  plan-2  H27   0.020
 LGW  plan-2  H28   0.020
 LGW  plan-2  H31   0.020
 LGW  plan-3  N1    0.020
 LGW  plan-3  C2    0.020
 LGW  plan-3  C3    0.020
 LGW  plan-3  C4    0.020
 LGW  plan-3  C5    0.020
 LGW  plan-3  N6    0.020
 LGW  plan-3  C7    0.020
 LGW  plan-3  N8    0.020
 LGW  plan-3  C9    0.020
 LGW  plan-3  N10   0.020
 LGW  plan-3  C19   0.020
 LGW  plan-3  H3    0.020
 LGW  plan-3  H4    0.020
 LGW  plan-3  H5    0.020
 LGW  plan-4  C19   0.020
 LGW  plan-4  N20   0.020
 LGW  plan-4  C21   0.020
 LGW  plan-4  C24   0.020
 LGW  plan-4  O25   0.020
 LGW  plan-4  C26   0.020

