# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 20:31:50 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 1-(4-methoxyphenyl)-6-{4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl}-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)n2nc(c3CCN(C(=O)c23)c4ccc(cc4)C5(CC5)CN6CCCC6)C(F)(F)F
#
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
 LG0  LG0  1-(4-methoxyphenyl)-6-{4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl}-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one  ligand  66  37  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LG0
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
 LG0  C13   C  CR5   0   0.301   2.0124   0.7643  -0.3374
 LG0  C18   C  CR16  0  -0.309  -3.4824  -0.8719  -1.8541
 LG0  C17   C  CT    0  -0.095  -5.4562  -1.8206  -0.6425
 LG0  C16   C  CR6   0   0.154  -4.0954  -1.2057  -0.6498
 LG0  C15   C  CH3   0  -0.439   6.0243  -5.1684   1.5992
 LG0  C19   C  CH2   0  -0.519   0.7875   2.8851  -0.7445
 LG0  C20   C  CH2   0  -0.316  -0.1802   1.9340  -1.4348
 LG0  C21   C  CH2   0  -0.485  -5.6460  -3.1476  -1.3138
 LG0  C22   C  CR16  0  -0.262  -2.2337  -0.2682  -1.8811
 LG0  C23   C  CH2   0  -0.252  -6.5869  -0.8209  -0.7929
 LG0  C12   C  CR5   0  -0.112   2.0392   2.1295  -0.4752
 LG0  C27   C  CH2   0  -0.273  -7.4483   1.3257  -0.0699
 LG0  C1    C  CR6   0   0.395   4.8141  -3.5159   0.4018
 LG0  C2    C  CR16  0  -0.387   5.0380  -2.5460   1.3768
 LG0  C3    C  CR16  0  -0.256   4.5167  -1.2697   1.2133
 LG0  C4    C  CR6   0   0.299   3.7809  -0.9584   0.0852
 LG0  C5    C  CR16  0  -0.240   3.5600  -1.9172  -0.8957
 LG0  C6    C  CR16  0  -0.349   4.0693  -3.1888  -0.7361
 LG0  N1    N  NR5   0  -0.459   3.2814   0.3589  -0.0822
 LG0  N6    N  N     0  -0.262   4.1167   1.3796  -0.0489
 LG0  N5    N  NT    0  -0.598  -0.3105   0.6625  -0.7115
 LG0  C7    C  CR6   0   0.303  -1.5797   0.0265  -0.6910
 LG0  C44   C  CR16  0  -0.260  -2.1835  -0.2913   0.5189
 LG0  C14   C  CR16  0  -0.313  -3.4277  -0.9024   0.5330
 LG0  C8    C  C     0   0.537   0.7788  -0.0368  -0.2929
 LG0  C10   C  CR5   0  -0.070   3.3838   2.4560  -0.2713
 LG0  O3    O  O     0  -0.450   0.7402  -1.1780   0.1291
 LG0  F1    F  F     0  -0.302   5.3095   3.7697  -0.0891
 LG0  F2    F  F     0  -0.313   3.7914   4.4096  -1.4812
 LG0  F3    F  F     0  -0.314   3.4560   4.6079   0.6290
 LG0  C9    C  CH2   0  -0.477  -5.7006  -3.0491   0.1814
 LG0  N2    N  NT    0  -0.415  -6.5779   0.2023   0.2188
 LG0  C25   C  CH2   0  -0.269  -6.9494  -0.2405   1.5512
 LG0  C29   C  CH2   0  -0.473  -7.2893   1.0520   2.3131
 LG0  C30   C  CH2   0  -0.458  -7.3989   2.1318   1.2205
 LG0  H18   H  HCR6  0   0.251  -3.9790  -1.1010  -2.7895
 LG0  H15   H  HCH3  0   0.232   5.4402  -5.0940   2.5199
 LG0  H15A  H  HCH3  0   0.263   6.2984  -6.2083   1.4410
 LG0  H15B  H  HCH3  0   0.232   6.9371  -4.5778   1.7095
 LG0  H19   H  HCH2  0   0.273   0.9588   3.7432  -1.3942
 LG0  H19A  H  HCH2  0   0.275   0.3606   3.2642   0.1880
 LG0  H20   H  HCH2  0   0.279  -1.1688   2.3832  -1.4928
 LG0  H20A  H  HCH2  0   0.261   0.1597   1.7485  -2.4578
 LG0  H21   H  HCH2  0   0.248  -6.5714  -3.3160  -1.8525
 LG0  H21A  H  HCH2  0   0.251  -4.7804  -3.6201  -1.7608
 LG0  H22   H  HCR6  0   0.263  -1.7692  -0.0338  -2.8310
 LG0  H23   H  HCH2  0   0.234  -6.4927  -0.3342  -1.7692
 LG0  H23A  H  HCH2  0   0.190  -7.5451  -1.3733  -0.8107
 LG0  H27   H  HCH2  0   0.230  -7.0931   1.8795  -0.9420
 LG0  H27A  H  HCH2  0   0.186  -8.4838   1.0057  -0.2820
 LG0  H2    H  HCR6  0   0.288   5.6070  -2.7631   2.2700
 LG0  H3    H  HCR6  0   0.278   4.6860  -0.5221   1.9769
 LG0  H5    H  HCR6  0   0.277   3.0023  -1.6699  -1.7893
 LG0  H6    H  HCR6  0   0.273   3.9025  -3.9401  -1.4972
 LG0  H44   H  HCR6  0   0.258  -1.6889  -0.0512   1.4511
 LG0  H14   H  HCR6  0   0.247  -3.8829  -1.1479   1.4841
 LG0  H9    H  HCH2  0   0.249  -4.8761  -3.4647   0.7471
 LG0  H9A   H  HCH2  0   0.247  -6.6657  -3.1467   0.6646
 LG0  H25   H  HCH2  0   0.189  -7.8292  -0.9061   1.5216
 LG0  H25A  H  HCH2  0   0.232  -6.1430  -0.8045   2.0223
 LG0  H29   H  HCH2  0   0.232  -8.2249   0.9378   2.8604
 LG0  H29A  H  HCH2  0   0.236  -6.5220   1.3024   3.0459
 LG0  H30   H  HCH2  0   0.230  -6.5154   2.7714   1.2246
 LG0  H30A  H  HCH2  0   0.231  -8.2703   2.7751   1.3406
 LG0  C11   C  CT    0   1.074   3.9964   3.8081  -0.3010
 LG0  O1    O  O2    0  -0.466   5.2728  -4.7756   0.4662

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
 LG0  C8   C13   single    1.472  0.020  1.472
 LG0  C13  C12   aromatic  1.372  0.020  1.372
 LG0  C13  N1    aromatic  1.356  0.020  1.356
 LG0  C16  C18   aromatic  1.392  0.020  1.392
 LG0  C18  C22   aromatic  1.387  0.020  1.387
 LG0  C18  H18   single    0.930  0.020  1.080
 LG0  C23  C17   single    1.517  0.020  1.517
 LG0  C21  C17   single    1.499  0.020  1.499
 LG0  C17  C9    single    1.499  0.020  1.499
 LG0  C17  C16   single    1.493  0.020  1.493
 LG0  C14  C16   aromatic  1.392  0.020  1.392
 LG0  O1   C15   single    1.415  0.020  1.415
 LG0  C15  H15   single    0.970  0.020  1.090
 LG0  C15  H15A  single    0.970  0.020  1.090
 LG0  C15  H15B  single    0.970  0.020  1.090
 LG0  C20  C19   single    1.522  0.020  1.522
 LG0  C19  C12   single    1.487  0.020  1.487
 LG0  C19  H19   single    0.970  0.020  1.090
 LG0  C19  H19A  single    0.970  0.020  1.090
 LG0  N5   C20   single    1.469  0.020  1.469
 LG0  C20  H20   single    0.970  0.020  1.090
 LG0  C20  H20A  single    0.970  0.020  1.090
 LG0  C21  C9    single    1.499  0.020  1.499
 LG0  C21  H21   single    0.970  0.020  1.090
 LG0  C21  H21A  single    0.970  0.020  1.090
 LG0  C7   C22   aromatic  1.390  0.020  1.390
 LG0  C22  H22   single    0.930  0.020  1.080
 LG0  N2   C23   single    1.439  0.020  1.439
 LG0  C23  H23   single    0.970  0.020  1.090
 LG0  C23  H23A  single    0.970  0.020  1.090
 LG0  F2   C11   single    1.340  0.020  1.340
 LG0  C10  C11   single    1.485  0.020  1.485
 LG0  C11  F3    single    1.340  0.020  1.340
 LG0  C11  F1    single    1.331  0.020  1.331
 LG0  C12  C10   aromatic  1.399  0.020  1.399
 LG0  C30  C27   single    1.522  0.020  1.522
 LG0  C27  N2    single    1.450  0.020  1.450
 LG0  C27  H27   single    0.970  0.020  1.090
 LG0  C27  H27A  single    0.970  0.020  1.090
 LG0  C2   C1    aromatic  1.393  0.020  1.393
 LG0  C1   O1    single    1.342  0.020  1.342
 LG0  C1   C6    aromatic  1.399  0.020  1.399
 LG0  C3   C2    aromatic  1.388  0.020  1.388
 LG0  C2   H2    single    0.930  0.020  1.080
 LG0  C3   C4    aromatic  1.382  0.020  1.382
 LG0  C3   H3    single    0.930  0.020  1.080
 LG0  N1   C4    single    1.419  0.020  1.419
 LG0  C4   C5    aromatic  1.389  0.020  1.389
 LG0  C5   C6    aromatic  1.379  0.020  1.379
 LG0  C5   H5    single    0.930  0.020  1.080
 LG0  C6   H6    single    0.930  0.020  1.080
 LG0  N1   N6    aromatic  1.319  0.020  1.319
 LG0  C10  N6    aromatic  1.321  0.020  1.321
 LG0  C7   N5    single    1.420  0.020  1.420
 LG0  N5   C8    single    1.360  0.020  1.360
 LG0  C44  C7    aromatic  1.389  0.020  1.389
 LG0  C14  C44   aromatic  1.386  0.020  1.386
 LG0  C44  H44   single    0.930  0.020  1.080
 LG0  C14  H14   single    0.930  0.020  1.080
 LG0  O3   C8    double    1.217  0.020  1.217
 LG0  C9   H9    single    0.970  0.020  1.090
 LG0  C9   H9A   single    0.970  0.020  1.090
 LG0  C25  N2    single    1.452  0.020  1.452
 LG0  C29  C25   single    1.538  0.020  1.538
 LG0  C25  H25   single    0.970  0.020  1.090
 LG0  C25  H25A  single    0.970  0.020  1.090
 LG0  C30  C29   single    1.540  0.020  1.540
 LG0  C29  H29   single    0.970  0.020  1.090
 LG0  C29  H29A  single    0.970  0.020  1.090
 LG0  C30  H30   single    0.970  0.020  1.090
 LG0  C30  H30A  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
 LG0  C8    C13  N1    128.02  3.000
 LG0  N1    C13  C12   107.33  3.000
 LG0  C8    C13  C12   124.12  3.000
 LG0  H18   C18  C22   119.19  3.000
 LG0  H18   C18  C16   119.63  3.000
 LG0  C22   C18  C16   121.18  3.000
 LG0  C9    C17  C23   118.23  3.000
 LG0  C9    C17  C21    60.01  3.000
 LG0  C23   C17  C21   116.40  3.000
 LG0  C9    C17  C16   119.25  3.000
 LG0  C21   C17  C16   118.53  3.000
 LG0  C23   C17  C16   114.04  3.000
 LG0  C14   C16  C17   121.52  3.000
 LG0  C14   C16  C18   118.14  3.000
 LG0  C17   C16  C18   120.29  3.000
 LG0  H15B  C15  H15A  108.73  3.000
 LG0  H15B  C15  H15   108.95  3.000
 LG0  H15A  C15  H15   108.82  3.000
 LG0  H15B  C15  O1    111.98  3.000
 LG0  H15A  C15  O1    106.43  3.000
 LG0  H15   C15  O1    111.82  3.000
 LG0  H19A  C19  H19   107.27  3.000
 LG0  H19A  C19  C12   110.52  3.000
 LG0  H19   C19  C12   112.07  3.000
 LG0  H19A  C19  C20   110.80  3.000
 LG0  H19   C19  C20   108.75  3.000
 LG0  C12   C19  C20   107.44  3.000
 LG0  H20A  C20  H20   107.62  3.000
 LG0  H20A  C20  N5    109.96  3.000
 LG0  H20   C20  N5    107.65  3.000
 LG0  H20A  C20  C19   109.42  3.000
 LG0  H20   C20  C19   110.12  3.000
 LG0  N5    C20  C19   111.96  3.000
 LG0  H21A  C21  H21   114.17  3.000
 LG0  H21A  C21  C9    118.00  3.000
 LG0  H21   C21  C9    118.34  3.000
 LG0  H21A  C21  C17   118.03  3.000
 LG0  H21   C21  C17   117.92  3.000
 LG0  C9    C21  C17    60.00  3.000
 LG0  H22   C22  C7    120.22  3.000
 LG0  H22   C22  C18   119.83  3.000
 LG0  C7    C22  C18   119.95  3.000
 LG0  H23A  C23  H23   106.38  3.000
 LG0  H23A  C23  N2    111.83  3.000
 LG0  H23   C23  N2    108.08  3.000
 LG0  H23A  C23  C17   108.55  3.000
 LG0  H23   C23  C17   108.50  3.000
 LG0  N2    C23  C17   113.22  3.000
 LG0  C10   C12  C19   135.82  3.000
 LG0  C10   C12  C13   103.67  3.000
 LG0  C19   C12  C13   120.48  3.000
 LG0  H27A  C27  H27   107.37  3.000
 LG0  H27A  C27  C30   110.28  3.000
 LG0  H27   C27  C30   113.44  3.000
 LG0  H27A  C27  N2    112.12  3.000
 LG0  H27   C27  N2    110.88  3.000
 LG0  C30   C27  N2    102.82  3.000
 LG0  O1    C1   C6    116.14  3.000
 LG0  C6    C1   C2    119.48  3.000
 LG0  O1    C1   C2    124.39  3.000
 LG0  H2    C2   C3    118.66  3.000
 LG0  H2    C2   C1    121.53  3.000
 LG0  C3    C2   C1    119.81  3.000
 LG0  H3    C3   C4    120.24  3.000
 LG0  H3    C3   C2    119.56  3.000
 LG0  C4    C3   C2    120.20  3.000
 LG0  N1    C4   C5    120.10  3.000
 LG0  C5    C4   C3    120.36  3.000
 LG0  N1    C4   C3    119.52  3.000
 LG0  H5    C5   C6    119.78  3.000
 LG0  H5    C5   C4    120.49  3.000
 LG0  C6    C5   C4    119.73  3.000
 LG0  H6    C6   C5    120.11  3.000
 LG0  H6    C6   C1    119.46  3.000
 LG0  C5    C6   C1    120.42  3.000
 LG0  N6    N1   C4    119.51  3.000
 LG0  N6    N1   C13   111.46  3.000
 LG0  C4    N1   C13   128.98  3.000
 LG0  C10   N6   N1    105.96  3.000
 LG0  C8    N5   C7    118.76  3.000
 LG0  C8    N5   C20   121.70  3.000
 LG0  C7    N5   C20   118.31  3.000
 LG0  C44   C7   N5    120.24  3.000
 LG0  C44   C7   C22   119.53  3.000
 LG0  N5    C7   C22   120.22  3.000
 LG0  H44   C44  C14   119.95  3.000
 LG0  H44   C44  C7    120.06  3.000
 LG0  C14   C44  C7    119.99  3.000
 LG0  H14   C14  C44   119.09  3.000
 LG0  H14   C14  C16   119.70  3.000
 LG0  C44   C14  C16   121.21  3.000
 LG0  O3    C8   N5    124.27  3.000
 LG0  O3    C8   C13   123.18  3.000
 LG0  N5    C8   C13   112.47  3.000
 LG0  N6    C10  C12   111.57  3.000
 LG0  N6    C10  C11   121.10  3.000
 LG0  C12   C10  C11   127.33  3.000
 LG0  H9A   C9   H9    114.24  3.000
 LG0  H9A   C9   C21   118.11  3.000
 LG0  H9    C9   C21   117.91  3.000
 LG0  H9A   C9   C17   117.64  3.000
 LG0  H9    C9   C17   118.52  3.000
 LG0  C21   C9   C17    59.99  3.000
 LG0  C25   N2   C27   105.39  3.000
 LG0  C25   N2   C23   115.26  3.000
 LG0  C27   N2   C23   114.02  3.000
 LG0  H25A  C25  H25   106.80  3.000
 LG0  H25A  C25  C29   112.57  3.000
 LG0  H25   C25  C29   110.11  3.000
 LG0  H25A  C25  N2    111.38  3.000
 LG0  H25   C25  N2    111.30  3.000
 LG0  C29   C25  N2    104.76  3.000
 LG0  H29A  C29  H29   106.90  3.000
 LG0  H29A  C29  C30   111.47  3.000
 LG0  H29   C29  C30   111.63  3.000
 LG0  H29A  C29  C25   111.74  3.000
 LG0  H29   C29  C25   110.51  3.000
 LG0  C30   C29  C25   104.68  3.000
 LG0  H30A  C30  H30   107.53  3.000
 LG0  H30A  C30  C29   113.12  3.000
 LG0  H30   C30  C29   110.54  3.000
 LG0  H30A  C30  C27   112.33  3.000
 LG0  H30   C30  C27   109.87  3.000
 LG0  C29   C30  C27   103.44  3.000
 LG0  F3    C11  F2    106.35  3.000
 LG0  F3    C11  F1    107.73  3.000
 LG0  F2    C11  F1    107.70  3.000
 LG0  F1    C11  C10   112.19  3.000
 LG0  F3    C11  C10   111.30  3.000
 LG0  F2    C11  C10   111.29  3.000
 LG0  C1    O1   C15   118.71  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
 LG0  CONST_01  N6   C10  C12  C13     0.00   0.0  0
 LG0  CONST_04  C10  N6   N1   C13     0.00   0.0  0
 LG0  CONST_05  C44  C14  C16  C18     0.00   0.0  0
 LG0  CONST_06  C44  C7   C22  C18     0.00   0.0  0
 LG0  CONST_07  C7   C22  C18  C16     0.00   0.0  0
 LG0  CONST_08  C7   C44  C14  C16     0.00   0.0  0
 LG0  CONST_09  C14  C16  C18  C22     0.00   0.0  0
 LG0  CONST_10  C14  C44  C7   C22     0.00   0.0  0
 LG0  CONST_11  C4   N1   C13  C12   180.00   0.0  0
 LG0  CONST_12  N6   N1   C13  C12     0.00   0.0  0
 LG0  CONST_13  N1   N6   C10  C12     0.00   0.0  0
 LG0  CONST_14  C4   C3   C2   C1      0.00   0.0  0
 LG0  CONST_15  C4   C5   C6   C1      0.00   0.0  0
 LG0  CONST_16  C5   C6   C1   C2      0.00   0.0  0
 LG0  CONST_17  N1   C4   C3   C2    180.00   0.0  0
 LG0  CONST_18  C5   C4   C3   C2      0.00   0.0  0
 LG0  CONST_19  C6   C1   C2   C3      0.00   0.0  0
 LG0  CONST_21  C6   C5   C4   C3      0.00   0.0  0
 LG0  CONST_22  C10  N6   N1   C4    180.00   0.0  0
 LG0  CONST_24  N1   C4   C5   C6    180.00   0.0  0
 LG0  CONST_25  C10  C12  C13  N1      0.00   0.0  0
 LG0  CONST_26  N5   C7   C22  C18   180.00   0.0  0
 LG0  CONST_27  C22  C18  C16  C17   180.00   0.0  0
 LG0  CONST_28  C44  C14  C16  C17   180.00   0.0  0
 LG0  CONST_29  C8   C13  N1   C4      0.00   0.0  0
 LG0  CONST_30  C14  C44  C7   N5    180.00   0.0  0
 LG0  CONST_31  C20  N5   C8   C13     0.00   0.0  0
 LG0  CONST_32  C7   N5   C8   C13   180.00   0.0  0
 LG0  CONST_33  C11  C10  C12  C13   180.00   0.0  0
 LG0  CONST_34  C11  C10  C12  C19     0.00   0.0  0
 LG0  CONST_35  N1   N6   C10  C11   180.00   0.0  0
 LG0  CONST_36  O1   C1   C2   C3    180.00   0.0  0
 LG0  CONST_37  O1   C1   C6   C5    180.00   0.0  0
 LG0  CONST_38  O3   C8   N5   C20   180.00   0.0  0
 LG0  CONST_39  O3   C8   N5   C7      0.00   0.0  0
 LG0  CONST_40  H14  C14  C16  C18   180.00   0.0  0
 LG0  CONST_41  H18  C18  C16  C17     0.00   0.0  0
 LG0  CONST_42  H22  C22  C18  C16   180.00   0.0  0
 LG0  CONST_43  H44  C44  C14  C16   180.00   0.0  0
 LG0  CONST_44  H3   C3   C2   C1    180.00   0.0  0
 LG0  CONST_45  H5   C5   C6   C1    180.00   0.0  0
 LG0  CONST_46  H6   C6   C1   C2    180.00   0.0  0
 LG0  CONST_47  H2   C2   C3   C4    180.00   0.0  0
 LG0  Var_01    C20  C19  C12  C13   -25.76  30.0  1
 LG0  Var_02    C21  C17  C16  C18    61.65  30.0  1
 LG0  Var_03    C9   C21  C17  C16   109.17  30.0  1
 LG0  Var_04    C7   N5   C20  C19   144.43  30.0  1
 LG0  Var_05    C22  C7   N5   C20    55.11  30.0  2
 LG0  Var_06    N5   C8   C13  C12    14.43  30.0  1
 LG0  Var_07    N5   C20  C19  C12    50.17  30.0  1
 LG0  Var_08    C25  C29  C30  C27    13.08  30.0  1
 LG0  Var_09    C29  C25  N2   C27   -36.19  30.0  1
 LG0  Var_10    C29  C30  C27  N2    -34.80  30.0  1
 LG0  Var_11    C30  C29  C25  N2     13.14  30.0  1
 LG0  Var_12    C30  C27  N2   C25    44.82  30.0  1
 LG0  Var_13    C27  N2   C23  C17   166.82  30.0  1
 LG0  Var_14    N2   C23  C17  C16   -57.12  30.0  1
 LG0  Var_15    H9   C9   C21  C17  -108.54  30.0  1
 LG0  Var_16    C2   C1   O1   C15     0.70  30.0  3
 LG0  Var_17    F2   C11  C10  C12   -58.16  30.0  2
 LG0  Var_18    H15  C15  O1   C1     61.81  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
 LG0  chir_01  C17  C21  C9  C16  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
 LG0  plan-1  C13  0.020
 LG0  plan-1  C19  0.020
 LG0  plan-1  C12  0.020
 LG0  plan-1  C4   0.020
 LG0  plan-1  N1   0.020
 LG0  plan-1  N6   0.020
 LG0  plan-1  C8   0.020
 LG0  plan-1  C10  0.020
 LG0  plan-1  C11  0.020
 LG0  plan-2  C18  0.020
 LG0  plan-2  C17  0.020
 LG0  plan-2  C16  0.020
 LG0  plan-2  C22  0.020
 LG0  plan-2  N5   0.020
 LG0  plan-2  C7   0.020
 LG0  plan-2  C44  0.020
 LG0  plan-2  C14  0.020
 LG0  plan-2  H18  0.020
 LG0  plan-2  H22  0.020
 LG0  plan-2  H44  0.020
 LG0  plan-2  H14  0.020
 LG0  plan-3  C1   0.020
 LG0  plan-3  C2   0.020
 LG0  plan-3  C3   0.020
 LG0  plan-3  C4   0.020
 LG0  plan-3  C5   0.020
 LG0  plan-3  C6   0.020
 LG0  plan-3  N1   0.020
 LG0  plan-3  H2   0.020
 LG0  plan-3  H3   0.020
 LG0  plan-3  H5   0.020
 LG0  plan-3  H6   0.020
 LG0  plan-3  O1   0.020
 LG0  plan-4  C13  0.020
 LG0  plan-4  C20  0.020
 LG0  plan-4  N5   0.020
 LG0  plan-4  C7   0.020
 LG0  plan-4  C8   0.020
 LG0  plan-4  O3   0.020

