# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 12:45:34 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F
#
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
 LGF  LGF  1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione  ligand  64  40  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LGF
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
 LGF  C13  C  CR6   0   0.546    8.6072   1.5292   0.0868
 LGF  C18  C  CR6   0  -0.240   -0.4143   0.7760  -0.8271
 LGF  C16  C  C     0   0.525    0.6499   0.5108  -1.8434
 LGF  C15  C  CR16  0  -0.241    6.2365   1.6466   0.0365
 LGF  C19  C  CR16  0  -0.239   -1.7428   0.5612  -1.1267
 LGF  C21  C  CR6   0   0.530   -0.0734   1.3679   0.4133
 LGF  C22  C  CR56  0   0.485   -2.2114   1.4471   1.0308
 LGF  C23  C  CR56  0   0.041   -2.6936   0.8943  -0.1621
 LGF  C24  C  CR5   0  -0.176   -4.1237   0.8318  -0.0352
 LGF  C11  C  CR6   0   0.553    7.3265  -0.3378   0.7554
 LGF  C12  C  CR16  0  -0.557    8.5688   0.2309   0.5572
 LGF  C27  C  C     0   0.220   -5.0504   0.2966  -0.9978
 LGF  F33  F  F     0  -0.304    9.8001   2.0989  -0.1128
 LGF  C14  C  CR16  0  -0.414    7.4620   2.2537  -0.1823
 LGF  F32  F  F     0  -0.291    7.2780  -1.5993   1.1892
 LGF  C10  C  CR6   0  -0.210    6.1371   0.3368   0.5063
 LGF  C9   C  CR5   0   0.432    4.8424  -0.3038   0.7522
 LGF  N8   N  N     0  -0.444    4.4640  -0.8532   1.8804
 LGF  N5   N  NR5   0  -0.492    3.8627  -0.3874  -0.1863
 LGF  C6   C  CR5   0   0.311    2.7979  -1.0143   0.3959
 LGF  C7   C  CR15  0  -0.269    3.1932  -1.2979   1.6721
 LGF  C4   C  CH2   0  -0.378    1.5550  -1.2951  -0.3825
 LGF  N3   N  NT    0  -0.442    1.5322  -0.4758  -1.5768
 LGF  C2   C  CH2   0  -0.362    2.7610  -0.5942  -2.3374
 LGF  C1   C  CH2   0  -0.282    3.8879   0.0755  -1.5653
 LGF  O17  O  O     0  -0.470    0.6859   1.1662  -2.8730
 LGF  N26  N  NR15  0  -0.657   -3.2843   1.7029   1.8390
 LGF  C25  C  CR15  0   0.027   -4.4228   1.3425   1.2124
 LGF  N20  N  N     0  -0.475   -0.9463   1.6961   1.3354
 LGF  O34  O  O2    0  -0.462    1.2233   1.5916   0.6089
 LGF  C35  C  CH3   0  -0.416    1.6503   2.0580   1.8812
 LGF  O28  O  O     0  -0.400   -4.7096  -0.1627  -2.0731
 LGF  C29  C  C     0   0.446   -6.5358   0.3805  -0.6578
 LGF  O31  O  O     0  -0.490   -7.0368   1.4840  -0.4796
 LGF  N30  N  NT    0  -0.462   -7.2108  -0.7649  -0.6243
 LGF  C36  C  CH2   0  -0.287   -8.6411  -0.7912  -0.3533
 LGF  C37  C  CH1   0   0.020   -8.9964  -2.2786  -0.4745
 LGF  O40  O  OH1   0  -0.663  -10.0754  -2.6727   0.3275
 LGF  C38  C  CH2   0  -0.498   -7.7106  -2.9680  -0.0435
 LGF  C39  C  CH2   0  -0.286   -6.6351  -2.1110  -0.6913
 LGF  H1   H  HCR6  0   0.279    5.3347   2.2158  -0.1478
 LGF  H2   H  HCR6  0   0.273   -2.0289   0.1306  -2.0765
 LGF  H3   H  HCR6  0   0.307    9.4754  -0.3252   0.7566
 LGF  H4   H  HCR6  0   0.291    7.5223   3.2713  -0.5431
 LGF  H5   H  HCR5  0   0.253    2.6253  -1.7932   2.4448
 LGF  H6   H  HCH2  0   0.288    1.5364  -2.3450  -0.6932
 LGF  H7   H  HCH2  0   0.293    0.6685  -1.1444   0.2294
 LGF  H8   H  HCH2  0   0.278    2.9776  -1.6537  -2.4905
 LGF  H9   H  HCH2  0   0.292    2.6561  -0.1311  -3.3140
 LGF  H10  H  HCH2  0   0.265    3.7613   1.1585  -1.5957
 LGF  H11  H  HCH2  0   0.281    4.8513  -0.1668  -2.0130
 LGF  H12  H  HNR5  0   0.429   -3.2353   2.1131   2.7595
 LGF  H13  H  HCR5  0   0.312   -5.3773   1.4777   1.6942
 LGF  H14  H  HCH3  0   0.247    2.7354   2.0947   1.8338
 LGF  H15  H  HCH3  0   0.239    1.2611   3.0542   2.0938
 LGF  H16  H  HCH3  0   0.233    1.3485   1.3790   2.6791
 LGF  H17  H  HCH2  0   0.245   -8.8506  -0.4348   0.6600
 LGF  H18  H  HCH2  0   0.258   -9.1890  -0.1636  -1.0573
 LGF  H19  H  HCH1  0   0.223   -9.1843  -2.5107  -1.5312
 LGF  H20  H  HOH1  0   0.456  -10.8862  -2.3233  -0.0549
 LGF  H21  H  HCH2  0   0.248   -7.6210  -2.9278   1.0453
 LGF  H22  H  HCH2  0   0.264   -7.6523  -4.0098  -0.3565
 LGF  H23  H  HCH2  0   0.255   -6.4653  -2.4067  -1.7283
 LGF  H24  H  HCH2  0   0.263   -5.6850  -2.1670  -0.1608

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
 LGF  F33  C13  single    1.337  0.020  1.337
 LGF  C13  C14  aromatic  1.382  0.020  1.382
 LGF  C13  C12  aromatic  1.381  0.020  1.381
 LGF  C14  C15  aromatic  1.385  0.020  1.385
 LGF  C12  C11  aromatic  1.381  0.020  1.381
 LGF  C15  C10  aromatic  1.395  0.020  1.395
 LGF  C11  C10  aromatic  1.390  0.020  1.390
 LGF  C11  F32  single    1.335  0.020  1.335
 LGF  C10  C9   single    1.465  0.020  1.465
 LGF  C9   N8   aromatic  1.311  0.020  1.311
 LGF  C9   N5   aromatic  1.359  0.020  1.359
 LGF  N8   C7   aromatic  1.362  0.020  1.362
 LGF  C1   N5   single    1.455  0.020  1.455
 LGF  C1   C2   single    1.521  0.020  1.521
 LGF  N5   C6   aromatic  1.366  0.020  1.366
 LGF  C2   N3   single    1.450  0.020  1.450
 LGF  C7   C6   aromatic  1.366  0.020  1.366
 LGF  C6   C4   single    1.493  0.020  1.493
 LGF  N3   C4   single    1.448  0.020  1.448
 LGF  N3   C16  single    1.350  0.020  1.350
 LGF  O17  C16  double    1.221  0.020  1.221
 LGF  C16  C18  single    1.495  0.020  1.495
 LGF  O34  C35  single    1.421  0.020  1.421
 LGF  O34  C21  single    1.330  0.020  1.330
 LGF  C18  C21  aromatic  1.416  0.020  1.416
 LGF  C18  C19  aromatic  1.379  0.020  1.379
 LGF  C21  N20  aromatic  1.311  0.020  1.311
 LGF  C19  C23  aromatic  1.395  0.020  1.395
 LGF  N20  C22  aromatic  1.325  0.020  1.325
 LGF  C22  C23  aromatic  1.400  0.020  1.400
 LGF  C22  N26  aromatic  1.367  0.020  1.367
 LGF  C23  C24  aromatic  1.437  0.020  1.437
 LGF  O28  C27  double    1.218  0.020  1.218
 LGF  N26  C25  aromatic  1.349  0.020  1.349
 LGF  C24  C27  single    1.439  0.020  1.439
 LGF  C24  C25  aromatic  1.381  0.020  1.381
 LGF  C27  C29  single    1.526  0.020  1.526
 LGF  O40  C37  single    1.401  0.020  1.401
 LGF  C29  O31  double    1.225  0.020  1.225
 LGF  C29  N30  single    1.330  0.020  1.330
 LGF  N30  C36  single    1.456  0.020  1.456
 LGF  N30  C39  single    1.466  0.020  1.466
 LGF  C37  C36  single    1.534  0.020  1.534
 LGF  C37  C38  single    1.521  0.020  1.521
 LGF  C39  C38  single    1.520  0.020  1.520
 LGF  C15  H1   single    0.930  0.020  1.080
 LGF  C19  H2   single    0.930  0.020  1.080
 LGF  C12  H3   single    0.930  0.020  1.080
 LGF  C14  H4   single    0.930  0.020  1.080
 LGF  C7   H5   single    0.930  0.020  1.080
 LGF  C4   H6   single    0.970  0.020  1.090
 LGF  C4   H7   single    0.970  0.020  1.090
 LGF  C2   H8   single    0.970  0.020  1.090
 LGF  C2   H9   single    0.970  0.020  1.090
 LGF  C1   H10  single    0.970  0.020  1.090
 LGF  C1   H11  single    0.970  0.020  1.090
 LGF  N26  H12  single    0.860  0.020  1.020
 LGF  C25  H13  single    0.930  0.020  1.080
 LGF  C35  H14  single    0.970  0.020  1.090
 LGF  C35  H15  single    0.970  0.020  1.090
 LGF  C35  H16  single    0.970  0.020  1.090
 LGF  C36  H17  single    0.970  0.020  1.090
 LGF  C36  H18  single    0.970  0.020  1.090
 LGF  C37  H19  single    0.970  0.020  1.090
 LGF  O40  H20  single    0.850  0.020  0.980
 LGF  C38  H21  single    0.970  0.020  1.090
 LGF  C38  H22  single    0.970  0.020  1.090
 LGF  C39  H23  single    0.970  0.020  1.090
 LGF  C39  H24  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
 LGF  C14  C13  F33  119.14  3.000
 LGF  C14  C13  C12  122.42  3.000
 LGF  F33  C13  C12  118.44  3.000
 LGF  C21  C18  C19  119.18  3.000
 LGF  C19  C18  C16  120.69  3.000
 LGF  C21  C18  C16  119.88  3.000
 LGF  O17  C16  N3   122.65  3.000
 LGF  O17  C16  C18  119.93  3.000
 LGF  N3   C16  C18  117.42  3.000
 LGF  H1   C15  C10  119.46  3.000
 LGF  H1   C15  C14  118.67  3.000
 LGF  C10  C15  C14  121.86  3.000
 LGF  H2   C19  C23  121.47  3.000
 LGF  H2   C19  C18  120.53  3.000
 LGF  C23  C19  C18  117.99  3.000
 LGF  O34  C21  N20  120.23  3.000
 LGF  N20  C21  C18  124.07  3.000
 LGF  O34  C21  C18  115.71  3.000
 LGF  N20  C22  N26  125.32  3.000
 LGF  N26  C22  C23  107.89  3.000
 LGF  N20  C22  C23  126.78  3.000
 LGF  C24  C23  C22  106.53  3.000
 LGF  C24  C23  C19  136.81  3.000
 LGF  C22  C23  C19  116.66  3.000
 LGF  C25  C24  C27  127.03  3.000
 LGF  C25  C24  C23  106.22  3.000
 LGF  C27  C24  C23  126.71  3.000
 LGF  C10  C11  F32  119.07  3.000
 LGF  F32  C11  C12  117.95  3.000
 LGF  C10  C11  C12  122.98  3.000
 LGF  H3   C12  C11  121.05  3.000
 LGF  H3   C12  C13  121.49  3.000
 LGF  C11  C12  C13  117.46  3.000
 LGF  C29  C27  O28  119.32  3.000
 LGF  C29  C27  C24  117.20  3.000
 LGF  O28  C27  C24  123.41  3.000
 LGF  H4   C14  C15  120.97  3.000
 LGF  H4   C14  C13  120.82  3.000
 LGF  C15  C14  C13  118.21  3.000
 LGF  C9   C10  C11  120.92  3.000
 LGF  C9   C10  C15  122.00  3.000
 LGF  C11  C10  C15  117.07  3.000
 LGF  N5   C9   N8   111.13  3.000
 LGF  N5   C9   C10  123.22  3.000
 LGF  N8   C9   C10  125.65  3.000
 LGF  C7   N8   C9   105.93  3.000
 LGF  C1   N5   C6   124.30  3.000
 LGF  C6   N5   C9   107.21  3.000
 LGF  C1   N5   C9   128.49  3.000
 LGF  C4   C6   C7   133.55  3.000
 LGF  C4   C6   N5   120.86  3.000
 LGF  C7   C6   N5   105.54  3.000
 LGF  H5   C7   C6   127.73  3.000
 LGF  H5   C7   N8   122.08  3.000
 LGF  C6   C7   N8   110.19  3.000
 LGF  H7   C4   H6   106.18  3.000
 LGF  H7   C4   N3   111.88  3.000
 LGF  H6   C4   N3   107.94  3.000
 LGF  H7   C4   C6   111.05  3.000
 LGF  H6   C4   C6   110.02  3.000
 LGF  N3   C4   C6   109.67  3.000
 LGF  C2   N3   C4   111.90  3.000
 LGF  C4   N3   C16  125.90  3.000
 LGF  C2   N3   C16  120.65  3.000
 LGF  H9   C2   H8   107.87  3.000
 LGF  H9   C2   C1   109.89  3.000
 LGF  H8   C2   C1   110.57  3.000
 LGF  H9   C2   N3   110.80  3.000
 LGF  H8   C2   N3   108.71  3.000
 LGF  C1   C2   N3   109.00  3.000
 LGF  H11  C1   H10  108.18  3.000
 LGF  H11  C1   C2   110.40  3.000
 LGF  H10  C1   C2   109.69  3.000
 LGF  H11  C1   N5   109.51  3.000
 LGF  H10  C1   N5   109.89  3.000
 LGF  C2   C1   N5   109.16  3.000
 LGF  H12  N26  C25  125.00  3.000
 LGF  H12  N26  C22  125.25  3.000
 LGF  C25  N26  C22  109.74  3.000
 LGF  H13  C25  N26  120.43  3.000
 LGF  H13  C25  C24  129.95  3.000
 LGF  N26  C25  C24  109.62  3.000
 LGF  C22  N20  C21  115.28  3.000
 LGF  C35  O34  C21  118.67  3.000
 LGF  H16  C35  H15  109.12  3.000
 LGF  H16  C35  H14  109.22  3.000
 LGF  H15  C35  H14  109.51  3.000
 LGF  H16  C35  O34  111.58  3.000
 LGF  H15  C35  O34  111.55  3.000
 LGF  H14  C35  O34  105.79  3.000
 LGF  N30  C29  O31  124.38  3.000
 LGF  N30  C29  C27  116.89  3.000
 LGF  O31  C29  C27  118.69  3.000
 LGF  C39  N30  C36  112.20  3.000
 LGF  C39  N30  C29  126.19  3.000
 LGF  C36  N30  C29  121.26  3.000
 LGF  H18  C36  H17  108.30  3.000
 LGF  H18  C36  C37  112.99  3.000
 LGF  H17  C36  C37  110.15  3.000
 LGF  H18  C36  N30  111.27  3.000
 LGF  H17  C36  N30  110.77  3.000
 LGF  C37  C36  N30  103.32  3.000
 LGF  H19  C37  C38  108.75  3.000
 LGF  H19  C37  O40  111.08  3.000
 LGF  C38  C37  O40  111.18  3.000
 LGF  H19  C37  C36  108.70  3.000
 LGF  C38  C37  C36  102.78  3.000
 LGF  O40  C37  C36  113.95  3.000
 LGF  H20  O40  C37  108.62  3.000
 LGF  H22  C38  H21  108.48  3.000
 LGF  H22  C38  C39  112.27  3.000
 LGF  H21  C38  C39  110.22  3.000
 LGF  H22  C38  C37  113.41  3.000
 LGF  H21  C38  C37  109.55  3.000
 LGF  C39  C38  C37  102.81  3.000
 LGF  H24  C39  H23  108.24  3.000
 LGF  H24  C39  C38  112.36  3.000
 LGF  H23  C39  C38  111.23  3.000
 LGF  H24  C39  N30  111.57  3.000
 LGF  H23  C39  N30  110.69  3.000
 LGF  C38  C39  N30  102.74  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
 LGF  CONST_01  C10  C15  C14  C13     0.00   0.0  0
 LGF  CONST_02  C10  C11  C12  C13     0.00   0.0  0
 LGF  CONST_03  C22  N20  C21  C18     0.00   0.0  0
 LGF  CONST_04  C22  C23  C19  C18     0.00   0.0  0
 LGF  CONST_05  C24  C23  C19  C18   180.00   0.0  0
 LGF  CONST_06  C12  C13  C14  C15     0.00   0.0  0
 LGF  CONST_07  C12  C11  C10  C15     0.00   0.0  0
 LGF  CONST_10  N20  C21  C18  C19     0.00   0.0  0
 LGF  CONST_11  N20  C22  C23  C19     0.00   0.0  0
 LGF  CONST_12  N26  C22  C23  C19   180.00   0.0  0
 LGF  CONST_13  C25  C24  C23  C19   180.00   0.0  0
 LGF  CONST_14  C23  C19  C18  C21     0.00   0.0  0
 LGF  CONST_15  C23  C22  N20  C21     0.00   0.0  0
 LGF  CONST_16  N26  C22  N20  C21   180.00   0.0  0
 LGF  CONST_17  C25  C24  C23  C22     0.00   0.0  0
 LGF  CONST_18  C24  C25  N26  C22     0.00   0.0  0
 LGF  CONST_19  C25  N26  C22  C23     0.00   0.0  0
 LGF  CONST_20  N26  C25  C24  C23     0.00   0.0  0
 LGF  CONST_21  N20  C22  C23  C24   180.00   0.0  0
 LGF  CONST_22  N26  C22  C23  C24     0.00   0.0  0
 LGF  CONST_23  C14  C13  C12  C11     0.00   0.0  0
 LGF  CONST_24  C14  C15  C10  C11     0.00   0.0  0
 LGF  CONST_27  C9   C10  C11  C12   180.00   0.0  0
 LGF  CONST_28  C9   C10  C15  C14   180.00   0.0  0
 LGF  CONST_29  C7   N8   C9   C10   180.00   0.0  0
 LGF  CONST_30  C6   N5   C9   C10   180.00   0.0  0
 LGF  CONST_31  C6   C7   N8   C9      0.00   0.0  0
 LGF  CONST_32  C7   C6   N5   C9      0.00   0.0  0
 LGF  CONST_33  C6   N5   C9   N8      0.00   0.0  0
 LGF  CONST_34  N5   C6   C7   N8      0.00   0.0  0
 LGF  CONST_35  C7   N8   C9   N5      0.00   0.0  0
 LGF  CONST_36  N20  C22  N26  C25   180.00   0.0  0
 LGF  CONST_37  C1   N5   C9   C10     0.00   0.0  0
 LGF  CONST_38  F32  C11  C12  C13   180.00   0.0  0
 LGF  CONST_39  N20  C21  C18  C16   180.00   0.0  0
 LGF  CONST_40  C23  C19  C18  C16   180.00   0.0  0
 LGF  CONST_41  F33  C13  C14  C15   180.00   0.0  0
 LGF  CONST_42  F32  C11  C10  C15   180.00   0.0  0
 LGF  CONST_43  O34  C21  C18  C19   180.00   0.0  0
 LGF  CONST_44  C27  C24  C23  C19     0.00   0.0  0
 LGF  CONST_45  O34  C21  N20  C22   180.00   0.0  0
 LGF  CONST_46  C27  C24  C23  C22   180.00   0.0  0
 LGF  CONST_47  F33  C13  C12  C11   180.00   0.0  0
 LGF  CONST_48  N26  C25  C24  C27   180.00   0.0  0
 LGF  CONST_49  C9   C10  C11  F32     0.00   0.0  0
 LGF  CONST_50  C2   N3   C16  C18   180.00   0.0  0
 LGF  CONST_51  C4   N3   C16  C18     0.00   0.0  0
 LGF  CONST_52  H1   C15  C14  C13   180.00   0.0  0
 LGF  CONST_53  H2   C19  C18  C21   180.00   0.0  0
 LGF  CONST_54  H13  C25  N26  C22   180.00   0.0  0
 LGF  CONST_55  H12  N26  C22  C23   180.00   0.0  0
 LGF  CONST_56  H4   C14  C13  C12   180.00   0.0  0
 LGF  CONST_57  H3   C12  C13  C14   180.00   0.0  0
 LGF  CONST_58  H5   C7   N8   C9    180.00   0.0  0
 LGF  CONST_59  C36  N30  C29  C27   180.00   0.0  0
 LGF  CONST_60  C39  N30  C29  C27     0.00   0.0  0
 LGF  CONST_61  O17  C16  N3   C4    180.00   0.0  0
 LGF  CONST_63  C36  N30  C29  O31     0.00   0.0  0
 LGF  CONST_64  C39  N30  C29  O31   180.00   0.0  0
 LGF  Var_01    C2   C1   N5   C9    163.02  30.0  1
 LGF  Var_02    N3   C2   C1   N5     48.42  30.0  1
 LGF  Var_03    N3   C4   C6   N5    -17.37  30.0  1
 LGF  Var_04    C2   N3   C4   C6     51.64  30.0  1
 LGF  Var_05    C1   C2   N3   C4    -69.83  30.0  1
 LGF  Var_06    C37  C38  C39  N30    34.46  30.0  1
 LGF  Var_07    C38  C39  N30  C36   -16.07  30.0  1
 LGF  Var_08    C39  N30  C36  C37    -8.88  30.0  1
 LGF  Var_09    N3   C16  C18  C19  -115.09  30.0  2
 LGF  Var_10    O28  C27  C24  C23    -1.04  30.0  2
 LGF  Var_11    N30  C29  C27  C24  -122.26  30.0  2
 LGF  Var_12    H14  C35  O34  C21   175.76  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
 LGF  chir_01  C37  O40  C36  C38  negativ

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
 LGF  plan-1  C13  0.020
 LGF  plan-1  C15  0.020
 LGF  plan-1  C11  0.020
 LGF  plan-1  C12  0.020
 LGF  plan-1  F33  0.020
 LGF  plan-1  C14  0.020
 LGF  plan-1  F32  0.020
 LGF  plan-1  C10  0.020
 LGF  plan-1  C9   0.020
 LGF  plan-1  H1   0.020
 LGF  plan-1  H3   0.020
 LGF  plan-1  H4   0.020
 LGF  plan-2  C10  0.020
 LGF  plan-2  C9   0.020
 LGF  plan-2  N8   0.020
 LGF  plan-2  N5   0.020
 LGF  plan-2  C6   0.020
 LGF  plan-2  C7   0.020
 LGF  plan-2  C4   0.020
 LGF  plan-2  C1   0.020
 LGF  plan-2  H5   0.020
 LGF  plan-3  C18  0.020
 LGF  plan-3  C16  0.020
 LGF  plan-3  C19  0.020
 LGF  plan-3  C21  0.020
 LGF  plan-3  C22  0.020
 LGF  plan-3  C23  0.020
 LGF  plan-3  C24  0.020
 LGF  plan-3  C27  0.020
 LGF  plan-3  N26  0.020
 LGF  plan-3  C25  0.020
 LGF  plan-3  N20  0.020
 LGF  plan-3  O34  0.020
 LGF  plan-3  H2   0.020
 LGF  plan-3  H12  0.020
 LGF  plan-3  H13  0.020
 LGF  plan-4  C18  0.020
 LGF  plan-4  C16  0.020
 LGF  plan-4  C4   0.020
 LGF  plan-4  N3   0.020
 LGF  plan-4  C2   0.020
 LGF  plan-4  O17  0.020
 LGF  plan-5  C27  0.020
 LGF  plan-5  C29  0.020
 LGF  plan-5  O31  0.020
 LGF  plan-5  N30  0.020
 LGF  plan-5  C36  0.020
 LGF  plan-5  C39  0.020
 LGF  plan-6  C24  0.020
 LGF  plan-6  C27  0.020
 LGF  plan-6  O28  0.020
 LGF  plan-6  C29  0.020

