# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 22:19:39 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCC(CC1)c2cc(NC(=O)c3cnn4cccnc34)n(n2)c5ccc(cc5F)C6CC6
#
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
 4GF  4GF  N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide  ligand  66  36  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4GF
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
 4GF  N01  N  NH1   0  -0.773   0.9938  -0.9224  -0.1247
 4GF  C02  C  C     0   0.522   0.9179  -2.2870  -0.0434
 4GF  O03  O  O     0  -0.448  -0.1385  -2.8749   0.0916
 4GF  C04  C  CR5   0  -0.380   2.2060  -2.9689  -0.1226
 4GF  C05  C  CR15  0  -0.021   3.5077  -2.4695   0.0497
 4GF  N06  N  N     0  -0.287   4.4374  -3.3950  -0.0658
 4GF  N07  N  N     0  -0.360   3.7607  -4.5196  -0.3209
 4GF  C08  C  CR56  0   0.638   2.3952  -4.3322  -0.3624
 4GF  N09  N  N     0  -0.412   1.5579  -5.3422  -0.6134
 4GF  C10  C  CR16  0  -0.040   2.0895  -6.5204  -0.8128
 4GF  C11  C  CR16  0  -0.387   3.4788  -6.7722  -0.7770
 4GF  C12  C  CR16  0   0.092   4.3167  -5.7321  -0.5254
 4GF  C13  C  CR5   0   0.672  -0.0832  -0.0670  -0.0256
 4GF  C14  C  CR15  0  -0.561  -1.4452  -0.2550   0.0039
 4GF  C15  C  CR5   0   0.344  -1.9771   1.0512   0.0868
 4GF  N16  N  N     0  -0.310  -1.0277   1.9603   0.1099
 4GF  N17  N  NR5   0  -0.455   0.1279   1.2712   0.0500
 4GF  C18  C  CH1   0  -0.358  -3.4198   1.4313   0.1349
 4GF  C19  C  CH2   0  -0.419  -4.1769   0.9596  -1.1038
 4GF  C20  C  CH2   0  -0.283  -5.6549   1.3065  -1.0166
 4GF  N21  N  NT    0  -0.420  -6.2824   0.7370   0.1672
 4GF  C22  C  CH2   0  -0.283  -5.6059   1.2226   1.3615
 4GF  C23  C  CH2   0  -0.418  -4.1256   0.8724   1.3673
 4GF  C24  C  CH1   0  -0.041  -7.7272   0.9883   0.2083
 4GF  C25  C  CH3   0  -0.686  -8.4247   0.4715  -1.0496
 4GF  C26  C  CH3   0  -0.684  -8.3800   0.3261   1.4208
 4GF  C27  C  CR6   0   0.044   1.3692   1.9349   0.0682
 4GF  C28  C  CR6   0   0.580   1.7540   2.7355  -0.9963
 4GF  C29  C  CR16  0  -0.498   2.9653   3.3945  -1.0098
 4GF  C30  C  CR6   0   0.250   3.8492   3.2487   0.0579
 4GF  C31  C  CR16  0  -0.365   3.4730   2.4362   1.1302
 4GF  C32  C  CR16  0  -0.249   2.2465   1.7969   1.1386
 4GF  F33  F  F     0  -0.294   0.9287   2.8631  -2.0376
 4GF  C34  C  CH1   0  -0.375   5.1462   3.9586   0.0186
 4GF  C35  C  CH2   0  -0.473   6.3818   3.3555   0.6335
 4GF  C36  C  CH2   0  -0.473   5.7472   4.5403   1.2723
 4GF  H1   H  HNH1  0   0.422   1.8782  -0.5074  -0.3786
 4GF  H2   H  HCR5  0   0.275   3.8099  -1.4571   0.2773
 4GF  H3   H  HCR6  0   0.288   1.4059  -7.3357  -1.0172
 4GF  H4   H  HCR6  0   0.304   3.8696  -7.7629  -0.9488
 4GF  H5   H  HCR6  0   0.334   5.3939  -5.7948  -0.4770
 4GF  H6   H  HCR5  0   0.272  -1.9855  -1.1825  -0.0425
 4GF  H7   H  HCH1  0   0.236  -3.4749   2.5254   0.1751
 4GF  H8   H  HCH2  0   0.237  -3.7570   1.4139  -2.0044
 4GF  H9   H  HCH2  0   0.222  -4.0688  -0.1238  -1.2135
 4GF  H10  H  HCH2  0   0.182  -5.7725   2.4057  -1.0453
 4GF  H11  H  HCH2  0   0.243  -6.1390   0.9194  -1.9116
 4GF  H13  H  HCH2  0   0.182  -5.7197   2.3173   1.4687
 4GF  H14  H  HCH2  0   0.242  -6.0559   0.7760   2.2465
 4GF  H15  H  HCH2  0   0.221  -4.0116  -0.2157   1.3995
 4GF  H16  H  HCH2  0   0.237  -3.6713   1.2666   2.2793
 4GF  H17  H  HCH1  0   0.183  -7.9175   2.0754   0.2758
 4GF  H18  H  HCH3  0   0.220  -8.1798  -0.5790  -1.2204
 4GF  H19  H  HCH3  0   0.233  -9.5051   0.5482  -0.9267
 4GF  H20  H  HCH3  0   0.235  -8.1687   1.0322  -1.9472
 4GF  H21  H  HCH3  0   0.232  -9.4622   0.4442   1.3619
 4GF  H22  H  HCH3  0   0.220  -8.1600  -0.7434   1.4404
 4GF  H23  H  HCH3  0   0.234  -8.0691   0.7544   2.3721
 4GF  H24  H  HCR6  0   0.283   3.2224   4.0150  -1.8598
 4GF  H25  H  HCR6  0   0.265   4.1345   2.3046   1.9767
 4GF  H26  H  HCR6  0   0.291   1.9593   1.1838   1.9836
 4GF  H27  H  HCH1  0   0.270   5.3072   4.5327  -0.8865
 4GF  H28  H  HCH2  0   0.258   6.2860   2.3922   1.1195
 4GF  H29  H  HCH2  0   0.266   7.3135   3.4936   0.1007
 4GF  H30  H  HCH2  0   0.266   6.2381   5.5007   1.1836
 4GF  H31  H  HCH2  0   0.258   5.2078   4.3993   2.2008

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
 4GF  C12  C11  aromatic  1.359  0.020  1.359
 4GF  C12  N07  aromatic  1.349  0.020  1.349
 4GF  C11  C10  aromatic  1.412  0.020  1.412
 4GF  N07  N06  aromatic  1.337  0.020  1.337
 4GF  N07  C08  aromatic  1.379  0.020  1.379
 4GF  N06  C05  aromatic  1.317  0.020  1.317
 4GF  C10  N09  aromatic  1.308  0.020  1.308
 4GF  C05  C04  aromatic  1.405  0.020  1.405
 4GF  C08  N09  aromatic  1.336  0.020  1.336
 4GF  C08  C04  aromatic  1.397  0.020  1.397
 4GF  C04  C02  single    1.460  0.020  1.460
 4GF  C02  O03  double    1.216  0.020  1.216
 4GF  C02  N01  single    1.369  0.020  1.369
 4GF  C34  C30  single    1.479  0.020  1.479
 4GF  C34  C35  single    1.506  0.020  1.506
 4GF  C34  C36  single    1.507  0.020  1.507
 4GF  C31  C30  aromatic  1.397  0.020  1.397
 4GF  C31  C32  aromatic  1.383  0.020  1.383
 4GF  N01  C13  single    1.379  0.020  1.379
 4GF  C30  C29  aromatic  1.394  0.020  1.394
 4GF  C35  C36  single    1.488  0.020  1.488
 4GF  C32  C27  aromatic  1.391  0.020  1.391
 4GF  C29  C28  aromatic  1.379  0.020  1.379
 4GF  C13  N17  aromatic  1.357  0.020  1.357
 4GF  C13  C14  aromatic  1.375  0.020  1.375
 4GF  C27  C28  aromatic  1.387  0.020  1.387
 4GF  C27  N17  single    1.408  0.020  1.408
 4GF  C28  F33  single    1.335  0.020  1.335
 4GF  N17  N16  aromatic  1.347  0.020  1.347
 4GF  C14  C15  aromatic  1.413  0.020  1.413
 4GF  N16  C15  aromatic  1.315  0.020  1.315
 4GF  C15  C18  single    1.493  0.020  1.493
 4GF  C18  C19  single    1.526  0.020  1.526
 4GF  C18  C23  single    1.526  0.020  1.526
 4GF  C19  C20  single    1.521  0.020  1.521
 4GF  C23  C22  single    1.521  0.020  1.521
 4GF  C20  N21  single    1.456  0.020  1.456
 4GF  C22  N21  single    1.456  0.020  1.456
 4GF  N21  C24  single    1.467  0.020  1.467
 4GF  C24  C26  single    1.528  0.020  1.528
 4GF  C24  C25  single    1.528  0.020  1.528
 4GF  N01  H1   single    0.860  0.020  1.020
 4GF  C05  H2   single    0.930  0.020  1.080
 4GF  C10  H3   single    0.930  0.020  1.080
 4GF  C11  H4   single    0.930  0.020  1.080
 4GF  C12  H5   single    0.930  0.020  1.080
 4GF  C14  H6   single    0.930  0.020  1.080
 4GF  C18  H7   single    0.970  0.020  1.090
 4GF  C19  H8   single    0.970  0.020  1.090
 4GF  C19  H9   single    0.970  0.020  1.090
 4GF  C20  H10  single    0.970  0.020  1.090
 4GF  C20  H11  single    0.970  0.020  1.090
 4GF  C22  H13  single    0.970  0.020  1.090
 4GF  C22  H14  single    0.970  0.020  1.090
 4GF  C23  H15  single    0.970  0.020  1.090
 4GF  C23  H16  single    0.970  0.020  1.090
 4GF  C24  H17  single    0.970  0.020  1.090
 4GF  C25  H18  single    0.970  0.020  1.090
 4GF  C25  H19  single    0.970  0.020  1.090
 4GF  C25  H20  single    0.970  0.020  1.090
 4GF  C26  H21  single    0.970  0.020  1.090
 4GF  C26  H22  single    0.970  0.020  1.090
 4GF  C26  H23  single    0.970  0.020  1.090
 4GF  C29  H24  single    0.930  0.020  1.080
 4GF  C31  H25  single    0.930  0.020  1.080
 4GF  C32  H26  single    0.930  0.020  1.080
 4GF  C34  H27  single    0.970  0.020  1.090
 4GF  C35  H28  single    0.970  0.020  1.090
 4GF  C35  H29  single    0.970  0.020  1.090
 4GF  C36  H30  single    0.970  0.020  1.090
 4GF  C36  H31  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
 4GF  H1   N01  C13  116.58  3.000
 4GF  H1   N01  C02  118.24  3.000
 4GF  C13  N01  C02  124.80  3.000
 4GF  C04  C02  O03  123.13  3.000
 4GF  O03  C02  N01  122.44  3.000
 4GF  C04  C02  N01  114.43  3.000
 4GF  C08  C04  C05  104.03  3.000
 4GF  C08  C04  C02  125.78  3.000
 4GF  C05  C04  C02  130.16  3.000
 4GF  H2   C05  N06  118.64  3.000
 4GF  H2   C05  C04  128.17  3.000
 4GF  N06  C05  C04  113.17  3.000
 4GF  N07  N06  C05  104.51  3.000
 4GF  C12  N07  C08  121.70  3.000
 4GF  C08  N07  N06  113.12  3.000
 4GF  C12  N07  N06  125.18  3.000
 4GF  N09  C08  N07  121.58  3.000
 4GF  N09  C08  C04  133.25  3.000
 4GF  N07  C08  C04  105.16  3.000
 4GF  C10  N09  C08  117.07  3.000
 4GF  H3   C10  C11  119.42  3.000
 4GF  H3   C10  N09  116.76  3.000
 4GF  C11  C10  N09  123.82  3.000
 4GF  H4   C11  C12  120.59  3.000
 4GF  H4   C11  C10  121.07  3.000
 4GF  C12  C11  C10  118.34  3.000
 4GF  H5   C12  C11  125.36  3.000
 4GF  H5   C12  N07  117.15  3.000
 4GF  C11  C12  N07  117.49  3.000
 4GF  N17  C13  C14  106.72  3.000
 4GF  C14  C13  N01  133.65  3.000
 4GF  N17  C13  N01  119.63  3.000
 4GF  H6   C14  C15  127.69  3.000
 4GF  H6   C14  C13  127.96  3.000
 4GF  C15  C14  C13  104.35  3.000
 4GF  C18  C15  N16  121.42  3.000
 4GF  C18  C15  C14  126.96  3.000
 4GF  N16  C15  C14  111.62  3.000
 4GF  N17  N16  C15  105.37  3.000
 4GF  C27  N17  N16  120.99  3.000
 4GF  N16  N17  C13  111.94  3.000
 4GF  C27  N17  C13  127.07  3.000
 4GF  H7   C18  C23  108.22  3.000
 4GF  H7   C18  C19  108.25  3.000
 4GF  C23  C18  C19  108.22  3.000
 4GF  H7   C18  C15  107.70  3.000
 4GF  C23  C18  C15  112.32  3.000
 4GF  C19  C18  C15  112.00  3.000
 4GF  H9   C19  H8   106.92  3.000
 4GF  H9   C19  C20  109.12  3.000
 4GF  H8   C19  C20  109.03  3.000
 4GF  H9   C19  C18  109.77  3.000
 4GF  H8   C19  C18  110.47  3.000
 4GF  C20  C19  C18  111.41  3.000
 4GF  H11  C20  H10  106.55  3.000
 4GF  H11  C20  N21  109.74  3.000
 4GF  H10  C20  N21  111.35  3.000
 4GF  H11  C20  C19  107.69  3.000
 4GF  H10  C20  C19  109.18  3.000
 4GF  N21  C20  C19  112.10  3.000
 4GF  C24  N21  C22  112.18  3.000
 4GF  C24  N21  C20  112.34  3.000
 4GF  C22  N21  C20  109.65  3.000
 4GF  H14  C22  H13  106.55  3.000
 4GF  H14  C22  C23  107.74  3.000
 4GF  H13  C22  C23  109.13  3.000
 4GF  H14  C22  N21  109.75  3.000
 4GF  H13  C22  N21  111.22  3.000
 4GF  C23  C22  N21  112.24  3.000
 4GF  H16  C23  H15  106.91  3.000
 4GF  H16  C23  C22  108.95  3.000
 4GF  H15  C23  C22  109.29  3.000
 4GF  H16  C23  C18  110.46  3.000
 4GF  H15  C23  C18  109.86  3.000
 4GF  C22  C23  C18  111.26  3.000
 4GF  H17  C24  C26  107.71  3.000
 4GF  H17  C24  C25  107.70  3.000
 4GF  C26  C24  C25  108.15  3.000
 4GF  H17  C24  N21  109.86  3.000
 4GF  C25  C24  N21  111.62  3.000
 4GF  C26  C24  N21  111.64  3.000
 4GF  H20  C25  H19  106.84  3.000
 4GF  H20  C25  H18  108.27  3.000
 4GF  H19  C25  H18  107.91  3.000
 4GF  H20  C25  C24  113.40  3.000
 4GF  H19  C25  C24  109.62  3.000
 4GF  H18  C25  C24  110.59  3.000
 4GF  H23  C26  H22  108.19  3.000
 4GF  H23  C26  H21  106.74  3.000
 4GF  H22  C26  H21  107.88  3.000
 4GF  H23  C26  C24  113.63  3.000
 4GF  H22  C26  C24  110.65  3.000
 4GF  H21  C26  C24  109.53  3.000
 4GF  C32  C27  C28  118.24  3.000
 4GF  C28  C27  N17  120.47  3.000
 4GF  C32  C27  N17  121.29  3.000
 4GF  F33  C28  C29  119.33  3.000
 4GF  F33  C28  C27  118.85  3.000
 4GF  C29  C28  C27  121.82  3.000
 4GF  H24  C29  C30  120.69  3.000
 4GF  H24  C29  C28  119.33  3.000
 4GF  C30  C29  C28  119.97  3.000
 4GF  C34  C30  C31  122.39  3.000
 4GF  C31  C30  C29  118.56  3.000
 4GF  C34  C30  C29  119.05  3.000
 4GF  H25  C31  C32  118.75  3.000
 4GF  H25  C31  C30  120.43  3.000
 4GF  C32  C31  C30  120.82  3.000
 4GF  H26  C32  C31  120.11  3.000
 4GF  H26  C32  C27  119.30  3.000
 4GF  C31  C32  C27  120.58  3.000
 4GF  H27  C34  C36  115.53  3.000
 4GF  H27  C34  C35  115.54  3.000
 4GF  C36  C34  C35   59.19  3.000
 4GF  H27  C34  C30  113.99  3.000
 4GF  C36  C34  C30  120.85  3.000
 4GF  C35  C34  C30  121.09  3.000
 4GF  H29  C35  H28  114.24  3.000
 4GF  H29  C35  C36  118.48  3.000
 4GF  H28  C35  C36  118.54  3.000
 4GF  H29  C35  C34  117.01  3.000
 4GF  H28  C35  C34  117.82  3.000
 4GF  C36  C35  C34   60.44  3.000
 4GF  H31  C36  H30  114.32  3.000
 4GF  H31  C36  C35  118.47  3.000
 4GF  H30  C36  C35  118.55  3.000
 4GF  H31  C36  C34  117.66  3.000
 4GF  H30  C36  C34  117.08  3.000
 4GF  C35  C36  C34   60.37  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
 4GF  CONST_01  N07  N06  C05  C04     0.00   0.0  0
 4GF  CONST_02  C12  N07  C08  C04   180.00   0.0  0
 4GF  CONST_03  N06  N07  C08  C04     0.00   0.0  0
 4GF  CONST_04  C10  N09  C08  C04   180.00   0.0  0
 4GF  CONST_05  C12  N07  N06  C05   180.00   0.0  0
 4GF  CONST_06  C08  N07  N06  C05     0.00   0.0  0
 4GF  CONST_07  N07  C08  C04  C05     0.00   0.0  0
 4GF  CONST_08  N09  C08  C04  C05   180.00   0.0  0
 4GF  CONST_09  C11  C12  N07  N06   180.00   0.0  0
 4GF  CONST_10  N09  C08  N07  N06   180.00   0.0  0
 4GF  CONST_11  C08  C04  C05  N06     0.00   0.0  0
 4GF  CONST_12  C10  C11  C12  N07     0.00   0.0  0
 4GF  CONST_13  C10  N09  C08  N07     0.00   0.0  0
 4GF  CONST_14  C11  C12  N07  C08     0.00   0.0  0
 4GF  CONST_15  C11  C10  N09  C08     0.00   0.0  0
 4GF  CONST_16  C12  C11  C10  N09     0.00   0.0  0
 4GF  CONST_17  C12  N07  C08  N09     0.00   0.0  0
 4GF  CONST_20  C15  N16  N17  C13     0.00   0.0  0
 4GF  CONST_21  N16  C15  C14  C13     0.00   0.0  0
 4GF  CONST_22  C27  N17  C13  C14   180.00   0.0  0
 4GF  CONST_23  N16  N17  C13  C14     0.00   0.0  0
 4GF  CONST_24  N17  N16  C15  C14     0.00   0.0  0
 4GF  CONST_25  N17  C13  C14  C15     0.00   0.0  0
 4GF  CONST_26  C27  N17  N16  C15   180.00   0.0  0
 4GF  CONST_29  C31  C32  C27  N17   180.00   0.0  0
 4GF  CONST_30  C29  C28  C27  N17   180.00   0.0  0
 4GF  CONST_31  C30  C31  C32  C27     0.00   0.0  0
 4GF  CONST_32  C30  C29  C28  C27     0.00   0.0  0
 4GF  CONST_33  C31  C30  C29  C28     0.00   0.0  0
 4GF  CONST_34  C31  C32  C27  C28     0.00   0.0  0
 4GF  CONST_35  C32  C31  C30  C29     0.00   0.0  0
 4GF  CONST_36  C32  C27  C28  C29     0.00   0.0  0
 4GF  CONST_37  C18  C15  C14  C13   180.00   0.0  0
 4GF  CONST_38  C18  C15  N16  N17   180.00   0.0  0
 4GF  CONST_39  C34  C30  C29  C28   180.00   0.0  0
 4GF  CONST_40  C34  C30  C31  C32   180.00   0.0  0
 4GF  CONST_41  C27  N17  C13  N01     0.00   0.0  0
 4GF  CONST_42  N16  N17  C13  N01   180.00   0.0  0
 4GF  CONST_43  C15  C14  C13  N01   180.00   0.0  0
 4GF  CONST_44  N06  C05  C04  C02   180.00   0.0  0
 4GF  CONST_45  N07  C08  C04  C02   180.00   0.0  0
 4GF  CONST_46  N09  C08  C04  C02     0.00   0.0  0
 4GF  CONST_47  F33  C28  C27  N17     0.00   0.0  0
 4GF  CONST_48  F33  C28  C29  C30   180.00   0.0  0
 4GF  CONST_49  F33  C28  C27  C32   180.00   0.0  0
 4GF  CONST_50  H5   C12  N07  N06     0.00   0.0  0
 4GF  CONST_51  H4   C11  C12  N07   180.00   0.0  0
 4GF  CONST_52  H2   C05  N06  N07   180.00   0.0  0
 4GF  CONST_53  H3   C10  N09  C08   180.00   0.0  0
 4GF  CONST_54  H6   C14  C15  N16   180.00   0.0  0
 4GF  CONST_55  H26  C32  C27  N17     0.00   0.0  0
 4GF  CONST_56  H25  C31  C32  C27   180.00   0.0  0
 4GF  CONST_57  H24  C29  C28  C27   180.00   0.0  0
 4GF  CONST_58  C13  N01  C02  C04   180.00   0.0  0
 4GF  CONST_59  N17  C13  N01  C02   180.00   0.0  0
 4GF  CONST_60  C14  C13  N01  C02     0.00   0.0  0
 4GF  CONST_62  C13  N01  C02  O03     0.00   0.0  0
 4GF  Var_01    N21  C20  C19  C18   -57.57  30.0  1
 4GF  Var_02    N21  C22  C23  C18    57.57  30.0  1
 4GF  Var_03    C22  N21  C20  C19    58.57  30.0  1
 4GF  Var_04    C23  C22  N21  C20   -58.65  30.0  1
 4GF  Var_05    C35  C34  C30  C29  -146.48  30.0  3
 4GF  Var_06    C36  C35  C34  C30  -109.73  30.0  1
 4GF  Var_07    C05  C04  C02  N01    17.08  30.0  1
 4GF  Var_08    C26  C24  N21  C20   177.22  30.0  3
 4GF  Var_09    H21  C26  C24  N21  -174.06  30.0  3
 4GF  Var_10    H18  C25  C24  N21    53.34  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
 4GF  chir_01  C18  C15  C19  C23  negativ
 4GF  chir_02  C34  C30  C35  C36  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
 4GF  plan-1  N01  0.020
 4GF  plan-1  C13  0.020
 4GF  plan-1  C14  0.020
 4GF  plan-1  C15  0.020
 4GF  plan-1  N16  0.020
 4GF  plan-1  N17  0.020
 4GF  plan-1  C18  0.020
 4GF  plan-1  C27  0.020
 4GF  plan-1  H6   0.020
 4GF  plan-2  N17  0.020
 4GF  plan-2  C27  0.020
 4GF  plan-2  C28  0.020
 4GF  plan-2  C29  0.020
 4GF  plan-2  C30  0.020
 4GF  plan-2  C31  0.020
 4GF  plan-2  C32  0.020
 4GF  plan-2  F33  0.020
 4GF  plan-2  C34  0.020
 4GF  plan-2  H24  0.020
 4GF  plan-2  H25  0.020
 4GF  plan-2  H26  0.020
 4GF  plan-3  C02  0.020
 4GF  plan-3  C04  0.020
 4GF  plan-3  C05  0.020
 4GF  plan-3  N06  0.020
 4GF  plan-3  N07  0.020
 4GF  plan-3  C08  0.020
 4GF  plan-3  N09  0.020
 4GF  plan-3  C10  0.020
 4GF  plan-3  C11  0.020
 4GF  plan-3  C12  0.020
 4GF  plan-3  H2   0.020
 4GF  plan-3  H3   0.020
 4GF  plan-3  H4   0.020
 4GF  plan-3  H5   0.020
 4GF  plan-4  N01  0.020
 4GF  plan-4  C02  0.020
 4GF  plan-4  O03  0.020
 4GF  plan-4  C04  0.020
 4GF  plan-4  C13  0.020
 4GF  plan-4  H1   0.020

