# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 23:49:38 2020
#   Inital geometry file: a 232 line input string
#   Ligand name: (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CO)[C@H](O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-]
#
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
 6KF  6KF  '(2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)'  ligand  94  50  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6KF
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
 6KF  N1   N  N      0  -0.352    3.1263   2.8764   1.7991
 6KF  N3   N  N     -1  -0.217    4.4055   4.8056   1.4703
 6KF  C4   C  CH2    0  -0.508    4.0718   0.9029   0.6409
 6KF  C5   C  CR6    0   0.125    5.4132   1.5463   0.4437
 6KF  C6   C  CR16   0  -0.297    5.7907   2.0220  -0.8106
 6KF  C7   C  CR16   0  -0.239    7.0049   2.6683  -0.9876
 6KF  C8   C  CR16   0  -0.268    7.8611   2.8495   0.0920
 6KF  C10  C  CR16   0  -0.306    6.2801   1.7281   1.5168
 6KF  C13  C  CR16   0  -0.290    2.3753  -2.1446   1.2980
 6KF  C15  C  CR16   0  -0.282    1.9868  -2.1927  -1.0560
 6KF  C17  C  CR16   0  -0.241   -2.8795   3.9437  -2.4157
 6KF  C20  C  CR16   0  -0.314   -2.5430   1.2288  -2.8501
 6KF  C21  C  CR6    0   0.145   -3.5626   1.6625  -2.0067
 6KF  C22  C  CR16   0  -0.291   -3.7238   3.0299  -1.8021
 6KF  C24  C  CR16   0  -0.306    6.5870  -2.7133   0.3513
 6KF  C26  C  CR16   0  -0.268    8.2057  -4.0448  -0.8324
 6KF  C28  C  CR16   0  -0.311    5.8696  -4.1933  -1.3942
 6KF  C25  C  CR16   0  -0.240    7.9014  -3.1060   0.1448
 6KF  C27  C  CR16   0  -0.240    7.1840  -4.5856  -1.6022
 6KF  C23  C  CR6    0   0.085    5.5505  -3.2531  -0.4128
 6KF  C11  C  CR6    0   0.070    4.1547  -2.8290  -0.1901
 6KF  C16  C  CR16   0  -0.295    3.2831  -2.6315  -1.2633
 6KF  C12  C  CR16   0  -0.290    3.6720  -2.5939   1.0953
 6KF  C14  C  CR6    0   0.121    1.5145  -1.9275   0.2285
 6KF  C29  C  CH2    0  -0.538    0.1272  -1.3934   0.4524
 6KF  C30  C  CH1    0  -0.218   -0.1060  -0.0547  -0.2832
 6KF  C32  C  C      0   0.583    1.6246   1.2171   0.9183
 6KF  O33  O  O      0  -0.470    1.2336   0.9378   2.0350
 6KF  C34  C  CH1    0  -0.233    2.9427   1.9476   0.6867
 6KF  N2   N  N      1   0.361    3.8076   3.8596   1.5711
 6KF  C9   C  CR16   0  -0.235    7.4965   2.3756   1.3443
 6KF  C35  C  C      0   0.584   -1.4036   0.6367   0.1512
 6KF  O36  O  O      0  -0.454   -1.4339   1.7834   0.5497
 6KF  N37  N  NH1    0  -0.642   -2.4956  -0.1438   0.0206
 6KF  C38  C  CH1    0  -0.209   -3.8437   0.3462   0.1198
 6KF  C39  C  CH2    0  -0.527   -4.4218   0.6724  -1.2776
 6KF  C19  C  CR16   0  -0.237   -1.6889   2.1390  -3.4586
 6KF  C18  C  CR16   0  -0.268   -1.8535   3.4999  -3.2406
 6KF  C40  C  C      0   0.566   -4.7235  -0.7203   0.7634
 6KF  O41  O  O      0  -0.486   -4.4790  -1.9079   0.6097
 6KF  N42  N  NH1    0  -0.635   -5.7896  -0.2399   1.4177
 6KF  C43  C  CH1    0  -0.130   -6.8469  -1.0492   1.9994
 6KF  C44  C  CH3    0  -0.649   -6.9235  -0.8237   3.5043
 6KF  C45  C  CH1    0   0.079   -8.1945  -0.7662   1.3106
 6KF  O46  O  OH1    0  -0.666   -8.6120   0.5569   1.5837
 6KF  C47  C  CH1    0  -0.334   -8.2270  -1.0667  -0.1950
 6KF  C48  C  CH3    0  -0.649   -9.6040  -0.7395  -0.7728
 6KF  C49  C  CH2    0  -0.143   -7.8575  -2.5220  -0.4693
 6KF  O50  O  OH1    0  -0.674   -7.9640  -2.7759  -1.8530
 6KF  H2   H  HCH2   0   0.271    3.8622   0.1977  -0.1678
 6KF  H3   H  HCH2   0   0.268    4.0558   0.3306   1.5699
 6KF  H4   H  HCR6   0   0.248    5.1270   1.8878  -1.6576
 6KF  H5   H  HCR6   0   0.255    7.2849   3.0301  -1.9687
 6KF  H6   H  HCR6   0   0.254    8.8080   3.3560  -0.0449
 6KF  H7   H  HCR6   0   0.249    5.9985   1.3646   2.4980
 6KF  H9   H  HCR6   0   0.250    1.3409  -2.0456  -1.9140
 6KF  H10  H  HCR6   0   0.252   -3.0213   5.0038  -2.2480
 6KF  H11  H  HCR6   0   0.250   -2.4148   0.1681  -3.0336
 6KF  H12  H  HCR6   0   0.244   -4.5178   3.3843  -1.1544
 6KF  H14  H  HCR6   0   0.257    9.2309  -4.3518  -0.9935
 6KF  H15  H  HCR6   0   0.253    5.0830  -4.6377  -1.9917
 6KF  H16  H  HCR6   0   0.257    8.6900  -2.6717   0.7457
 6KF  H17  H  HCR6   0   0.257    7.4077  -5.3209  -2.3645
 6KF  H18  H  HCR6   0   0.252    3.6283  -2.7979  -2.2762
 6KF  H19  H  HCR6   0   0.251    4.3137  -2.7580   1.9526
 6KF  H20  H  HCH2   0   0.267   -0.6028  -2.1177   0.0823
 6KF  H21  H  HCH2   0   0.271   -0.0582  -1.2798   1.5191
 6KF  H22  H  HCH1   0   0.296   -0.2296  -0.2788  -1.3463
 6KF  H24  H  HCH1   0   0.292    2.9148   2.4895  -0.2652
 6KF  H25  H  HCR6   0   0.254    8.1589   2.5102   2.1898
 6KF  H26  H  HNH1   0   0.399   -2.3904  -1.0729  -0.3575
 6KF  H27  H  HCH1   0   0.292   -3.8354   1.2531   0.7258
 6KF  H28  H  HCH2   0   0.263   -5.4384   1.0561  -1.1614
 6KF  H29  H  HCH2   0   0.265   -4.4895  -0.2564  -1.8497
 6KF  H30  H  HCR6   0   0.252   -0.8973   1.7839  -4.1063
 6KF  H31  H  HCR6   0   0.253   -1.1902   4.2111  -3.7159
 6KF  H32  H  HNH1   0   0.398   -5.8317   0.7553   1.5790
 6KF  H33  H  HCH1   0   0.261   -6.5820  -2.0930   1.8308
 6KF  H34  H  HCH3   0   0.230   -7.1401   0.2164   3.7472
 6KF  H35  H  HCH3   0   0.234   -7.7104  -1.4409   3.9392
 6KF  H36  H  HCH3   0   0.240   -5.9813  -1.0965   3.9787
 6KF  H37  H  HCH1   0   0.226   -8.9317  -1.4151   1.7986
 6KF  H38  H  HOH1   0   0.443   -8.2001   1.1528   0.9495
 6KF  H39  H  HCH1   0   0.227   -7.4805  -0.4290  -0.6897
 6KF  H40  H  HCH3   0   0.214  -10.3802  -1.3395  -0.2908
 6KF  H41  H  HCH3   0   0.229   -9.8646   0.3088  -0.6350
 6KF  H42  H  HCH3   0   0.237   -9.6418  -0.9421  -1.8414
 6KF  H43  H  HCH2   0   0.213   -6.8388  -2.7245  -0.1261
 6KF  H44  H  HCH2   0   0.189   -8.5290  -3.1730   0.1100
 6KF  H45  H  HOH1   0   0.454   -7.7085  -3.6898  -2.0057
 6KF  N31  N  NH1    0  -0.636    1.0146   0.8429  -0.2159
 6KF  H8   H  HCR6   0   0.251    2.0333  -1.9501   2.3069
 6KF  H13  H  HCR6   0   0.248    6.3700  -1.9626   1.1019
 6KF  H23  H  HNH1   0   0.407    1.3900   1.1652  -1.0919

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
 6KF  C47  C45  single    1.536  0.020  1.536
 6KF  C47  C49  single    1.526  0.020  1.526
 6KF  C47  C48  single    1.529  0.020  1.529
 6KF  C45  O46  single    1.414  0.020  1.414
 6KF  C45  C43  single    1.540  0.020  1.540
 6KF  C49  O50  single    1.411  0.020  1.411
 6KF  C44  C43  single    1.524  0.020  1.524
 6KF  C43  N42  single    1.453  0.020  1.453
 6KF  N42  C40  single    1.340  0.020  1.340
 6KF  O41  C40  double    1.222  0.020  1.222
 6KF  C40  C38  single    1.525  0.020  1.525
 6KF  C38  C39  single    1.547  0.020  1.547
 6KF  C38  N37  single    1.438  0.020  1.438
 6KF  C39  C21  single    1.500  0.020  1.500
 6KF  C20  C21  aromatic  1.392  0.020  1.392
 6KF  C20  C19  aromatic  1.389  0.020  1.389
 6KF  C21  C22  aromatic  1.392  0.020  1.392
 6KF  N37  C35  single    1.349  0.020  1.349
 6KF  C19  C18  aromatic  1.388  0.020  1.388
 6KF  O36  C35  double    1.214  0.020  1.214
 6KF  C35  C30  single    1.533  0.020  1.533
 6KF  C22  C17  aromatic  1.387  0.020  1.387
 6KF  C29  C30  single    1.545  0.020  1.545
 6KF  C29  C14  single    1.503  0.020  1.503
 6KF  C18  C17  aromatic  1.389  0.020  1.389
 6KF  C30  N31  single    1.437  0.020  1.437
 6KF  C13  C14  aromatic  1.390  0.020  1.390
 6KF  C13  C12  aromatic  1.387  0.020  1.387
 6KF  C14  C15  aromatic  1.394  0.020  1.394
 6KF  N31  C32  single    1.341  0.020  1.341
 6KF  C12  C11  aromatic  1.393  0.020  1.393
 6KF  C15  C16  aromatic  1.384  0.020  1.384
 6KF  O33  C32  double    1.216  0.020  1.216
 6KF  C32  C34  single    1.525  0.020  1.525
 6KF  C11  C16  aromatic  1.397  0.020  1.397
 6KF  C11  C23  single    1.476  0.020  1.476
 6KF  C23  C24  aromatic  1.396  0.020  1.396
 6KF  C23  C28  aromatic  1.396  0.020  1.396
 6KF  C34  C4   single    1.539  0.020  1.539
 6KF  C34  N1   single    1.461  0.020  1.461
 6KF  C4   C5   single    1.501  0.020  1.501
 6KF  C24  C25  aromatic  1.387  0.020  1.387
 6KF  C28  C27  aromatic  1.387  0.020  1.387
 6KF  N3   N2   double    1.124  0.020  1.124
 6KF  N2   N1   double    1.218  0.020  1.218
 6KF  C25  C26  aromatic  1.389  0.020  1.389
 6KF  C27  C26  aromatic  1.389  0.020  1.389
 6KF  C5   C10  aromatic  1.392  0.020  1.392
 6KF  C5   C6   aromatic  1.393  0.020  1.393
 6KF  C10  C9   aromatic  1.389  0.020  1.389
 6KF  C6   C7   aromatic  1.387  0.020  1.387
 6KF  C9   C8   aromatic  1.388  0.020  1.388
 6KF  C7   C8   aromatic  1.390  0.020  1.390
 6KF  C4   H2   single    0.970  0.020  1.090
 6KF  C4   H3   single    0.970  0.020  1.090
 6KF  C6   H4   single    0.930  0.020  1.080
 6KF  C7   H5   single    0.930  0.020  1.080
 6KF  C8   H6   single    0.930  0.020  1.080
 6KF  C10  H7   single    0.930  0.020  1.080
 6KF  C13  H8   single    0.930  0.020  1.080
 6KF  C15  H9   single    0.930  0.020  1.080
 6KF  C17  H10  single    0.930  0.020  1.080
 6KF  C20  H11  single    0.930  0.020  1.080
 6KF  C22  H12  single    0.930  0.020  1.080
 6KF  C24  H13  single    0.930  0.020  1.080
 6KF  C26  H14  single    0.930  0.020  1.080
 6KF  C28  H15  single    0.930  0.020  1.080
 6KF  C25  H16  single    0.930  0.020  1.080
 6KF  C27  H17  single    0.930  0.020  1.080
 6KF  C16  H18  single    0.930  0.020  1.080
 6KF  C12  H19  single    0.930  0.020  1.080
 6KF  C29  H20  single    0.970  0.020  1.090
 6KF  C29  H21  single    0.970  0.020  1.090
 6KF  C30  H22  single    0.970  0.020  1.090
 6KF  N31  H23  single    0.860  0.020  1.020
 6KF  C34  H24  single    0.970  0.020  1.090
 6KF  C9   H25  single    0.930  0.020  1.080
 6KF  N37  H26  single    0.860  0.020  1.020
 6KF  C38  H27  single    0.970  0.020  1.090
 6KF  C39  H28  single    0.970  0.020  1.090
 6KF  C39  H29  single    0.970  0.020  1.090
 6KF  C19  H30  single    0.930  0.020  1.080
 6KF  C18  H31  single    0.930  0.020  1.080
 6KF  N42  H32  single    0.860  0.020  1.020
 6KF  C43  H33  single    0.970  0.020  1.090
 6KF  C44  H34  single    0.970  0.020  1.090
 6KF  C44  H35  single    0.970  0.020  1.090
 6KF  C44  H36  single    0.970  0.020  1.090
 6KF  C45  H37  single    0.970  0.020  1.090
 6KF  O46  H38  single    0.850  0.020  0.980
 6KF  C47  H39  single    0.970  0.020  1.090
 6KF  C48  H40  single    0.970  0.020  1.090
 6KF  C48  H41  single    0.970  0.020  1.090
 6KF  C48  H42  single    0.970  0.020  1.090
 6KF  C49  H43  single    0.970  0.020  1.090
 6KF  C49  H44  single    0.970  0.020  1.090
 6KF  O50  H45  single    0.850  0.020  0.980

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
 6KF  N2   N1   C34  116.17  3.000
 6KF  H3   C4   H2   106.78  3.000
 6KF  H3   C4   C34  108.66  3.000
 6KF  H2   C4   C34  108.62  3.000
 6KF  H3   C4   C5   110.48  3.000
 6KF  H2   C4   C5   110.53  3.000
 6KF  C34  C4   C5   111.63  3.000
 6KF  C10  C5   C6   118.73  3.000
 6KF  C6   C5   C4   120.45  3.000
 6KF  C10  C5   C4   120.77  3.000
 6KF  H4   C6   C7   119.59  3.000
 6KF  H4   C6   C5   119.67  3.000
 6KF  C7   C6   C5   120.74  3.000
 6KF  H5   C7   C8   120.07  3.000
 6KF  H5   C7   C6   119.87  3.000
 6KF  C8   C7   C6   120.07  3.000
 6KF  H6   C8   C9   120.24  3.000
 6KF  H6   C8   C7   120.12  3.000
 6KF  C9   C8   C7   119.64  3.000
 6KF  H7   C10  C9   119.77  3.000
 6KF  H7   C10  C5   119.51  3.000
 6KF  C9   C10  C5   120.72  3.000
 6KF  H8   C13  C14  119.55  3.000
 6KF  H8   C13  C12  119.31  3.000
 6KF  C14  C13  C12  121.13  3.000
 6KF  H9   C15  C14  120.11  3.000
 6KF  H9   C15  C16  118.85  3.000
 6KF  C14  C15  C16  121.04  3.000
 6KF  H10  C17  C18  120.10  3.000
 6KF  H10  C17  C22  119.79  3.000
 6KF  C18  C17  C22  120.11  3.000
 6KF  H11  C20  C19  119.63  3.000
 6KF  H11  C20  C21  119.59  3.000
 6KF  C19  C20  C21  120.78  3.000
 6KF  C39  C21  C22  120.71  3.000
 6KF  C22  C21  C20  118.67  3.000
 6KF  C39  C21  C20  120.55  3.000
 6KF  H12  C22  C21  119.59  3.000
 6KF  H12  C22  C17  119.64  3.000
 6KF  C21  C22  C17  120.77  3.000
 6KF  H13  C24  C23  119.89  3.000
 6KF  H13  C24  C25  119.27  3.000
 6KF  C23  C24  C25  120.83  3.000
 6KF  H14  C26  C27  120.26  3.000
 6KF  H14  C26  C25  120.27  3.000
 6KF  C27  C26  C25  119.47  3.000
 6KF  H15  C28  C23  119.88  3.000
 6KF  H15  C28  C27  119.29  3.000
 6KF  C23  C28  C27  120.82  3.000
 6KF  H16  C25  C26  120.15  3.000
 6KF  H16  C25  C24  119.61  3.000
 6KF  C26  C25  C24  120.25  3.000
 6KF  H17  C27  C28  119.57  3.000
 6KF  H17  C27  C26  120.18  3.000
 6KF  C28  C27  C26  120.25  3.000
 6KF  C11  C23  C28  121.05  3.000
 6KF  C28  C23  C24  118.39  3.000
 6KF  C11  C23  C24  120.56  3.000
 6KF  C12  C11  C16  117.97  3.000
 6KF  C16  C11  C23  120.99  3.000
 6KF  C12  C11  C23  121.03  3.000
 6KF  H18  C16  C11  119.88  3.000
 6KF  H18  C16  C15  119.16  3.000
 6KF  C11  C16  C15  120.94  3.000
 6KF  H19  C12  C11  119.96  3.000
 6KF  H19  C12  C13  119.15  3.000
 6KF  C11  C12  C13  120.89  3.000
 6KF  C29  C14  C15  121.16  3.000
 6KF  C15  C14  C13  118.00  3.000
 6KF  C29  C14  C13  120.82  3.000
 6KF  H21  C29  H20  106.69  3.000
 6KF  H21  C29  C30  110.51  3.000
 6KF  H20  C29  C30  108.19  3.000
 6KF  H21  C29  C14  109.89  3.000
 6KF  H20  C29  C14  109.30  3.000
 6KF  C30  C29  C14  112.09  3.000
 6KF  H22  C30  C35  105.79  3.000
 6KF  H22  C30  N31  105.17  3.000
 6KF  C35  C30  N31  111.41  3.000
 6KF  H22  C30  C29  107.60  3.000
 6KF  N31  C30  C29  113.65  3.000
 6KF  C35  C30  C29  112.55  3.000
 6KF  C34  C32  O33  121.84  3.000
 6KF  C34  C32  N31  113.48  3.000
 6KF  O33  C32  N31  124.50  3.000
 6KF  H24  C34  C32  110.30  3.000
 6KF  H24  C34  C4   109.18  3.000
 6KF  C32  C34  C4   108.27  3.000
 6KF  H24  C34  N1   110.51  3.000
 6KF  C4   C34  N1   111.23  3.000
 6KF  C32  C34  N1   107.32  3.000
 6KF  N3   N2   N1   173.86  3.000
 6KF  H25  C9   C10  119.80  3.000
 6KF  H25  C9   C8   120.11  3.000
 6KF  C10  C9   C8   120.09  3.000
 6KF  N37  C35  O36  123.92  3.000
 6KF  O36  C35  C30  122.68  3.000
 6KF  N37  C35  C30  113.39  3.000
 6KF  H26  N37  C38  115.95  3.000
 6KF  H26  N37  C35  119.01  3.000
 6KF  C38  N37  C35  123.73  3.000
 6KF  H27  C38  C40  110.57  3.000
 6KF  H27  C38  C39  109.23  3.000
 6KF  C40  C38  C39  108.24  3.000
 6KF  H27  C38  N37  108.34  3.000
 6KF  C39  C38  N37  111.09  3.000
 6KF  C40  C38  N37  109.37  3.000
 6KF  H29  C39  H28  107.24  3.000
 6KF  H29  C39  C38  108.47  3.000
 6KF  H28  C39  C38  109.00  3.000
 6KF  H29  C39  C21  110.00  3.000
 6KF  H28  C39  C21  110.66  3.000
 6KF  C38  C39  C21  111.36  3.000
 6KF  H30  C19  C18  120.15  3.000
 6KF  H30  C19  C20  119.79  3.000
 6KF  C18  C19  C20  120.06  3.000
 6KF  H31  C18  C19  120.17  3.000
 6KF  H31  C18  C17  120.23  3.000
 6KF  C19  C18  C17  119.60  3.000
 6KF  N42  C40  O41  124.68  3.000
 6KF  O41  C40  C38  120.73  3.000
 6KF  N42  C40  C38  114.48  3.000
 6KF  H32  N42  C43  117.07  3.000
 6KF  H32  N42  C40  117.70  3.000
 6KF  C43  N42  C40  125.08  3.000
 6KF  H33  C43  C45  108.63  3.000
 6KF  H33  C43  C44  107.86  3.000
 6KF  C45  C43  C44  111.75  3.000
 6KF  H33  C43  N42  107.14  3.000
 6KF  C44  C43  N42  110.46  3.000
 6KF  C45  C43  N42  110.82  3.000
 6KF  H36  C44  H35  107.98  3.000
 6KF  H36  C44  H34  108.28  3.000
 6KF  H35  C44  H34  107.93  3.000
 6KF  H36  C44  C43  110.46  3.000
 6KF  H35  C44  C43  110.27  3.000
 6KF  H34  C44  C43  111.80  3.000
 6KF  H37  C45  C47  107.83  3.000
 6KF  H37  C45  O46  105.62  3.000
 6KF  C47  C45  O46  111.48  3.000
 6KF  H37  C45  C43  106.29  3.000
 6KF  O46  C45  C43  110.12  3.000
 6KF  C47  C45  C43  114.91  3.000
 6KF  H38  O46  C45  109.00  3.000
 6KF  H39  C47  C49  107.92  3.000
 6KF  H39  C47  C48  108.51  3.000
 6KF  C49  C47  C48  110.74  3.000
 6KF  H39  C47  C45  108.26  3.000
 6KF  C48  C47  C45  110.35  3.000
 6KF  C49  C47  C45  110.96  3.000
 6KF  H42  C48  H41  107.17  3.000
 6KF  H42  C48  H40  107.83  3.000
 6KF  H41  C48  H40  107.62  3.000
 6KF  H42  C48  C47  111.26  3.000
 6KF  H41  C48  C47  111.94  3.000
 6KF  H40  C48  C47  110.82  3.000
 6KF  H44  C49  H43  107.07  3.000
 6KF  H44  C49  O50  111.34  3.000
 6KF  H43  C49  O50  110.16  3.000
 6KF  H44  C49  C47  108.77  3.000
 6KF  H43  C49  C47  110.22  3.000
 6KF  O50  C49  C47  109.25  3.000
 6KF  H45  O50  C49  107.87  3.000
 6KF  H23  N31  C32  118.50  3.000
 6KF  H23  N31  C30  116.76  3.000
 6KF  C32  N31  C30  124.64  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
 6KF  CONST_01  C8   C9   C10  C5     0.00   0.0  0
 6KF  CONST_02  C8   C7   C6   C5     0.00   0.0  0
 6KF  CONST_03  C9   C10  C5   C6     0.00   0.0  0
 6KF  CONST_04  C9   C8   C7   C6     0.00   0.0  0
 6KF  CONST_05  C10  C5   C6   C7     0.00   0.0  0
 6KF  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 6KF  CONST_07  C16  C15  C14  C13    0.00   0.0  0
 6KF  CONST_08  C16  C11  C12  C13    0.00   0.0  0
 6KF  CONST_09  C23  C11  C12  C13  180.00   0.0  0
 6KF  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 6KF  CONST_11  C12  C11  C16  C15    0.00   0.0  0
 6KF  CONST_12  C23  C11  C16  C15  180.00   0.0  0
 6KF  CONST_13  C20  C21  C22  C17    0.00   0.0  0
 6KF  CONST_14  C20  C19  C18  C17    0.00   0.0  0
 6KF  CONST_15  C18  C19  C20  C21    0.00   0.0  0
 6KF  CONST_16  C18  C17  C22  C21    0.00   0.0  0
 6KF  CONST_17  C19  C20  C21  C22    0.00   0.0  0
 6KF  CONST_18  C19  C18  C17  C22    0.00   0.0  0
 6KF  CONST_21  C27  C28  C23  C24    0.00   0.0  0
 6KF  CONST_22  C27  C26  C25  C24    0.00   0.0  0
 6KF  CONST_23  C23  C24  C25  C26    0.00   0.0  0
 6KF  CONST_24  C23  C28  C27  C26    0.00   0.0  0
 6KF  CONST_27  C25  C24  C23  C28    0.00   0.0  0
 6KF  CONST_28  C25  C26  C27  C28    0.00   0.0  0
 6KF  CONST_29  C11  C23  C24  C25  180.00   0.0  0
 6KF  CONST_30  C11  C23  C28  C27  180.00   0.0  0
 6KF  CONST_31  C14  C13  C12  C11    0.00   0.0  0
 6KF  CONST_32  C14  C15  C16  C11    0.00   0.0  0
 6KF  CONST_33  C9   C10  C5   C4   180.00   0.0  0
 6KF  CONST_34  C7   C6   C5   C4   180.00   0.0  0
 6KF  CONST_35  C39  C21  C22  C17  180.00   0.0  0
 6KF  CONST_36  C29  C14  C15  C16  180.00   0.0  0
 6KF  CONST_37  C29  C14  C13  C12  180.00   0.0  0
 6KF  CONST_38  C19  C20  C21  C39  180.00   0.0  0
 6KF  CONST_39  H25  C9   C10  C5   180.00   0.0  0
 6KF  CONST_40  H5   C7   C6   C5   180.00   0.0  0
 6KF  CONST_41  H7   C10  C5   C6   180.00   0.0  0
 6KF  CONST_42  H6   C8   C7   C6   180.00   0.0  0
 6KF  CONST_43  H4   C6   C7   C8   180.00   0.0  0
 6KF  CONST_44  H9   C15  C14  C13  180.00   0.0  0
 6KF  CONST_45  H8   C13  C14  C15  180.00   0.0  0
 6KF  CONST_46  H30  C19  C18  C17  180.00   0.0  0
 6KF  CONST_47  H12  C22  C21  C20  180.00   0.0  0
 6KF  CONST_48  H31  C18  C19  C20  180.00   0.0  0
 6KF  CONST_49  H10  C17  C22  C21  180.00   0.0  0
 6KF  CONST_50  H11  C20  C21  C22  180.00   0.0  0
 6KF  CONST_51  H15  C28  C23  C24  180.00   0.0  0
 6KF  CONST_52  H14  C26  C25  C24  180.00   0.0  0
 6KF  CONST_53  H13  C24  C25  C26  180.00   0.0  0
 6KF  CONST_54  H17  C27  C26  C25  180.00   0.0  0
 6KF  CONST_55  H16  C25  C26  C27  180.00   0.0  0
 6KF  CONST_56  H19  C12  C11  C23    0.00   0.0  0
 6KF  CONST_57  H18  C16  C11  C23    0.00   0.0  0
 6KF  CONST_58  C38  N37  C35  C30  180.00   0.0  0
 6KF  CONST_59  O33  C32  N31  C30    0.00   0.0  0
 6KF  CONST_60  C34  C32  N31  C30  180.00   0.0  0
 6KF  CONST_61  C38  N37  C35  O36    0.00   0.0  0
 6KF  CONST_62  C43  N42  C40  C38  180.00   0.0  0
 6KF  CONST_63  C43  N42  C40  O41    0.00   0.0  0
 6KF  CONST_64  H26  N37  C35  C30    0.00   0.0  0
 6KF  CONST_65  H23  N31  C32  O33  180.00   0.0  0
 6KF  CONST_66  H32  N42  C40  C38    0.00   0.0  0
 6KF  Var_01    C34  C4   C5   C6   -76.06  30.0  2
 6KF  Var_02    C30  C29  C14  C13  120.37  30.0  1
 6KF  Var_03    C38  C39  C21  C20   91.63  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
 6KF  chir_01  C30  C35  C29  N31  positiv
 6KF  chir_02  C34  N1   C32  C4   positiv
 6KF  chir_03  C38  N37  C39  C40  negativ
 6KF  chir_04  C43  N42  C44  C45  negativ
 6KF  chir_05  C45  O46  C43  C47  positiv
 6KF  chir_06  C47  C45  C49  C48  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
 6KF  plan-1  C4   0.020
 6KF  plan-1  C5   0.020
 6KF  plan-1  C6   0.020
 6KF  plan-1  C7   0.020
 6KF  plan-1  C8   0.020
 6KF  plan-1  C10  0.020
 6KF  plan-1  C9   0.020
 6KF  plan-1  H4   0.020
 6KF  plan-1  H5   0.020
 6KF  plan-1  H6   0.020
 6KF  plan-1  H7   0.020
 6KF  plan-1  H25  0.020
 6KF  plan-2  N1   0.020
 6KF  plan-2  N3   0.020
 6KF  plan-2  C34  0.020
 6KF  plan-2  N2   0.020
 6KF  plan-3  C13  0.020
 6KF  plan-3  C15  0.020
 6KF  plan-3  C23  0.020
 6KF  plan-3  C11  0.020
 6KF  plan-3  C16  0.020
 6KF  plan-3  C12  0.020
 6KF  plan-3  C14  0.020
 6KF  plan-3  C29  0.020
 6KF  plan-3  H9   0.020
 6KF  plan-3  H18  0.020
 6KF  plan-3  H19  0.020
 6KF  plan-3  H8   0.020
 6KF  plan-4  C17  0.020
 6KF  plan-4  C20  0.020
 6KF  plan-4  C21  0.020
 6KF  plan-4  C22  0.020
 6KF  plan-4  C39  0.020
 6KF  plan-4  C19  0.020
 6KF  plan-4  C18  0.020
 6KF  plan-4  H10  0.020
 6KF  plan-4  H11  0.020
 6KF  plan-4  H12  0.020
 6KF  plan-4  H30  0.020
 6KF  plan-4  H31  0.020
 6KF  plan-5  C24  0.020
 6KF  plan-5  C26  0.020
 6KF  plan-5  C28  0.020
 6KF  plan-5  C25  0.020
 6KF  plan-5  C27  0.020
 6KF  plan-5  C23  0.020
 6KF  plan-5  C11  0.020
 6KF  plan-5  H14  0.020
 6KF  plan-5  H15  0.020
 6KF  plan-5  H16  0.020
 6KF  plan-5  H17  0.020
 6KF  plan-5  H13  0.020
 6KF  plan-6  C30  0.020
 6KF  plan-6  C32  0.020
 6KF  plan-6  O33  0.020
 6KF  plan-6  C34  0.020
 6KF  plan-6  N31  0.020
 6KF  plan-6  H23  0.020
 6KF  plan-7  C30  0.020
 6KF  plan-7  C35  0.020
 6KF  plan-7  O36  0.020
 6KF  plan-7  N37  0.020
 6KF  plan-7  C38  0.020
 6KF  plan-7  H26  0.020
 6KF  plan-8  C38  0.020
 6KF  plan-8  C40  0.020
 6KF  plan-8  O41  0.020
 6KF  plan-8  N42  0.020
 6KF  plan-8  C43  0.020
 6KF  plan-8  H32  0.020

