# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 04:37:53 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])[C@@H](O)[C@H](C)CO
#
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
 6KG  6KG  Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide  ligand  102  48  .  2022-07-23  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_6KG
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
 6KG  C4   C  CR16   0  -0.266   7.3580   3.7404   2.4648
 6KG  C5   C  CR16   0  -0.235   6.6838   4.3649   1.4244
 6KG  C6   C  CR16   0  -0.305   5.5904   3.7461   0.8335
 6KG  C7   C  CH2    0  -0.532   4.0236   1.7975   0.5828
 6KG  C8   C  CH1    0  -0.241   4.5378   0.7464  -0.4235
 6KG  C15  C  CH1    0  -0.235   1.3247  -1.1518  -0.7904
 6KG  C17  C  CH2    0  -0.404   1.8700  -3.6237  -1.0560
 6KG  C20  C  CH2    0  -0.431   1.9371  -7.4979  -1.2720
 6KG  C21  C  CH2    0  -0.429   2.2367  -7.8070   0.1910
 6KG  C22  C  CH2    0  -0.428   1.4955  -6.8454   1.1126
 6KG  C24  C  C      0   0.580   0.3572  -0.1859  -0.1016
 6KG  C28  C  CH2    0  -0.525  -1.9752   2.1503  -1.0937
 6KG  C2   C  CR16   0  -0.294   5.8359   1.8829   2.3212
 6KG  C3   C  CR16   0  -0.238   6.9286   2.4979   2.9148
 6KG  C1   C  CR6    0   0.117   5.1567   2.4978   1.2717
 6KG  N9   N  N      0  -0.351   5.4257   1.3440  -1.4133
 6KG  N10  N  N      1   0.361   6.6043   1.4044  -1.1123
 6KG  N11  N  N     -1  -0.216   7.7117   1.4985  -0.9481
 6KG  C12  C  C      0   0.581   3.3371   0.1783  -1.1691
 6KG  O13  O  O      0  -0.461   2.9903   0.5952  -2.2571
 6KG  N14  N  NH1    0  -0.628   2.6799  -0.7749  -0.4817
 6KG  C16  C  CH2    0  -0.441   1.0318  -2.5802  -0.3282
 6KG  C18  C  CH1    0  -0.227   1.5100  -5.0650  -0.6949
 6KG  C19  C  CH2    0  -0.413   2.2512  -6.0434  -1.6069
 6KG  C23  C  CH2    0  -0.423   1.8047  -5.3904   0.7709
 6KG  N26  N  NH1    0  -0.628  -0.7915   0.0137  -0.7674
 6KG  C27  C  CH1    0  -0.216  -1.8656   0.8383  -0.2890
 6KG  C29  C  CR6    0   0.152  -0.7447   2.9993  -0.9583
 6KG  C30  C  CR16   0  -0.308  -0.6477   3.9365   0.0680
 6KG  C31  C  CR16   0  -0.240   0.4917   4.7141   0.2166
 6KG  C32  C  CR16   0  -0.275   1.5567   4.5625  -0.6624
 6KG  C33  C  CR16   0  -0.233   1.4746   3.6253  -1.6831
 6KG  C34  C  CR16   0  -0.294   0.3312   2.8509  -1.8288
 6KG  C35  C  C      0   0.568  -3.1847   0.0774  -0.3999
 6KG  O36  O  O      0  -0.486  -3.3655  -0.7453  -1.2846
 6KG  N37  N  NH1    0  -0.639  -4.1082   0.4441   0.5005
 6KG  C38  C  CH1    0  -0.133  -5.4606  -0.0817   0.5797
 6KG  C39  C  CH2    0  -0.382  -5.6239  -0.8487   1.8952
 6KG  C40  C  CH1    0  -0.256  -6.9891  -1.4964   2.1346
 6KG  C42  C  CH3    0  -0.661  -7.3812  -2.4519   1.0116
 6KG  C41  C  CH3    0  -0.648  -6.9765  -2.2282   3.4739
 6KG  C43  C  CH1    0   0.064  -6.4922   1.0490   0.4158
 6KG  O44  O  OH1    0  -0.665  -6.4477   1.9171   1.5305
 6KG  C45  C  CH1    0  -0.322  -6.3978   1.8233  -0.9087
 6KG  C48  C  CH3    0  -0.650  -7.4787   2.9022  -0.9672
 6KG  C46  C  CH2    0  -0.145  -6.5112   0.8758  -2.0992
 6KG  O47  O  OH1    0  -0.671  -6.5084   1.6262  -3.2933
 6KG  H1   H  HCR6   0   0.255   8.2106   4.2216   2.9264
 6KG  H2   H  HCR6   0   0.256   7.0078   5.3357   1.0721
 6KG  H3   H  HCR6   0   0.244   5.0698   4.2384   0.0202
 6KG  H4   H  HCH2   0   0.286   3.3967   2.5142   0.0495
 6KG  H5   H  HCH2   0   0.269   3.3790   1.2960   1.3076
 6KG  H6   H  HCH1   0   0.296   5.0460  -0.0555   0.1236
 6KG  H7   H  HCH1   0   0.275   1.1957  -1.1006  -1.8738
 6KG  H8   H  HCH2   0   0.223   1.7391  -3.4865  -2.1350
 6KG  H9   H  HCH2   0   0.219   2.9334  -3.4613  -0.8529
 6KG  H10  H  HCH2   0   0.224   2.5053  -8.1645  -1.9256
 6KG  H11  H  HCH2   0   0.207   0.8788  -7.6954  -1.4743
 6KG  H12  H  HCH2   0   0.224   1.9672  -8.8402   0.4239
 6KG  H13  H  HCH2   0   0.206   3.3149  -7.7200   0.3664
 6KG  H14  H  HCH2   0   0.207   0.4169  -7.0156   1.0218
 6KG  H15  H  HCH2   0   0.224   1.7517  -7.0448   2.1562
 6KG  H17  H  HCH2   0   0.263  -2.8492   2.7030  -0.7414
 6KG  H18  H  HCR6   0   0.251   5.5077   0.9126   2.6769
 6KG  H19  H  HCR6   0   0.255   7.4456   2.0074   3.7296
 6KG  H21  H  HNH1   0   0.400   3.0117  -1.0067   0.4428
 6KG  H22  H  HCH2   0   0.242   1.1824  -2.6445   0.7534
 6KG  H23  H  HCH2   0   0.245  -0.0287  -2.7824  -0.5039
 6KG  H24  H  HCH1   0   0.205   0.4318  -5.1977  -0.8636
 6KG  H25  H  HCH2   0   0.203   3.3306  -5.8733  -1.5081
 6KG  H26  H  HCH2   0   0.223   2.0011  -5.8365  -2.6515
 6KG  H27  H  HCH2   0   0.228   1.2342  -4.7334   1.4318
 6KG  H28  H  HCH2   0   0.204   2.8637  -5.1846   0.9701
 6KG  H29  H  HNH1   0   0.400  -0.9167  -0.4214  -1.6685
 6KG  H30  H  HCH1   0   0.292  -1.6580   1.0805   0.7544
 6KG  H31  H  HCR6   0   0.244  -1.4757   4.0651   0.7566
 6KG  H32  H  HCR6   0   0.252   0.5459   5.4423   1.0156
 6KG  H33  H  HCR6   0   0.250   2.4441   5.1733  -0.5522
 6KG  H34  H  HCR6   0   0.249   2.3023   3.4907  -2.3666
 6KG  H35  H  HCR6   0   0.240   0.2797   2.1245  -2.6302
 6KG  H36  H  HNH1   0   0.396  -3.8119   1.0510   1.2502
 6KG  H37  H  HCH1   0   0.258  -5.5767  -0.7802  -0.2487
 6KG  H38  H  HCH2   0   0.227  -4.8598  -1.6333   1.9169
 6KG  H39  H  HCH2   0   0.226  -5.4022  -0.1760   2.7288
 6KG  H40  H  HCH1   0   0.224  -7.7497  -0.7109   2.2022
 6KG  H41  H  HCH3   0   0.231  -8.3281  -2.9460   1.2340
 6KG  H42  H  HCH3   0   0.223  -7.5016  -1.9452   0.0527
 6KG  H43  H  HCH3   0   0.218  -6.6236  -3.2291   0.8815
 6KG  H44  H  HCH3   0   0.214  -6.2501  -3.0447   3.4687
 6KG  H45  H  HCH3   0   0.225  -6.7153  -1.5563   4.2937
 6KG  H46  H  HCH3   0   0.226  -7.9547  -2.6576   3.6966
 6KG  H47  H  HCH1   0   0.230  -7.4835   0.5821   0.4464
 6KG  H48  H  HOH1   0   0.443  -5.7443   2.5618   1.4002
 6KG  H49  H  HCH1   0   0.227  -5.4149   2.3128  -0.9553
 6KG  H50  H  HCH3   0   0.214  -8.4757   2.4544  -0.9503
 6KG  H51  H  HCH3   0   0.229  -7.4080   3.5857  -0.1231
 6KG  H52  H  HCH3   0   0.236  -7.3969   3.4979  -1.8742
 6KG  H53  H  HCH2   0   0.214  -5.6812   0.1631  -2.0987
 6KG  H54  H  HCH2   0   0.186  -7.4378   0.2894  -1.9984
 6KG  H55  H  HOH1   0   0.453  -6.5464   1.0097  -4.0296
 6KG  O25  O  O      0  -0.474   0.6157   0.3046   0.9837
 6KG  H16  H  HCH2   0   0.265  -2.1597   1.9054  -2.1429

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
 6KG  C5   C4   aromatic  1.388  0.020  1.388
 6KG  C5   C6   aromatic  1.388  0.020  1.388
 6KG  C4   C3   aromatic  1.389  0.020  1.389
 6KG  C6   C1   aromatic  1.392  0.020  1.392
 6KG  C3   C2   aromatic  1.387  0.020  1.387
 6KG  C1   C2   aromatic  1.393  0.020  1.393
 6KG  C1   C7   single    1.500  0.020  1.500
 6KG  C7   C8   single    1.543  0.020  1.543
 6KG  C22  C21  single    1.524  0.020  1.524
 6KG  C22  C23  single    1.526  0.020  1.526
 6KG  C21  C20  single    1.525  0.020  1.525
 6KG  O13  C12  double    1.216  0.020  1.216
 6KG  C23  C18  single    1.530  0.020  1.530
 6KG  C8   C12  single    1.523  0.020  1.523
 6KG  C8   N9   single    1.458  0.020  1.458
 6KG  C12  N14  single    1.346  0.020  1.346
 6KG  N11  N10  double    1.123  0.020  1.123
 6KG  N10  N9   double    1.218  0.020  1.218
 6KG  C20  C19  single    1.525  0.020  1.525
 6KG  C18  C19  single    1.529  0.020  1.529
 6KG  C18  C17  single    1.529  0.020  1.529
 6KG  C16  C17  single    1.523  0.020  1.523
 6KG  C16  C15  single    1.530  0.020  1.530
 6KG  N14  C15  single    1.440  0.020  1.440
 6KG  C15  C24  single    1.531  0.020  1.531
 6KG  C24  O25  double    1.219  0.020  1.219
 6KG  C24  N26  single    1.343  0.020  1.343
 6KG  C31  C30  aromatic  1.387  0.020  1.387
 6KG  C31  C32  aromatic  1.389  0.020  1.389
 6KG  N26  C27  single    1.436  0.020  1.436
 6KG  C30  C29  aromatic  1.393  0.020  1.393
 6KG  C32  C33  aromatic  1.388  0.020  1.388
 6KG  C27  C28  single    1.543  0.020  1.543
 6KG  C27  C35  single    1.527  0.020  1.527
 6KG  C29  C28  single    1.501  0.020  1.501
 6KG  C29  C34  aromatic  1.392  0.020  1.392
 6KG  O36  C35  double    1.222  0.020  1.222
 6KG  C33  C34  aromatic  1.389  0.020  1.389
 6KG  C35  N37  single    1.341  0.020  1.341
 6KG  N37  C38  single    1.453  0.020  1.453
 6KG  C41  C40  single    1.526  0.020  1.526
 6KG  O47  C46  single    1.410  0.020  1.410
 6KG  C48  C45  single    1.528  0.020  1.528
 6KG  C40  C42  single    1.526  0.020  1.526
 6KG  C40  C39  single    1.530  0.020  1.530
 6KG  C38  C39  single    1.532  0.020  1.532
 6KG  C38  C43  single    1.539  0.020  1.539
 6KG  C46  C45  single    1.526  0.020  1.526
 6KG  C45  C43  single    1.537  0.020  1.537
 6KG  C43  O44  single    1.414  0.020  1.414
 6KG  C4   H1   single    0.930  0.020  1.080
 6KG  C5   H2   single    0.930  0.020  1.080
 6KG  C6   H3   single    0.930  0.020  1.080
 6KG  C7   H4   single    0.970  0.020  1.090
 6KG  C7   H5   single    0.970  0.020  1.090
 6KG  C8   H6   single    0.970  0.020  1.090
 6KG  C15  H7   single    0.970  0.020  1.090
 6KG  C17  H8   single    0.970  0.020  1.090
 6KG  C17  H9   single    0.970  0.020  1.090
 6KG  C20  H10  single    0.970  0.020  1.090
 6KG  C20  H11  single    0.970  0.020  1.090
 6KG  C21  H12  single    0.970  0.020  1.090
 6KG  C21  H13  single    0.970  0.020  1.090
 6KG  C22  H14  single    0.970  0.020  1.090
 6KG  C22  H15  single    0.970  0.020  1.090
 6KG  C28  H16  single    0.970  0.020  1.090
 6KG  C28  H17  single    0.970  0.020  1.090
 6KG  C2   H18  single    0.930  0.020  1.080
 6KG  C3   H19  single    0.930  0.020  1.080
 6KG  N14  H21  single    0.890  0.020  1.040
 6KG  C16  H22  single    0.970  0.020  1.090
 6KG  C16  H23  single    0.970  0.020  1.090
 6KG  C18  H24  single    0.970  0.020  1.090
 6KG  C19  H25  single    0.970  0.020  1.090
 6KG  C19  H26  single    0.970  0.020  1.090
 6KG  C23  H27  single    0.970  0.020  1.090
 6KG  C23  H28  single    0.970  0.020  1.090
 6KG  N26  H29  single    0.860  0.020  1.020
 6KG  C27  H30  single    0.970  0.020  1.090
 6KG  C30  H31  single    0.930  0.020  1.080
 6KG  C31  H32  single    0.930  0.020  1.080
 6KG  C32  H33  single    0.930  0.020  1.080
 6KG  C33  H34  single    0.930  0.020  1.080
 6KG  C34  H35  single    0.930  0.020  1.080
 6KG  N37  H36  single    0.860  0.020  1.020
 6KG  C38  H37  single    0.970  0.020  1.090
 6KG  C39  H38  single    0.970  0.020  1.090
 6KG  C39  H39  single    0.970  0.020  1.090
 6KG  C40  H40  single    0.970  0.020  1.090
 6KG  C42  H41  single    0.970  0.020  1.090
 6KG  C42  H42  single    0.970  0.020  1.090
 6KG  C42  H43  single    0.970  0.020  1.090
 6KG  C41  H44  single    0.970  0.020  1.090
 6KG  C41  H45  single    0.970  0.020  1.090
 6KG  C41  H46  single    0.970  0.020  1.090
 6KG  C43  H47  single    0.970  0.020  1.090
 6KG  O44  H48  single    0.850  0.020  0.980
 6KG  C45  H49  single    0.970  0.020  1.090
 6KG  C48  H50  single    0.970  0.020  1.090
 6KG  C48  H51  single    0.970  0.020  1.090
 6KG  C48  H52  single    0.970  0.020  1.090
 6KG  C46  H53  single    0.970  0.020  1.090
 6KG  C46  H54  single    0.970  0.020  1.090
 6KG  O47  H55  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
 6KG  H1   C4   C3   120.19  3.000
 6KG  H1   C4   C5   120.15  3.000
 6KG  C3   C4   C5   119.67  3.000
 6KG  H2   C5   C6   119.80  3.000
 6KG  H2   C5   C4   120.14  3.000
 6KG  C6   C5   C4   120.06  3.000
 6KG  H3   C6   C1   119.59  3.000
 6KG  H3   C6   C5   119.68  3.000
 6KG  C1   C6   C5   120.73  3.000
 6KG  H5   C7   H4   106.67  3.000
 6KG  H5   C7   C1   110.83  3.000
 6KG  H4   C7   C1   110.60  3.000
 6KG  H5   C7   C8   108.47  3.000
 6KG  H4   C7   C8   108.67  3.000
 6KG  C1   C7   C8   111.45  3.000
 6KG  H6   C8   C12  109.69  3.000
 6KG  H6   C8   N9   110.89  3.000
 6KG  C12  C8   N9   107.50  3.000
 6KG  H6   C8   C7   109.11  3.000
 6KG  N9   C8   C7   111.50  3.000
 6KG  C12  C8   C7   108.09  3.000
 6KG  H7   C15  C16  108.72  3.000
 6KG  H7   C15  N14  108.15  3.000
 6KG  C16  C15  N14  111.09  3.000
 6KG  H7   C15  C24  110.01  3.000
 6KG  N14  C15  C24  109.46  3.000
 6KG  C16  C15  C24  109.40  3.000
 6KG  H9   C17  H8   106.28  3.000
 6KG  H9   C17  C18  108.94  3.000
 6KG  H8   C17  C18  108.82  3.000
 6KG  H9   C17  C16  110.13  3.000
 6KG  H8   C17  C16  108.61  3.000
 6KG  C18  C17  C16  113.79  3.000
 6KG  H11  C20  H10  106.37  3.000
 6KG  H11  C20  C19  109.29  3.000
 6KG  H10  C20  C19  110.08  3.000
 6KG  H11  C20  C21  109.30  3.000
 6KG  H10  C20  C21  110.36  3.000
 6KG  C19  C20  C21  111.31  3.000
 6KG  H13  C21  H12  106.47  3.000
 6KG  H13  C21  C22  109.37  3.000
 6KG  H12  C21  C22  110.34  3.000
 6KG  H13  C21  C20  109.32  3.000
 6KG  H12  C21  C20  110.34  3.000
 6KG  C22  C21  C20  110.90  3.000
 6KG  H15  C22  H14  106.35  3.000
 6KG  H15  C22  C23  109.89  3.000
 6KG  H14  C22  C23  109.20  3.000
 6KG  H15  C22  C21  110.38  3.000
 6KG  H14  C22  C21  109.30  3.000
 6KG  C23  C22  C21  111.56  3.000
 6KG  N26  C24  O25  124.28  3.000
 6KG  N26  C24  C15  114.29  3.000
 6KG  O25  C24  C15  121.37  3.000
 6KG  H17  C28  H16  106.73  3.000
 6KG  H17  C28  C29  109.91  3.000
 6KG  H16  C28  C29  110.59  3.000
 6KG  H17  C28  C27  108.59  3.000
 6KG  H16  C28  C27  108.79  3.000
 6KG  C29  C28  C27  112.06  3.000
 6KG  H18  C2   C1   119.64  3.000
 6KG  H18  C2   C3   119.66  3.000
 6KG  C1   C2   C3   120.71  3.000
 6KG  H19  C3   C2   119.82  3.000
 6KG  H19  C3   C4   120.09  3.000
 6KG  C2   C3   C4   120.08  3.000
 6KG  C2   C1   C7   120.55  3.000
 6KG  C7   C1   C6   120.63  3.000
 6KG  C2   C1   C6   118.75  3.000
 6KG  N10  N9   C8   116.22  3.000
 6KG  N11  N10  N9   173.80  3.000
 6KG  N14  C12  O13  124.09  3.000
 6KG  N14  C12  C8   113.51  3.000
 6KG  O13  C12  C8   122.35  3.000
 6KG  H21  N14  C12  118.02  3.000
 6KG  H21  N14  C15  116.46  3.000
 6KG  C12  N14  C15  122.35  3.000
 6KG  H23  C16  H22  106.34  3.000
 6KG  H23  C16  C17  109.28  3.000
 6KG  H22  C16  C17  110.88  3.000
 6KG  H23  C16  C15  108.04  3.000
 6KG  H22  C16  C15  109.10  3.000
 6KG  C17  C16  C15  112.95  3.000
 6KG  H24  C18  C23  108.07  3.000
 6KG  H24  C18  C19  107.86  3.000
 6KG  C23  C18  C19  109.99  3.000
 6KG  H24  C18  C17  107.96  3.000
 6KG  C19  C18  C17  110.38  3.000
 6KG  C23  C18  C17  112.42  3.000
 6KG  H26  C19  H25  106.35  3.000
 6KG  H26  C19  C18  109.74  3.000
 6KG  H25  C19  C18  108.91  3.000
 6KG  H26  C19  C20  110.05  3.000
 6KG  H25  C19  C20  109.31  3.000
 6KG  C18  C19  C20  112.30  3.000
 6KG  H28  C23  H27  106.34  3.000
 6KG  H28  C23  C18  108.66  3.000
 6KG  H27  C23  C18  110.54  3.000
 6KG  H28  C23  C22  109.50  3.000
 6KG  H27  C23  C22  109.39  3.000
 6KG  C18  C23  C22  112.22  3.000
 6KG  H29  N26  C27  116.91  3.000
 6KG  H29  N26  C24  119.02  3.000
 6KG  C27  N26  C24  124.06  3.000
 6KG  H30  C27  C35  110.15  3.000
 6KG  H30  C27  N26  107.69  3.000
 6KG  C35  C27  N26  109.62  3.000
 6KG  H30  C27  C28  108.88  3.000
 6KG  C35  C27  C28  108.93  3.000
 6KG  N26  C27  C28  111.57  3.000
 6KG  C34  C29  C30  118.59  3.000
 6KG  C34  C29  C28  121.13  3.000
 6KG  C30  C29  C28  120.27  3.000
 6KG  H31  C30  C31  119.51  3.000
 6KG  H31  C30  C29  119.62  3.000
 6KG  C31  C30  C29  120.87  3.000
 6KG  H32  C31  C32  120.14  3.000
 6KG  H32  C31  C30  119.82  3.000
 6KG  C32  C31  C30  120.04  3.000
 6KG  H33  C32  C33  120.27  3.000
 6KG  H33  C32  C31  120.15  3.000
 6KG  C33  C32  C31  119.58  3.000
 6KG  H34  C33  C34  119.62  3.000
 6KG  H34  C33  C32  120.22  3.000
 6KG  C34  C33  C32  120.16  3.000
 6KG  H35  C34  C33  119.40  3.000
 6KG  H35  C34  C29  119.84  3.000
 6KG  C33  C34  C29  120.76  3.000
 6KG  N37  C35  O36  124.65  3.000
 6KG  N37  C35  C27  114.20  3.000
 6KG  O36  C35  C27  121.07  3.000
 6KG  H36  N37  C38  116.77  3.000
 6KG  H36  N37  C35  117.46  3.000
 6KG  C38  N37  C35  125.35  3.000
 6KG  H37  C38  C43  108.57  3.000
 6KG  H37  C38  C39  108.70  3.000
 6KG  C43  C38  C39  112.82  3.000
 6KG  H37  C38  N37  106.84  3.000
 6KG  C43  C38  N37  110.62  3.000
 6KG  C39  C38  N37  109.10  3.000
 6KG  H39  C39  H38  106.50  3.000
 6KG  H39  C39  C40  108.78  3.000
 6KG  H38  C39  C40  108.43  3.000
 6KG  H39  C39  C38  108.96  3.000
 6KG  H38  C39  C38  107.54  3.000
 6KG  C40  C39  C38  116.20  3.000
 6KG  H40  C40  C41  107.18  3.000
 6KG  H40  C40  C42  108.43  3.000
 6KG  C41  C40  C42  110.35  3.000
 6KG  H40  C40  C39  109.01  3.000
 6KG  C42  C40  C39  112.29  3.000
 6KG  C41  C40  C39  109.44  3.000
 6KG  H43  C42  H42  107.58  3.000
 6KG  H43  C42  H41  107.68  3.000
 6KG  H42  C42  H41  107.08  3.000
 6KG  H43  C42  C40  110.78  3.000
 6KG  H42  C42  C40  112.60  3.000
 6KG  H41  C42  C40  110.89  3.000
 6KG  H46  C41  H45  107.67  3.000
 6KG  H46  C41  H44  107.63  3.000
 6KG  H45  C41  H44  107.72  3.000
 6KG  H46  C41  C40  111.12  3.000
 6KG  H45  C41  C40  111.46  3.000
 6KG  H44  C41  C40  111.07  3.000
 6KG  H47  C43  C45  107.11  3.000
 6KG  H47  C43  O44  105.55  3.000
 6KG  C45  C43  O44  111.60  3.000
 6KG  H47  C43  C38  106.88  3.000
 6KG  O44  C43  C38  110.25  3.000
 6KG  C45  C43  C38  114.87  3.000
 6KG  H48  O44  C43  109.12  3.000
 6KG  H49  C45  C46  108.06  3.000
 6KG  H49  C45  C48  108.45  3.000
 6KG  C46  C45  C48  110.85  3.000
 6KG  H49  C45  C43  108.42  3.000
 6KG  C46  C45  C43  110.79  3.000
 6KG  C48  C45  C43  110.19  3.000
 6KG  H52  C48  H51  107.32  3.000
 6KG  H52  C48  H50  107.79  3.000
 6KG  H51  C48  H50  107.73  3.000
 6KG  H52  C48  C45  111.42  3.000
 6KG  H51  C48  C45  111.58  3.000
 6KG  H50  C48  C45  110.82  3.000
 6KG  H54  C46  H53  106.94  3.000
 6KG  H54  C46  O47  111.26  3.000
 6KG  H53  C46  O47  110.21  3.000
 6KG  H54  C46  C45  108.78  3.000
 6KG  H53  C46  C45  110.35  3.000
 6KG  O47  C46  C45  109.27  3.000
 6KG  H55  O47  C46  107.89  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
 6KG  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 6KG  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 6KG  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 6KG  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 6KG  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 6KG  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 6KG  CONST_07  C32  C31  C30  C29     0.00   0.0  0
 6KG  CONST_08  C32  C33  C34  C29     0.00   0.0  0
 6KG  CONST_09  C33  C32  C31  C30     0.00   0.0  0
 6KG  CONST_10  C33  C34  C29  C30     0.00   0.0  0
 6KG  CONST_11  C34  C29  C30  C31     0.00   0.0  0
 6KG  CONST_12  C34  C33  C32  C31     0.00   0.0  0
 6KG  CONST_13  C7   C1   C6   C5    180.00   0.0  0
 6KG  CONST_14  C3   C2   C1   C7    180.00   0.0  0
 6KG  CONST_15  C31  C30  C29  C28   180.00   0.0  0
 6KG  CONST_16  C33  C34  C29  C28   180.00   0.0  0
 6KG  CONST_17  H3   C6   C5   C4    180.00   0.0  0
 6KG  CONST_18  H18  C2   C3   C4    180.00   0.0  0
 6KG  CONST_19  H19  C3   C4   C5    180.00   0.0  0
 6KG  CONST_20  H1   C4   C5   C6    180.00   0.0  0
 6KG  CONST_21  H2   C5   C4   C3    180.00   0.0  0
 6KG  CONST_22  H32  C31  C30  C29   180.00   0.0  0
 6KG  CONST_23  H34  C33  C34  C29   180.00   0.0  0
 6KG  CONST_24  H33  C32  C31  C30   180.00   0.0  0
 6KG  CONST_25  H35  C34  C29  C30   180.00   0.0  0
 6KG  CONST_26  H31  C30  C31  C32   180.00   0.0  0
 6KG  CONST_29  C27  N26  C24  C15   180.00   0.0  0
 6KG  CONST_30  C27  N26  C24  O25     0.00   0.0  0
 6KG  CONST_31  C38  N37  C35  C27   180.00   0.0  0
 6KG  CONST_32  C38  N37  C35  O36     0.00   0.0  0
 6KG  CONST_33  H21  N14  C12  C8      0.00   0.0  0
 6KG  CONST_34  H29  N26  C24  C15     0.00   0.0  0
 6KG  CONST_35  H36  N37  C35  C27     0.00   0.0  0
 6KG  Var_01    C23  C22  C21  C20   -54.93  30.0  1
 6KG  Var_02    C18  C23  C22  C21    55.28  30.0  1
 6KG  Var_03    C18  C19  C20  C21   -55.75  30.0  1
 6KG  Var_04    C19  C20  C21  C22    55.07  30.0  1
 6KG  Var_05    C8   C7   C1   C6     98.28  30.0  2
 6KG  Var_06    C30  C29  C28  C27   -89.54  30.0  3
 6KG  Var_07    C18  C17  C16  C15  -175.10  30.0  3
 6KG  Var_08    C41  C40  C39  C38   179.37  30.0  2
 6KG  Var_09    H44  C41  C40  C39   -63.16  30.0  3
 6KG  Var_10    H41  C42  C40  C39   176.55  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
 6KG  chir_01  C8   C7   C12  N9   negativ
 6KG  chir_02  C15  N14  C16  C24  negativ
 6KG  chir_03  C18  C17  C19  C23  negativ
 6KG  chir_04  C27  N26  C28  C35  negativ
 6KG  chir_05  C38  N37  C39  C43  negativ
 6KG  chir_06  C43  O44  C38  C45  positiv
 6KG  chir_07  C45  C43  C46  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
 6KG  plan-1  C4   0.020
 6KG  plan-1  C5   0.020
 6KG  plan-1  C6   0.020
 6KG  plan-1  C7   0.020
 6KG  plan-1  C2   0.020
 6KG  plan-1  C3   0.020
 6KG  plan-1  C1   0.020
 6KG  plan-1  H1   0.020
 6KG  plan-1  H2   0.020
 6KG  plan-1  H3   0.020
 6KG  plan-1  H18  0.020
 6KG  plan-1  H19  0.020
 6KG  plan-2  C8   0.020
 6KG  plan-2  N9   0.020
 6KG  plan-2  N10  0.020
 6KG  plan-2  N11  0.020
 6KG  plan-3  C28  0.020
 6KG  plan-3  C29  0.020
 6KG  plan-3  C30  0.020
 6KG  plan-3  C31  0.020
 6KG  plan-3  C32  0.020
 6KG  plan-3  C33  0.020
 6KG  plan-3  C34  0.020
 6KG  plan-3  H31  0.020
 6KG  plan-3  H32  0.020
 6KG  plan-3  H33  0.020
 6KG  plan-3  H34  0.020
 6KG  plan-3  H35  0.020
 6KG  plan-4  C8   0.020
 6KG  plan-4  C15  0.020
 6KG  plan-4  C12  0.020
 6KG  plan-4  O13  0.020
 6KG  plan-4  N14  0.020
 6KG  plan-4  H21  0.020
 6KG  plan-5  C27  0.020
 6KG  plan-5  C35  0.020
 6KG  plan-5  O36  0.020
 6KG  plan-5  N37  0.020
 6KG  plan-5  C38  0.020
 6KG  plan-5  H36  0.020
 6KG  plan-6  C15  0.020
 6KG  plan-6  C24  0.020
 6KG  plan-6  N26  0.020
 6KG  plan-6  C27  0.020
 6KG  plan-6  H29  0.020
 6KG  plan-6  O25  0.020

