# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 23:50:01 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
#
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
 8KC  8KC  "(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid"  ligand  66  35  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8KC
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
 8KC  C21   C  CH3    0  -0.658  -45.2591  62.2739  -21.1505
 8KC  C20   C  CH2    0  -0.425  -46.7779  62.1775  -21.1073
 8KC  C19   C  CH2    0  -0.438  -47.4541  63.3539  -21.8041
 8KC  C18   C  CH2    0  -0.438  -48.9784  63.2802  -21.8430
 8KC  C17   C  CH1    0  -0.207  -49.6590  63.3000  -20.4739
 8KC  C10   C  CR5    0   0.022  -46.0744  63.3853  -15.8669
 8KC  C11   C  C1     0  -0.363  -44.9523  64.2210  -15.7980
 8KC  C12   C  C1     0  -0.270  -43.7064  63.6571  -15.6046
 8KC  C13   C  C1     0  -0.281  -43.5495  62.2665  -15.4781
 8KC  C14   C  C1     0  -0.308  -44.6361  61.4161  -15.5375
 8KC  C16   C  C      0   0.524  -49.2918  64.5831  -19.7224
 8KC  C27   C  CH2    0  -0.439  -53.3501  63.0195  -19.7945
 8KC  C28   C  CH2    0  -0.513  -54.3170  63.2390  -18.6296
 8KC  C29   C  CR6    0   0.143  -55.7531  63.1544  -19.0655
 8KC  C30   C  CR16   0  -0.321  -56.5151  62.0155  -18.8173
 8KC  C31   C  CR16   0  -0.237  -57.8345  61.9296  -19.2449
 8KC  C02   C  C      0   0.428  -46.7636  66.0248  -18.0686
 8KC  C04   C  CH1    0  -0.204  -48.1514  65.4339  -17.7031
 8KC  C05   C  CH2    0  -0.526  -48.2034  64.9033  -16.2575
 8KC  C06   C  CR5    0  -0.034  -47.4817  63.6110  -16.0441
 8KC  C07   C  CR15   0  -0.093  -48.0675  62.3737  -16.0072
 8KC  C09   C  CR5    0   0.349  -45.8926  61.9900  -15.7289
 8KC  C23   C  CH1    0  -0.143  -51.8802  63.2171  -19.4179
 8KC  C24   C  C      0   0.403  -51.4572  62.1412  -18.3841
 8KC  C32   C  CR16   0  -0.274  -58.4149  62.9870  -19.9318
 8KC  C33   C  CR16   0  -0.238  -57.6655  64.1293  -20.1871
 8KC  C34   C  CR16   0  -0.306  -56.3487  64.2092  -19.7570
 8KC  N08   N  NR15   0  -0.684  -47.1214  61.4066  -15.8188
 8KC  N15   N  NH1    0  -0.612  -48.6021  64.3964  -18.5942
 8KC  N22   N  NH1    0  -0.596  -51.0912  63.1501  -20.6410
 8KC  O25   O  O      0  -0.595  -51.2762  60.9848  -18.8080
 8KC  O26   O  OC    -1  -0.604  -51.3755  62.5263  -17.1966
 8KC  O35   O  O      0  -0.513  -49.6471  65.6844  -20.1330
 8KC  H211  H  HCH3   0   0.224  -44.7897  61.4220  -20.6575
 8KC  H213  H  HCH3   0   0.214  -44.8939  62.3051  -22.1787
 8KC  H212  H  HCH3   0   0.214  -44.9106  63.1782  -20.6487
 8KC  H202  H  HCH2   0   0.213  -47.0980  62.1190  -20.0633
 8KC  H201  H  HCH2   0   0.211  -47.1023  61.2428  -21.5754
 8KC  H192  H  HCH2   0   0.220  -47.0890  63.4074  -22.8343
 8KC  H191  H  HCH2   0   0.221  -47.1335  64.2836  -21.3252
 8KC  H182  H  HCH2   0   0.222  -49.3643  64.1145  -22.4371
 8KC  H181  H  HCH2   0   0.226  -49.2898  62.3649  -22.3541
 8KC  H171  H  HCH1   0   0.236  -49.3049  62.4372  -19.9033
 8KC  H131  H  H      0   0.243  -42.5593  61.8543  -15.3314
 8KC  H141  H  H      0   0.253  -44.5165  60.3443  -15.4390
 8KC  H272  H  HCH2   0   0.223  -53.6059  63.7228  -20.5952
 8KC  H271  H  HCH2   0   0.220  -53.4853  62.0161  -20.2081
 8KC  H282  H  HCH2   0   0.242  -54.1324  62.5031  -17.8449
 8KC  H281  H  HCH2   0   0.233  -54.1233  64.2213  -18.1886
 8KC  H301  H  HCR6   0   0.242  -56.0709  61.1858  -18.2793
 8KC  H311  H  HCR6   0   0.249  -58.4098  61.0359  -19.0380
 8KC  H041  H  HCH1   0   0.242  -48.8678  66.2580  -17.7634
 8KC  H051  H  HCH2   0   0.240  -47.8125  65.6783  -15.5977
 8KC  H052  H  HCH2   0   0.240  -49.2528  64.7636  -15.9867
 8KC  H071  H  HCR5   0   0.284  -49.1127  62.1180  -16.1065
 8KC  H231  H  HCH1   0   0.178  -51.7973  64.1998  -18.9273
 8KC  H321  H  HCR6   0   0.249  -59.4431  62.9235  -20.2641
 8KC  H331  H  HCR6   0   0.249  -58.1097  64.9615  -20.7189
 8KC  H341  H  HCR6   0   0.243  -55.7738  65.1068  -19.9569
 8KC  H081  H  HNR5   0   0.405  -47.3073  60.4197  -15.7560
 8KC  H151  H  HNH1   0   0.398  -48.3251  63.4537  -18.3657
 8KC  H221  H  HNH1   0   0.330  -51.4213  63.8713  -21.2734
 8KC  O01   O  O      0  -0.581  -46.1523  65.5361  -19.0331
 8KC  H111  H  H      0   0.237  -45.0621  65.2924  -15.9064
 8KC  O03   O  OC    -1  -0.608  -46.3979  66.9698  -17.3390
 8KC  H121  H  H      0   0.239  -42.8326  64.2941  -15.5528

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
 8KC  C33  C34   aromatic  1.388  0.020  1.388
 8KC  C33  C32   aromatic  1.390  0.020  1.390
 8KC  C34  C29   aromatic  1.395  0.020  1.395
 8KC  C18  C19   single    1.527  0.020  1.527
 8KC  C18  C17   single    1.529  0.020  1.529
 8KC  C32  C31   aromatic  1.388  0.020  1.388
 8KC  C19  C20   single    1.525  0.020  1.525
 8KC  N22  C17   single    1.450  0.020  1.450
 8KC  N22  C23   single    1.457  0.020  1.457
 8KC  C27  C23   single    1.530  0.020  1.530
 8KC  C27  C28   single    1.530  0.020  1.530
 8KC  C20  C21   single    1.523  0.020  1.523
 8KC  O25  C24   deloc     1.245  0.020  1.245
 8KC  C17  C16   single    1.532  0.020  1.532
 8KC  C29  C28   single    1.503  0.020  1.503
 8KC  C29  C30   aromatic  1.393  0.020  1.393
 8KC  C23  C24   single    1.551  0.020  1.551
 8KC  C31  C30   aromatic  1.390  0.020  1.390
 8KC  C24  O26   deloc     1.251  0.020  1.251
 8KC  C16  O35   double    1.228  0.020  1.228
 8KC  C16  N15   single    1.335  0.020  1.335
 8KC  O01  C02   deloc     1.242  0.020  1.242
 8KC  N15  C04   single    1.440  0.020  1.440
 8KC  C02  O03   deloc     1.249  0.020  1.249
 8KC  C02  C04   single    1.552  0.020  1.552
 8KC  C13  C14   aromatic  1.381  0.020  1.381
 8KC  C13  C12   aromatic  1.405  0.020  1.405
 8KC  C14  C09   aromatic  1.395  0.020  1.395
 8KC  C12  C11   aromatic  1.381  0.020  1.381
 8KC  C09  N08   aromatic  1.363  0.020  1.363
 8KC  C09  C10   aromatic  1.414  0.020  1.414
 8KC  C04  C05   single    1.541  0.020  1.541
 8KC  N08  C07   aromatic  1.366  0.020  1.366
 8KC  C11  C10   aromatic  1.401  0.020  1.401
 8KC  C10  C06   aromatic  1.436  0.020  1.436
 8KC  C07  C06   aromatic  1.369  0.020  1.369
 8KC  C06  C05   single    1.496  0.020  1.496
 8KC  C21  H211  single    0.970  0.020  1.090
 8KC  C21  H213  single    0.970  0.020  1.090
 8KC  C21  H212  single    0.970  0.020  1.090
 8KC  C20  H202  single    0.970  0.020  1.090
 8KC  C20  H201  single    0.970  0.020  1.090
 8KC  C19  H192  single    0.970  0.020  1.090
 8KC  C19  H191  single    0.970  0.020  1.090
 8KC  C18  H182  single    0.970  0.020  1.090
 8KC  C18  H181  single    0.970  0.020  1.090
 8KC  C17  H171  single    0.970  0.020  1.090
 8KC  C11  H111  single    0.930  0.020  1.080
 8KC  C12  H121  single    0.930  0.020  1.080
 8KC  C13  H131  single    0.930  0.020  1.080
 8KC  C14  H141  single    0.930  0.020  1.080
 8KC  C27  H272  single    0.970  0.020  1.090
 8KC  C27  H271  single    0.970  0.020  1.090
 8KC  C28  H282  single    0.970  0.020  1.090
 8KC  C28  H281  single    0.970  0.020  1.090
 8KC  C30  H301  single    0.930  0.020  1.080
 8KC  C31  H311  single    0.930  0.020  1.080
 8KC  C04  H041  single    0.970  0.020  1.090
 8KC  C05  H051  single    0.970  0.020  1.090
 8KC  C05  H052  single    0.970  0.020  1.090
 8KC  C07  H071  single    0.930  0.020  1.080
 8KC  C23  H231  single    0.970  0.020  1.090
 8KC  C32  H321  single    0.930  0.020  1.080
 8KC  C33  H331  single    0.930  0.020  1.080
 8KC  C34  H341  single    0.930  0.020  1.080
 8KC  N08  H081  single    0.860  0.020  1.020
 8KC  N15  H151  single    0.860  0.020  1.020
 8KC  N22  H221  single    0.890  0.020  1.040

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
 8KC  H212  C21  H213  107.62  3.000
 8KC  H212  C21  H211  107.58  3.000
 8KC  H213  C21  H211  107.71  3.000
 8KC  H212  C21  C20   110.97  3.000
 8KC  H213  C21  C20   111.24  3.000
 8KC  H211  C21  C20   111.53  3.000
 8KC  H201  C20  H202  106.02  3.000
 8KC  H201  C20  C19   109.39  3.000
 8KC  H202  C20  C19   110.34  3.000
 8KC  H201  C20  C21   109.73  3.000
 8KC  H202  C20  C21   108.81  3.000
 8KC  C19   C20  C21   112.36  3.000
 8KC  H191  C19  H192  105.83  3.000
 8KC  H191  C19  C18   110.18  3.000
 8KC  H192  C19  C18   108.15  3.000
 8KC  H191  C19  C20   109.00  3.000
 8KC  H192  C19  C20   108.65  3.000
 8KC  C18   C19  C20   114.65  3.000
 8KC  H181  C18  H182  106.49  3.000
 8KC  H181  C18  C17   107.61  3.000
 8KC  H182  C18  C17   108.62  3.000
 8KC  H181  C18  C19   109.67  3.000
 8KC  H182  C18  C19   109.22  3.000
 8KC  C17   C18  C19   114.90  3.000
 8KC  H171  C17  N22   107.37  3.000
 8KC  H171  C17  C16   109.10  3.000
 8KC  N22   C17  C16   112.33  3.000
 8KC  H171  C17  C18   108.23  3.000
 8KC  C16   C17  C18   110.09  3.000
 8KC  N22   C17  C18   109.59  3.000
 8KC  C09   C10  C06   107.04  3.000
 8KC  C06   C10  C11   134.20  3.000
 8KC  C09   C10  C11   118.75  3.000
 8KC  H111  C11  C12   120.64  3.000
 8KC  H111  C11  C10   120.29  3.000
 8KC  C12   C11  C10   119.07  3.000
 8KC  H121  C12  C13   119.20  3.000
 8KC  H121  C12  C11   119.64  3.000
 8KC  C13   C12  C11   121.16  3.000
 8KC  H131  C13  C14   119.41  3.000
 8KC  H131  C13  C12   119.42  3.000
 8KC  C14   C13  C12   121.17  3.000
 8KC  H141  C14  C09   121.28  3.000
 8KC  H141  C14  C13   121.24  3.000
 8KC  C09   C14  C13   117.48  3.000
 8KC  O35   C16  N15   123.88  3.000
 8KC  N15   C16  C17   114.91  3.000
 8KC  O35   C16  C17   121.19  3.000
 8KC  H271  C27  H272  106.48  3.000
 8KC  H271  C27  C23   109.29  3.000
 8KC  H272  C27  C23   108.74  3.000
 8KC  H271  C27  C28   109.97  3.000
 8KC  H272  C27  C28   108.46  3.000
 8KC  C23   C27  C28   113.65  3.000
 8KC  H281  C28  H282  106.60  3.000
 8KC  H281  C28  C29   109.67  3.000
 8KC  H282  C28  C29   109.39  3.000
 8KC  H281  C28  C27   108.90  3.000
 8KC  H282  C28  C27   110.11  3.000
 8KC  C29   C28  C27   112.02  3.000
 8KC  C34   C29  C30   118.24  3.000
 8KC  C30   C29  C28   121.14  3.000
 8KC  C34   C29  C28   120.61  3.000
 8KC  H301  C30  C31   119.64  3.000
 8KC  H301  C30  C29   119.35  3.000
 8KC  C31   C30  C29   121.01  3.000
 8KC  H311  C31  C32   120.08  3.000
 8KC  H311  C31  C30   119.78  3.000
 8KC  C32   C31  C30   120.15  3.000
 8KC  O03   C02  O01   127.40  3.000
 8KC  O03   C02  C04   114.36  3.000
 8KC  O01   C02  C04   118.24  3.000
 8KC  H041  C04  N15   107.68  3.000
 8KC  H041  C04  C05   106.81  3.000
 8KC  N15   C04  C05   108.78  3.000
 8KC  H041  C04  C02   106.61  3.000
 8KC  C05   C04  C02   112.47  3.000
 8KC  N15   C04  C02   114.11  3.000
 8KC  H052  C05  H051  106.57  3.000
 8KC  H052  C05  C06   108.52  3.000
 8KC  H051  C05  C06   110.79  3.000
 8KC  H052  C05  C04   108.00  3.000
 8KC  H051  C05  C04   108.11  3.000
 8KC  C06   C05  C04   114.53  3.000
 8KC  C07   C06  C05   125.32  3.000
 8KC  C05   C06  C10   128.77  3.000
 8KC  C07   C06  C10   105.89  3.000
 8KC  H071  C07  N08   121.00  3.000
 8KC  H071  C07  C06   128.69  3.000
 8KC  N08   C07  C06   110.31  3.000
 8KC  N08   C09  C14   130.17  3.000
 8KC  N08   C09  C10   107.46  3.000
 8KC  C14   C09  C10   122.37  3.000
 8KC  H231  C23  N22   111.97  3.000
 8KC  H231  C23  C24   107.55  3.000
 8KC  N22   C23  C24   112.33  3.000
 8KC  H231  C23  C27   107.29  3.000
 8KC  C24   C23  C27   109.67  3.000
 8KC  N22   C23  C27   107.91  3.000
 8KC  O26   C24  O25   126.84  3.000
 8KC  O26   C24  C23   115.91  3.000
 8KC  O25   C24  C23   117.20  3.000
 8KC  H321  C32  C33   120.26  3.000
 8KC  H321  C32  C31   120.30  3.000
 8KC  C33   C32  C31   119.44  3.000
 8KC  H331  C33  C34   119.82  3.000
 8KC  H331  C33  C32   120.04  3.000
 8KC  C34   C33  C32   120.14  3.000
 8KC  H341  C34  C33   119.58  3.000
 8KC  H341  C34  C29   119.40  3.000
 8KC  C33   C34  C29   121.02  3.000
 8KC  H081  N08  C09   125.61  3.000
 8KC  H081  N08  C07   125.10  3.000
 8KC  C09   N08  C07   109.29  3.000
 8KC  H151  N15  C04   116.56  3.000
 8KC  H151  N15  C16   117.64  3.000
 8KC  C04   N15  C16   125.71  3.000
 8KC  H221  N22  C23   108.33  3.000
 8KC  H221  N22  C17   108.65  3.000
 8KC  C23   N22  C17   115.69  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
 8KC  CONST_01  C13   C14  C09  C10     0.00   0.0  0
 8KC  CONST_02  C07   N08  C09  C10     0.00   0.0  0
 8KC  CONST_03  C13   C12  C11  C10     0.00   0.0  0
 8KC  CONST_04  N08   C07  C06  C10     0.00   0.0  0
 8KC  CONST_05  C14   C13  C12  C11     0.00   0.0  0
 8KC  CONST_06  C14   C09  C10  C11     0.00   0.0  0
 8KC  CONST_07  N08   C09  C10  C11   180.00   0.0  0
 8KC  CONST_08  C07   C06  C10  C11   180.00   0.0  0
 8KC  CONST_09  C09   C14  C13  C12     0.00   0.0  0
 8KC  CONST_10  C09   C10  C11  C12     0.00   0.0  0
 8KC  CONST_11  C06   C10  C11  C12   180.00   0.0  0
 8KC  CONST_12  N08   C09  C14  C13   180.00   0.0  0
 8KC  CONST_13  C07   N08  C09  C14   180.00   0.0  0
 8KC  CONST_14  C06   C10  C09  C14   180.00   0.0  0
 8KC  CONST_15  C32   C33  C34  C29     0.00   0.0  0
 8KC  CONST_16  C32   C31  C30  C29     0.00   0.0  0
 8KC  CONST_17  C33   C34  C29  C30     0.00   0.0  0
 8KC  CONST_18  C33   C32  C31  C30     0.00   0.0  0
 8KC  CONST_19  C34   C33  C32  C31     0.00   0.0  0
 8KC  CONST_20  C34   C29  C30  C31     0.00   0.0  0
 8KC  CONST_21  N08   C09  C10  C06     0.00   0.0  0
 8KC  CONST_22  C09   N08  C07  C06     0.00   0.0  0
 8KC  CONST_23  C09   C10  C06  C07     0.00   0.0  0
 8KC  CONST_24  C05   C06  C10  C11     0.00   0.0  0
 8KC  CONST_25  C33   C34  C29  C28   180.00   0.0  0
 8KC  CONST_26  C31   C30  C29  C28   180.00   0.0  0
 8KC  CONST_27  C09   C10  C06  C05   180.00   0.0  0
 8KC  CONST_28  N08   C07  C06  C05   180.00   0.0  0
 8KC  CONST_29  H141  C14  C09  C10   180.00   0.0  0
 8KC  CONST_30  H081  N08  C09  C10   180.00   0.0  0
 8KC  CONST_31  H121  C12  C11  C10   180.00   0.0  0
 8KC  CONST_32  H071  C07  C06  C10   180.00   0.0  0
 8KC  CONST_33  H131  C13  C12  C11   180.00   0.0  0
 8KC  CONST_34  H141  C14  C13  C12   180.00   0.0  0
 8KC  CONST_35  H111  C11  C12  C13   180.00   0.0  0
 8KC  CONST_36  H121  C12  C13  C14   180.00   0.0  0
 8KC  CONST_37  H081  N08  C09  C14     0.00   0.0  0
 8KC  CONST_38  H331  C33  C34  C29   180.00   0.0  0
 8KC  CONST_39  H311  C31  C30  C29   180.00   0.0  0
 8KC  CONST_40  H341  C34  C29  C30   180.00   0.0  0
 8KC  CONST_41  H321  C32  C31  C30   180.00   0.0  0
 8KC  CONST_42  H331  C33  C32  C31   180.00   0.0  0
 8KC  CONST_43  H111  C11  C10  C06     0.00   0.0  0
 8KC  CONST_44  H081  N08  C07  C06   180.00   0.0  0
 8KC  CONST_45  H131  C13  C14  C09   180.00   0.0  0
 8KC  CONST_46  H071  C07  N08  C09   180.00   0.0  0
 8KC  CONST_47  H111  C11  C10  C09   180.00   0.0  0
 8KC  CONST_48  H341  C34  C33  C32   180.00   0.0  0
 8KC  CONST_49  H301  C30  C31  C32   180.00   0.0  0
 8KC  CONST_50  H311  C31  C32  C33   180.00   0.0  0
 8KC  CONST_51  H321  C32  C33  C34   180.00   0.0  0
 8KC  CONST_52  H301  C30  C29  C34   180.00   0.0  0
 8KC  CONST_53  H141  C14  C09  N08     0.00   0.0  0
 8KC  CONST_54  C04   N15  C16  C17   180.00   0.0  0
 8KC  CONST_55  O35   C16  N15  C04     0.00   0.0  0
 8KC  CONST_56  H151  N15  C16  C17     0.00   0.0  0
 8KC  CONST_57  H151  N15  C16  O35   180.00   0.0  0
 8KC  Var_01    C04   C05  C06  C10    80.00  30.0  2
 8KC  Var_02    C34   C29  C28  C27   -76.22  30.0  2
 8KC  Var_03    C30   C29  C28  C27   102.40  30.0  2
 8KC  Var_04    C07   C06  C05  C04   -98.59  30.0  2
 8KC  Var_05    H051  C05  C06  C10   -42.60  30.0  2
 8KC  Var_06    H052  C05  C06  C10  -159.27  30.0  2
 8KC  Var_07    H282  C28  C29  C30   -19.98  30.0  2
 8KC  Var_08    H281  C28  C29  C30  -136.57  30.0  2
 8KC  Var_09    H051  C05  C06  C07   138.81  30.0  2
 8KC  Var_10    H052  C05  C06  C07    22.14  30.0  2
 8KC  Var_11    H282  C28  C29  C34   161.40  30.0  2
 8KC  Var_12    H281  C28  C29  C34    44.81  30.0  2
 8KC  Var_13    C23   C27  C28  C29   175.01  30.0  1
 8KC  Var_14    H272  C27  C28  C29    53.95  30.0  1
 8KC  Var_15    H271  C27  C28  C29   -62.12  30.0  1
 8KC  Var_16    C18   C19  C20  C21   177.55  30.0  2
 8KC  Var_17    C17   C18  C19  C20    62.77  30.0  1
 8KC  Var_18    H192  C19  C20  C21    56.45  30.0  2
 8KC  Var_19    H191  C19  C20  C21   -58.44  30.0  2
 8KC  Var_20    H182  C18  C19  C20  -174.92  30.0  1
 8KC  Var_21    H181  C18  C19  C20   -58.58  30.0  1
 8KC  Var_22    H211  C21  C20  C19  -179.45  30.0  3
 8KC  Var_23    H213  C21  C20  C19   -59.17  30.0  3
 8KC  Var_24    H212  C21  C20  C19    60.62  30.0  3
 8KC  Var_25    H202  C20  C19  C18   -60.83  30.0  3
 8KC  Var_26    H201  C20  C19  C18    55.43  30.0  3
 8KC  Var_27    H192  C19  C18  C17  -175.85  30.0  3
 8KC  Var_28    H191  C19  C18  C17   -60.62  30.0  3
 8KC  Var_29    H282  C28  C27  C23   -63.02  30.0  3
 8KC  Var_30    H281  C28  C27  C23    53.53  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
 8KC  chir_01  C17  C18  N22  C16  positiv
 8KC  chir_02  C04  N15  C02  C05  positiv
 8KC  chir_03  C23  N22  C27  C24  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
 8KC  plan-1  C28   0.020
 8KC  plan-1  C29   0.020
 8KC  plan-1  C30   0.020
 8KC  plan-1  C31   0.020
 8KC  plan-1  C32   0.020
 8KC  plan-1  C33   0.020
 8KC  plan-1  C34   0.020
 8KC  plan-1  H301  0.020
 8KC  plan-1  H311  0.020
 8KC  plan-1  H321  0.020
 8KC  plan-1  H331  0.020
 8KC  plan-1  H341  0.020
 8KC  plan-2  C10   0.020
 8KC  plan-2  C11   0.020
 8KC  plan-2  C12   0.020
 8KC  plan-2  C13   0.020
 8KC  plan-2  C14   0.020
 8KC  plan-2  C05   0.020
 8KC  plan-2  C06   0.020
 8KC  plan-2  C07   0.020
 8KC  plan-2  C09   0.020
 8KC  plan-2  N08   0.020
 8KC  plan-2  H131  0.020
 8KC  plan-2  H141  0.020
 8KC  plan-2  H071  0.020
 8KC  plan-2  H081  0.020
 8KC  plan-2  H111  0.020
 8KC  plan-2  H121  0.020
 8KC  plan-3  C17   0.020
 8KC  plan-3  C16   0.020
 8KC  plan-3  C04   0.020
 8KC  plan-3  N15   0.020
 8KC  plan-3  O35   0.020
 8KC  plan-3  H151  0.020
 8KC  plan-4  C02   0.020
 8KC  plan-4  C04   0.020
 8KC  plan-4  O01   0.020
 8KC  plan-4  O03   0.020
 8KC  plan-5  C23   0.020
 8KC  plan-5  C24   0.020
 8KC  plan-5  O25   0.020
 8KC  plan-5  O26   0.020

