# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 13:51:27 2022
#   Inital geometry file: a 225 line input string
#   Ligand name: methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=O)OC)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34
#
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
 K0H  K0H  'methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoate'  ligand  93  49  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K0H
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
 K0H  N     N   N     0  -0.500  48.8024  32.4908   3.1979
 K0H  CA    C   CR15  0  -0.186  50.1056  33.1135   3.2733
 K0H  C     C   C     0   0.561  50.7394  32.8816   4.6357
 K0H  O     O   O     0  -0.481  50.0602  32.6039   5.6115
 K0H  CB    C   CH2   0  -0.486  49.8165  34.6177   3.0616
 K0H  CG    C   CH2   0  -0.447  48.4108  34.6451   2.4662
 K0H  CD    C   C     0  -0.054  47.7365  33.4793   3.1819
 K0H  CAP   C   CR6   0   0.229  49.5234  26.4534  -0.5854
 K0H  CAS   C   C     0   0.590  52.2337  34.0217   7.0231
 K0H  CAT   C   CH2   0  -0.528  49.2680  27.6600   0.2660
 K0H  CAU   C   C     0   0.599  51.1385  35.4466   9.3448
 K0H  CAV   C   C     0   0.525  47.2664  27.9938  -2.4451
 K0H  CAW   C   C     0  -0.084  47.2722  30.6165   2.8807
 K0H  CAX   C   CR15  0  -0.332  54.1723  33.3332   5.7093
 K0H  CAY   C   CR15  0  -0.149  52.7078  32.9977   6.0158
 K0H  CBA   C   CH2   0  -0.281  53.0368  33.1458   3.6331
 K0H  CBB   C   CH1   0  -0.128  53.4406  32.6271   8.6628
 K0H  CBC   C   C1    0  -0.182  55.1289  32.8927   6.7681
 K0H  CBD   C   CR16  0  -0.320  50.3034  26.5672  -1.7346
 K0H  CBF   C   CH1   0  -0.200  47.9299  28.3417  -0.1047
 K0H  CBG   C   CR6   0   0.603  48.6902  31.1703   3.0282
 K0H  CBI   C   CR6   0  -0.115  48.9717  25.2034  -0.3169
 K0H  CBJ   C   CH2   0  -0.497  53.5434  32.3904  10.1679
 K0H  CBK   C   CR16  0  -0.121  46.2854  31.6517   2.4177
 K0H  CBL   C   CR16  0  -0.230  50.5214  25.4890  -2.5783
 K0H  CBM   C   CH3   0  -0.423  49.8182  37.3382   9.8049
 K0H  CBN   C   CH2   0  -0.469  54.3431  32.7450   4.3116
 K0H  CBO   C   CR16  0  -0.272  46.4893  32.9502   2.5730
 K0H  CBP   C   C1    0  -0.210  54.8221  32.6128   8.0326
 K0H  CBR   C   CH2   0  -0.284  46.7644  28.2519   2.6002
 K0H  CBS   C   CR16  0  -0.277  49.9603  24.2559  -2.2800
 K0H  CBT   C   CH3   0  -0.776  47.4600  28.4996  -3.8529
 K0H  CBU   C   CH2   0  -0.460  46.8289  29.9848   4.2225
 K0H  CBV   C   CR16  0  -0.199  49.1835  24.1092  -1.1409
 K0H  CBW   C   CH2   0  -0.472  45.9921  28.7882   3.7942
 K0H  NAI   N   NT    0  -0.474  52.6479  33.8169   8.2980
 K0H  NAK   N   NH1   0  -0.624  47.9008  28.7069  -1.4936
 K0H  NAL   N   NR5   0  -0.501  52.0646  33.0857   4.7273
 K0H  NAM   N   NR5   0  -0.493  47.2884  29.4661   1.9806
 K0H  OAC   O   O2    0  -0.449  51.0929  36.7556   9.5346
 K0H  OAE   O   O     0  -0.442  50.1788  34.7224   9.3885
 K0H  OAF   O   O     0  -0.483  48.1706  30.6798   0.3113
 K0H  OAG   O   O     0  -0.488  49.6583  30.4245   3.0317
 K0H  OAH   O   O     0  -0.490  46.5874  27.0069  -2.2032
 K0H  CLAA  CL  CL    0  -0.131  47.9735  24.9811   1.0888
 K0H  HA    H   HCR5  0   0.287  50.7335  32.7272   2.4684
 K0H  HB2   H   HCH2  0   0.270  50.5647  35.0800   2.4204
 K0H  HB1   H   HCH2  0   0.254  49.8266  35.1520   4.0138
 K0H  HG1   H   HCH2  0   0.246  48.4342  34.4551   1.3908
 K0H  HG2   H   HCH2  0   0.257  47.8993  35.5912   2.6383
 K0H  HD    H   H     0   0.266  47.5194  33.7916   4.2136
 K0H  HAQ   H   HCH2  0   0.308  52.9783  34.7640  10.1292
 K0H  HAR   H   HCH2  0   0.287  53.1683  35.8068   8.7440
 K0H  HAT   H   HCH2  0   0.274  49.2695  27.4022   1.3262
 K0H  HAU   H   HCH2  0   0.276  50.0741  28.3812   0.1144
 K0H  HAX   H   HCR5  0   0.279  54.2636  34.4232   5.6014
 K0H  HAY   H   HCR5  0   0.292  52.6270  31.9764   6.3980
 K0H  HA0   H   HCH3  0   0.237  52.3688  31.9137  11.9139
 K0H  HA1   H   HCH3  0   0.231  51.5363  32.9903  10.8029
 K0H  HAZ   H   HCH3  0   0.227  51.7004  31.2869  10.4106
 K0H  HBB   H   HCH2  0   0.251  53.1004  34.1554   3.2196
 K0H  HBA   H   HCH2  0   0.265  52.7729  32.4629   2.8271
 K0H  HBC   H   HCH1  0   0.278  52.8837  31.7620   8.2915
 K0H  HBD   H   H     0   0.253  56.1716  32.8459   6.4711
 K0H  HBE   H   HCR6  0   0.259  50.7477  27.5274  -1.9661
 K0H  HBF   H   HCH1  0   0.287  47.1091  27.6474   0.0714
 K0H  HBJ   H   HCH2  0   0.261  54.1668  31.5003  10.2798
 K0H  HDL   H   HCH2  0   0.244  54.1033  33.1916  10.6579
 K0H  HBK   H   HCR6  0   0.264  45.3584  31.2836   1.9924
 K0H  HBL   H   HCR6  0   0.259  51.1303  25.6120  -3.4641
 K0H  HDM   H   HCH3  0   0.251  49.9972  38.4016   9.9331
 K0H  HBM   H   HCH3  0   0.239  49.1287  37.1856   8.9749
 K0H  HDN   H   HCH3  0   0.239  49.3782  36.9332  10.7160
 K0H  HDO   H   HCH2  0   0.250  54.4313  31.6572   4.3610
 K0H  HBN   H   HCH2  0   0.266  55.2162  33.1360   3.7907
 K0H  HBO   H   HCR6  0   0.263  45.7329  33.6735   2.2938
 K0H  HBP   H   H     0   0.248  55.6313  32.3156   8.6917
 K0H  HBR   H   HCH2  0   0.264  46.1304  27.6942   1.9132
 K0H  HG3   H   HCH2  0   0.247  47.5777  27.5977   2.9251
 K0H  HBS   H   HCR6  0   0.264  50.1248  23.4052  -2.9277
 K0H  HG4   H   HCH3  0   0.263  46.4923  28.6093  -4.3403
 K0H  HG5   H   HCH3  0   0.248  47.9895  29.4488  -3.9082
 K0H  HBT   H   HCH3  0   0.265  48.0274  27.7598  -4.4190
 K0H  HBU   H   HCH2  0   0.259  47.7040  29.6411   4.7788
 K0H  HG6   H   HCH2  0   0.269  46.2928  30.6991   4.8449
 K0H  HBV   H   HCR6  0   0.277  48.7421  23.1521  -0.8977
 K0H  HG7   H   HCH2  0   0.249  44.9921  29.1020   3.4897
 K0H  HBW   H   HCH2  0   0.262  45.8850  28.0436   4.5816
 K0H  HAK   H   HNH1  0   0.396  48.4462  29.5100  -1.7649
 K0H  CAR   C   C     0   0.579  47.7849  29.6021   0.7424
 K0H  OAB   O   O     0  -0.476  51.6524  35.0408   6.6904
 K0H  CAQ   C   CH2   0  -0.441  52.5689  34.9856   9.1441
 K0H  CAZ   C   CH3   0  -0.668  52.2124  32.1396  10.8595

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
 K0H  CBL  CBS   aromatic  1.387  0.020  1.387
 K0H  CBL  CBD   aromatic  1.386  0.020  1.386
 K0H  CBT  CAV   single    1.508  0.020  1.508
 K0H  CBS  CBV   aromatic  1.387  0.020  1.387
 K0H  CBD  CAP   aromatic  1.394  0.020  1.394
 K0H  CAV  NAK   single    1.348  0.020  1.348
 K0H  CAV  OAH   double    1.222  0.020  1.222
 K0H  NAK  CBF   single    1.436  0.020  1.436
 K0H  CBV  CBI   aromatic  1.386  0.020  1.386
 K0H  CAP  CBI   aromatic  1.392  0.020  1.392
 K0H  CAP  CAT   single    1.499  0.020  1.499
 K0H  CBI  CLAA  single    1.738  0.020  1.738
 K0H  CAT  CBF   single    1.547  0.020  1.547
 K0H  CBF  CAR   single    1.526  0.020  1.526
 K0H  OAF  CAR   double    1.223  0.020  1.223
 K0H  CAR  NAM   single    1.341  0.020  1.341
 K0H  CBO  CBK   double    1.324  0.020  1.324
 K0H  CBO  CD    single    1.485  0.020  1.485
 K0H  NAM  CBR   single    1.460  0.020  1.460
 K0H  NAM  CAW   single    1.461  0.020  1.461
 K0H  CBK  CAW   single    1.503  0.020  1.503
 K0H  CG   CD    single    1.525  0.020  1.525
 K0H  CG   CB    single    1.527  0.020  1.527
 K0H  CBR  CBW   single    1.520  0.020  1.520
 K0H  CD   N     single    1.454  0.020  1.454
 K0H  CAW  CBG   single    1.529  0.020  1.529
 K0H  CAW  CBU   single    1.548  0.020  1.548
 K0H  CBG  N     single    1.336  0.020  1.336
 K0H  CBG  OAG   double    1.222  0.020  1.222
 K0H  CB   CA    single    1.546  0.020  1.546
 K0H  N    CA    single    1.446  0.020  1.446
 K0H  CA   C     single    1.520  0.020  1.520
 K0H  CBW  CBU   single    1.522  0.020  1.522
 K0H  CBA  CBN   single    1.526  0.020  1.526
 K0H  CBA  NAL   single    1.465  0.020  1.465
 K0H  C    NAL   single    1.344  0.020  1.344
 K0H  C    O     double    1.221  0.020  1.221
 K0H  CBN  CAX   single    1.526  0.020  1.526
 K0H  NAL  CAY   single    1.443  0.020  1.443
 K0H  CAX  CAY   single    1.533  0.020  1.533
 K0H  CAX  CBC   single    1.493  0.020  1.493
 K0H  CAY  CAS   single    1.513  0.020  1.513
 K0H  OAB  CAS   double    1.220  0.020  1.220
 K0H  CBC  CBP   double    1.331  0.020  1.331
 K0H  CAS  NAI   single    1.356  0.020  1.356
 K0H  CBP  CBB   single    1.519  0.020  1.519
 K0H  NAI  CBB   single    1.475  0.020  1.475
 K0H  NAI  CAQ   single    1.445  0.020  1.445
 K0H  CBB  CBJ   single    1.527  0.020  1.527
 K0H  CAQ  CAU   single    1.516  0.020  1.516
 K0H  OAE  CAU   double    1.203  0.020  1.203
 K0H  CAU  OAC   single    1.323  0.020  1.323
 K0H  CBJ  CAZ   single    1.521  0.020  1.521
 K0H  OAC  CBM   single    1.427  0.020  1.427
 K0H  CA   HA    single    0.970  0.020  1.090
 K0H  CB   HB2   single    0.970  0.020  1.090
 K0H  CB   HB1   single    0.970  0.020  1.090
 K0H  CG   HG1   single    0.970  0.020  1.090
 K0H  CG   HG2   single    0.970  0.020  1.090
 K0H  CD   HD    single    0.970  0.020  1.090
 K0H  CAQ  HAQ   single    0.970  0.020  1.090
 K0H  CAQ  HAR   single    0.970  0.020  1.090
 K0H  CAT  HAT   single    0.970  0.020  1.090
 K0H  CAT  HAU   single    0.970  0.020  1.090
 K0H  CAX  HAX   single    0.970  0.020  1.090
 K0H  CAY  HAY   single    0.970  0.020  1.090
 K0H  CAZ  HA0   single    0.970  0.020  1.090
 K0H  CAZ  HA1   single    0.970  0.020  1.090
 K0H  CAZ  HAZ   single    0.970  0.020  1.090
 K0H  CBA  HBB   single    0.970  0.020  1.090
 K0H  CBA  HBA   single    0.970  0.020  1.090
 K0H  CBB  HBC   single    0.970  0.020  1.090
 K0H  CBC  HBD   single    0.930  0.020  1.080
 K0H  CBD  HBE   single    0.930  0.020  1.080
 K0H  CBF  HBF   single    0.970  0.020  1.090
 K0H  CBJ  HBJ   single    0.970  0.020  1.090
 K0H  CBJ  HDL   single    0.970  0.020  1.090
 K0H  CBK  HBK   single    0.930  0.020  1.080
 K0H  CBL  HBL   single    0.930  0.020  1.080
 K0H  CBM  HDM   single    0.970  0.020  1.090
 K0H  CBM  HBM   single    0.970  0.020  1.090
 K0H  CBM  HDN   single    0.970  0.020  1.090
 K0H  CBN  HDO   single    0.970  0.020  1.090
 K0H  CBN  HBN   single    0.970  0.020  1.090
 K0H  CBO  HBO   single    0.930  0.020  1.080
 K0H  CBP  HBP   single    0.930  0.020  1.080
 K0H  CBR  HBR   single    0.970  0.020  1.090
 K0H  CBR  HG3   single    0.970  0.020  1.090
 K0H  CBS  HBS   single    0.930  0.020  1.080
 K0H  CBT  HG4   single    0.970  0.020  1.090
 K0H  CBT  HG5   single    0.970  0.020  1.090
 K0H  CBT  HBT   single    0.970  0.020  1.090
 K0H  CBU  HBU   single    0.970  0.020  1.090
 K0H  CBU  HG6   single    0.970  0.020  1.090
 K0H  CBV  HBV   single    0.930  0.020  1.080
 K0H  CBW  HG7   single    0.970  0.020  1.090
 K0H  CBW  HBW   single    0.970  0.020  1.090
 K0H  NAK  HAK   single    0.860  0.020  1.020

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
 K0H  CBG   N    CD   127.52  3.000
 K0H  CBG   N    CA   120.52  3.000
 K0H  CD    N    CA   111.62  3.000
 K0H  HA    CA   CB   110.54  3.000
 K0H  HA    CA   C    111.53  3.000
 K0H  CB    CA   C    110.43  3.000
 K0H  HA    CA   N    109.12  3.000
 K0H  C     CA   N    110.90  3.000
 K0H  CB    CA   N    104.08  3.000
 K0H  NAL   C    O    121.91  3.000
 K0H  O     C    CA   121.26  3.000
 K0H  NAL   C    CA   116.68  3.000
 K0H  HB1   CB   HB2  107.42  3.000
 K0H  HB1   CB   CG   109.86  3.000
 K0H  HB2   CB   CG   113.30  3.000
 K0H  HB1   CB   CA   110.79  3.000
 K0H  HB2   CB   CA   111.43  3.000
 K0H  CG    CB   CA   104.07  3.000
 K0H  HG2   CG   HG1  108.47  3.000
 K0H  HG2   CG   CD   112.47  3.000
 K0H  HG1   CG   CD   109.79  3.000
 K0H  HG2   CG   CB   112.73  3.000
 K0H  HG1   CG   CB   111.16  3.000
 K0H  CD    CG   CB   102.14  3.000
 K0H  HD    CD   CBO  108.66  3.000
 K0H  HD    CD   CG   108.09  3.000
 K0H  CBO   CD   CG   116.82  3.000
 K0H  HD    CD   N    109.12  3.000
 K0H  CG    CD   N    101.58  3.000
 K0H  CBO   CD   N    112.21  3.000
 K0H  CBI   CAP  CBD  117.01  3.000
 K0H  CBI   CAP  CAT  123.07  3.000
 K0H  CBD   CAP  CAT  119.88  3.000
 K0H  OAB   CAS  NAI  121.89  3.000
 K0H  NAI   CAS  CAY  115.35  3.000
 K0H  OAB   CAS  CAY  122.24  3.000
 K0H  HAU   CAT  HAT  106.84  3.000
 K0H  HAU   CAT  CBF  108.31  3.000
 K0H  HAT   CAT  CBF  109.77  3.000
 K0H  HAU   CAT  CAP  109.09  3.000
 K0H  HAT   CAT  CAP  111.20  3.000
 K0H  CBF   CAT  CAP  111.48  3.000
 K0H  OAE   CAU  OAC  124.24  3.000
 K0H  OAC   CAU  CAQ  110.62  3.000
 K0H  OAE   CAU  CAQ  125.05  3.000
 K0H  OAH   CAV  NAK  123.30  3.000
 K0H  OAH   CAV  CBT  121.80  3.000
 K0H  NAK   CAV  CBT  114.90  3.000
 K0H  NAM   CAW  CBU  102.47  3.000
 K0H  CBU   CAW  CBK  111.10  3.000
 K0H  NAM   CAW  CBK  111.09  3.000
 K0H  CBU   CAW  CBG  109.25  3.000
 K0H  CBK   CAW  CBG  112.89  3.000
 K0H  NAM   CAW  CBG  109.53  3.000
 K0H  HAX   CAX  CBN  106.44  3.000
 K0H  HAX   CAX  CBC  107.99  3.000
 K0H  CBN   CAX  CBC  117.65  3.000
 K0H  HAX   CAX  CAY  108.41  3.000
 K0H  CBC   CAX  CAY  113.92  3.000
 K0H  CBN   CAX  CAY  101.87  3.000
 K0H  HAY   CAY  NAL  109.64  3.000
 K0H  HAY   CAY  CAX  110.17  3.000
 K0H  NAL   CAY  CAX  103.53  3.000
 K0H  HAY   CAY  CAS  112.11  3.000
 K0H  CAX   CAY  CAS  106.52  3.000
 K0H  NAL   CAY  CAS  114.44  3.000
 K0H  HBA   CBA  HBB  108.26  3.000
 K0H  HBA   CBA  NAL  111.49  3.000
 K0H  HBB   CBA  NAL  111.05  3.000
 K0H  HBA   CBA  CBN  111.83  3.000
 K0H  HBB   CBA  CBN  111.17  3.000
 K0H  NAL   CBA  CBN  103.02  3.000
 K0H  HBC   CBB  NAI  106.28  3.000
 K0H  HBC   CBB  CBP  108.35  3.000
 K0H  NAI   CBB  CBP  113.19  3.000
 K0H  HBC   CBB  CBJ  104.25  3.000
 K0H  NAI   CBB  CBJ  113.88  3.000
 K0H  CBP   CBB  CBJ  110.26  3.000
 K0H  HBD   CBC  CBP  118.19  3.000
 K0H  HBD   CBC  CAX  115.73  3.000
 K0H  CBP   CBC  CAX  126.01  3.000
 K0H  HBE   CBD  CBL  119.66  3.000
 K0H  HBE   CBD  CAP  118.58  3.000
 K0H  CBL   CBD  CAP  121.76  3.000
 K0H  HBF   CBF  NAK  107.64  3.000
 K0H  HBF   CBF  CAT  109.40  3.000
 K0H  NAK   CBF  CAT  111.18  3.000
 K0H  HBF   CBF  CAR  111.42  3.000
 K0H  CAT   CBF  CAR  108.26  3.000
 K0H  NAK   CBF  CAR  108.96  3.000
 K0H  OAG   CBG  CAW  120.91  3.000
 K0H  OAG   CBG  N    122.43  3.000
 K0H  CAW   CBG  N    116.62  3.000
 K0H  CLAA  CBI  CBV  117.87  3.000
 K0H  CLAA  CBI  CAP  119.89  3.000
 K0H  CBV   CBI  CAP  122.24  3.000
 K0H  HDL   CBJ  HBJ  105.00  3.000
 K0H  HDL   CBJ  CBB  111.26  3.000
 K0H  HBJ   CBJ  CBB  105.41  3.000
 K0H  HDL   CBJ  CAZ  111.42  3.000
 K0H  HBJ   CBJ  CAZ  108.57  3.000
 K0H  CBB   CBJ  CAZ  114.51  3.000
 K0H  HBK   CBK  CBO  120.72  3.000
 K0H  HBK   CBK  CAW  116.63  3.000
 K0H  CBO   CBK  CAW  122.57  3.000
 K0H  HBL   CBL  CBS  120.31  3.000
 K0H  HBL   CBL  CBD  119.89  3.000
 K0H  CBS   CBL  CBD  119.79  3.000
 K0H  HDN   CBM  HBM  109.22  3.000
 K0H  HDN   CBM  HDM  109.38  3.000
 K0H  HBM   CBM  HDM  109.35  3.000
 K0H  HDN   CBM  OAC  111.53  3.000
 K0H  HBM   CBM  OAC  111.33  3.000
 K0H  HDM   CBM  OAC  105.95  3.000
 K0H  HBN   CBN  HDO  108.32  3.000
 K0H  HBN   CBN  CBA  112.29  3.000
 K0H  HDO   CBN  CBA  110.54  3.000
 K0H  HBN   CBN  CAX  112.92  3.000
 K0H  HDO   CBN  CAX  110.58  3.000
 K0H  CBA   CBN  CAX  102.13  3.000
 K0H  HBO   CBO  CBK  121.15  3.000
 K0H  HBO   CBO  CD   117.01  3.000
 K0H  CBK   CBO  CD   121.80  3.000
 K0H  HBP   CBP  CBC  117.56  3.000
 K0H  HBP   CBP  CBB  115.40  3.000
 K0H  CBC   CBP  CBB  127.01  3.000
 K0H  HG3   CBR  HBR  108.32  3.000
 K0H  HG3   CBR  NAM  110.90  3.000
 K0H  HBR   CBR  NAM  111.54  3.000
 K0H  HG3   CBR  CBW  110.84  3.000
 K0H  HBR   CBR  CBW  112.37  3.000
 K0H  NAM   CBR  CBW  102.85  3.000
 K0H  HBS   CBS  CBV  119.59  3.000
 K0H  HBS   CBS  CBL  120.58  3.000
 K0H  CBV   CBS  CBL  119.83  3.000
 K0H  HBT   CBT  HG5  108.19  3.000
 K0H  HBT   CBT  HG4  107.35  3.000
 K0H  HG5   CBT  HG4  108.76  3.000
 K0H  HBT   CBT  CAV  108.89  3.000
 K0H  HG5   CBT  CAV  113.73  3.000
 K0H  HG4   CBT  CAV  109.72  3.000
 K0H  HG6   CBU  HBU  108.04  3.000
 K0H  HG6   CBU  CBW  113.96  3.000
 K0H  HBU   CBU  CBW  109.66  3.000
 K0H  HG6   CBU  CAW  111.65  3.000
 K0H  HBU   CBU  CAW  109.90  3.000
 K0H  CBW   CBU  CAW  103.56  3.000
 K0H  HBV   CBV  CBS  120.46  3.000
 K0H  HBV   CBV  CBI  120.17  3.000
 K0H  CBS   CBV  CBI  119.37  3.000
 K0H  HBW   CBW  HG7  107.95  3.000
 K0H  HBW   CBW  CBU  112.85  3.000
 K0H  HG7   CBW  CBU  110.87  3.000
 K0H  HBW   CBW  CBR  112.14  3.000
 K0H  HG7   CBW  CBR  110.35  3.000
 K0H  CBU   CBW  CBR  102.66  3.000
 K0H  CBB   NAI  CAS  121.22  3.000
 K0H  CBB   NAI  CAQ  122.47  3.000
 K0H  CAS   NAI  CAQ  114.31  3.000
 K0H  HAK   NAK  CBF  116.86  3.000
 K0H  HAK   NAK  CAV  119.09  3.000
 K0H  CBF   NAK  CAV  123.90  3.000
 K0H  CBA   NAL  CAY  111.95  3.000
 K0H  CAY   NAL  C    119.42  3.000
 K0H  CBA   NAL  C    127.56  3.000
 K0H  CBR   NAM  CAW  112.91  3.000
 K0H  CAW   NAM  CAR  119.55  3.000
 K0H  CBR   NAM  CAR  127.52  3.000
 K0H  CBM   OAC  CAU  117.49  3.000
 K0H  OAF   CAR  NAM  122.11  3.000
 K0H  NAM   CAR  CBF  117.65  3.000
 K0H  OAF   CAR  CBF  120.15  3.000
 K0H  HAR   CAQ  HAQ  106.13  3.000
 K0H  HAR   CAQ  NAI  111.32  3.000
 K0H  HAQ   CAQ  NAI  110.14  3.000
 K0H  HAR   CAQ  CAU  109.73  3.000
 K0H  HAQ   CAQ  CAU  107.25  3.000
 K0H  NAI   CAQ  CAU  112.02  3.000
 K0H  HAZ   CAZ  HA1  107.34  3.000
 K0H  HAZ   CAZ  HA0  107.66  3.000
 K0H  HA1   CAZ  HA0  107.55  3.000
 K0H  HAZ   CAZ  CBJ  110.64  3.000
 K0H  HA1   CAZ  CBJ  113.03  3.000
 K0H  HA0   CAZ  CBJ  110.40  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
 K0H  CONST_01  CBS   CBL  CBD  CAP     0.00   0.0  0
 K0H  CONST_02  CBS   CBV  CBI  CAP     0.00   0.0  0
 K0H  CONST_03  CBV   CBS  CBL  CBD     0.00   0.0  0
 K0H  CONST_04  CBV   CBI  CAP  CBD     0.00   0.0  0
 K0H  CONST_05  CBL   CBS  CBV  CBI     0.00   0.0  0
 K0H  CONST_06  CBL   CBD  CAP  CBI     0.00   0.0  0
 K0H  CONST_07  CAW   CBG  N    CA    180.00   0.0  0
 K0H  CONST_08  CAW   CBG  N    CD      0.00   0.0  0
 K0H  CONST_09  CBL   CBD  CAP  CAT   180.00   0.0  0
 K0H  CONST_10  CBV   CBI  CAP  CAT   180.00   0.0  0
 K0H  CONST_11  CLAA  CBI  CAP  CBD   180.00   0.0  0
 K0H  CONST_12  CLAA  CBI  CBV  CBS   180.00   0.0  0
 K0H  CONST_14  CAY   NAL  C    CA    180.00   0.0  0
 K0H  CONST_15  OAG   CBG  N    CA      0.00   0.0  0
 K0H  CONST_16  OAG   CBG  N    CD    180.00   0.0  0
 K0H  CONST_17  HBL   CBL  CBD  CAP   180.00   0.0  0
 K0H  CONST_18  HBV   CBV  CBI  CAP   180.00   0.0  0
 K0H  CONST_19  HBS   CBS  CBL  CBD   180.00   0.0  0
 K0H  CONST_20  HBE   CBD  CAP  CBI   180.00   0.0  0
 K0H  CONST_21  CBA   NAL  C    O     180.00   0.0  0
 K0H  CONST_22  CAY   NAL  C    O       0.00   0.0  0
 K0H  CONST_23  CBF   CAR  NAM  CAW   180.00   0.0  0
 K0H  CONST_24  OAF   CAR  NAM  CAW     0.00   0.0  0
 K0H  CONST_25  CBR   NAM  CAR  CBF     0.00   0.0  0
 K0H  CONST_26  OAF   CAR  NAM  CBR   180.00   0.0  0
 K0H  CONST_27  CBT   CAV  NAK  CBF   180.00   0.0  0
 K0H  CONST_28  OAH   CAV  NAK  CBF     0.00   0.0  0
 K0H  CONST_29  HAK   NAK  CAV  CBT     0.00   0.0  0
 K0H  Var_01    CD    CG   CB   CA     35.05  30.0  1
 K0H  Var_02    CAW   CBK  CBO  CD      1.97  30.0  1
 K0H  Var_03    CBW   CBR  NAM  CAW    17.98  30.0  1
 K0H  Var_04    CBR   CBW  CBU  CAW    39.30  30.0  1
 K0H  Var_05    NAL   CBA  CBN  CAX   -33.97  30.0  1
 K0H  Var_06    CBN   CBA  NAL  CAY    13.40  30.0  1
 K0H  Var_07    NAM   CBR  CBW  CBU   -34.87  30.0  1
 K0H  Var_08    CBF   CAT  CAP  CBD    94.85  30.0  2
 K0H  Var_09    OAE   CAU  CAQ  NAI    32.87  30.0  3
 K0H  Var_10    HA0   CAZ  CBJ  CBB   176.21  30.0  3
 K0H  Var_11    HDM   CBM  OAC  CAU   179.68  30.0  3
 K0H  Var_12    HG4   CBT  CAV  NAK  -129.13  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
 K0H  chir_01  CA   CB   N    C    positiv
 K0H  chir_02  CD   N    CBO  CG   positiv
 K0H  chir_03  CAW  CBU  CBG  CBK  positiv
 K0H  chir_04  CAX  CBN  CAY  CBC  negativ
 K0H  chir_05  CAY  NAL  CAX  CAS  negativ
 K0H  chir_06  CBB  NAI  CBJ  CBP  positiv
 K0H  chir_07  CBF  NAK  CAT  CAR  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
 K0H  plan-1  CAU   0.020
 K0H  plan-1  OAC   0.020
 K0H  plan-1  OAE   0.020
 K0H  plan-1  CAQ   0.020
 K0H  plan-2  CAP   0.020
 K0H  plan-2  CAT   0.020
 K0H  plan-2  CBD   0.020
 K0H  plan-2  CBI   0.020
 K0H  plan-2  CBL   0.020
 K0H  plan-2  CBS   0.020
 K0H  plan-2  CBV   0.020
 K0H  plan-2  CLAA  0.020
 K0H  plan-2  HBE   0.020
 K0H  plan-2  HBL   0.020
 K0H  plan-2  HBS   0.020
 K0H  plan-2  HBV   0.020
 K0H  plan-3  CAS   0.020
 K0H  plan-3  CAY   0.020
 K0H  plan-3  CBB   0.020
 K0H  plan-3  NAI   0.020
 K0H  plan-3  OAB   0.020
 K0H  plan-3  CAQ   0.020
 K0H  plan-4  CAV   0.020
 K0H  plan-4  CBF   0.020
 K0H  plan-4  CBT   0.020
 K0H  plan-4  NAK   0.020
 K0H  plan-4  OAH   0.020
 K0H  plan-4  HAK   0.020
 K0H  plan-5  CAW   0.020
 K0H  plan-5  CBF   0.020
 K0H  plan-5  CBR   0.020
 K0H  plan-5  NAM   0.020
 K0H  plan-5  OAF   0.020
 K0H  plan-5  CAR   0.020
 K0H  plan-6  CA    0.020
 K0H  plan-6  C     0.020
 K0H  plan-6  O     0.020
 K0H  plan-6  CAY   0.020
 K0H  plan-6  CBA   0.020
 K0H  plan-6  NAL   0.020
 K0H  plan-7  N     0.020
 K0H  plan-7  CA    0.020
 K0H  plan-7  CD    0.020
 K0H  plan-7  CAW   0.020
 K0H  plan-7  CBG   0.020
 K0H  plan-7  OAG   0.020

