# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 07:38:50 2022
#   Inital geometry file: a 219 line input string
#   Ligand name: 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]ethanoic acid
#   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)=O)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
 K0K  K0K  '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]ethanoic acid'  ligand  89  48  .  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_K0K
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
 K0K  N    N   NR5    0  -0.501  48.2503  32.7272   2.8639
 K0K  CA   C   CR15   0  -0.184  49.5965  33.2311   3.0286
 K0K  C    C   C      0   0.558  50.1159  32.9793   4.4365
 K0K  O    O   O      0  -0.481  49.3609  32.7047   5.3548
 K0K  CB   C   CH2    0  -0.486  49.4665  34.7478   2.7636
 K0K  CG   C   CH2    0  -0.448  48.1353  34.8814   2.0308
 K0K  CD   C   CR15   0  -0.056  47.2869  33.8053   2.7019
 K0K  CAP  C   CR6    0   0.232  48.8331  26.3818  -0.3052
 K0K  CAS  C   C      0   0.561  51.4836  34.1714   6.8967
 K0K  CAT  C   CH2    0  -0.530  48.5680  27.6860   0.3829
 K0K  CAU  C   C      0   0.413  50.1757  35.1191   9.6753
 K0K  CAW  C   CR5    0  -0.084  46.5795  30.9954   2.4682
 K0K  CAX  C   CH1    0  -0.327  53.4905  33.3738   5.7175
 K0K  CAY  C   CH1    0  -0.146  51.9997  33.1018   5.9480
 K0K  CBA  C   CH2    0  -0.282  52.4722  33.1955   3.5850
 K0K  CBB  C   CH1    0  -0.104  52.5637  32.8101   8.6344
 K0K  CBC  C   C1     0  -0.186  54.3657  32.9066   6.8333
 K0K  CBD  C   CR16   0  -0.321  49.7587  26.3206  -1.3451
 K0K  CBF  C   CH1    0  -0.199  47.3313  28.4012  -0.2119
 K0K  CBG  C   C      0   0.602  48.0283  31.4163   2.7250
 K0K  CBI  C   CR6    0  -0.117  48.1583  25.2055   0.0110
 K0K  CBJ  C   CH2    0  -0.490  52.5663  32.6651  10.1580
 K0K  CBK  C   C1     0  -0.124  45.7645  32.0873   1.8328
 K0K  CBL  C   CR16   0  -0.231  49.9976  25.1464  -2.0422
 K0K  CBN  C   CH2    0  -0.464  53.7214  32.7583   4.3414
 K0K  CBO  C   C1     0  -0.272  46.0744  33.3676   1.9620
 K0K  CBP  C   C1     0  -0.214  53.9709  32.6713   8.0822
 K0K  CBR  C   CH2    0  -0.284  45.8272  28.6871   2.2954
 K0K  CBS  C   CR16   0  -0.277  49.3075  23.9917  -1.7029
 K0K  CBT  C   CH3    0  -0.776  47.2300  28.1933  -3.9849
 K0K  CBU  C   CH2    0  -0.456  45.9407  30.5216   3.7964
 K0K  CBV  C   CR16   0  -0.198  48.3844  24.0186  -0.6686
 K0K  CBW  C   CH2    0  -0.473  45.0109  29.3991   3.3622
 K0K  NAI  N   NT     0  -0.449  51.8993  34.0406   8.1716
 K0K  NAK  N   NH1    0  -0.623  47.4777  28.6094  -1.6249
 K0K  NAL  N   NT     0  -0.499  51.4353  33.1634   4.6188
 K0K  NAM  N   NR5    0  -0.493  46.5581  29.7800   1.6607
 K0K  OAC  O   OC    -1  -0.612  49.8864  36.1377  10.3326
 K0K  OAE  O   O      0  -0.595  49.4740  34.1131   9.4737
 K0K  OAG  O   O      0  -0.487  48.9181  30.5862   2.8344
 K0K  OAH  O   O      0  -0.490  46.0653  26.9735  -2.2917
 K0K  CLA  CL  CL     0  -0.130  46.9800  25.2002   1.2883
 K0K  HA   H   HCR5   0   0.286  50.2430  32.7672   2.2808
 K0K  HB2  H   HCH2   0   0.269  50.3114  35.1266   2.1913
 K0K  HB1  H   HCH2   0   0.254  49.4346  35.3020   3.7040
 K0K  HG2  H   HCH2   0   0.245  48.2478  34.6539   0.9683
 K0K  HG1  H   HCH2   0   0.258  47.6978  35.8744   2.1253
 K0K  HD   H   HCR5   0   0.267  46.9849  34.1745   3.6926
 K0K  HG3  H   HCH2   0   0.255  52.3240  35.1243   9.8951
 K0K  HAQ  H   HCH2   0   0.250  51.7611  36.0765   8.5576
 K0K  HAT  H   HCH2   0   0.274  48.4296  27.5462   1.4563
 K0K  HG4  H   HCH2   0   0.275  49.4354  28.3384   0.2598
 K0K  HAX  H   HCH1   0   0.272  53.6301  34.4580   5.6018
 K0K  HAY  H   HCH1   0   0.281  51.8609  32.0955   6.3541
 K0K  HG6  H   HCH3   0   0.238  52.8772  31.1596  11.6735
 K0K  HAZ  H   HCH3   0   0.225  52.2217  30.5215  10.1693
 K0K  HG5  H   HCH3   0   0.227  53.9254  30.9545  10.2806
 K0K  HG7  H   HCH2   0   0.263  52.2385  32.5216   2.7625
 K0K  HBA  H   HCH2   0   0.248  52.5933  34.2027   3.1774
 K0K  HBB  H   HCH1   0   0.258  51.9663  31.9635   8.2810
 K0K  HBC  H   H      0   0.248  55.4189  32.7954   6.5963
 K0K  HBD  H   HCR6   0   0.258  50.3018  27.2197  -1.6088
 K0K  HBF  H   HCH1   0   0.287  46.4496  27.7795  -0.0619
 K0K  HG8  H   HCH2   0   0.234  53.2691  33.3676  10.6131
 K0K  HBJ  H   HCH2   0   0.254  51.5732  32.9059  10.5367
 K0K  HBK  H   H      0   0.264  44.8687  31.7826   1.3036
 K0K  HBL  H   HCR6   0   0.260  50.7216  25.1334  -2.8459
 K0K  HG9  H   HCH2   0   0.247  53.7649  31.6687   4.4104
 K0K  HBN  H   HCH2   0   0.262  54.6370  33.1080   3.8656
 K0K  HBO  H   H      0   0.263  45.4364  34.1436   1.5569
 K0K  HBP  H   H      0   0.244  54.7278  32.3477   8.7890
 K0K  HHA  H   HCH2   0   0.264  45.1998  28.1576   1.5802
 K0K  HBR  H   HCH2   0   0.246  46.5124  27.9666   2.7506
 K0K  HBS  H   HCR6   0   0.264  49.4840  23.0673  -2.2365
 K0K  HHB  H   HCH3   0   0.263  46.3249  28.3506  -4.5700
 K0K  HHC  H   HCH3   0   0.249  47.8640  29.0727  -4.0794
 K0K  HBT  H   HCH3   0   0.265  47.7559  27.3437  -4.4222
 K0K  HBU  H   HCH2   0   0.259  46.7133  30.1205   4.4563
 K0K  HHD  H   HCH2   0   0.269  45.4415  31.3376   4.3160
 K0K  HBV  H   HCR6   0   0.276  47.8423  23.1237  -0.3940
 K0K  HBW  H   HCH2   0   0.249  44.0882  29.7973   2.9358
 K0K  HHE  H   HCH2   0   0.263  44.7415  28.7339   4.1811
 K0K  HAK  H   HNH1   0   0.396  48.1288  29.3211  -1.9167
 K0K  CAR  C   C      0   0.578  47.1978  29.7512   0.4823
 K0K  CAQ  C   CH2    0  -0.463  51.6023  35.1308   9.0779
 K0K  CAZ  C   CH3    0  -0.669  52.9210  31.2471  10.5881
 K0K  OAB  O   O      0  -0.493  50.8641  35.1418   6.4854
 K0K  OAF  O   O      0  -0.484  47.7243  30.7436  -0.0009
 K0K  CAV  C   C      0   0.525  46.8612  27.8610  -2.5609

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
 K0K  CBL  CBS  aromatic  1.387  0.020  1.387
 K0K  CBL  CBD  aromatic  1.386  0.020  1.386
 K0K  CBT  CAV  single    1.508  0.020  1.508
 K0K  CBS  CBV  aromatic  1.387  0.020  1.387
 K0K  CBD  CAP  aromatic  1.394  0.020  1.394
 K0K  CAV  NAK  single    1.348  0.020  1.348
 K0K  CAV  OAH  double    1.222  0.020  1.222
 K0K  NAK  CBF  single    1.436  0.020  1.436
 K0K  CBV  CBI  aromatic  1.386  0.020  1.386
 K0K  CAP  CBI  aromatic  1.393  0.020  1.393
 K0K  CAP  CAT  single    1.498  0.020  1.498
 K0K  CBI  CLA  single    1.738  0.020  1.738
 K0K  CAT  CBF  single    1.547  0.020  1.547
 K0K  CBF  CAR  single    1.524  0.020  1.524
 K0K  OAF  CAR  double    1.223  0.020  1.223
 K0K  CAR  NAM  single    1.341  0.020  1.341
 K0K  CBO  CBK  double    1.324  0.020  1.324
 K0K  CBO  CD   single    1.486  0.020  1.486
 K0K  CBK  CAW  single    1.503  0.020  1.503
 K0K  NAM  CBR  single    1.460  0.020  1.460
 K0K  NAM  CAW  single    1.459  0.020  1.459
 K0K  CG   CD   single    1.526  0.020  1.526
 K0K  CG   CB   single    1.525  0.020  1.525
 K0K  CD   N    single    1.455  0.020  1.455
 K0K  CBR  CBW  single    1.520  0.020  1.520
 K0K  CAW  CBG  single    1.530  0.020  1.530
 K0K  CAW  CBU  single    1.548  0.020  1.548
 K0K  CB   CA   single    1.545  0.020  1.545
 K0K  CBG  N    single    1.337  0.020  1.337
 K0K  CBG  OAG  double    1.222  0.020  1.222
 K0K  N    CA   single    1.447  0.020  1.447
 K0K  CA   C    single    1.522  0.020  1.522
 K0K  CBW  CBU  single    1.521  0.020  1.521
 K0K  CBA  NAL  single    1.465  0.020  1.465
 K0K  CBA  CBN  single    1.524  0.020  1.524
 K0K  C    NAL  single    1.345  0.020  1.345
 K0K  C    O    double    1.220  0.020  1.220
 K0K  NAL  CAY  single    1.445  0.020  1.445
 K0K  CBN  CAX  single    1.525  0.020  1.525
 K0K  CAX  CAY  single    1.533  0.020  1.533
 K0K  CAX  CBC  single    1.493  0.020  1.493
 K0K  CAY  CAS  single    1.520  0.020  1.520
 K0K  OAB  CAS  double    1.222  0.020  1.222
 K0K  CAS  NAI  single    1.347  0.020  1.347
 K0K  CBC  CBP  double    1.331  0.020  1.331
 K0K  NAI  CBB  single    1.473  0.020  1.473
 K0K  NAI  CAQ  single    1.449  0.020  1.449
 K0K  CBP  CBB  single    1.518  0.020  1.518
 K0K  CBB  CBJ  single    1.530  0.020  1.530
 K0K  CAQ  CAU  single    1.547  0.020  1.547
 K0K  OAE  CAU  deloc     1.243  0.020  1.243
 K0K  CAU  OAC  deloc     1.246  0.020  1.246
 K0K  CBJ  CAZ  single    1.524  0.020  1.524
 K0K  CA   HA   single    0.970  0.020  1.090
 K0K  CB   HB2  single    0.970  0.020  1.090
 K0K  CB   HB1  single    0.970  0.020  1.090
 K0K  CG   HG2  single    0.970  0.020  1.090
 K0K  CG   HG1  single    0.970  0.020  1.090
 K0K  CD   HD   single    0.970  0.020  1.090
 K0K  CAQ  HG3  single    0.970  0.020  1.090
 K0K  CAQ  HAQ  single    0.970  0.020  1.090
 K0K  CAT  HAT  single    0.970  0.020  1.090
 K0K  CAT  HG4  single    0.970  0.020  1.090
 K0K  CAX  HAX  single    0.970  0.020  1.090
 K0K  CAY  HAY  single    0.970  0.020  1.090
 K0K  CAZ  HG6  single    0.970  0.020  1.090
 K0K  CAZ  HAZ  single    0.970  0.020  1.090
 K0K  CAZ  HG5  single    0.970  0.020  1.090
 K0K  CBA  HG7  single    0.970  0.020  1.090
 K0K  CBA  HBA  single    0.970  0.020  1.090
 K0K  CBB  HBB  single    0.970  0.020  1.090
 K0K  CBC  HBC  single    0.930  0.020  1.080
 K0K  CBD  HBD  single    0.930  0.020  1.080
 K0K  CBF  HBF  single    0.970  0.020  1.090
 K0K  CBJ  HG8  single    0.970  0.020  1.090
 K0K  CBJ  HBJ  single    0.970  0.020  1.090
 K0K  CBK  HBK  single    0.930  0.020  1.080
 K0K  CBL  HBL  single    0.930  0.020  1.080
 K0K  CBN  HG9  single    0.970  0.020  1.090
 K0K  CBN  HBN  single    0.970  0.020  1.090
 K0K  CBO  HBO  single    0.930  0.020  1.080
 K0K  CBP  HBP  single    0.930  0.020  1.080
 K0K  CBR  HHA  single    0.970  0.020  1.090
 K0K  CBR  HBR  single    0.970  0.020  1.090
 K0K  CBS  HBS  single    0.930  0.020  1.080
 K0K  CBT  HHB  single    0.970  0.020  1.090
 K0K  CBT  HHC  single    0.970  0.020  1.090
 K0K  CBT  HBT  single    0.970  0.020  1.090
 K0K  CBU  HBU  single    0.970  0.020  1.090
 K0K  CBU  HHD  single    0.970  0.020  1.090
 K0K  CBV  HBV  single    0.930  0.020  1.080
 K0K  CBW  HBW  single    0.970  0.020  1.090
 K0K  CBW  HHE  single    0.970  0.020  1.090
 K0K  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
 K0K  CBG  N    CD   127.24  3.000
 K0K  CBG  N    CA   120.52  3.000
 K0K  CD   N    CA   111.76  3.000
 K0K  HA   CA   CB   110.45  3.000
 K0K  HA   CA   C    111.18  3.000
 K0K  CB   CA   C    110.48  3.000
 K0K  HA   CA   N    108.97  3.000
 K0K  C    CA   N    111.43  3.000
 K0K  CB   CA   N    104.13  3.000
 K0K  NAL  C    O    122.41  3.000
 K0K  O    C    CA   121.49  3.000
 K0K  NAL  C    CA   115.96  3.000
 K0K  HB1  CB   HB2  107.38  3.000
 K0K  HB1  CB   CG   110.11  3.000
 K0K  HB2  CB   CG   113.22  3.000
 K0K  HB1  CB   CA   110.67  3.000
 K0K  HB2  CB   CA   111.50  3.000
 K0K  CG   CB   CA   103.99  3.000
 K0K  HG1  CG   HG2  108.39  3.000
 K0K  HG1  CG   CD   112.43  3.000
 K0K  HG2  CG   CD   109.76  3.000
 K0K  HG1  CG   CB   112.88  3.000
 K0K  HG2  CG   CB   111.05  3.000
 K0K  CD   CG   CB   102.25  3.000
 K0K  HD   CD   CBO  108.87  3.000
 K0K  HD   CD   CG   108.19  3.000
 K0K  CBO  CD   CG   116.26  3.000
 K0K  HD   CD   N    109.29  3.000
 K0K  CG   CD   N    101.74  3.000
 K0K  CBO  CD   N    112.17  3.000
 K0K  CBI  CAP  CBD  117.02  3.000
 K0K  CBI  CAP  CAT  123.05  3.000
 K0K  CBD  CAP  CAT  119.90  3.000
 K0K  OAB  CAS  NAI  123.49  3.000
 K0K  NAI  CAS  CAY  114.68  3.000
 K0K  OAB  CAS  CAY  121.38  3.000
 K0K  HG4  CAT  HAT  106.74  3.000
 K0K  HG4  CAT  CBF  108.38  3.000
 K0K  HAT  CAT  CBF  109.63  3.000
 K0K  HG4  CAT  CAP  109.12  3.000
 K0K  HAT  CAT  CAP  111.26  3.000
 K0K  CBF  CAT  CAP  111.55  3.000
 K0K  OAE  CAU  OAC  128.02  3.000
 K0K  OAC  CAU  CAQ  114.31  3.000
 K0K  OAE  CAU  CAQ  117.66  3.000
 K0K  NAM  CAW  CBU  102.35  3.000
 K0K  CBU  CAW  CBK  111.17  3.000
 K0K  NAM  CAW  CBK  111.29  3.000
 K0K  CBU  CAW  CBG  109.33  3.000
 K0K  NAM  CAW  CBG  109.62  3.000
 K0K  CBK  CAW  CBG  112.60  3.000
 K0K  HAX  CAX  CBN  106.49  3.000
 K0K  HAX  CAX  CBC  108.23  3.000
 K0K  CBN  CAX  CBC  117.34  3.000
 K0K  HAX  CAX  CAY  108.33  3.000
 K0K  CBC  CAX  CAY  113.72  3.000
 K0K  CBN  CAX  CAY  102.20  3.000
 K0K  HAY  CAY  NAL  109.33  3.000
 K0K  HAY  CAY  CAX  110.03  3.000
 K0K  NAL  CAY  CAX  103.53  3.000
 K0K  HAY  CAY  CAS  111.87  3.000
 K0K  CAX  CAY  CAS  107.41  3.000
 K0K  NAL  CAY  CAS  114.29  3.000
 K0K  HBA  CBA  HG7  108.20  3.000
 K0K  HBA  CBA  NAL  111.21  3.000
 K0K  HG7  CBA  NAL  111.58  3.000
 K0K  HBA  CBA  CBN  111.00  3.000
 K0K  HG7  CBA  CBN  111.92  3.000
 K0K  NAL  CBA  CBN  102.92  3.000
 K0K  HBB  CBB  NAI  107.36  3.000
 K0K  HBB  CBB  CBP  108.52  3.000
 K0K  NAI  CBB  CBP  112.35  3.000
 K0K  HBB  CBB  CBJ  104.42  3.000
 K0K  CBP  CBB  CBJ  110.60  3.000
 K0K  NAI  CBB  CBJ  113.12  3.000
 K0K  HBC  CBC  CBP  118.34  3.000
 K0K  HBC  CBC  CAX  115.96  3.000
 K0K  CBP  CBC  CAX  125.64  3.000
 K0K  HBD  CBD  CBL  119.63  3.000
 K0K  HBD  CBD  CAP  118.58  3.000
 K0K  CBL  CBD  CAP  121.79  3.000
 K0K  HBF  CBF  NAK  107.51  3.000
 K0K  HBF  CBF  CAT  109.28  3.000
 K0K  NAK  CBF  CAT  111.33  3.000
 K0K  HBF  CBF  CAR  111.84  3.000
 K0K  CAT  CBF  CAR  107.72  3.000
 K0K  NAK  CBF  CAR  109.19  3.000
 K0K  OAG  CBG  CAW  121.17  3.000
 K0K  OAG  CBG  N    122.42  3.000
 K0K  CAW  CBG  N    116.38  3.000
 K0K  CLA  CBI  CBV  117.93  3.000
 K0K  CLA  CBI  CAP  119.87  3.000
 K0K  CBV  CBI  CAP  122.20  3.000
 K0K  HBJ  CBJ  HG8  107.41  3.000
 K0K  HBJ  CBJ  CBB  108.87  3.000
 K0K  HG8  CBJ  CBB  110.78  3.000
 K0K  HBJ  CBJ  CAZ  108.64  3.000
 K0K  HG8  CBJ  CAZ  109.33  3.000
 K0K  CBB  CBJ  CAZ  111.69  3.000
 K0K  HBK  CBK  CBO  120.87  3.000
 K0K  HBK  CBK  CAW  116.75  3.000
 K0K  CBO  CBK  CAW  122.30  3.000
 K0K  HBL  CBL  CBS  120.31  3.000
 K0K  HBL  CBL  CBD  119.94  3.000
 K0K  CBS  CBL  CBD  119.76  3.000
 K0K  HBN  CBN  HG9  108.31  3.000
 K0K  HBN  CBN  CBA  112.33  3.000
 K0K  HG9  CBN  CBA  110.48  3.000
 K0K  HBN  CBN  CAX  113.07  3.000
 K0K  HG9  CBN  CAX  110.58  3.000
 K0K  CBA  CBN  CAX  102.00  3.000
 K0K  HBO  CBO  CBK  121.24  3.000
 K0K  HBO  CBO  CD   117.10  3.000
 K0K  CBK  CBO  CD   121.64  3.000
 K0K  HBP  CBP  CBC  117.20  3.000
 K0K  HBP  CBP  CBB  115.91  3.000
 K0K  CBC  CBP  CBB  126.89  3.000
 K0K  HBR  CBR  HHA  108.31  3.000
 K0K  HBR  CBR  NAM  111.13  3.000
 K0K  HHA  CBR  NAM  111.52  3.000
 K0K  HBR  CBR  CBW  110.67  3.000
 K0K  HHA  CBR  CBW  112.29  3.000
 K0K  NAM  CBR  CBW  102.90  3.000
 K0K  HBS  CBS  CBV  119.54  3.000
 K0K  HBS  CBS  CBL  120.62  3.000
 K0K  CBV  CBS  CBL  119.83  3.000
 K0K  HBT  CBT  HHC  108.28  3.000
 K0K  HBT  CBT  HHB  107.32  3.000
 K0K  HHC  CBT  HHB  108.71  3.000
 K0K  HBT  CBT  CAV  108.96  3.000
 K0K  HHC  CBT  CAV  113.74  3.000
 K0K  HHB  CBT  CAV  109.62  3.000
 K0K  HHD  CBU  HBU  108.13  3.000
 K0K  HHD  CBU  CBW  114.15  3.000
 K0K  HBU  CBU  CBW  109.50  3.000
 K0K  HHD  CBU  CAW  111.68  3.000
 K0K  HBU  CBU  CAW  109.80  3.000
 K0K  CBW  CBU  CAW  103.49  3.000
 K0K  HBV  CBV  CBS  120.47  3.000
 K0K  HBV  CBV  CBI  120.14  3.000
 K0K  CBS  CBV  CBI  119.40  3.000
 K0K  HHE  CBW  HBW  107.91  3.000
 K0K  HHE  CBW  CBU  112.79  3.000
 K0K  HBW  CBW  CBU  111.04  3.000
 K0K  HHE  CBW  CBR  111.99  3.000
 K0K  HBW  CBW  CBR  110.52  3.000
 K0K  CBU  CBW  CBR  102.58  3.000
 K0K  CBB  NAI  CAS  121.17  3.000
 K0K  CBB  NAI  CAQ  121.64  3.000
 K0K  CAS  NAI  CAQ  117.11  3.000
 K0K  HAK  NAK  CBF  116.95  3.000
 K0K  HAK  NAK  CAV  119.12  3.000
 K0K  CBF  NAK  CAV  123.80  3.000
 K0K  CBA  NAL  CAY  111.94  3.000
 K0K  CAY  NAL  C    120.14  3.000
 K0K  CBA  NAL  C    127.01  3.000
 K0K  CBR  NAM  CAW  112.97  3.000
 K0K  CAW  NAM  CAR  119.81  3.000
 K0K  CBR  NAM  CAR  127.21  3.000
 K0K  OAF  CAR  NAM  122.35  3.000
 K0K  NAM  CAR  CBF  117.45  3.000
 K0K  OAF  CAR  CBF  120.08  3.000
 K0K  HAQ  CAQ  HG3  105.44  3.000
 K0K  HAQ  CAQ  NAI  108.92  3.000
 K0K  HG3  CAQ  NAI  109.20  3.000
 K0K  HAQ  CAQ  CAU  108.96  3.000
 K0K  HG3  CAQ  CAU  108.72  3.000
 K0K  NAI  CAQ  CAU  115.15  3.000
 K0K  HG5  CAZ  HAZ  107.67  3.000
 K0K  HG5  CAZ  HG6  107.24  3.000
 K0K  HAZ  CAZ  HG6  107.65  3.000
 K0K  HG5  CAZ  CBJ  112.62  3.000
 K0K  HAZ  CAZ  CBJ  111.18  3.000
 K0K  HG6  CAZ  CBJ  110.27  3.000
 K0K  OAH  CAV  NAK  123.25  3.000
 K0K  OAH  CAV  CBT  121.82  3.000
 K0K  NAK  CAV  CBT  114.93  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
 K0K  CONST_01  CBS  CBL  CBD  CAP     0.00   0.0  0
 K0K  CONST_02  CBS  CBV  CBI  CAP     0.00   0.0  0
 K0K  CONST_03  CBV  CBS  CBL  CBD     0.00   0.0  0
 K0K  CONST_04  CBV  CBI  CAP  CBD     0.00   0.0  0
 K0K  CONST_05  CBL  CBS  CBV  CBI     0.00   0.0  0
 K0K  CONST_06  CBL  CBD  CAP  CBI     0.00   0.0  0
 K0K  CONST_07  CAW  CBG  N    CA    180.00   0.0  0
 K0K  CONST_08  CAW  CBG  N    CD      0.00   0.0  0
 K0K  CONST_09  CBL  CBD  CAP  CAT   180.00   0.0  0
 K0K  CONST_10  CBV  CBI  CAP  CAT   180.00   0.0  0
 K0K  CONST_11  CLA  CBI  CAP  CBD   180.00   0.0  0
 K0K  CONST_12  CLA  CBI  CBV  CBS   180.00   0.0  0
 K0K  CONST_14  CAY  NAL  C    CA    180.00   0.0  0
 K0K  CONST_15  OAG  CBG  N    CA      0.00   0.0  0
 K0K  CONST_16  OAG  CBG  N    CD    180.00   0.0  0
 K0K  CONST_17  HBL  CBL  CBD  CAP   180.00   0.0  0
 K0K  CONST_18  HBV  CBV  CBI  CAP   180.00   0.0  0
 K0K  CONST_19  HBS  CBS  CBL  CBD   180.00   0.0  0
 K0K  CONST_20  HBD  CBD  CAP  CBI   180.00   0.0  0
 K0K  CONST_21  CBA  NAL  C    O     180.00   0.0  0
 K0K  CONST_22  CAY  NAL  C    O       0.00   0.0  0
 K0K  CONST_23  CBF  CAR  NAM  CAW   180.00   0.0  0
 K0K  CONST_24  OAF  CAR  NAM  CAW     0.00   0.0  0
 K0K  CONST_25  CBR  NAM  CAR  CBF     0.00   0.0  0
 K0K  CONST_26  OAF  CAR  NAM  CBR   180.00   0.0  0
 K0K  CONST_27  CBT  CAV  NAK  CBF   180.00   0.0  0
 K0K  CONST_28  OAH  CAV  NAK  CBF     0.00   0.0  0
 K0K  CONST_29  HAK  NAK  CAV  CBT     0.00   0.0  0
 K0K  Var_01    CD   CG   CB   CA     35.47  30.0  1
 K0K  Var_02    CAW  CBK  CBO  CD      2.56  30.0  1
 K0K  Var_03    CBW  CBR  NAM  CAW    17.16  30.0  1
 K0K  Var_04    CBR  CBW  CBU  CAW    39.62  30.0  1
 K0K  Var_05    NAL  CBA  CBN  CAX   -34.91  30.0  1
 K0K  Var_06    CBN  CBA  NAL  CAY    15.29  30.0  1
 K0K  Var_07    NAM  CBR  CBW  CBU   -34.61  30.0  1
 K0K  Var_08    CBF  CAT  CAP  CBD    95.78  30.0  2
 K0K  Var_09    OAE  CAU  CAQ  NAI     8.85  30.0  3
 K0K  Var_10    HG6  CAZ  CBJ  CBB  -177.74  30.0  3
 K0K  Var_11    HHB  CBT  CAV  NAK  -128.48  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
 K0K  chir_01  CA   CB   N    C    positiv
 K0K  chir_02  CD   N    CBO  CG   positiv
 K0K  chir_03  CAW  CBK  CBG  CBU  negativ
 K0K  chir_04  CAX  CBN  CAY  CBC  negativ
 K0K  chir_05  CAY  NAL  CAX  CAS  negativ
 K0K  chir_06  CBB  NAI  CBP  CBJ  negativ
 K0K  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
 K0K  plan-1  CAU  0.020
 K0K  plan-1  OAC  0.020
 K0K  plan-1  OAE  0.020
 K0K  plan-1  CAQ  0.020
 K0K  plan-2  CAP  0.020
 K0K  plan-2  CAT  0.020
 K0K  plan-2  CBD  0.020
 K0K  plan-2  CBI  0.020
 K0K  plan-2  CBL  0.020
 K0K  plan-2  CBS  0.020
 K0K  plan-2  CBV  0.020
 K0K  plan-2  CLA  0.020
 K0K  plan-2  HBD  0.020
 K0K  plan-2  HBL  0.020
 K0K  plan-2  HBS  0.020
 K0K  plan-2  HBV  0.020
 K0K  plan-3  CAS  0.020
 K0K  plan-3  CAY  0.020
 K0K  plan-3  CBB  0.020
 K0K  plan-3  NAI  0.020
 K0K  plan-3  CAQ  0.020
 K0K  plan-3  OAB  0.020
 K0K  plan-4  CAW  0.020
 K0K  plan-4  CBF  0.020
 K0K  plan-4  CBR  0.020
 K0K  plan-4  NAM  0.020
 K0K  plan-4  CAR  0.020
 K0K  plan-4  OAF  0.020
 K0K  plan-5  CBF  0.020
 K0K  plan-5  CBT  0.020
 K0K  plan-5  NAK  0.020
 K0K  plan-5  OAH  0.020
 K0K  plan-5  HAK  0.020
 K0K  plan-5  CAV  0.020
 K0K  plan-6  CA   0.020
 K0K  plan-6  C    0.020
 K0K  plan-6  O    0.020
 K0K  plan-6  CAY  0.020
 K0K  plan-6  CBA  0.020
 K0K  plan-6  NAL  0.020
 K0K  plan-7  N    0.020
 K0K  plan-7  CA   0.020
 K0K  plan-7  CD   0.020
 K0K  plan-7  CAW  0.020
 K0K  plan-7  CBG  0.020
 K0K  plan-7  OAG  0.020

