# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 12:04:20 2022
#   Inital geometry file: a 215 line input string
#   Ligand name: (3~{S},7~{R},10~{R},13~{S})-4-[(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-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)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
 K1N  K1N  '(3~{S},7~{R},10~{R},13~{S})-4-[(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-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid'  ligand  87  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_K1N
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
 K1N  CAM  C   CH3    0  -0.776  23.4263  24.7356  26.5727
 K1N  CAS  C   CH2    0  -0.458  26.6984  24.2950  19.0151
 K1N  CAU  C   C      0   0.604  27.5640  26.1581  20.4413
 K1N  CAK  C   C      0   0.527  23.2669  24.6096  25.0786
 K1N  CAQ  C   CH2    0  -0.286  24.6965  24.1358  20.2719
 K1N  CAR  C   CH2    0  -0.470  25.4767  23.4073  19.1907
 K1N  CAT  C   CT     0  -0.077  27.0485  24.7188  20.4643
 K1N  N    N   NH1    0  -0.625  24.2240  25.2184  24.3513
 K1N  CA   C   CH1    0  -0.198  24.2044  25.2963  22.9181
 K1N  C    C   C      0   0.574  25.6222  25.1315  22.3826
 K1N  O    O   O      0  -0.482  26.5814  25.4802  23.0559
 K1N  CB   C   CH2    0  -0.526  23.6779  26.6692  22.4379
 K1N  CG   C   CR6    0   0.230  22.2980  26.9428  22.9538
 K1N  CD1  C   CR6    0  -0.113  21.1509  26.4332  22.3511
 K1N  CD2  C   CR16   0  -0.322  22.1229  27.6981  24.1117
 K1N  CE1  C   CR16   0  -0.199  19.8833  26.6606  22.8635
 K1N  CE2  C   CR16   0  -0.230  20.8654  27.9323  24.6469
 K1N  CZ   C   CR16   0  -0.278  19.7424  27.4118  24.0207
 K1N  CAX  C   C1     0  -0.127  28.0371  23.7693  21.0839
 K1N  CAY  C   C1     0  -0.273  29.3406  23.9991  21.0459
 K1N  CAZ  C   CH1    0  -0.057  29.8878  25.2416  20.4373
 K1N  CBA  C   CH2    0  -0.449  31.0231  25.9265  21.1904
 K1N  CBB  C   CH2    0  -0.486  30.9953  27.3380  20.6108
 K1N  CBC  C   CH1    0  -0.187  29.4955  27.6130  20.3625
 K1N  CBD  C   C      0   0.562  29.2865  28.2918  19.0161
 K1N  CBG  C   CH1    0  -0.150  29.5196  30.3042  17.7006
 K1N  CBH  C   C      0   0.555  30.5227  29.8047  16.6808
 K1N  CBK  C   CH1    0  -0.198  31.2752  29.9768  14.3819
 K1N  CBL  C   C      0   0.414  32.6016  30.7750  14.4567
 K1N  CBN  C   CH2    0  -0.473  30.4720  30.3277  13.1294
 K1N  CBO  C   CH2    0  -0.476  29.6731  31.5401  13.5758
 K1N  CBP  C   CH1    0  -0.082  29.2730  31.2100  15.0209
 K1N  CBQ  C   C1     0  -0.223  29.0592  32.4769  15.8088
 K1N  CBR  C   C1     0  -0.196  29.3224  32.7320  17.0866
 K1N  CBS  C   CH1    0  -0.326  29.8792  31.7502  18.0635
 K1N  CBT  C   CH2    0  -0.463  29.3799  31.8667  19.5002
 K1N  CBU  C   CH2    0  -0.284  29.7662  30.5166  20.0894
 K1N  NAP  N   NT     0  -0.495  25.7525  24.6674  21.1299
 K1N  NAW  N   NT     0  -0.501  28.8911  26.3002  20.3819
 K1N  NBF  N   NT     0  -0.494  29.5677  29.6045  18.9637
 K1N  NBJ  N   NT     0  -0.471  30.3433  30.3013  15.4508
 K1N  OAL  O   O      0  -0.490  22.3319  24.0019  24.5786
 K1N  OBE  O   O      0  -0.483  28.9477  27.6577  18.0295
 K1N  CL1  CL  CL     0  -0.130  21.2853  25.4683  20.9110
 K1N  HAM  H   HCH3   0   0.265  22.5917  25.3136  26.9712
 K1N  HZL  H   HCH3   0   0.263  23.3833  23.7473  27.0289
 K1N  HZM  H   HCH3   0   0.248  24.3529  25.2194  26.8759
 K1N  HAS  H   HCH2   0   0.269  27.5382  23.8055  18.5253
 K1N  HZP  H   HCH2   0   0.258  26.4275  25.1739  18.4250
 K1N  HZN  H   HCH2   0   0.245  24.0970  24.9410  19.8389
 K1N  HAQ  H   HCH2   0   0.264  24.0301  23.4728  20.8216
 K1N  HZO  H   HCH2   0   0.262  24.9001  23.2972  18.2736
 K1N  HAR  H   HCH2   0   0.249  25.7636  22.4108  19.5322
 K1N  H    H   HNH1   0   0.397  24.9616  25.7152  24.8256
 K1N  HA   H   HCH1   0   0.286  23.5489  24.5086  22.5499
 K1N  HB2  H   HCH2   0   0.275  24.3570  27.4431  22.8017
 K1N  HB1  H   HCH2   0   0.273  23.7067  26.7153  21.3482
 K1N  HD2  H   HCR6   0   0.259  22.9979  28.1103  24.5991
 K1N  HE1  H   HCR6   0   0.276  19.0142  26.2520  22.3658
 K1N  HE2  H   HCR6   0   0.259  20.7636  28.5214  25.5486
 K1N  HZ   H   HCR6   0   0.264  18.7547  27.5888  24.4252
 K1N  HAX  H   H      0   0.264  27.6428  22.8551  21.5121
 K1N  HAY  H   H      0   0.263  30.0520  23.2768  21.4272
 K1N  HAZ  H   HCH1   0   0.267  30.2366  25.0162  19.4188
 K1N  HZQ  H   HCH2   0   0.258  31.9798  25.4280  21.0406
 K1N  HBA  H   HCH2   0   0.246  30.8045  25.9369  22.2607
 K1N  HZR  H   HCH2   0   0.253  31.5531  27.3679  19.6723
 K1N  HBB  H   HCH2   0   0.270  31.4338  28.0817  21.2736
 K1N  HBC  H   HCH1   0   0.287  29.0743  28.2108  21.1738
 K1N  HBG  H   HCH1   0   0.279  28.5040  30.2661  17.2890
 K1N  HBK  H   HCH1   0   0.244  31.5097  28.9106  14.4093
 K1N  HZS  H   HCH2   0   0.235  29.8020  29.5055  12.8664
 K1N  HBN  H   HCH2   0   0.246  31.1099  30.5225  12.2689
 K1N  HBO  H   HCH2   0   0.240  30.2995  32.4351  13.5616
 K1N  HZT  H   HCH2   0   0.252  28.7965  31.7428  12.9614
 K1N  HBP  H   HCH1   0   0.263  28.3235  30.6576  14.9991
 K1N  HBQ  H   H      0   0.250  28.6120  33.2719  15.2196
 K1N  HBR  H   H      0   0.248  29.1221  33.7300  17.4628
 K1N  HBS  H   HCH1   0   0.273  30.9729  31.8465  18.0882
 K1N  HBT  H   HCH2   0   0.262  29.8285  32.7001  20.0398
 K1N  HZU  H   HCH2   0   0.246  28.2942  31.9905  19.5203
 K1N  HBU  H   HCH2   0   0.263  29.1410  30.2472  20.9390
 K1N  HZV  H   HCH2   0   0.247  30.8084  30.5147  20.4208
 K1N  O1   O   OC    -1  -0.610  33.4629  30.4061  13.6342
 K1N  OBI  O   O      0  -0.494  31.4510  29.0679  16.9827
 K1N  OAV  O   O      0  -0.486  26.7974  27.1090  20.4272
 K1N  OBM  O   O      0  -0.589  32.6843  31.6947  15.2879

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
 K1N  CBN  CBO  single    1.519  0.020  1.519
 K1N  CBN  CBK  single    1.529  0.020  1.529
 K1N  CBO  CBP  single    1.535  0.020  1.535
 K1N  CBL  CBK  single    1.550  0.020  1.550
 K1N  CBL  OBM  deloc     1.242  0.020  1.242
 K1N  CBK  NBJ  single    1.455  0.020  1.455
 K1N  CBP  NBJ  single    1.468  0.020  1.468
 K1N  CBP  CBQ  single    1.507  0.020  1.507
 K1N  NBJ  CBH  single    1.339  0.020  1.339
 K1N  CBQ  CBR  double    1.329  0.020  1.329
 K1N  CBH  OBI  double    1.223  0.020  1.223
 K1N  CBH  CBG  single    1.515  0.020  1.515
 K1N  CBR  CBS  single    1.493  0.020  1.493
 K1N  CBG  CBS  single    1.534  0.020  1.534
 K1N  CBG  NBF  single    1.445  0.020  1.445
 K1N  CBS  CBT  single    1.526  0.020  1.526
 K1N  OBE  CBD  double    1.221  0.020  1.221
 K1N  NBF  CBD  single    1.344  0.020  1.344
 K1N  NBF  CBU  single    1.462  0.020  1.462
 K1N  CBD  CBC  single    1.522  0.020  1.522
 K1N  CBT  CBU  single    1.523  0.020  1.523
 K1N  CAS  CAR  single    1.520  0.020  1.520
 K1N  CAS  CAT  single    1.550  0.020  1.550
 K1N  CAR  CAQ  single    1.519  0.020  1.519
 K1N  CAQ  NAP  single    1.461  0.020  1.461
 K1N  OAV  CAU  double    1.221  0.020  1.221
 K1N  CBC  NAW  single    1.445  0.020  1.445
 K1N  CBC  CBB  single    1.545  0.020  1.545
 K1N  CAU  NAW  single    1.336  0.020  1.336
 K1N  CAU  CAT  single    1.529  0.020  1.529
 K1N  NAW  CAZ  single    1.455  0.020  1.455
 K1N  CAT  NAP  single    1.458  0.020  1.458
 K1N  CAT  CAX  single    1.504  0.020  1.504
 K1N  CBB  CBA  single    1.526  0.020  1.526
 K1N  CL1  CD1  single    1.739  0.020  1.739
 K1N  CAZ  CAY  single    1.488  0.020  1.488
 K1N  CAZ  CBA  single    1.525  0.020  1.525
 K1N  NAP  C    single    1.342  0.020  1.342
 K1N  CAX  CAY  double    1.324  0.020  1.324
 K1N  C    CA   single    1.524  0.020  1.524
 K1N  C    O    double    1.223  0.020  1.223
 K1N  CD1  CE1  aromatic  1.386  0.020  1.386
 K1N  CD1  CG   aromatic  1.392  0.020  1.392
 K1N  CE1  CZ   aromatic  1.387  0.020  1.387
 K1N  CA   CB   single    1.547  0.020  1.547
 K1N  CA   N    single    1.435  0.020  1.435
 K1N  OAL  CAK  double    1.222  0.020  1.222
 K1N  CB   CG   single    1.498  0.020  1.498
 K1N  CG   CD2  aromatic  1.394  0.020  1.394
 K1N  CAK  N    single    1.348  0.020  1.348
 K1N  CAK  CAM  single    1.508  0.020  1.508
 K1N  CZ   CE2  aromatic  1.387  0.020  1.387
 K1N  CD2  CE2  aromatic  1.387  0.020  1.387
 K1N  CAM  HAM  single    0.970  0.020  1.090
 K1N  CAM  HZL  single    0.970  0.020  1.090
 K1N  CAM  HZM  single    0.970  0.020  1.090
 K1N  CAS  HAS  single    0.970  0.020  1.090
 K1N  CAS  HZP  single    0.970  0.020  1.090
 K1N  CAQ  HZN  single    0.970  0.020  1.090
 K1N  CAQ  HAQ  single    0.970  0.020  1.090
 K1N  CAR  HZO  single    0.970  0.020  1.090
 K1N  CAR  HAR  single    0.970  0.020  1.090
 K1N  N    H    single    0.860  0.020  1.020
 K1N  CA   HA   single    0.970  0.020  1.090
 K1N  CB   HB2  single    0.970  0.020  1.090
 K1N  CB   HB1  single    0.970  0.020  1.090
 K1N  CD2  HD2  single    0.930  0.020  1.080
 K1N  CE1  HE1  single    0.930  0.020  1.080
 K1N  CE2  HE2  single    0.930  0.020  1.080
 K1N  CZ   HZ   single    0.930  0.020  1.080
 K1N  CAX  HAX  single    0.930  0.020  1.080
 K1N  CAY  HAY  single    0.930  0.020  1.080
 K1N  CAZ  HAZ  single    0.970  0.020  1.090
 K1N  CBA  HZQ  single    0.970  0.020  1.090
 K1N  CBA  HBA  single    0.970  0.020  1.090
 K1N  CBB  HZR  single    0.970  0.020  1.090
 K1N  CBB  HBB  single    0.970  0.020  1.090
 K1N  CBC  HBC  single    0.970  0.020  1.090
 K1N  CBG  HBG  single    0.970  0.020  1.090
 K1N  CBK  HBK  single    0.970  0.020  1.090
 K1N  CBN  HZS  single    0.970  0.020  1.090
 K1N  CBN  HBN  single    0.970  0.020  1.090
 K1N  CBO  HBO  single    0.970  0.020  1.090
 K1N  CBO  HZT  single    0.970  0.020  1.090
 K1N  CBP  HBP  single    0.970  0.020  1.090
 K1N  CBQ  HBQ  single    0.930  0.020  1.080
 K1N  CBR  HBR  single    0.930  0.020  1.080
 K1N  CBS  HBS  single    0.970  0.020  1.090
 K1N  CBT  HBT  single    0.970  0.020  1.090
 K1N  CBT  HZU  single    0.970  0.020  1.090
 K1N  CBU  HBU  single    0.970  0.020  1.090
 K1N  CBU  HZV  single    0.970  0.020  1.090
 K1N  CBL  O1   deloc     1.247  0.020  1.247

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
 K1N  HZM  CAM  HZL  108.68  3.000
 K1N  HZM  CAM  HAM  108.31  3.000
 K1N  HZL  CAM  HAM  107.31  3.000
 K1N  HZM  CAM  CAK  113.78  3.000
 K1N  HZL  CAM  CAK  109.57  3.000
 K1N  HAM  CAM  CAK  108.99  3.000
 K1N  HZP  CAS  HAS  108.06  3.000
 K1N  HZP  CAS  CAT  109.94  3.000
 K1N  HAS  CAS  CAT  111.68  3.000
 K1N  HZP  CAS  CAR  109.44  3.000
 K1N  HAS  CAS  CAR  114.16  3.000
 K1N  CAT  CAS  CAR  103.48  3.000
 K1N  OAV  CAU  NAW  122.68  3.000
 K1N  NAW  CAU  CAT  115.83  3.000
 K1N  OAV  CAU  CAT  121.43  3.000
 K1N  OAL  CAK  N    123.18  3.000
 K1N  N    CAK  CAM  114.96  3.000
 K1N  OAL  CAK  CAM  121.86  3.000
 K1N  HAQ  CAQ  HZN  108.22  3.000
 K1N  HAQ  CAQ  NAP  111.56  3.000
 K1N  HZN  CAQ  NAP  111.16  3.000
 K1N  HAQ  CAQ  CAR  112.43  3.000
 K1N  HZN  CAQ  CAR  110.66  3.000
 K1N  NAP  CAQ  CAR  102.78  3.000
 K1N  HAR  CAR  HZO  108.09  3.000
 K1N  HAR  CAR  CAQ  110.48  3.000
 K1N  HZO  CAR  CAQ  112.08  3.000
 K1N  HAR  CAR  CAS  110.97  3.000
 K1N  HZO  CAR  CAS  112.78  3.000
 K1N  CAQ  CAR  CAS  102.41  3.000
 K1N  NAP  CAT  CAX  111.96  3.000
 K1N  CAX  CAT  CAU  112.26  3.000
 K1N  NAP  CAT  CAU  109.86  3.000
 K1N  CAX  CAT  CAS  111.16  3.000
 K1N  NAP  CAT  CAS  102.50  3.000
 K1N  CAU  CAT  CAS  108.63  3.000
 K1N  H    N    CA   116.95  3.000
 K1N  H    N    CAK  119.24  3.000
 K1N  CA   N    CAK  123.62  3.000
 K1N  HA   CA   CB   109.40  3.000
 K1N  HA   CA   C    111.28  3.000
 K1N  CB   CA   C    107.67  3.000
 K1N  HA   CA   N    107.85  3.000
 K1N  CB   CA   N    111.27  3.000
 K1N  C    CA   N    109.40  3.000
 K1N  NAP  C    O    122.44  3.000
 K1N  O    C    CA   120.36  3.000
 K1N  NAP  C    CA   117.10  3.000
 K1N  HB1  CB   HB2  106.64  3.000
 K1N  HB1  CB   CG   111.13  3.000
 K1N  HB2  CB   CG   109.19  3.000
 K1N  HB1  CB   CA   109.79  3.000
 K1N  HB2  CB   CA   108.30  3.000
 K1N  CG   CB   CA   111.63  3.000
 K1N  CD2  CG   CD1  117.03  3.000
 K1N  CD2  CG   CB   120.05  3.000
 K1N  CD1  CG   CB   122.88  3.000
 K1N  CL1  CD1  CE1  117.90  3.000
 K1N  CE1  CD1  CG   122.23  3.000
 K1N  CL1  CD1  CG   119.86  3.000
 K1N  HD2  CD2  CE2  119.65  3.000
 K1N  HD2  CD2  CG   118.60  3.000
 K1N  CE2  CD2  CG   121.75  3.000
 K1N  HE1  CE1  CZ   120.46  3.000
 K1N  HE1  CE1  CD1  120.18  3.000
 K1N  CZ   CE1  CD1  119.36  3.000
 K1N  HE2  CE2  CZ   120.29  3.000
 K1N  HE2  CE2  CD2  119.93  3.000
 K1N  CZ   CE2  CD2  119.77  3.000
 K1N  HZ   CZ   CE2  120.59  3.000
 K1N  HZ   CZ   CE1  119.56  3.000
 K1N  CE2  CZ   CE1  119.85  3.000
 K1N  HAX  CAX  CAY  121.06  3.000
 K1N  HAX  CAX  CAT  117.13  3.000
 K1N  CAY  CAX  CAT  121.71  3.000
 K1N  HAY  CAY  CAZ  117.34  3.000
 K1N  HAY  CAY  CAX  121.38  3.000
 K1N  CAZ  CAY  CAX  121.24  3.000
 K1N  HAZ  CAZ  NAW  109.33  3.000
 K1N  HAZ  CAZ  CBA  108.26  3.000
 K1N  NAW  CAZ  CBA  101.66  3.000
 K1N  HAZ  CAZ  CAY  108.92  3.000
 K1N  CBA  CAZ  CAY  116.54  3.000
 K1N  NAW  CAZ  CAY  111.79  3.000
 K1N  HBA  CBA  HZQ  108.36  3.000
 K1N  HBA  CBA  CBB  111.08  3.000
 K1N  HZQ  CBA  CBB  112.77  3.000
 K1N  HBA  CBA  CAZ  109.82  3.000
 K1N  HZQ  CBA  CAZ  112.36  3.000
 K1N  CBB  CBA  CAZ  102.37  3.000
 K1N  HBB  CBB  HZR  107.39  3.000
 K1N  HBB  CBB  CBC  111.55  3.000
 K1N  HZR  CBB  CBC  110.66  3.000
 K1N  HBB  CBB  CBA  113.16  3.000
 K1N  HZR  CBB  CBA  110.03  3.000
 K1N  CBC  CBB  CBA  104.08  3.000
 K1N  HBC  CBC  NAW  109.02  3.000
 K1N  HBC  CBC  CBD  111.09  3.000
 K1N  NAW  CBC  CBD  111.06  3.000
 K1N  HBC  CBC  CBB  110.64  3.000
 K1N  NAW  CBC  CBB  104.02  3.000
 K1N  CBD  CBC  CBB  110.78  3.000
 K1N  OBE  CBD  NBF  122.28  3.000
 K1N  NBF  CBD  CBC  116.20  3.000
 K1N  OBE  CBD  CBC  121.42  3.000
 K1N  HBG  CBG  NBF  110.01  3.000
 K1N  HBG  CBG  CBS  109.80  3.000
 K1N  NBF  CBG  CBS  104.00  3.000
 K1N  HBG  CBG  CBH  110.43  3.000
 K1N  NBF  CBG  CBH  114.00  3.000
 K1N  CBS  CBG  CBH  108.35  3.000
 K1N  OBI  CBH  NBJ  123.51  3.000
 K1N  OBI  CBH  CBG  122.34  3.000
 K1N  NBJ  CBH  CBG  114.05  3.000
 K1N  HBK  CBK  NBJ  109.69  3.000
 K1N  HBK  CBK  CBN  110.95  3.000
 K1N  NBJ  CBK  CBN  102.37  3.000
 K1N  HBK  CBK  CBL  108.53  3.000
 K1N  NBJ  CBK  CBL  113.44  3.000
 K1N  CBN  CBK  CBL  111.78  3.000
 K1N  O1   CBL  OBM  127.90  3.000
 K1N  O1   CBL  CBK  114.02  3.000
 K1N  OBM  CBL  CBK  118.07  3.000
 K1N  HBN  CBN  HZS  107.67  3.000
 K1N  HBN  CBN  CBO  113.43  3.000
 K1N  HZS  CBN  CBO  110.41  3.000
 K1N  HBN  CBN  CBK  112.39  3.000
 K1N  HZS  CBN  CBK  110.28  3.000
 K1N  CBO  CBN  CBK  102.64  3.000
 K1N  HZT  CBO  HBO  107.55  3.000
 K1N  HZT  CBO  CBP  111.17  3.000
 K1N  HBO  CBO  CBP  109.74  3.000
 K1N  HZT  CBO  CBN  113.96  3.000
 K1N  HBO  CBO  CBN  110.39  3.000
 K1N  CBP  CBO  CBN  104.01  3.000
 K1N  HBP  CBP  NBJ  108.95  3.000
 K1N  HBP  CBP  CBQ  108.09  3.000
 K1N  NBJ  CBP  CBQ  118.07  3.000
 K1N  HBP  CBP  CBO  108.33  3.000
 K1N  CBQ  CBP  CBO  110.38  3.000
 K1N  NBJ  CBP  CBO  102.63  3.000
 K1N  HBQ  CBQ  CBR  117.56  3.000
 K1N  HBQ  CBQ  CBP  112.97  3.000
 K1N  CBR  CBQ  CBP  129.47  3.000
 K1N  HBR  CBR  CBS  116.54  3.000
 K1N  HBR  CBR  CBQ  118.24  3.000
 K1N  CBS  CBR  CBQ  125.22  3.000
 K1N  HBS  CBS  CBT  107.34  3.000
 K1N  HBS  CBS  CBR  109.18  3.000
 K1N  CBT  CBS  CBR  116.36  3.000
 K1N  HBS  CBS  CBG  108.76  3.000
 K1N  CBT  CBS  CBG  102.60  3.000
 K1N  CBR  CBS  CBG  112.20  3.000
 K1N  HZU  CBT  HBT  108.26  3.000
 K1N  HZU  CBT  CBU  110.20  3.000
 K1N  HBT  CBT  CBU  112.46  3.000
 K1N  HZU  CBT  CBS  110.56  3.000
 K1N  HBT  CBT  CBS  112.96  3.000
 K1N  CBU  CBT  CBS  102.33  3.000
 K1N  HZV  CBU  HBU  108.08  3.000
 K1N  HZV  CBU  NBF  111.20  3.000
 K1N  HBU  CBU  NBF  111.62  3.000
 K1N  HZV  CBU  CBT  111.13  3.000
 K1N  HBU  CBU  CBT  112.06  3.000
 K1N  NBF  CBU  CBT  102.75  3.000
 K1N  C    NAP  CAT  120.01  3.000
 K1N  C    NAP  CAQ  127.14  3.000
 K1N  CAT  NAP  CAQ  112.79  3.000
 K1N  CBC  NAW  CAZ  112.01  3.000
 K1N  CAZ  NAW  CAU  126.97  3.000
 K1N  CBC  NAW  CAU  120.84  3.000
 K1N  CBU  NBF  CBG  112.05  3.000
 K1N  CBU  NBF  CBD  127.43  3.000
 K1N  CBG  NBF  CBD  120.02  3.000
 K1N  CBP  NBJ  CBK  112.95  3.000
 K1N  CBP  NBJ  CBH  126.61  3.000
 K1N  CBK  NBJ  CBH  120.43  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
 K1N  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 K1N  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 K1N  CONST_03  CE2  CZ   CE1  CD1    0.00   0.0  0
 K1N  CONST_04  CE2  CD2  CG   CD1    0.00   0.0  0
 K1N  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 K1N  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 K1N  CONST_07  CBC  NAW  CAU  CAT  180.00   0.0  0
 K1N  CONST_08  CAZ  NAW  CAU  CAT    0.00   0.0  0
 K1N  CONST_09  CE1  CD1  CG   CB   180.00   0.0  0
 K1N  CONST_10  CE2  CD2  CG   CB   180.00   0.0  0
 K1N  CONST_11  CL1  CD1  CG   CD2  180.00   0.0  0
 K1N  CONST_12  CL1  CD1  CE1  CZ   180.00   0.0  0
 K1N  CONST_13  CBG  NBF  CBD  CBC  180.00   0.0  0
 K1N  CONST_14  CBU  NBF  CBD  CBC    0.00   0.0  0
 K1N  CONST_15  OAV  CAU  NAW  CAZ  180.00   0.0  0
 K1N  CONST_16  OAV  CAU  NAW  CBC    0.00   0.0  0
 K1N  CONST_17  HE1  CE1  CD1  CG   180.00   0.0  0
 K1N  CONST_18  HE2  CE2  CD2  CG   180.00   0.0  0
 K1N  CONST_19  HZ   CZ   CE1  CD1  180.00   0.0  0
 K1N  CONST_20  HD2  CD2  CG   CD1  180.00   0.0  0
 K1N  CONST_21  CA   C    NAP  CAQ    0.00   0.0  0
 K1N  CONST_22  O    C    NAP  CAQ  180.00   0.0  0
 K1N  CONST_23  CA   C    NAP  CAT  180.00   0.0  0
 K1N  CONST_24  O    C    NAP  CAT    0.00   0.0  0
 K1N  CONST_25  OBE  CBD  NBF  CBG    0.00   0.0  0
 K1N  CONST_26  OBE  CBD  NBF  CBU  180.00   0.0  0
 K1N  CONST_27  CA   N    CAK  CAM  180.00   0.0  0
 K1N  CONST_28  OAL  CAK  N    CA     0.00   0.0  0
 K1N  CONST_29  H    N    CAK  CAM    0.00   0.0  0
 K1N  Var_01    NAP  CAQ  CAR  CAS  -35.74  30.0  1
 K1N  Var_02    CAT  CAS  CAR  CAQ   39.71  30.0  1
 K1N  Var_03    CAT  NAP  CAQ  CAR   18.98  30.0  1
 K1N  Var_04    CAZ  CAY  CAX  CAT    2.67  30.0  1
 K1N  Var_05    CBC  CBB  CBA  CAZ   35.18  30.0  1
 K1N  Var_06    CBT  CBU  NBF  CBG   18.17  30.0  1
 K1N  Var_07    CBP  CBO  CBN  CBK  -38.92  30.0  1
 K1N  Var_08    NBF  CBU  CBT  CBS  -35.54  30.0  1
 K1N  Var_09    CD1  CG   CB   CA   -81.88  30.0  2
 K1N  Var_10    HAM  CAM  CAK  N    115.13  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
 K1N  chir_01  CAT  CAU  NAP  CAX  positiv
 K1N  chir_02  CA   N    CB   C    negativ
 K1N  chir_03  CAZ  NAW  CAY  CBA  positiv
 K1N  chir_04  CBC  NAW  CBB  CBD  negativ
 K1N  chir_05  CBG  NBF  CBH  CBS  positiv
 K1N  chir_06  CBK  NBJ  CBN  CBL  negativ
 K1N  chir_07  CBP  NBJ  CBQ  CBO  negativ
 K1N  chir_08  CBS  CBT  CBG  CBR  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
 K1N  plan-1  CBK  0.020
 K1N  plan-1  CBL  0.020
 K1N  plan-1  O1   0.020
 K1N  plan-1  OBM  0.020
 K1N  plan-2  CB   0.020
 K1N  plan-2  CG   0.020
 K1N  plan-2  CD1  0.020
 K1N  plan-2  CD2  0.020
 K1N  plan-2  CE1  0.020
 K1N  plan-2  CE2  0.020
 K1N  plan-2  CZ   0.020
 K1N  plan-2  CL1  0.020
 K1N  plan-2  HD2  0.020
 K1N  plan-2  HE1  0.020
 K1N  plan-2  HE2  0.020
 K1N  plan-2  HZ   0.020
 K1N  plan-3  CAQ  0.020
 K1N  plan-3  CAT  0.020
 K1N  plan-3  CA   0.020
 K1N  plan-3  C    0.020
 K1N  plan-3  O    0.020
 K1N  plan-3  NAP  0.020
 K1N  plan-4  CBC  0.020
 K1N  plan-4  CBD  0.020
 K1N  plan-4  CBG  0.020
 K1N  plan-4  CBU  0.020
 K1N  plan-4  NBF  0.020
 K1N  plan-4  OBE  0.020
 K1N  plan-5  CBG  0.020
 K1N  plan-5  CBH  0.020
 K1N  plan-5  CBK  0.020
 K1N  plan-5  CBP  0.020
 K1N  plan-5  NBJ  0.020
 K1N  plan-5  OBI  0.020
 K1N  plan-6  CAM  0.020
 K1N  plan-6  CAK  0.020
 K1N  plan-6  N    0.020
 K1N  plan-6  CA   0.020
 K1N  plan-6  OAL  0.020
 K1N  plan-6  H    0.020
 K1N  plan-7  CAU  0.020
 K1N  plan-7  CAT  0.020
 K1N  plan-7  CAZ  0.020
 K1N  plan-7  CBC  0.020
 K1N  plan-7  NAW  0.020
 K1N  plan-7  OAV  0.020

