# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 11:52:45 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9
#
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
 2K2  2K2  N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide  ligand  73  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2K2
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
 2K2  OAD  O  O     0  -0.481  36.3708  29.8133   -9.0064
 2K2  CAX  C  CR5   0   0.505  36.6499  29.0334   -9.9059
 2K2  NAU  N  NR15  0  -0.669  35.8534  28.0386  -10.3581
 2K2  CAS  C  CH2   0  -0.299  36.4168  27.2647  -11.4334
 2K2  CBA  C  CR56  0  -0.042  37.7474  27.9216  -11.6131
 2K2  CBB  C  CR56  0  -0.231  37.8842  28.9585  -10.7177
 2K2  CBH  C  CR56  0   0.060  39.0621  29.7301  -10.6892
 2K2  CBC  C  CR56  0   0.033  39.5292  30.8460   -9.9091
 2K2  CAO  C  CR16  0  -0.405  38.9891  31.6115   -8.8729
 2K2  CAI  C  CR16  0  -0.264  39.7304  32.6558   -8.3514
 2K2  CAK  C  CR16  0  -0.271  41.0051  32.9536   -8.8486
 2K2  CAQ  C  CR16  0  -0.326  41.5670  32.2130   -9.8723
 2K2  CBE  C  CR56  0   0.337  40.8180  31.1580  -10.3912
 2K2  NBM  N  NT    0  -0.467  45.3005  28.1605  -11.3773
 2K2  CBI  C  CR56  0   0.333  40.0963  29.4243  -11.5959
 2K2  CBJ  C  CR56  0   0.344  39.9590  28.3570  -12.4956
 2K2  CBG  C  CR56  0   0.051  38.7770  27.6049  -12.5000
 2K2  CBD  C  CR56  0   0.038  38.9486  26.5808  -13.4864
 2K2  CAP  C  CR16  0  -0.401  38.1177  25.5471  -13.9143
 2K2  CAJ  C  CR16  0  -0.265  38.5767  24.6742  -14.8812
 2K2  CAL  C  CR16  0  -0.266  39.8592  24.8317  -15.4117
 2K2  CAR  C  CR16  0  -0.309  40.6990  25.8552  -15.0065
 2K2  CBF  C  CR56  0   0.337  40.2374  26.7491  -14.0388
 2K2  NBN  N  NR5   0  -0.656  41.1433  30.2893  -11.3995
 2K2  CBQ  C  CT    0   0.364  42.1934  28.3631  -13.5513
 2K2  CBP  C  CH1   0   0.011  43.0904  27.7482  -12.4399
 2K2  OAV  O  O2    0  -0.484  42.3904  27.5091  -11.2546
 2K2  CAA  C  CH3   0  -0.413  42.0171  26.1721  -11.0077
 2K2  CAC  C  CH3   0  -0.714  42.8070  28.1169  -14.9225
 2K2  OAW  O  O2    0  -0.497  42.0992  29.7707  -13.4452
 2K2  CBK  C  CH1   0   0.166  42.3254  30.4208  -12.2338
 2K2  CAT  C  CH2   0  -0.497  43.6261  29.9990  -11.5187
 2K2  CAB  C  CH3   0  -0.537  45.0890  27.7726   -9.9869
 2K2  CAY  C  C     0   0.521  46.3809  27.7165  -12.0648
 2K2  OAE  O  O     0  -0.477  46.4766  27.7783  -13.2826
 2K2  CAZ  C  CR6   0  -0.056  47.5091  27.1284  -11.2766
 2K2  CAM  C  CR16  0  -0.280  47.8653  25.8023  -11.4994
 2K2  CAG  C  CR16  0  -0.245  48.9566  25.2548  -10.8394
 2K2  CAF  C  CR16  0  -0.255  49.7137  26.0366   -9.9769
 2K2  CAH  C  CR16  0  -0.244  49.3723  27.3669   -9.7698
 2K2  CAN  C  CR16  0  -0.269  48.2693  27.9108  -10.4122
 2K2  NBO  N  NR5   0  -0.662  40.8298  27.8551  -13.4398
 2K2  CBL  C  CH1   0  -0.098  44.2109  28.7401  -12.1497
 2K2  H1   H  HCH2  0   0.267  35.8008  27.3204  -12.3361
 2K2  H2   H  HCR6  0   0.265  38.0040  31.3886   -8.4904
 2K2  H3   H  HCR6  0   0.251  39.3199  33.2539   -7.5483
 2K2  H4   H  HCR6  0   0.257  41.5651  33.7768   -8.4244
 2K2  H5   H  HCR6  0   0.265  42.5551  32.4516  -10.2434
 2K2  H6   H  HCR6  0   0.255  37.1273  25.4238  -13.4957
 2K2  H7   H  HCR6  0   0.256  37.9461  23.8664  -15.2277
 2K2  H8   H  HCR6  0   0.259  40.2144  24.1390  -16.1635
 2K2  H9   H  HCR6  0   0.266  41.6785  25.9232  -15.4489
 2K2  H10  H  HCH1  0   0.263  43.5158  26.8167  -12.8360
 2K2  H11  H  HCH3  0   0.243  41.6885  26.1143   -9.9716
 2K2  H12  H  HCH3  0   0.223  41.1964  25.8318  -11.6458
 2K2  H13  H  HCH3  0   0.220  42.8620  25.4891  -11.1427
 2K2  H14  H  HCH3  0   0.252  43.1389  27.0911  -15.0505
 2K2  H15  H  HCH3  0   0.271  42.1094  28.3681  -15.7204
 2K2  H16  H  HCH3  0   0.279  43.6839  28.7514  -15.0347
 2K2  H17  H  HCH1  0   0.285  42.4033  31.4773  -12.5001
 2K2  H18  H  HCH2  0   0.272  43.4203  29.8682  -10.4578
 2K2  H19  H  HCH2  0   0.277  44.3549  30.8054  -11.6013
 2K2  H20  H  HCH3  0   0.262  45.9298  28.0570   -9.3614
 2K2  H21  H  HCH3  0   0.267  44.2122  28.2726   -9.5937
 2K2  H22  H  HCH3  0   0.246  44.9315  26.6978   -9.8843
 2K2  H23  H  HCR6  0   0.262  47.2864  25.1910  -12.1802
 2K2  H24  H  HCR6  0   0.262  49.2195  24.2183  -11.0056
 2K2  H25  H  HCR6  0   0.262  50.5698  25.6110   -9.4699
 2K2  H26  H  HCR6  0   0.263  49.9631  27.9831   -9.1050
 2K2  H27  H  HCR6  0   0.268  48.0073  28.9485  -10.2438
 2K2  H28  H  HCH1  0   0.296  44.6525  29.0253  -13.1028
 2K2  H29  H  HNR5  0   0.403  34.9312  27.8720   -9.9905
 2K2  H30  H  HCH2  0   0.266  36.5111  26.2079  -11.1654

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
 2K2  CAL  CAR  aromatic  1.385  0.020  1.385
 2K2  CAL  CAJ  aromatic  1.397  0.020  1.397
 2K2  CAC  CBQ  single    1.522  0.020  1.522
 2K2  CAR  CBF  aromatic  1.396  0.020  1.396
 2K2  CAJ  CAP  aromatic  1.381  0.020  1.381
 2K2  CBF  CBD  aromatic  1.412  0.020  1.412
 2K2  CBF  NBO  aromatic  1.390  0.020  1.390
 2K2  CAP  CBD  aromatic  1.394  0.020  1.394
 2K2  CBQ  OAW  single    1.415  0.020  1.415
 2K2  CBQ  NBO  single    1.459  0.020  1.459
 2K2  CBQ  CBP  single    1.555  0.020  1.555
 2K2  OAW  CBK  single    1.393  0.020  1.393
 2K2  CBD  CBG  aromatic  1.432  0.020  1.432
 2K2  NBO  CBJ  aromatic  1.379  0.020  1.379
 2K2  OAE  CAY  double    1.223  0.020  1.223
 2K2  CBP  CBL  single    1.524  0.020  1.524
 2K2  CBP  OAV  single    1.397  0.020  1.397
 2K2  CBG  CBJ  aromatic  1.401  0.020  1.401
 2K2  CBG  CBA  aromatic  1.395  0.020  1.395
 2K2  CBJ  CBI  aromatic  1.403  0.020  1.403
 2K2  CBL  NBM  single    1.456  0.020  1.456
 2K2  CBL  CAT  single    1.525  0.020  1.525
 2K2  CBK  NBN  single    1.453  0.020  1.453
 2K2  CBK  CAT  single    1.543  0.020  1.543
 2K2  CAY  NBM  single    1.355  0.020  1.355
 2K2  CAY  CAZ  single    1.497  0.020  1.497
 2K2  CAM  CAZ  aromatic  1.391  0.020  1.391
 2K2  CAM  CAG  aromatic  1.388  0.020  1.388
 2K2  CBA  CAS  single    1.495  0.020  1.495
 2K2  CBA  CBB  aromatic  1.377  0.020  1.377
 2K2  NBM  CAB  single    1.459  0.020  1.459
 2K2  CBI  NBN  aromatic  1.372  0.020  1.372
 2K2  CBI  CBH  aromatic  1.409  0.020  1.409
 2K2  CAS  NAU  single    1.440  0.020  1.440
 2K2  NBN  CBE  aromatic  1.370  0.020  1.370
 2K2  OAV  CAA  single    1.410  0.020  1.410
 2K2  CAZ  CAN  aromatic  1.392  0.020  1.392
 2K2  CAG  CAF  aromatic  1.389  0.020  1.389
 2K2  CBB  CBH  aromatic  1.408  0.020  1.408
 2K2  CBB  CAX  single    1.479  0.020  1.479
 2K2  CBH  CBC  aromatic  1.439  0.020  1.439
 2K2  NAU  CAX  single    1.352  0.020  1.352
 2K2  CBE  CBC  aromatic  1.411  0.020  1.411
 2K2  CBE  CAQ  aromatic  1.394  0.020  1.394
 2K2  CAX  OAD  double    1.223  0.020  1.223
 2K2  CBC  CAO  aromatic  1.397  0.020  1.397
 2K2  CAN  CAH  aromatic  1.387  0.020  1.387
 2K2  CAQ  CAK  aromatic  1.383  0.020  1.383
 2K2  CAF  CAH  aromatic  1.389  0.020  1.389
 2K2  CAO  CAI  aromatic  1.383  0.020  1.383
 2K2  CAK  CAI  aromatic  1.400  0.020  1.400
 2K2  CAS  H1   single    0.970  0.020  1.090
 2K2  CAO  H2   single    0.930  0.020  1.080
 2K2  CAI  H3   single    0.930  0.020  1.080
 2K2  CAK  H4   single    0.930  0.020  1.080
 2K2  CAQ  H5   single    0.930  0.020  1.080
 2K2  CAP  H6   single    0.930  0.020  1.080
 2K2  CAJ  H7   single    0.930  0.020  1.080
 2K2  CAL  H8   single    0.930  0.020  1.080
 2K2  CAR  H9   single    0.930  0.020  1.080
 2K2  CBP  H10  single    0.970  0.020  1.090
 2K2  CAA  H11  single    0.970  0.020  1.090
 2K2  CAA  H12  single    0.970  0.020  1.090
 2K2  CAA  H13  single    0.970  0.020  1.090
 2K2  CAC  H14  single    0.970  0.020  1.090
 2K2  CAC  H15  single    0.970  0.020  1.090
 2K2  CAC  H16  single    0.970  0.020  1.090
 2K2  CBK  H17  single    0.970  0.020  1.090
 2K2  CAT  H18  single    0.970  0.020  1.090
 2K2  CAT  H19  single    0.970  0.020  1.090
 2K2  CAB  H20  single    0.970  0.020  1.090
 2K2  CAB  H21  single    0.970  0.020  1.090
 2K2  CAB  H22  single    0.970  0.020  1.090
 2K2  CAM  H23  single    0.930  0.020  1.080
 2K2  CAG  H24  single    0.930  0.020  1.080
 2K2  CAF  H25  single    0.930  0.020  1.080
 2K2  CAH  H26  single    0.930  0.020  1.080
 2K2  CAN  H27  single    0.930  0.020  1.080
 2K2  CBL  H28  single    0.970  0.020  1.090
 2K2  NAU  H29  single    0.860  0.020  1.020
 2K2  CAS  H30  single    0.970  0.020  1.090

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
 2K2  CBB  CAX  NAU  105.71  3.000
 2K2  NAU  CAX  OAD  125.51  3.000
 2K2  CBB  CAX  OAD  128.78  3.000
 2K2  H29  NAU  CAS  122.84  3.000
 2K2  H29  NAU  CAX  122.63  3.000
 2K2  CAS  NAU  CAX  114.51  3.000
 2K2  H30  CAS  H1   107.45  3.000
 2K2  H30  CAS  CBA  112.15  3.000
 2K2  H1   CAS  CBA  112.31  3.000
 2K2  H30  CAS  NAU  111.71  3.000
 2K2  H1   CAS  NAU  111.62  3.000
 2K2  CBA  CAS  NAU  101.64  3.000
 2K2  CBG  CBA  CBB  120.73  3.000
 2K2  CBB  CBA  CAS  109.96  3.000
 2K2  CBG  CBA  CAS  129.30  3.000
 2K2  CBH  CBB  CBA  120.59  3.000
 2K2  CBH  CBB  CAX  131.23  3.000
 2K2  CBA  CBB  CAX  108.18  3.000
 2K2  CBI  CBH  CBC  106.19  3.000
 2K2  CBC  CBH  CBB  134.99  3.000
 2K2  CBI  CBH  CBB  118.81  3.000
 2K2  CBE  CBC  CAO  119.04  3.000
 2K2  CAO  CBC  CBH  134.54  3.000
 2K2  CBE  CBC  CBH  106.42  3.000
 2K2  H2   CAO  CAI  120.75  3.000
 2K2  H2   CAO  CBC  120.16  3.000
 2K2  CAI  CAO  CBC  119.10  3.000
 2K2  H3   CAI  CAK  119.42  3.000
 2K2  H3   CAI  CAO  119.60  3.000
 2K2  CAK  CAI  CAO  120.98  3.000
 2K2  H4   CAK  CAQ  119.17  3.000
 2K2  H4   CAK  CAI  119.58  3.000
 2K2  CAQ  CAK  CAI  121.25  3.000
 2K2  H5   CAQ  CBE  122.00  3.000
 2K2  H5   CAQ  CAK  120.45  3.000
 2K2  CBE  CAQ  CAK  117.55  3.000
 2K2  NBN  CBE  CAQ  128.77  3.000
 2K2  CAQ  CBE  CBC  122.07  3.000
 2K2  NBN  CBE  CBC  109.16  3.000
 2K2  CBL  NBM  CAY  117.25  3.000
 2K2  CAY  NBM  CAB  120.79  3.000
 2K2  CBL  NBM  CAB  120.19  3.000
 2K2  NBN  CBI  CBJ  130.25  3.000
 2K2  NBN  CBI  CBH  109.34  3.000
 2K2  CBJ  CBI  CBH  120.41  3.000
 2K2  NBO  CBJ  CBG  109.58  3.000
 2K2  CBG  CBJ  CBI  119.54  3.000
 2K2  NBO  CBJ  CBI  130.87  3.000
 2K2  CBD  CBG  CBJ  106.56  3.000
 2K2  CBJ  CBG  CBA  119.91  3.000
 2K2  CBD  CBG  CBA  133.51  3.000
 2K2  CBF  CBD  CAP  120.83  3.000
 2K2  CAP  CBD  CBG  132.10  3.000
 2K2  CBF  CBD  CBG  107.07  3.000
 2K2  H6   CAP  CAJ  120.19  3.000
 2K2  H6   CAP  CBD  120.76  3.000
 2K2  CAJ  CAP  CBD  119.05  3.000
 2K2  H7   CAJ  CAL  119.85  3.000
 2K2  H7   CAJ  CAP  120.16  3.000
 2K2  CAL  CAJ  CAP  119.98  3.000
 2K2  H8   CAL  CAR  118.52  3.000
 2K2  H8   CAL  CAJ  119.54  3.000
 2K2  CAR  CAL  CAJ  121.95  3.000
 2K2  H9   CAR  CBF  123.03  3.000
 2K2  H9   CAR  CAL  118.56  3.000
 2K2  CBF  CAR  CAL  118.41  3.000
 2K2  NBO  CBF  CAR  131.85  3.000
 2K2  NBO  CBF  CBD  108.37  3.000
 2K2  CAR  CBF  CBD  119.77  3.000
 2K2  CBK  NBN  CBI  126.56  3.000
 2K2  CBI  NBN  CBE  108.89  3.000
 2K2  CBK  NBN  CBE  123.95  3.000
 2K2  NBO  CBQ  OAW  106.16  3.000
 2K2  NBO  CBQ  CAC  112.90  3.000
 2K2  OAW  CBQ  CAC  104.79  3.000
 2K2  NBO  CBQ  CBP  110.29  3.000
 2K2  OAW  CBQ  CBP  112.23  3.000
 2K2  CAC  CBQ  CBP  110.32  3.000
 2K2  H10  CBP  CBL  109.63  3.000
 2K2  H10  CBP  OAV  110.79  3.000
 2K2  CBL  CBP  OAV  108.55  3.000
 2K2  H10  CBP  CBQ  107.53  3.000
 2K2  OAV  CBP  CBQ  112.64  3.000
 2K2  CBL  CBP  CBQ  107.63  3.000
 2K2  CAA  OAV  CBP  116.33  3.000
 2K2  H13  CAA  H12  108.24  3.000
 2K2  H13  CAA  H11  108.49  3.000
 2K2  H12  CAA  H11  108.19  3.000
 2K2  H13  CAA  OAV  111.45  3.000
 2K2  H12  CAA  OAV  113.05  3.000
 2K2  H11  CAA  OAV  107.28  3.000
 2K2  H16  CAC  H15  107.82  3.000
 2K2  H16  CAC  H14  107.01  3.000
 2K2  H15  CAC  H14  109.10  3.000
 2K2  H16  CAC  CBQ  108.87  3.000
 2K2  H15  CAC  CBQ  111.37  3.000
 2K2  H14  CAC  CBQ  112.47  3.000
 2K2  CBK  OAW  CBQ  121.24  3.000
 2K2  H17  CBK  CAT  108.50  3.000
 2K2  H17  CBK  OAW  104.53  3.000
 2K2  CAT  CBK  OAW  114.35  3.000
 2K2  H17  CBK  NBN  106.59  3.000
 2K2  CAT  CBK  NBN  113.27  3.000
 2K2  OAW  CBK  NBN  108.96  3.000
 2K2  H19  CAT  H18  106.81  3.000
 2K2  H19  CAT  CBL  108.84  3.000
 2K2  H18  CAT  CBL  112.13  3.000
 2K2  H19  CAT  CBK  109.04  3.000
 2K2  H18  CAT  CBK  108.97  3.000
 2K2  CBL  CAT  CBK  110.93  3.000
 2K2  H22  CAB  H21  107.68  3.000
 2K2  H22  CAB  H20  108.39  3.000
 2K2  H21  CAB  H20  107.26  3.000
 2K2  H22  CAB  NBM  111.87  3.000
 2K2  H21  CAB  NBM  109.92  3.000
 2K2  H20  CAB  NBM  111.53  3.000
 2K2  CAZ  CAY  OAE  119.03  3.000
 2K2  CAZ  CAY  NBM  117.54  3.000
 2K2  OAE  CAY  NBM  123.42  3.000
 2K2  CAN  CAZ  CAM  119.70  3.000
 2K2  CAN  CAZ  CAY  121.19  3.000
 2K2  CAM  CAZ  CAY  118.90  3.000
 2K2  H23  CAM  CAG  119.78  3.000
 2K2  H23  CAM  CAZ  120.13  3.000
 2K2  CAG  CAM  CAZ  120.08  3.000
 2K2  H24  CAG  CAF  120.14  3.000
 2K2  H24  CAG  CAM  119.72  3.000
 2K2  CAF  CAG  CAM  120.13  3.000
 2K2  H25  CAF  CAH  120.09  3.000
 2K2  H25  CAF  CAG  120.06  3.000
 2K2  CAH  CAF  CAG  119.86  3.000
 2K2  H26  CAH  CAN  119.69  3.000
 2K2  H26  CAH  CAF  120.19  3.000
 2K2  CAN  CAH  CAF  120.12  3.000
 2K2  H27  CAN  CAH  119.72  3.000
 2K2  H27  CAN  CAZ  120.19  3.000
 2K2  CAH  CAN  CAZ  120.09  3.000
 2K2  CBQ  NBO  CBF  129.95  3.000
 2K2  CBQ  NBO  CBJ  121.03  3.000
 2K2  CBF  NBO  CBJ  108.39  3.000
 2K2  H28  CBL  CAT  107.55  3.000
 2K2  H28  CBL  CBP  107.58  3.000
 2K2  CAT  CBL  CBP  109.52  3.000
 2K2  H28  CBL  NBM  105.38  3.000
 2K2  CAT  CBL  NBM  113.34  3.000
 2K2  CBP  CBL  NBM  113.09  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
 2K2  CONST_01  CBF  CBD  CBG  CBA   180.00   0.0  0
 2K2  CONST_02  CAP  CBD  CBG  CBA     0.00   0.0  0
 2K2  CONST_03  CBI  CBH  CBB  CBA     0.00   0.0  0
 2K2  CONST_04  CBC  CBH  CBB  CBA   180.00   0.0  0
 2K2  CONST_05  CBD  CBG  CBA  CBB   180.00   0.0  0
 2K2  CONST_06  CBJ  CBG  CBA  CBB     0.00   0.0  0
 2K2  CONST_07  CBE  CBC  CBH  CBB   180.00   0.0  0
 2K2  CONST_08  CAO  CBC  CBH  CBB     0.00   0.0  0
 2K2  CONST_09  CBG  CBA  CBB  CBH     0.00   0.0  0
 2K2  CONST_10  NBN  CBE  CBC  CBH     0.00   0.0  0
 2K2  CONST_11  CAQ  CBE  CBC  CBH   180.00   0.0  0
 2K2  CONST_12  CAI  CAO  CBC  CBH   180.00   0.0  0
 2K2  CONST_13  CAK  CAQ  CBE  CBC     0.00   0.0  0
 2K2  CONST_14  CAK  CAI  CAO  CBC     0.00   0.0  0
 2K2  CONST_15  CBI  CBH  CBC  CAO   180.00   0.0  0
 2K2  CONST_16  NBN  CBE  CBC  CAO   180.00   0.0  0
 2K2  CONST_17  CAQ  CBE  CBC  CAO     0.00   0.0  0
 2K2  CONST_18  CAQ  CAK  CAI  CAO     0.00   0.0  0
 2K2  CONST_19  CBE  CBC  CAO  CAI     0.00   0.0  0
 2K2  CONST_20  CBE  CAQ  CAK  CAI     0.00   0.0  0
 2K2  CONST_21  NBN  CBE  CAQ  CAK   180.00   0.0  0
 2K2  CONST_22  CBI  CBH  CBC  CBE     0.00   0.0  0
 2K2  CONST_23  CBF  CBD  CBG  CBJ     0.00   0.0  0
 2K2  CONST_24  CAP  CBD  CBG  CBJ   180.00   0.0  0
 2K2  CONST_25  CAR  CBF  CBD  CBG   180.00   0.0  0
 2K2  CONST_26  NBO  CBF  CBD  CBG     0.00   0.0  0
 2K2  CONST_27  CAJ  CAP  CBD  CBG   180.00   0.0  0
 2K2  CONST_28  CAL  CAR  CBF  CBD     0.00   0.0  0
 2K2  CONST_29  CAL  CAJ  CAP  CBD     0.00   0.0  0
 2K2  CONST_30  CAR  CAL  CAJ  CAP     0.00   0.0  0
 2K2  CONST_31  CAR  CBF  CBD  CAP     0.00   0.0  0
 2K2  CONST_32  NBO  CBF  CBD  CAP   180.00   0.0  0
 2K2  CONST_33  CBF  CAR  CAL  CAJ     0.00   0.0  0
 2K2  CONST_34  CBF  CBD  CAP  CAJ     0.00   0.0  0
 2K2  CONST_35  NBO  CBF  CAR  CAL   180.00   0.0  0
 2K2  CONST_36  CAF  CAG  CAM  CAZ     0.00   0.0  0
 2K2  CONST_37  CAF  CAH  CAN  CAZ     0.00   0.0  0
 2K2  CONST_38  CAH  CAN  CAZ  CAM     0.00   0.0  0
 2K2  CONST_39  CAH  CAF  CAG  CAM     0.00   0.0  0
 2K2  CONST_40  CAN  CAZ  CAM  CAG     0.00   0.0  0
 2K2  CONST_41  CAN  CAH  CAF  CAG     0.00   0.0  0
 2K2  CONST_42  CBB  CAX  NAU  CAS     0.00   0.0  0
 2K2  CONST_43  CAG  CAM  CAZ  CAY   180.00   0.0  0
 2K2  CONST_44  CAH  CAN  CAZ  CAY   180.00   0.0  0
 2K2  CONST_45  CAS  NAU  CAX  OAD   180.00   0.0  0
 2K2  CONST_46  H2   CAO  CBC  CBH     0.00   0.0  0
 2K2  CONST_47  H5   CAQ  CBE  CBC   180.00   0.0  0
 2K2  CONST_48  H3   CAI  CAO  CBC   180.00   0.0  0
 2K2  CONST_49  H4   CAK  CAI  CAO   180.00   0.0  0
 2K2  CONST_50  H6   CAP  CBD  CBG     0.00   0.0  0
 2K2  CONST_51  H9   CAR  CBF  CBD   180.00   0.0  0
 2K2  CONST_52  H7   CAJ  CAP  CBD   180.00   0.0  0
 2K2  CONST_53  H8   CAL  CAJ  CAP   180.00   0.0  0
 2K2  CONST_54  H24  CAG  CAM  CAZ   180.00   0.0  0
 2K2  CONST_55  H26  CAH  CAN  CAZ   180.00   0.0  0
 2K2  CONST_56  H27  CAN  CAZ  CAM   180.00   0.0  0
 2K2  CONST_57  H25  CAF  CAG  CAM   180.00   0.0  0
 2K2  CONST_58  H23  CAM  CAG  CAF   180.00   0.0  0
 2K2  CONST_59  H29  NAU  CAX  CBB   180.00   0.0  0
 2K2  CONST_60  CBL  NBM  CAY  CAZ   180.00   0.0  0
 2K2  CONST_62  CBL  NBM  CAY  OAE     0.00   0.0  0
 2K2  Var_01    H1   CAS  NAU  CAX  -119.55  30.0  1
 2K2  Var_02    CAM  CAZ  CAY  NBM   118.81  30.0  2
 2K2  Var_03    H11  CAA  OAV  CBP   167.68  30.0  3
 2K2  Var_04    H20  CAB  NBM  CBL  -137.86  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
 2K2  chir_01  CBQ  OAW  NBO  CBP  positiv
 2K2  chir_02  CBP  OAV  CBL  CBQ  positiv
 2K2  chir_03  CBK  OAW  NBN  CAT  negativ
 2K2  chir_04  CBL  NBM  CBP  CAT  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
 2K2  plan-1  CAY  0.020
 2K2  plan-1  CAZ  0.020
 2K2  plan-1  CAM  0.020
 2K2  plan-1  CAG  0.020
 2K2  plan-1  CAF  0.020
 2K2  plan-1  CAH  0.020
 2K2  plan-1  CAN  0.020
 2K2  plan-1  H23  0.020
 2K2  plan-1  H24  0.020
 2K2  plan-1  H25  0.020
 2K2  plan-1  H26  0.020
 2K2  plan-1  H27  0.020
 2K2  plan-2  OAD  0.020
 2K2  plan-2  CAX  0.020
 2K2  plan-2  NAU  0.020
 2K2  plan-2  CAS  0.020
 2K2  plan-2  CBA  0.020
 2K2  plan-2  CBB  0.020
 2K2  plan-2  CBH  0.020
 2K2  plan-2  CBC  0.020
 2K2  plan-2  CAO  0.020
 2K2  plan-2  CAI  0.020
 2K2  plan-2  CAK  0.020
 2K2  plan-2  CAQ  0.020
 2K2  plan-2  CBE  0.020
 2K2  plan-2  CBI  0.020
 2K2  plan-2  CBJ  0.020
 2K2  plan-2  CBG  0.020
 2K2  plan-2  CBD  0.020
 2K2  plan-2  CAP  0.020
 2K2  plan-2  CAJ  0.020
 2K2  plan-2  CAL  0.020
 2K2  plan-2  CAR  0.020
 2K2  plan-2  CBF  0.020
 2K2  plan-2  NBN  0.020
 2K2  plan-2  CBQ  0.020
 2K2  plan-2  CBK  0.020
 2K2  plan-2  NBO  0.020
 2K2  plan-2  H2   0.020
 2K2  plan-2  H3   0.020
 2K2  plan-2  H4   0.020
 2K2  plan-2  H5   0.020
 2K2  plan-2  H6   0.020
 2K2  plan-2  H7   0.020
 2K2  plan-2  H8   0.020
 2K2  plan-2  H9   0.020
 2K2  plan-2  H29  0.020
 2K2  plan-3  NBM  0.020
 2K2  plan-3  CAB  0.020
 2K2  plan-3  CAY  0.020
 2K2  plan-3  OAE  0.020
 2K2  plan-3  CAZ  0.020
 2K2  plan-3  CBL  0.020

