# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 13:36:38 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: "~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NC[C@H](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O
#
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
 8SW  8SW  "~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide"
  ligand  82  50  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8SW
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
 8SW  OAM  O  OH1   0  -0.646    5.9773  -2.7676   2.3422
 8SW  CBS  C  CR6   0   0.254    5.2021  -1.7404   2.7072
 8SW  CBP  C  CR6   0   0.308    5.0795  -1.5110   4.0892
 8SW  OAJ  O  OH1   0  -0.633    5.7277  -2.2926   4.9747
 8SW  CAT  C  CR16  0  -0.341    4.2820  -0.4800   4.5442
 8SW  CAQ  C  CR16  0  -0.260    3.5947   0.3302   3.6419
 8SW  CAW  C  CR16  0  -0.332    3.7146   0.1192   2.2857
 8SW  CBV  C  CR6   0  -0.173    4.5344  -0.9095   1.7995
 8SW  CBK  C  C     0   0.632    4.7186  -1.1853   0.3559
 8SW  OAE  O  O     0  -0.535    5.2725  -2.2251  -0.0298
 8SW  NBG  N  NH1   0  -0.661    4.2637  -0.2874  -0.5215
 8SW  CBX  C  CH1   0  -0.213    4.3400  -0.5103  -1.9399
 8SW  CBL  C  C     0   0.561    5.7786  -0.3606  -2.4403
 8SW  OAF  O  O     0  -0.468    6.5754   0.3801  -1.8952
 8SW  NBB  N  NH1   0  -0.631    6.0618  -1.0720  -3.5414
 8SW  CAX  C  CH2   0  -0.433    7.3334  -0.9631  -4.2180
 8SW  CAN  C  CSP   0   0.237    7.4650   0.2708  -4.9932
 8SW  CAA  C  CSP1  0  -0.489    7.5795   1.2789  -5.6367
 8SW  CBA  C  CH2   0  -0.323    3.4458   0.4996  -2.6753
 8SW  NBE  N  NH1   0  -0.625    2.0628   0.4020  -2.2761
 8SW  C    C  C     0   0.591    1.5483   1.0807  -1.2402
 8SW  O    O  O     0  -0.480    2.1929   1.8644  -0.5599
 8SW  CA   C  CH1   0  -0.237    0.0685   0.8052  -0.9668
 8SW  N    N  NH1   0  -0.659   -0.2524   1.1247   0.3976
 8SW  CBJ  C  C     0   0.647   -0.3646   2.3563   0.9081
 8SW  OAD  O  O     0  -0.535   -0.4601   3.3598   0.1897
 8SW  CBU  C  CR6   0  -0.164   -0.4181   2.4846   2.3851
 8SW  CAV  C  CR16  0  -0.335   -0.0595   1.4494   3.2594
 8SW  CAP  C  CR16  0  -0.257   -0.1186   1.6338   4.6241
 8SW  CAS  C  CR16  0  -0.344   -0.5391   2.8539   5.1499
 8SW  CBO  C  CR6   0   0.309   -0.8844   3.8935   4.3094
 8SW  OAI  O  OH1   0  -0.633   -1.2776   5.0705   4.8339
 8SW  CBR  C  CR6   0   0.252   -0.8106   3.7197   2.9160
 8SW  OAL  O  OH1   0  -0.646   -1.1322   4.7817   2.1691
 8SW  CB   C  CH2   0  -0.296   -0.8079   1.5001  -2.0326
 8SW  NBD  N  NH1   0  -0.629   -2.1972   1.5546  -1.6682
 8SW  CBH  C  C     0   0.530   -2.9872   0.4755  -1.6459
 8SW  OAB  O  O     0  -0.482   -2.6144  -0.6409  -1.9740
 8SW  CAY  C  CH2   0  -0.375   -4.4090   0.7461  -1.1849
 8SW  NBC  N  NH1   0  -0.672   -5.1412  -0.4894  -1.1717
 8SW  CBI  C  C     0   0.647   -6.4322  -0.5483  -0.8543
 8SW  OAC  O  O     0  -0.546   -7.0598   0.4807  -0.5539
 8SW  CBT  C  CR6   0  -0.173   -7.1071  -1.8685  -0.8652
 8SW  CAU  C  CR16  0  -0.329   -6.4599  -3.0626  -1.2120
 8SW  CAO  C  CR16  0  -0.258   -7.1442  -4.2576  -1.2007
 8SW  CAR  C  CR16  0  -0.343   -8.4912  -4.2930  -0.8423
 8SW  CBN  C  CR6   0   0.308   -9.1513  -3.1311  -0.4976
 8SW  OAH  O  OH1   0  -0.633  -10.4534  -3.1815  -0.1540
 8SW  CBQ  C  CR6   0   0.252   -8.4611  -1.9053  -0.5080
 8SW  OAK  O  OH1   0  -0.648   -9.1683  -0.8244  -0.1642
 8SW  H1   H  HOH1  0   0.484    5.8917  -2.8502   1.3592
 8SW  H2   H  HOH1  0   0.474    6.2138  -2.9874   4.5142
 8SW  H3   H  HCR6  0   0.273    4.1886  -0.3141   5.6103
 8SW  H4   H  HCR6  0   0.260    2.9586   1.1224   4.0127
 8SW  H5   H  HCR6  0   0.247    3.1456   0.7476   1.6130
 8SW  H6   H  HNH1  0   0.422    3.9551   0.6192  -0.2051
 8SW  H7   H  HCH1  0   0.295    3.9776  -1.5182  -2.1629
 8SW  H8   H  HNH1  0   0.416    5.3587  -1.6618  -3.9559
 8SW  H9   H  HCH2  0   0.287    8.1481  -1.0289  -3.4950
 8SW  H10  H  HCH2  0   0.300    7.4320  -1.8214  -4.8819
 8SW  H11  H  H     0   0.282    7.6784   2.1754  -6.2047
 8SW  H12  H  HCH2  0   0.279    3.8009   1.5162  -2.5039
 8SW  H13  H  HCH2  0   0.293    3.5057   0.3132  -3.7464
 8SW  H14  H  HNH1  0   0.417    1.4958  -0.2927  -2.7365
 8SW  H15  H  HCH1  0   0.309   -0.0997  -0.2692  -1.0565
 8SW  H16  H  HNH1  0   0.423   -0.2513   0.3432   1.0303
 8SW  H17  H  HCR6  0   0.250    0.2967   0.4987   2.8855
 8SW  H18  H  HCR6  0   0.264    0.1662   0.8322   5.2915
 8SW  H19  H  HCR6  0   0.273   -0.5880   3.0017   6.2216
 8SW  H20  H  HOH1  0   0.475   -1.4703   5.7026   4.1305
 8SW  H21  H  HOH1  0   0.483   -0.9380   4.5330   1.2301
 8SW  H22  H  HCH2  0   0.286   -0.4748   2.5179  -2.2101
 8SW  H23  H  HCH2  0   0.272   -0.6926   0.9535  -2.9695
 8SW  H24  H  HNH1  0   0.413   -2.5518   2.4332  -1.3260
 8SW  H25  H  HCH2  0   0.285   -4.3843   1.2052  -0.1921
 8SW  H26  H  HCH2  0   0.291   -4.8715   1.4738  -1.8577
 8SW  H27  H  HNH1  0   0.416   -4.6217  -1.3165  -1.4229
 8SW  H28  H  HCR6  0   0.250   -5.4157  -3.0724  -1.4941
 8SW  H29  H  HCR6  0   0.263   -6.6386  -5.1748  -1.4688
 8SW  H30  H  HCR6  0   0.272   -9.0306  -5.2320  -0.8289
 8SW  H31  H  HOH1  0   0.474  -10.7763  -2.2989   0.0651
 8SW  H32  H  HOH1  0   0.483   -8.5450  -0.0524  -0.2295

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
 8SW  OAE  CBK  double    1.240  0.020  1.240
 8SW  CAW  CAQ  aromatic  1.378  0.020  1.378
 8SW  CAW  CBV  aromatic  1.402  0.020  1.402
 8SW  CAQ  CAT  aromatic  1.394  0.020  1.394
 8SW  CBK  CBV  single    1.481  0.020  1.481
 8SW  CBK  NBG  single    1.335  0.020  1.335
 8SW  CBV  CBS  aromatic  1.400  0.020  1.400
 8SW  CBX  NBG  single    1.438  0.020  1.438
 8SW  CBX  CBA  single    1.536  0.020  1.536
 8SW  CBX  CBL  single    1.530  0.020  1.530
 8SW  CBA  NBE  single    1.443  0.020  1.443
 8SW  CAT  CBP  aromatic  1.381  0.020  1.381
 8SW  CBL  NBB  single    1.341  0.020  1.341
 8SW  CBL  OAF  double    1.217  0.020  1.217
 8SW  CBS  CBP  aromatic  1.406  0.020  1.406
 8SW  CBS  OAM  single    1.338  0.020  1.338
 8SW  NBB  CAX  single    1.444  0.020  1.444
 8SW  CBP  OAJ  single    1.347  0.020  1.347
 8SW  NBE  C    single    1.341  0.020  1.341
 8SW  CAN  CAA  triple    1.201  0.020  1.201
 8SW  CAN  CAX  single    1.463  0.020  1.463
 8SW  O    C    double    1.222  0.020  1.222
 8SW  C    CA   single    1.530  0.020  1.530
 8SW  OAD  CBJ  double    1.238  0.020  1.238
 8SW  CAP  CAS  aromatic  1.393  0.020  1.393
 8SW  CAP  CAV  aromatic  1.378  0.020  1.378
 8SW  CAS  CBO  aromatic  1.381  0.020  1.381
 8SW  OAI  CBO  single    1.347  0.020  1.347
 8SW  CAV  CBU  aromatic  1.402  0.020  1.402
 8SW  CBO  CBR  aromatic  1.406  0.020  1.406
 8SW  CBR  CBU  aromatic  1.401  0.020  1.401
 8SW  CBR  OAL  single    1.338  0.020  1.338
 8SW  CBU  CBJ  single    1.483  0.020  1.483
 8SW  CBJ  N    single    1.338  0.020  1.338
 8SW  CA   N    single    1.438  0.020  1.438
 8SW  CA   CB   single    1.545  0.020  1.545
 8SW  NBD  CB   single    1.437  0.020  1.437
 8SW  NBD  CBH  single    1.338  0.020  1.338
 8SW  OAK  CBQ  single    1.337  0.020  1.337
 8SW  OAH  CBN  single    1.348  0.020  1.348
 8SW  CAY  CBH  single    1.519  0.020  1.519
 8SW  CAY  NBC  single    1.436  0.020  1.436
 8SW  CBH  OAB  double    1.222  0.020  1.222
 8SW  NBC  CBI  single    1.331  0.020  1.331
 8SW  CBQ  CBN  aromatic  1.407  0.020  1.407
 8SW  CBQ  CBT  aromatic  1.401  0.020  1.401
 8SW  CBN  CAR  aromatic  1.380  0.020  1.380
 8SW  CBI  CBT  single    1.483  0.020  1.483
 8SW  CBI  OAC  double    1.242  0.020  1.242
 8SW  CBT  CAU  aromatic  1.402  0.020  1.402
 8SW  CAR  CAO  aromatic  1.394  0.020  1.394
 8SW  CAU  CAO  aromatic  1.377  0.020  1.377
 8SW  OAM  H1   single    0.832  0.020  0.971
 8SW  OAJ  H2   single    0.832  0.020  0.971
 8SW  CAT  H3   single    0.929  0.020  1.085
 8SW  CAQ  H4   single    0.929  0.020  1.085
 8SW  CAW  H5   single    0.929  0.020  1.085
 8SW  NBG  H6   single    0.868  0.020  1.013
 8SW  CBX  H7   single    0.939  0.020  1.096
 8SW  NBB  H8   single    0.868  0.020  1.013
 8SW  CAX  H9   single    0.939  0.020  1.096
 8SW  CAX  H10  single    0.939  0.020  1.096
 8SW  CAA  H11  single    0.913  0.020  1.066
 8SW  CBA  H12  single    0.939  0.020  1.096
 8SW  CBA  H13  single    0.939  0.020  1.096
 8SW  NBE  H14  single    0.868  0.020  1.013
 8SW  CA   H15  single    0.939  0.020  1.096
 8SW  N    H16  single    0.868  0.020  1.013
 8SW  CAV  H17  single    0.929  0.020  1.085
 8SW  CAP  H18  single    0.929  0.020  1.085
 8SW  CAS  H19  single    0.929  0.020  1.085
 8SW  OAI  H20  single    0.832  0.020  0.971
 8SW  OAL  H21  single    0.832  0.020  0.971
 8SW  CB   H22  single    0.939  0.020  1.096
 8SW  CB   H23  single    0.939  0.020  1.096
 8SW  NBD  H24  single    0.868  0.020  1.013
 8SW  CAY  H25  single    0.939  0.020  1.096
 8SW  CAY  H26  single    0.939  0.020  1.096
 8SW  NBC  H27  single    0.868  0.020  1.013
 8SW  CAU  H28  single    0.929  0.020  1.085
 8SW  CAO  H29  single    0.929  0.020  1.085
 8SW  CAR  H30  single    0.929  0.020  1.085
 8SW  OAH  H31  single    0.832  0.020  0.971
 8SW  OAK  H32  single    0.832  0.020  0.971

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
 8SW  H1   OAM  CBS  106.54  3.000
 8SW  CBV  CBS  CBP  119.92  3.000
 8SW  CBP  CBS  OAM  116.35  3.000
 8SW  CBV  CBS  OAM  123.73  3.000
 8SW  CAT  CBP  OAJ  119.63  3.000
 8SW  OAJ  CBP  CBS  120.62  3.000
 8SW  CAT  CBP  CBS  119.74  3.000
 8SW  H2   OAJ  CBP  110.26  3.000
 8SW  H3   CAT  CAQ  120.38  3.000
 8SW  H3   CAT  CBP  119.25  3.000
 8SW  CAQ  CAT  CBP  120.37  3.000
 8SW  H4   CAQ  CAW  120.06  3.000
 8SW  H4   CAQ  CAT  119.59  3.000
 8SW  CAW  CAQ  CAT  120.35  3.000
 8SW  H5   CAW  CBV  121.19  3.000
 8SW  H5   CAW  CAQ  118.50  3.000
 8SW  CBV  CAW  CAQ  120.30  3.000
 8SW  CBK  CBV  CAW  123.17  3.000
 8SW  CBK  CBV  CBS  117.52  3.000
 8SW  CAW  CBV  CBS  119.30  3.000
 8SW  NBG  CBK  OAE  120.79  3.000
 8SW  NBG  CBK  CBV  118.22  3.000
 8SW  OAE  CBK  CBV  120.99  3.000
 8SW  H6   NBG  CBX  117.71  3.000
 8SW  H6   NBG  CBK  120.17  3.000
 8SW  CBX  NBG  CBK  121.73  3.000
 8SW  H7   CBX  CBA  108.37  3.000
 8SW  H7   CBX  CBL  109.56  3.000
 8SW  CBA  CBX  CBL  109.05  3.000
 8SW  H7   CBX  NBG  109.05  3.000
 8SW  CBL  CBX  NBG  110.93  3.000
 8SW  CBA  CBX  NBG  109.85  3.000
 8SW  NBB  CBL  OAF  123.53  3.000
 8SW  OAF  CBL  CBX  121.91  3.000
 8SW  NBB  CBL  CBX  114.52  3.000
 8SW  H8   NBB  CAX  117.77  3.000
 8SW  H8   NBB  CBL  120.08  3.000
 8SW  CAX  NBB  CBL  122.03  3.000
 8SW  H10  CAX  H9   106.78  3.000
 8SW  H10  CAX  CAN  109.47  3.000
 8SW  H9   CAX  CAN  109.55  3.000
 8SW  H10  CAX  NBB  107.80  3.000
 8SW  H9   CAX  NBB  110.02  3.000
 8SW  CAN  CAX  NBB  113.01  3.000
 8SW  CAA  CAN  CAX  180.00  3.000
 8SW  H11  CAA  CAN  180.00  3.000
 8SW  H13  CBA  H12  107.24  3.000
 8SW  H13  CBA  NBE  108.26  3.000
 8SW  H12  CBA  NBE  109.37  3.000
 8SW  H13  CBA  CBX  109.05  3.000
 8SW  H12  CBA  CBX  110.36  3.000
 8SW  NBE  CBA  CBX  112.40  3.000
 8SW  H14  NBE  C    119.07  3.000
 8SW  H14  NBE  CBA  117.34  3.000
 8SW  C    NBE  CBA  123.18  3.000
 8SW  CA   C    O    121.76  3.000
 8SW  CA   C    NBE  114.70  3.000
 8SW  O    C    NBE  123.53  3.000
 8SW  H15  CA   CB   107.38  3.000
 8SW  H15  CA   N    105.21  3.000
 8SW  CB   CA   N    115.35  3.000
 8SW  H15  CA   C    108.17  3.000
 8SW  CB   CA   C    110.15  3.000
 8SW  N    CA   C    110.21  3.000
 8SW  H16  N    CBJ  118.39  3.000
 8SW  H16  N    CA   115.10  3.000
 8SW  CBJ  N    CA   125.84  3.000
 8SW  CBU  CBJ  OAD  120.32  3.000
 8SW  CBU  CBJ  N    117.55  3.000
 8SW  OAD  CBJ  N    122.09  3.000
 8SW  CBR  CBU  CAV  119.11  3.000
 8SW  CBR  CBU  CBJ  117.64  3.000
 8SW  CAV  CBU  CBJ  123.22  3.000
 8SW  H17  CAV  CAP  118.28  3.000
 8SW  H17  CAV  CBU  121.18  3.000
 8SW  CAP  CAV  CBU  120.52  3.000
 8SW  H18  CAP  CAS  119.71  3.000
 8SW  H18  CAP  CAV  120.05  3.000
 8SW  CAS  CAP  CAV  120.24  3.000
 8SW  H19  CAS  CBO  119.23  3.000
 8SW  H19  CAS  CAP  120.44  3.000
 8SW  CBO  CAS  CAP  120.33  3.000
 8SW  CBR  CBO  OAI  120.60  3.000
 8SW  CBR  CBO  CAS  119.80  3.000
 8SW  OAI  CBO  CAS  119.59  3.000
 8SW  H20  OAI  CBO  110.29  3.000
 8SW  OAL  CBR  CBO  116.27  3.000
 8SW  OAL  CBR  CBU  123.77  3.000
 8SW  CBO  CBR  CBU  119.96  3.000
 8SW  H21  OAL  CBR  106.44  3.000
 8SW  H23  CB   H22  107.28  3.000
 8SW  H23  CB   NBD  109.81  3.000
 8SW  H22  CB   NBD  107.60  3.000
 8SW  H23  CB   CA   107.89  3.000
 8SW  H22  CB   CA   111.13  3.000
 8SW  NBD  CB   CA   112.98  3.000
 8SW  H24  NBD  CBH  119.34  3.000
 8SW  H24  NBD  CB   117.35  3.000
 8SW  CBH  NBD  CB   122.99  3.000
 8SW  CAY  CBH  OAB  122.00  3.000
 8SW  OAB  CBH  NBD  123.53  3.000
 8SW  CAY  CBH  NBD  114.47  3.000
 8SW  H26  CAY  H25  106.77  3.000
 8SW  H26  CAY  NBC  111.25  3.000
 8SW  H25  CAY  NBC  111.35  3.000
 8SW  H26  CAY  CBH  109.13  3.000
 8SW  H25  CAY  CBH  109.21  3.000
 8SW  NBC  CAY  CBH  109.07  3.000
 8SW  H27  NBC  CBI  121.52  3.000
 8SW  H27  NBC  CAY  116.15  3.000
 8SW  CBI  NBC  CAY  122.33  3.000
 8SW  CBT  CBI  OAC  120.62  3.000
 8SW  OAC  CBI  NBC  120.74  3.000
 8SW  CBT  CBI  NBC  118.64  3.000
 8SW  CBQ  CBT  CAU  119.14  3.000
 8SW  CAU  CBT  CBI  123.37  3.000
 8SW  CBQ  CBT  CBI  117.49  3.000
 8SW  H28  CAU  CAO  118.29  3.000
 8SW  H28  CAU  CBT  121.19  3.000
 8SW  CAO  CAU  CBT  120.51  3.000
 8SW  H29  CAO  CAR  119.61  3.000
 8SW  H29  CAO  CAU  120.12  3.000
 8SW  CAR  CAO  CAU  120.27  3.000
 8SW  H30  CAR  CBN  119.25  3.000
 8SW  H30  CAR  CAO  120.42  3.000
 8SW  CBN  CAR  CAO  120.33  3.000
 8SW  CBQ  CBN  OAH  120.57  3.000
 8SW  CBQ  CBN  CAR  119.81  3.000
 8SW  OAH  CBN  CAR  119.62  3.000
 8SW  H31  OAH  CBN  110.30  3.000
 8SW  OAK  CBQ  CBN  116.30  3.000
 8SW  CBN  CBQ  CBT  119.94  3.000
 8SW  OAK  CBQ  CBT  123.76  3.000
 8SW  H32  OAK  CBQ  106.22  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
 8SW  CONST_01  CAQ  CAW  CBV  CBS     0.00   0.0  0
 8SW  CONST_02  CAQ  CAT  CBP  CBS     0.00   0.0  0
 8SW  CONST_03  CAW  CAQ  CAT  CBP     0.00   0.0  0
 8SW  CONST_04  CAW  CBV  CBS  CBP     0.00   0.0  0
 8SW  CONST_05  CBV  CAW  CAQ  CAT     0.00   0.0  0
 8SW  CONST_06  CBV  CBS  CBP  CAT     0.00   0.0  0
 8SW  CONST_07  CAS  CAP  CAV  CBU     0.00   0.0  0
 8SW  CONST_08  CAS  CBO  CBR  CBU     0.00   0.0  0
 8SW  CONST_09  CBO  CAS  CAP  CAV     0.00   0.0  0
 8SW  CONST_10  CBO  CBR  CBU  CAV     0.00   0.0  0
 8SW  CONST_11  CBR  CBO  CAS  CAP     0.00   0.0  0
 8SW  CONST_12  CBR  CBU  CAV  CAP     0.00   0.0  0
 8SW  CONST_13  CAR  CBN  CBQ  CBT     0.00   0.0  0
 8SW  CONST_14  CAR  CAO  CAU  CBT     0.00   0.0  0
 8SW  CONST_15  CBN  CBQ  CBT  CAU     0.00   0.0  0
 8SW  CONST_16  CBN  CAR  CAO  CAU     0.00   0.0  0
 8SW  CONST_17  CBQ  CBN  CAR  CAO     0.00   0.0  0
 8SW  CONST_18  CBQ  CBT  CAU  CAO     0.00   0.0  0
 8SW  CONST_19  CAW  CBV  CBS  OAM   180.00   0.0  0
 8SW  CONST_20  CAT  CBP  CBS  OAM   180.00   0.0  0
 8SW  CONST_21  CBK  CBV  CBS  CBP   180.00   0.0  0
 8SW  CONST_22  CAQ  CAT  CBP  OAJ   180.00   0.0  0
 8SW  CONST_23  CBV  CBS  CBP  OAJ   180.00   0.0  0
 8SW  CONST_24  CBK  CBV  CAW  CAQ   180.00   0.0  0
 8SW  CONST_25  CAP  CAV  CBU  CBJ   180.00   0.0  0
 8SW  CONST_26  CBO  CBR  CBU  CBJ   180.00   0.0  0
 8SW  CONST_27  OAI  CBO  CBR  CBU   180.00   0.0  0
 8SW  CONST_28  OAL  CBR  CBU  CAV   180.00   0.0  0
 8SW  CONST_29  OAI  CBO  CAS  CAP   180.00   0.0  0
 8SW  CONST_30  OAL  CBR  CBO  CAS   180.00   0.0  0
 8SW  CONST_31  CBN  CBQ  CBT  CBI   180.00   0.0  0
 8SW  CONST_32  CAO  CAU  CBT  CBI   180.00   0.0  0
 8SW  CONST_33  OAH  CBN  CBQ  CBT   180.00   0.0  0
 8SW  CONST_34  OAK  CBQ  CBT  CAU   180.00   0.0  0
 8SW  CONST_35  OAH  CBN  CAR  CAO   180.00   0.0  0
 8SW  CONST_36  OAK  CBQ  CBN  CAR   180.00   0.0  0
 8SW  CONST_37  H5   CAW  CBV  CBS   180.00   0.0  0
 8SW  CONST_38  H3   CAT  CBP  CBS   180.00   0.0  0
 8SW  CONST_39  H4   CAQ  CAT  CBP   180.00   0.0  0
 8SW  CONST_40  H18  CAP  CAV  CBU   180.00   0.0  0
 8SW  CONST_41  H19  CAS  CAP  CAV   180.00   0.0  0
 8SW  CONST_42  H17  CAV  CAP  CAS   180.00   0.0  0
 8SW  CONST_43  H29  CAO  CAU  CBT   180.00   0.0  0
 8SW  CONST_44  H30  CAR  CAO  CAU   180.00   0.0  0
 8SW  CONST_45  H28  CAU  CAO  CAR   180.00   0.0  0
 8SW  CONST_46  CBX  NBG  CBK  CBV   180.00   0.0  0
 8SW  CONST_47  CBU  CBJ  N    CA    180.00   0.0  0
 8SW  CONST_48  CBT  CBI  NBC  CAY   180.00   0.0  0
 8SW  CONST_49  H6   NBG  CBK  CBV     0.00   0.0  0
 8SW  CONST_50  H16  N    CBJ  CBU     0.00   0.0  0
 8SW  CONST_51  H27  NBC  CBI  CBT     0.00   0.0  0
 8SW  CONST_52  CBX  NBG  CBK  OAE     0.00   0.0  0
 8SW  CONST_53  CAX  NBB  CBL  CBX   180.00   0.0  0
 8SW  CONST_54  CAX  NBB  CBL  OAF     0.00   0.0  0
 8SW  CONST_55  O    C    NBE  CBA     0.00   0.0  0
 8SW  CONST_56  CA   C    NBE  CBA   180.00   0.0  0
 8SW  CONST_57  OAD  CBJ  N    CA      0.00   0.0  0
 8SW  CONST_58  CAY  CBH  NBD  CB    180.00   0.0  0
 8SW  CONST_59  OAB  CBH  NBD  CB      0.00   0.0  0
 8SW  CONST_60  OAC  CBI  NBC  CAY     0.00   0.0  0
 8SW  CONST_61  H8   NBB  CBL  CBX     0.00   0.0  0
 8SW  CONST_62  H14  NBE  C    O     180.00   0.0  0
 8SW  CONST_63  H24  NBD  CBH  OAB   180.00   0.0  0
 8SW  Var_01    OAE  CBK  CBV  CBS    10.64  30.0  2
 8SW  Var_02    CAV  CBU  CBJ  N      14.90  30.0  2
 8SW  Var_03    CBQ  CBT  CBI  NBC   179.07  30.0  2
 8SW  Var_04    C    NBE  CBA  CBX    88.34  30.0  3
 8SW  Var_05    CAN  CAX  NBB  CBL   -75.10  30.0  3
 8SW  Var_06    CBH  NBD  CB   CA    -70.95  30.0  1
 8SW  Var_07    NBC  CAY  CBH  NBD  -178.51  30.0  1
 8SW  Var_08    CBI  NBC  CAY  CBH  -177.51  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
 8SW  chir_01  CBX  NBG  CBA  CBL  negativ
 8SW  chir_02  CA   N    C    CB   positiv

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
 8SW  plan-1  OAM  0.020
 8SW  plan-1  CBS  0.020
 8SW  plan-1  CBP  0.020
 8SW  plan-1  OAJ  0.020
 8SW  plan-1  CAT  0.020
 8SW  plan-1  CAQ  0.020
 8SW  plan-1  CAW  0.020
 8SW  plan-1  CBV  0.020
 8SW  plan-1  CBK  0.020
 8SW  plan-1  H3   0.020
 8SW  plan-1  H4   0.020
 8SW  plan-1  H5   0.020
 8SW  plan-2  CBJ  0.020
 8SW  plan-2  CBU  0.020
 8SW  plan-2  CAV  0.020
 8SW  plan-2  CAP  0.020
 8SW  plan-2  CAS  0.020
 8SW  plan-2  CBO  0.020
 8SW  plan-2  OAI  0.020
 8SW  plan-2  CBR  0.020
 8SW  plan-2  OAL  0.020
 8SW  plan-2  H17  0.020
 8SW  plan-2  H18  0.020
 8SW  plan-2  H19  0.020
 8SW  plan-3  CBI  0.020
 8SW  plan-3  CBT  0.020
 8SW  plan-3  CAU  0.020
 8SW  plan-3  CAO  0.020
 8SW  plan-3  CAR  0.020
 8SW  plan-3  CBN  0.020
 8SW  plan-3  OAH  0.020
 8SW  plan-3  CBQ  0.020
 8SW  plan-3  OAK  0.020
 8SW  plan-3  H28  0.020
 8SW  plan-3  H29  0.020
 8SW  plan-3  H30  0.020
 8SW  plan-4  CBV  0.020
 8SW  plan-4  CBK  0.020
 8SW  plan-4  OAE  0.020
 8SW  plan-4  NBG  0.020
 8SW  plan-4  CBX  0.020
 8SW  plan-4  H6   0.020
 8SW  plan-5  CBX  0.020
 8SW  plan-5  CBL  0.020
 8SW  plan-5  OAF  0.020
 8SW  plan-5  NBB  0.020
 8SW  plan-5  CAX  0.020
 8SW  plan-5  H8   0.020
 8SW  plan-6  CBA  0.020
 8SW  plan-6  NBE  0.020
 8SW  plan-6  C    0.020
 8SW  plan-6  O    0.020
 8SW  plan-6  CA   0.020
 8SW  plan-6  H14  0.020
 8SW  plan-7  CA   0.020
 8SW  plan-7  N    0.020
 8SW  plan-7  CBJ  0.020
 8SW  plan-7  OAD  0.020
 8SW  plan-7  CBU  0.020
 8SW  plan-7  H16  0.020
 8SW  plan-8  CB   0.020
 8SW  plan-8  NBD  0.020
 8SW  plan-8  CBH  0.020
 8SW  plan-8  OAB  0.020
 8SW  plan-8  CAY  0.020
 8SW  plan-8  H24  0.020
 8SW  plan-9  CAY  0.020
 8SW  plan-9  NBC  0.020
 8SW  plan-9  CBI  0.020
 8SW  plan-9  OAC  0.020
 8SW  plan-9  CBT  0.020
 8SW  plan-9  H27  0.020

