# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 04:43:42 2020
#   Inital geometry file: a 255 line input string
#   Ligand name: 2,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCCC6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC5)cc4c3c2c1
#
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
 232  232  2,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)  ligand  113  57  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_232
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
 232  C1    C  CR16  0   0.003    8.3431  -0.9558  -0.2038
 232  N2    N  NR6   1  -0.417    7.0445  -1.1867  -0.0915
 232  C3    C  CR16  0   0.044    6.5695  -2.3907   0.3183
 232  C4    C  CR16  0  -0.406    7.4295  -3.3980   0.6228
 232  C5    C  CR16  0  -0.333    9.7346  -4.2411   0.8374
 232  C6    C  CR16  0  -0.265   11.0800  -4.0406   0.7367
 232  N7    N  NR15  0  -0.772   12.8325  -2.3890   0.1449
 232  C8    C  CR16  0  -0.283   13.9393  -0.2768  -0.5885
 232  C9    C  CR16  0  -0.400   13.6944   1.0136  -1.0177
 232  C11   C  CR16  0  -0.539   11.2972   0.6798  -0.8518
 232  C12   C  CR66  0   0.226    8.8188  -3.2071   0.5207
 232  C13   C  CR56  0   0.336   11.5471  -2.7834   0.3073
 232  C14   C  CR56  0   0.324   12.8546  -1.0890  -0.2907
 232  C15   C  CR56  0   0.076   11.5267  -0.6258  -0.4146
 232  C16   C  CR56  0   0.126   10.6890  -1.7260  -0.0243
 232  C17   C  CR66  0  -0.065    9.2925  -1.9361   0.0867
 232  C19   C  CH2   0  -0.363    6.0778  -0.1086  -0.3435
 232  C10   C  CR6   0   0.417   12.3790   1.4943  -1.1516
 232  O10   O  O2    0  -0.477   12.0823   2.7443  -1.5677
 232  C18   C  CH3   0  -0.437   13.1398   3.6211  -1.8978
 232  C20   C  CH2   0  -0.276    5.6352   0.5364   0.9695
 232  N21   N  NT    0  -0.422    4.5122   1.4118   0.7326
 232  C22   C  CH2   0  -0.284    4.4501   2.5036   1.6922
 232  C23   C  CH2   0  -0.421    3.3292   3.4702   1.3464
 232  C24   C  CH1   0  -0.238    1.9785   2.7633   1.2835
 232  C25   C  CH2   0  -0.426    2.0916   1.5843   0.3204
 232  C26   C  CH2   0  -0.289    3.2555   0.6799   0.6912
 232  C27   C  CH2   0  -0.399    0.8500   3.7272   0.9284
 232  C28   C  CH2   0  -0.433   -0.5408   3.1038   0.9861
 232  C1'   C  CR16  0   0.006   -9.2558   0.4748  -0.7480
 232  N2'   N  NR6   1  -0.415   -9.0373   1.7370  -1.0850
 232  C3'   C  CR16  0   0.044  -10.0597   2.6056  -1.2849
 232  C4'   C  CR16  0  -0.406  -11.3472   2.1859  -1.1554
 232  C5'   C  CR16  0  -0.332  -12.9683   0.3944  -0.6641
 232  C6'   C  CR16  0  -0.265  -13.2300  -0.8995  -0.3205
 232  N7'   N  NR15  0  -0.772  -12.1984  -3.0840   0.2452
 232  C8'   C  CR16  0  -0.282  -10.4870  -4.8411   0.7082
 232  C9'   C  CR16  0  -0.401   -9.1272  -5.0773   0.7684
 232  CB'   C  CR16  0  -0.535   -8.6393  -2.7863   0.1394
 232  CC'   C  CR66  0   0.226  -11.6352   0.8552  -0.8053
 232  CD'   C  CR56  0   0.336  -12.1492  -1.7766  -0.1053
 232  CE'   C  CR56  0   0.324  -10.9211  -3.5683   0.3639
 232  CF'   C  CR56  0   0.077  -10.0097  -2.5299   0.0737
 232  CG'   C  CR56  0   0.127  -10.8117  -1.3774  -0.2299
 232  CH'   C  CR66  0  -0.059  -10.5434  -0.0343  -0.5905
 232  CJ'   C  CH2   0  -0.367   -7.6542   2.2284  -1.1592
 232  CA'   C  CR6   0   0.418   -8.2022  -4.0552   0.4883
 232  OA'   O  O2    0  -0.477   -6.8640  -4.2288   0.5384
 232  CI'   C  CH3   0  -0.438   -6.3538  -5.4795   0.9533
 232  NL'   N  NT    0  -0.422   -5.8175   3.1455   0.1624
 232  CM'   C  CH2   0  -0.285   -5.5205   4.0867   1.2314
 232  CN'   C  CH2   0  -0.422   -4.1189   4.6561   1.0889
 232  CO'   C  CH1   0  -0.234   -3.0616   3.5569   1.0606
 232  CP'   C  CH2   0  -0.428   -3.4385   2.5484  -0.0204
 232  CQ'   C  CH2   0  -0.288   -4.8632   2.0483   0.1571
 232  CR'   C  CH2   0  -0.401   -1.6598   4.1341   0.8801
 232  H1    H  HCR6  0   0.324    8.6191   0.0325  -0.5360
 232  H3    H  HCR6  0   0.338    5.4969  -2.4923   0.3788
 232  H4    H  HCR6  0   0.306    7.0301  -4.3492   0.9452
 232  H5    H  HCR6  0   0.283    9.3499  -5.1973   1.1648
 232  H6    H  HCR6  0   0.293   11.7785  -4.8301   0.9812
 232  H7    H  HNR5  0   0.421   13.6428  -2.9621   0.3164
 232  H8    H  HCR6  0   0.276   14.9549  -0.6359  -0.4889
 232  H9    H  HCR6  0   0.286   14.5410   1.6454  -1.2476
 232  H11   H  HCR6  0   0.255   10.3007   1.0833  -0.9704
 232  H191  H  HCH2  0   0.300    6.5484   0.6257  -0.9926
 232  H192  H  HCH2  0   0.299    5.2418  -0.5451  -0.8868
 232  H181  H  HCH3  0   0.260   12.6793   4.5555  -2.2091
 232  H182  H  HCH3  0   0.228   13.7906   3.8203  -1.0421
 232  H183  H  HCH3  0   0.228   13.7482   3.2391  -2.7221
 232  H201  H  HCH2  0   0.227    5.4138  -0.2400   1.7202
 232  H202  H  HCH2  0   0.263    6.4722   1.1154   1.3653
 232  H221  H  HCH2  0   0.191    4.3020   2.1276   2.7198
 232  H222  H  HCH2  0   0.239    5.4073   3.0301   1.6843
 232  H231  H  HCH2  0   0.229    3.3065   4.2713   2.0901
 232  H232  H  HCH2  0   0.212    3.5447   3.9370   0.3793
 232  H24   H  HCH1  0   0.206    1.7684   2.3589   2.2840
 232  H251  H  HCH2  0   0.236    1.1771   0.9868   0.3211
 232  H252  H  HCH2  0   0.212    2.2293   1.9583  -0.7002
 232  H261  H  HCH2  0   0.237    3.3294  -0.1299  -0.0388
 232  H262  H  HCH2  0   0.195    3.0477   0.2038   1.6662
 232  H271  H  HCH2  0   0.213    0.8862   4.5741   1.6235
 232  H272  H  HCH2  0   0.207    1.0270   4.1457  -0.0692
 232  H281  H  HCH2  0   0.223   -0.6447   2.3610   0.1916
 232  H282  H  HCH2  0   0.206   -0.6488   2.5556   1.9295
 232  H3'   H  HCR6  0   0.342   -9.7898   3.6158  -1.5507
 232  H4'   H  HCR6  0   0.306  -12.1469   2.8928  -1.3254
 232  H5'   H  HCR6  0   0.283  -13.7816   1.0874  -0.8313
 232  H6'   H  HCR6  0   0.294  -14.2487  -1.2475  -0.2109
 232  H7'   H  HNR5  0   0.422  -13.0403  -3.6120   0.4098
 232  H8'   H  HCR6  0   0.276  -11.1900  -5.6336   0.9282
 232  H9'   H  HCR6  0   0.288   -8.7910  -6.0681   1.0398
 232  H11'  H  HCR6  0   0.248   -7.8967  -2.0274  -0.0668
 232  H193  H  HCH2  0   0.302   -7.6256   3.0552  -1.8648
 232  H194  H  HCH2  0   0.295   -7.0423   1.4238  -1.5625
 232  H184  H  HCH3  0   0.228   -6.6879  -5.7453   1.9598
 232  H185  H  HCH3  0   0.228   -6.6280  -6.2851   0.2669
 232  H186  H  HCH3  0   0.260   -5.2709  -5.3832   0.9592
 232  H223  H  HCH2  0   0.191   -5.6208   3.6124   2.2235
 232  H224  H  HCH2  0   0.239   -6.2532   4.8962   1.1945
 232  H233  H  HCH2  0   0.230   -3.9321   5.3459   1.9162
 232  H234  H  HCH2  0   0.213   -4.0605   5.2438   0.1663
 232  H24'  H  HCH1  0   0.206   -3.0900   3.0361   2.0287
 232  H253  H  HCH2  0   0.213   -3.3376   3.0139  -1.0071
 232  H254  H  HCH2  0   0.236   -2.7657   1.6882  -0.0062
 232  H263  H  HCH2  0   0.195   -4.9310   1.4637   1.0919
 232  H264  H  HCH2  0   0.237   -5.0994   1.3591  -0.6565
 232  H273  H  HCH2  0   0.214   -1.5019   4.9054   1.6422
 232  H274  H  HCH2  0   0.206   -1.6027   4.6472  -0.0876
 232  CK'   C  CH2   0  -0.268   -7.1827   2.6826   0.2208
 232  H1'   H  HCR6  0   0.307   -8.3753  -0.1328  -0.6115
 232  H203  H  HCH2  0   0.221   -7.3235   1.8672   0.9506
 232  H204  H  HCH2  0   0.262   -7.8231   3.5059   0.5465

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
 232  C1   N2    aromatic  1.324  0.020  1.324
 232  C1   C17   aromatic  1.395  0.020  1.395
 232  C1   H1    single    0.930  0.020  1.080
 232  N2   C3    aromatic  1.358  0.020  1.358
 232  N2   C19   single    1.470  0.020  1.470
 232  C3   C4    aromatic  1.359  0.020  1.359
 232  C3   H3    single    0.930  0.020  1.080
 232  C4   C12   aromatic  1.406  0.020  1.406
 232  C4   H4    single    0.930  0.020  1.080
 232  C5   C6    aromatic  1.364  0.020  1.364
 232  C5   C12   aromatic  1.417  0.020  1.417
 232  C5   H5    single    0.930  0.020  1.080
 232  C6   C13   aromatic  1.408  0.020  1.408
 232  C6   H6    single    0.930  0.020  1.080
 232  N7   C13   aromatic  1.354  0.020  1.354
 232  N7   C14   aromatic  1.371  0.020  1.371
 232  N7   H7    single    0.860  0.020  1.020
 232  C8   C9    aromatic  1.382  0.020  1.382
 232  C8   C14   aromatic  1.387  0.020  1.387
 232  C8   H8    single    0.930  0.020  1.080
 232  C9   C10   aromatic  1.407  0.020  1.407
 232  C9   H9    single    0.930  0.020  1.080
 232  C11  C15   aromatic  1.396  0.020  1.396
 232  C11  C10   aromatic  1.387  0.020  1.387
 232  C11  H11   single    0.930  0.020  1.080
 232  C12  C17   aromatic  1.424  0.020  1.424
 232  C13  C16   aromatic  1.402  0.020  1.402
 232  C14  C15   aromatic  1.412  0.020  1.412
 232  C15  C16   aromatic  1.437  0.020  1.437
 232  C16  C17   aromatic  1.417  0.020  1.417
 232  C19  C20   single    1.528  0.020  1.528
 232  C19  H191  single    0.970  0.020  1.090
 232  C19  H192  single    0.970  0.020  1.090
 232  C10  O10   single    1.350  0.020  1.350
 232  O10  C18   single    1.413  0.020  1.413
 232  C18  H181  single    0.970  0.020  1.090
 232  C18  H182  single    0.970  0.020  1.090
 232  C18  H183  single    0.970  0.020  1.090
 232  C20  N21   single    1.443  0.020  1.443
 232  C20  H201  single    0.970  0.020  1.090
 232  C20  H202  single    0.970  0.020  1.090
 232  N21  C22   single    1.455  0.020  1.455
 232  N21  C26   single    1.455  0.020  1.455
 232  C22  C23   single    1.520  0.020  1.520
 232  C22  H221  single    0.970  0.020  1.090
 232  C22  H222  single    0.970  0.020  1.090
 232  C23  C24   single    1.526  0.020  1.526
 232  C23  H231  single    0.970  0.020  1.090
 232  C23  H232  single    0.970  0.020  1.090
 232  C24  C25   single    1.527  0.020  1.527
 232  C24  C27   single    1.526  0.020  1.526
 232  C24  H24   single    0.970  0.020  1.090
 232  C25  C26   single    1.520  0.020  1.520
 232  C25  H251  single    0.970  0.020  1.090
 232  C25  H252  single    0.970  0.020  1.090
 232  C26  H261  single    0.970  0.020  1.090
 232  C26  H262  single    0.970  0.020  1.090
 232  C27  C28   single    1.525  0.020  1.525
 232  C27  H271  single    0.970  0.020  1.090
 232  C27  H272  single    0.970  0.020  1.090
 232  C28  CR'   single    1.525  0.020  1.525
 232  C28  H281  single    0.970  0.020  1.090
 232  C28  H282  single    0.970  0.020  1.090
 232  C1'  N2'   aromatic  1.325  0.020  1.325
 232  C1'  CH'   aromatic  1.394  0.020  1.394
 232  C1'  H1'   single    0.930  0.020  1.080
 232  N2'  C3'   aromatic  1.356  0.020  1.356
 232  N2'  CJ'   single    1.470  0.020  1.470
 232  C3'  C4'   aromatic  1.360  0.020  1.360
 232  C3'  H3'   single    0.930  0.020  1.080
 232  C4'  CC'   aromatic  1.406  0.020  1.406
 232  C4'  H4'   single    0.930  0.020  1.080
 232  C5'  C6'   aromatic  1.364  0.020  1.364
 232  C5'  CC'   aromatic  1.418  0.020  1.418
 232  C5'  H5'   single    0.930  0.020  1.080
 232  C6'  CD'   aromatic  1.409  0.020  1.409
 232  C6'  H6'   single    0.930  0.020  1.080
 232  N7'  CD'   aromatic  1.354  0.020  1.354
 232  N7'  CE'   aromatic  1.371  0.020  1.371
 232  N7'  H7'   single    0.860  0.020  1.020
 232  C8'  C9'   aromatic  1.382  0.020  1.382
 232  C8'  CE'   aromatic  1.388  0.020  1.388
 232  C8'  H8'   single    0.930  0.020  1.080
 232  C9'  CA'   aromatic  1.407  0.020  1.407
 232  C9'  H9'   single    0.930  0.020  1.080
 232  CB'  CF'   aromatic  1.396  0.020  1.396
 232  CB'  CA'   aromatic  1.387  0.020  1.387
 232  CB'  H11'  single    0.930  0.020  1.080
 232  CC'  CH'   aromatic  1.425  0.020  1.425
 232  CD'  CG'   aromatic  1.401  0.020  1.401
 232  CE'  CF'   aromatic  1.412  0.020  1.412
 232  CF'  CG'   aromatic  1.437  0.020  1.437
 232  CG'  CH'   aromatic  1.416  0.020  1.416
 232  CJ'  CK'   single    1.527  0.020  1.527
 232  CJ'  H193  single    0.970  0.020  1.090
 232  CJ'  H194  single    0.970  0.020  1.090
 232  CA'  OA'   single    1.350  0.020  1.350
 232  OA'  CI'   single    1.413  0.020  1.413
 232  CI'  H184  single    0.970  0.020  1.090
 232  CI'  H185  single    0.970  0.020  1.090
 232  CI'  H186  single    0.970  0.020  1.090
 232  CK'  NL'   single    1.443  0.020  1.443
 232  CK'  H203  single    0.970  0.020  1.090
 232  CK'  H204  single    0.970  0.020  1.090
 232  NL'  CM'   single    1.455  0.020  1.455
 232  NL'  CQ'   single    1.454  0.020  1.454
 232  CM'  CN'   single    1.520  0.020  1.520
 232  CM'  H223  single    0.970  0.020  1.090
 232  CM'  H224  single    0.970  0.020  1.090
 232  CN'  CO'   single    1.525  0.020  1.525
 232  CN'  H233  single    0.970  0.020  1.090
 232  CN'  H234  single    0.970  0.020  1.090
 232  CO'  CP'   single    1.526  0.020  1.526
 232  CO'  CR'   single    1.527  0.020  1.527
 232  CO'  H24'  single    0.970  0.020  1.090
 232  CP'  CQ'   single    1.520  0.020  1.520
 232  CP'  H253  single    0.970  0.020  1.090
 232  CP'  H254  single    0.970  0.020  1.090
 232  CQ'  H263  single    0.970  0.020  1.090
 232  CQ'  H264  single    0.970  0.020  1.090
 232  CR'  H273  single    0.970  0.020  1.090
 232  CR'  H274  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
 232  H1    C1   C17   122.26  3.000
 232  H1    C1   N2    115.91  3.000
 232  C17   C1   N2    121.82  3.000
 232  C19   N2   C3    118.18  3.000
 232  C19   N2   C1    120.18  3.000
 232  C3    N2   C1    121.57  3.000
 232  H3    C3   C4    123.14  3.000
 232  H3    C3   N2    116.63  3.000
 232  C4    C3   N2    120.23  3.000
 232  H4    C4   C12   120.42  3.000
 232  H4    C4   C3    119.03  3.000
 232  C12   C4   C3    120.55  3.000
 232  H5    C5   C12   118.88  3.000
 232  H5    C5   C6    120.21  3.000
 232  C12   C5   C6    120.91  3.000
 232  H6    C6   C13   120.40  3.000
 232  H6    C6   C5    120.85  3.000
 232  C13   C6   C5    118.75  3.000
 232  H7    N7   C14   125.49  3.000
 232  H7    N7   C13   125.27  3.000
 232  C14   N7   C13   109.24  3.000
 232  H8    C8   C14   121.32  3.000
 232  H8    C8   C9    120.34  3.000
 232  C14   C8   C9    118.34  3.000
 232  H9    C9   C10   120.82  3.000
 232  H9    C9   C8    118.23  3.000
 232  C10   C9   C8    120.96  3.000
 232  H11   C11  C10   118.41  3.000
 232  H11   C11  C15   122.32  3.000
 232  C10   C11  C15   119.26  3.000
 232  C17   C12  C5    120.29  3.000
 232  C17   C12  C4    118.16  3.000
 232  C5    C12  C4    121.55  3.000
 232  C16   C13  N7    109.45  3.000
 232  C16   C13  C6    122.86  3.000
 232  N7    C13  C6    127.69  3.000
 232  C15   C14  C8    121.63  3.000
 232  C15   C14  N7    108.89  3.000
 232  C8    C14  N7    129.48  3.000
 232  C16   C15  C14   105.86  3.000
 232  C16   C15  C11   134.87  3.000
 232  C14   C15  C11   119.27  3.000
 232  C17   C16  C15   135.20  3.000
 232  C17   C16  C13   118.24  3.000
 232  C15   C16  C13   106.56  3.000
 232  C16   C17  C12   118.95  3.000
 232  C16   C17  C1    123.39  3.000
 232  C12   C17  C1    117.66  3.000
 232  H192  C19  H191  107.78  3.000
 232  H192  C19  C20   112.07  3.000
 232  H191  C19  C20   110.69  3.000
 232  H192  C19  N2    107.25  3.000
 232  H191  C19  N2    108.25  3.000
 232  C20   C19  N2    110.66  3.000
 232  O10   C10  C11   116.03  3.000
 232  O10   C10  C9    123.44  3.000
 232  C11   C10  C9    120.54  3.000
 232  C18   O10  C10   118.81  3.000
 232  H183  C18  H182  108.81  3.000
 232  H183  C18  H181  108.67  3.000
 232  H182  C18  H181  108.64  3.000
 232  H183  C18  O10   112.08  3.000
 232  H182  C18  O10   112.07  3.000
 232  H181  C18  O10   106.45  3.000
 232  H202  C20  H201  106.30  3.000
 232  H202  C20  N21   109.53  3.000
 232  H201  C20  N21   112.50  3.000
 232  H202  C20  C19   108.25  3.000
 232  H201  C20  C19   110.24  3.000
 232  N21   C20  C19   109.89  3.000
 232  C26   N21  C22   111.06  3.000
 232  C26   N21  C20   111.81  3.000
 232  C22   N21  C20   112.34  3.000
 232  H222  C22  H221  106.76  3.000
 232  H222  C22  C23   109.76  3.000
 232  H221  C22  C23   109.23  3.000
 232  H222  C22  N21   108.63  3.000
 232  H221  C22  N21   111.35  3.000
 232  C23   C22  N21   111.02  3.000
 232  H232  C23  H231  107.01  3.000
 232  H232  C23  C24   109.59  3.000
 232  H231  C23  C24   110.43  3.000
 232  H232  C23  C22   109.07  3.000
 232  H231  C23  C22   109.06  3.000
 232  C24   C23  C22   111.56  3.000
 232  H24   C24  C27   107.63  3.000
 232  H24   C24  C25   107.71  3.000
 232  C27   C24  C25   113.32  3.000
 232  H24   C24  C23   107.58  3.000
 232  C27   C24  C23   111.81  3.000
 232  C25   C24  C23   108.56  3.000
 232  H252  C25  H251  107.01  3.000
 232  H252  C25  C26   109.52  3.000
 232  H251  C25  C26   108.39  3.000
 232  H252  C25  C24   109.47  3.000
 232  H251  C25  C24   111.10  3.000
 232  C26   C25  C24   111.24  3.000
 232  H262  C26  H261  106.44  3.000
 232  H262  C26  C25   109.13  3.000
 232  H261  C26  C25   109.25  3.000
 232  H262  C26  N21   110.74  3.000
 232  H261  C26  N21   109.47  3.000
 232  C25   C26  N21   111.66  3.000
 232  H272  C27  H271  106.07  3.000
 232  H272  C27  C28   109.74  3.000
 232  H271  C27  C28   108.78  3.000
 232  H272  C27  C24   109.48  3.000
 232  H271  C27  C24   108.42  3.000
 232  C28   C27  C24   114.04  3.000
 232  H282  C28  H281  106.04  3.000
 232  H282  C28  CR'   108.99  3.000
 232  H281  C28  CR'   109.82  3.000
 232  H282  C28  C27   109.07  3.000
 232  H281  C28  C27   109.70  3.000
 232  CR'   C28  C27   112.98  3.000
 232  H1'   C1'  CH'   122.29  3.000
 232  H1'   C1'  N2'   115.75  3.000
 232  CH'   C1'  N2'   121.96  3.000
 232  CJ'   N2'  C3'   119.20  3.000
 232  CJ'   N2'  C1'   119.13  3.000
 232  C3'   N2'  C1'   121.56  3.000
 232  H3'   C3'  C4'   123.30  3.000
 232  H3'   C3'  N2'   116.58  3.000
 232  C4'   C3'  N2'   120.12  3.000
 232  H4'   C4'  CC'   120.44  3.000
 232  H4'   C4'  C3'   118.92  3.000
 232  CC'   C4'  C3'   120.64  3.000
 232  H5'   C5'  CC'   118.91  3.000
 232  H5'   C5'  C6'   120.16  3.000
 232  CC'   C5'  C6'   120.92  3.000
 232  H6'   C6'  CD'   120.44  3.000
 232  H6'   C6'  C5'   120.74  3.000
 232  CD'   C6'  C5'   118.81  3.000
 232  H7'   N7'  CE'   125.40  3.000
 232  H7'   N7'  CD'   125.35  3.000
 232  CE'   N7'  CD'   109.24  3.000
 232  H8'   C8'  CE'   121.26  3.000
 232  H8'   C8'  C9'   120.36  3.000
 232  CE'   C8'  C9'   118.38  3.000
 232  H9'   C9'  CA'   120.76  3.000
 232  H9'   C9'  C8'   118.28  3.000
 232  CA'   C9'  C8'   120.96  3.000
 232  H11'  CB'  CA'   118.27  3.000
 232  H11'  CB'  CF'   122.43  3.000
 232  CA'   CB'  CF'   119.30  3.000
 232  CH'   CC'  C5'   120.18  3.000
 232  CH'   CC'  C4'   118.14  3.000
 232  C5'   CC'  C4'   121.68  3.000
 232  CG'   CD'  N7'   109.43  3.000
 232  CG'   CD'  C6'   122.78  3.000
 232  N7'   CD'  C6'   127.79  3.000
 232  CF'   CE'  C8'   121.57  3.000
 232  CF'   CE'  N7'   108.89  3.000
 232  C8'   CE'  N7'   129.54  3.000
 232  CG'   CF'  CE'   105.85  3.000
 232  CG'   CF'  CB'   134.87  3.000
 232  CE'   CF'  CB'   119.28  3.000
 232  CH'   CG'  CF'   135.14  3.000
 232  CH'   CG'  CD'   118.27  3.000
 232  CF'   CG'  CD'   106.59  3.000
 232  CG'   CH'  CC'   119.03  3.000
 232  CG'   CH'  C1'   123.39  3.000
 232  CC'   CH'  C1'   117.58  3.000
 232  H194  CJ'  H193  107.87  3.000
 232  H194  CJ'  CK'   112.40  3.000
 232  H193  CJ'  CK'   110.62  3.000
 232  H194  CJ'  N2'   107.49  3.000
 232  H193  CJ'  N2'   108.17  3.000
 232  CK'   CJ'  N2'   110.14  3.000
 232  OA'   CA'  CB'   116.06  3.000
 232  OA'   CA'  C9'   123.43  3.000
 232  CB'   CA'  C9'   120.51  3.000
 232  CI'   OA'  CA'   118.84  3.000
 232  H186  CI'  H185  108.57  3.000
 232  H186  CI'  H184  108.71  3.000
 232  H185  CI'  H184  108.79  3.000
 232  H186  CI'  OA'   106.43  3.000
 232  H185  CI'  OA'   112.17  3.000
 232  H184  CI'  OA'   112.04  3.000
 232  CQ'   NL'  CM'   110.91  3.000
 232  CQ'   NL'  CK'   112.27  3.000
 232  CM'   NL'  CK'   111.77  3.000
 232  H224  CM'  H223  106.72  3.000
 232  H224  CM'  CN'   109.74  3.000
 232  H223  CM'  CN'   109.21  3.000
 232  H224  CM'  NL'   108.52  3.000
 232  H223  CM'  NL'   111.33  3.000
 232  CN'   CM'  NL'   111.21  3.000
 232  H234  CN'  H233  106.84  3.000
 232  H234  CN'  CO'   109.52  3.000
 232  H233  CN'  CO'   110.51  3.000
 232  H234  CN'  CM'   109.22  3.000
 232  H233  CN'  CM'   108.85  3.000
 232  CO'   CN'  CM'   111.78  3.000
 232  H24'  CO'  CR'   107.88  3.000
 232  H24'  CO'  CP'   107.71  3.000
 232  CR'   CO'  CP'   113.14  3.000
 232  H24'  CO'  CN'   107.88  3.000
 232  CR'   CO'  CN'   111.48  3.000
 232  CP'   CO'  CN'   108.55  3.000
 232  H254  CP'  H253  106.84  3.000
 232  H254  CP'  CQ'   108.46  3.000
 232  H253  CP'  CQ'   109.34  3.000
 232  H254  CP'  CO'   111.05  3.000
 232  H253  CP'  CO'   109.54  3.000
 232  CQ'   CP'  CO'   111.48  3.000
 232  H264  CQ'  H263  106.45  3.000
 232  H264  CQ'  CP'   108.86  3.000
 232  H263  CQ'  CP'   109.29  3.000
 232  H264  CQ'  NL'   109.69  3.000
 232  H263  CQ'  NL'   110.86  3.000
 232  CP'   CQ'  NL'   111.54  3.000
 232  H274  CR'  H273  106.08  3.000
 232  H274  CR'  CO'   109.21  3.000
 232  H273  CR'  CO'   108.43  3.000
 232  H274  CR'  C28   109.83  3.000
 232  H273  CR'  C28   108.75  3.000
 232  CO'   CR'  C28   114.21  3.000
 232  H204  CK'  H203  106.56  3.000
 232  H204  CK'  NL'   108.95  3.000
 232  H203  CK'  NL'   112.62  3.000
 232  H204  CK'  CJ'   108.21  3.000
 232  H203  CK'  CJ'   109.79  3.000
 232  NL'   CK'  CJ'   110.54  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
 232  CONST_01   C4    C3   N2   C1      0.00   0.0  0
 232  CONST_02   C4    C12  C17  C1      0.00   0.0  0
 232  CONST_03   C5    C12  C17  C1    180.00   0.0  0
 232  CONST_04   C13   C16  C17  C1    180.00   0.0  0
 232  CONST_05   C15   C16  C17  C1      0.00   0.0  0
 232  CONST_06   C12   C17  C1   N2      0.00   0.0  0
 232  CONST_07   C16   C17  C1   N2    180.00   0.0  0
 232  CONST_08   C12   C4   C3   N2      0.00   0.0  0
 232  CONST_09   C17   C1   N2   C3      0.00   0.0  0
 232  CONST_10   C5    C12  C4   C3    180.00   0.0  0
 232  CONST_11   C17   C12  C4   C3      0.00   0.0  0
 232  CONST_12   C6    C5   C12  C4    180.00   0.0  0
 232  CONST_13   C16   C17  C12  C4    180.00   0.0  0
 232  CONST_14   N7    C13  C6   C5    180.00   0.0  0
 232  CONST_15   C16   C13  C6   C5      0.00   0.0  0
 232  CONST_16   C16   C17  C12  C5      0.00   0.0  0
 232  CONST_17   C17   C12  C5   C6      0.00   0.0  0
 232  CONST_18   C14   N7   C13  C6    180.00   0.0  0
 232  CONST_19   C15   C16  C13  C6    180.00   0.0  0
 232  CONST_20   C17   C16  C13  C6      0.00   0.0  0
 232  CONST_21   C15   C16  C13  N7      0.00   0.0  0
 232  CONST_22   C17   C16  C13  N7    180.00   0.0  0
 232  CONST_23   C9    C8   C14  N7    180.00   0.0  0
 232  CONST_24   C11   C15  C14  N7    180.00   0.0  0
 232  CONST_25   C16   C15  C14  N7      0.00   0.0  0
 232  CONST_26   C11   C10  C9   C8      0.00   0.0  0
 232  CONST_27   C13   N7   C14  C8    180.00   0.0  0
 232  CONST_28   C11   C15  C14  C8      0.00   0.0  0
 232  CONST_29   C16   C15  C14  C8    180.00   0.0  0
 232  CONST_30   C15   C14  C8   C9      0.00   0.0  0
 232  CONST_31   C15   C11  C10  C9      0.00   0.0  0
 232  CONST_32   C13   C16  C15  C11   180.00   0.0  0
 232  CONST_33   C17   C16  C15  C11     0.00   0.0  0
 232  CONST_34   C13   C6   C5   C12     0.00   0.0  0
 232  CONST_35   C13   C16  C17  C12     0.00   0.0  0
 232  CONST_36   C15   C16  C17  C12   180.00   0.0  0
 232  CONST_37   C15   C14  N7   C13     0.00   0.0  0
 232  CONST_38   C14   C15  C16  C13     0.00   0.0  0
 232  CONST_39   C16   C13  N7   C14     0.00   0.0  0
 232  CONST_40   C10   C9   C8   C14     0.00   0.0  0
 232  CONST_41   C10   C11  C15  C14     0.00   0.0  0
 232  CONST_42   C17   C16  C15  C14   180.00   0.0  0
 232  CONST_43   C10   C11  C15  C16   180.00   0.0  0
 232  CONST_44   C4'   C3'  N2'  C1'     0.00   0.0  0
 232  CONST_45   C4'   CC'  CH'  C1'     0.00   0.0  0
 232  CONST_46   C5'   CC'  CH'  C1'   180.00   0.0  0
 232  CONST_47   CD'   CG'  CH'  C1'   180.00   0.0  0
 232  CONST_48   CF'   CG'  CH'  C1'     0.00   0.0  0
 232  CONST_49   CC'   CH'  C1'  N2'     0.00   0.0  0
 232  CONST_50   CG'   CH'  C1'  N2'   180.00   0.0  0
 232  CONST_51   CC'   C4'  C3'  N2'     0.00   0.0  0
 232  CONST_52   CH'   C1'  N2'  C3'     0.00   0.0  0
 232  CONST_53   C5'   CC'  C4'  C3'   180.00   0.0  0
 232  CONST_54   CH'   CC'  C4'  C3'     0.00   0.0  0
 232  CONST_55   C6'   C5'  CC'  C4'   180.00   0.0  0
 232  CONST_56   CG'   CH'  CC'  C4'   180.00   0.0  0
 232  CONST_57   N7'   CD'  C6'  C5'   180.00   0.0  0
 232  CONST_58   CG'   CD'  C6'  C5'     0.00   0.0  0
 232  CONST_59   CG'   CH'  CC'  C5'     0.00   0.0  0
 232  CONST_60   CH'   CC'  C5'  C6'     0.00   0.0  0
 232  CONST_61   CE'   N7'  CD'  C6'   180.00   0.0  0
 232  CONST_62   CF'   CG'  CD'  C6'   180.00   0.0  0
 232  CONST_63   CH'   CG'  CD'  C6'     0.00   0.0  0
 232  CONST_64   CF'   CG'  CD'  N7'     0.00   0.0  0
 232  CONST_65   CH'   CG'  CD'  N7'   180.00   0.0  0
 232  CONST_66   C9'   C8'  CE'  N7'   180.00   0.0  0
 232  CONST_67   CB'   CF'  CE'  N7'   180.00   0.0  0
 232  CONST_68   CG'   CF'  CE'  N7'     0.00   0.0  0
 232  CONST_69   CB'   CA'  C9'  C8'     0.00   0.0  0
 232  CONST_70   CD'   N7'  CE'  C8'   180.00   0.0  0
 232  CONST_71   CB'   CF'  CE'  C8'     0.00   0.0  0
 232  CONST_72   CG'   CF'  CE'  C8'   180.00   0.0  0
 232  CONST_73   CF'   CE'  C8'  C9'     0.00   0.0  0
 232  CONST_74   CF'   CB'  CA'  C9'     0.00   0.0  0
 232  CONST_75   CD'   CG'  CF'  CB'   180.00   0.0  0
 232  CONST_76   CH'   CG'  CF'  CB'     0.00   0.0  0
 232  CONST_77   CD'   C6'  C5'  CC'     0.00   0.0  0
 232  CONST_78   CD'   CG'  CH'  CC'     0.00   0.0  0
 232  CONST_79   CF'   CG'  CH'  CC'   180.00   0.0  0
 232  CONST_80   CF'   CE'  N7'  CD'     0.00   0.0  0
 232  CONST_81   CE'   CF'  CG'  CD'     0.00   0.0  0
 232  CONST_82   CG'   CD'  N7'  CE'     0.00   0.0  0
 232  CONST_83   CA'   C9'  C8'  CE'     0.00   0.0  0
 232  CONST_84   CA'   CB'  CF'  CE'     0.00   0.0  0
 232  CONST_85   CH'   CG'  CF'  CE'   180.00   0.0  0
 232  CONST_86   CA'   CB'  CF'  CG'   180.00   0.0  0
 232  CONST_87   C19   N2   C3   C4    180.00   0.0  0
 232  CONST_88   O10   C10  C9   C8    180.00   0.0  0
 232  CONST_89   O10   C10  C11  C15   180.00   0.0  0
 232  CONST_90   C19   N2   C1   C17   180.00   0.0  0
 232  CONST_91   CJ'   N2'  C3'  C4'   180.00   0.0  0
 232  CONST_92   OA'   CA'  C9'  C8'   180.00   0.0  0
 232  CONST_93   OA'   CA'  CB'  CF'   180.00   0.0  0
 232  CONST_94   CJ'   N2'  C1'  CH'   180.00   0.0  0
 232  CONST_95   H3    C3   N2   C1    180.00   0.0  0
 232  CONST_96   H4    C4   C3   N2    180.00   0.0  0
 232  CONST_97   H1    C1   N2   C3    180.00   0.0  0
 232  CONST_98   H5    C5   C12  C4      0.00   0.0  0
 232  CONST_99   H7    N7   C13  C6      0.00   0.0  0
 232  CONST_100  H6    C6   C13  N7      0.00   0.0  0
 232  CONST_101  H8    C8   C14  N7      0.00   0.0  0
 232  CONST_102  H11   C11  C10  C9    180.00   0.0  0
 232  CONST_103  H9    C9   C10  C11   180.00   0.0  0
 232  CONST_104  H3'   C3'  N2'  C1'   180.00   0.0  0
 232  CONST_105  H4'   C4'  C3'  N2'   180.00   0.0  0
 232  CONST_106  H1'   C1'  N2'  C3'   180.00   0.0  0
 232  CONST_107  H5'   C5'  CC'  C4'     0.00   0.0  0
 232  CONST_108  H7'   N7'  CD'  C6'     0.00   0.0  0
 232  CONST_109  H6'   C6'  CD'  N7'     0.00   0.0  0
 232  CONST_110  H8'   C8'  CE'  N7'     0.00   0.0  0
 232  CONST_111  H11'  CB'  CA'  C9'   180.00   0.0  0
 232  CONST_112  H9'   C9'  CA'  CB'   180.00   0.0  0
 232  Var_01     C24   C23  C22  N21    57.31  30.0  1
 232  Var_02     C24   C25  C26  N21   -56.65  30.0  1
 232  Var_03     C25   C26  N21  C22    58.67  30.0  1
 232  Var_04     C26   N21  C22  C23   -58.71  30.0  1
 232  Var_05     CO'   CN'  CM'  NL'   -56.92  30.0  1
 232  Var_06     CO'   CP'  CQ'  NL'    56.82  30.0  1
 232  Var_07     CP'   CQ'  NL'  CM'   -58.87  30.0  1
 232  Var_08     CQ'   NL'  CM'  CN'    58.73  30.0  1
 232  Var_09     C20   C19  N2   C1    -97.54  30.0  2
 232  Var_10     N21   C20  C19  N2   -169.32  30.0  3
 232  Var_11     C22   N21  C20  C19  -151.78  30.0  3
 232  Var_12     CK'   CJ'  N2'  C1'   -85.58  30.0  2
 232  Var_13     NL'   CK'  CJ'  N2'   179.02  30.0  3
 232  Var_14     CM'   NL'  CK'  CJ'   155.14  30.0  3
 232  Var_15     CR'   C28  C27  C24   169.48  30.0  3
 232  Var_16     CO'   CR'  C28  C27  -174.77  30.0  3
 232  Var_17     H181  C18  O10  C10   179.61  30.0  3
 232  Var_18     H184  CI'  OA'  CA'   -58.99  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
 232  chir_01  C24  C23  C25  C27  positiv
 232  chir_02  CO'  CN'  CP'  CR'  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
 232  plan-1  C1    0.020
 232  plan-1  N2    0.020
 232  plan-1  C3    0.020
 232  plan-1  C4    0.020
 232  plan-1  C5    0.020
 232  plan-1  C6    0.020
 232  plan-1  N7    0.020
 232  plan-1  C8    0.020
 232  plan-1  C9    0.020
 232  plan-1  C11   0.020
 232  plan-1  C12   0.020
 232  plan-1  C13   0.020
 232  plan-1  C14   0.020
 232  plan-1  C15   0.020
 232  plan-1  C16   0.020
 232  plan-1  C17   0.020
 232  plan-1  C19   0.020
 232  plan-1  C10   0.020
 232  plan-1  O10   0.020
 232  plan-1  H1    0.020
 232  plan-1  H3    0.020
 232  plan-1  H4    0.020
 232  plan-1  H5    0.020
 232  plan-1  H6    0.020
 232  plan-1  H7    0.020
 232  plan-1  H8    0.020
 232  plan-1  H9    0.020
 232  plan-1  H11   0.020
 232  plan-2  C1'   0.020
 232  plan-2  N2'   0.020
 232  plan-2  C3'   0.020
 232  plan-2  C4'   0.020
 232  plan-2  C5'   0.020
 232  plan-2  C6'   0.020
 232  plan-2  N7'   0.020
 232  plan-2  C8'   0.020
 232  plan-2  C9'   0.020
 232  plan-2  CB'   0.020
 232  plan-2  CC'   0.020
 232  plan-2  CD'   0.020
 232  plan-2  CE'   0.020
 232  plan-2  CF'   0.020
 232  plan-2  CG'   0.020
 232  plan-2  CH'   0.020
 232  plan-2  CJ'   0.020
 232  plan-2  CA'   0.020
 232  plan-2  OA'   0.020
 232  plan-2  H3'   0.020
 232  plan-2  H4'   0.020
 232  plan-2  H5'   0.020
 232  plan-2  H6'   0.020
 232  plan-2  H7'   0.020
 232  plan-2  H8'   0.020
 232  plan-2  H9'   0.020
 232  plan-2  H11'  0.020
 232  plan-2  H1'   0.020

