# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:45:55 2022
#   Inital geometry file: a 267 line input string
#   Ligand name: 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl)methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S](=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])=O)c(Oc7cnc8[nH]ccc8c7)c4
#
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
 LBM  LBM  4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl)methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide  ligand  111  61  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LBM
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
 LBM  C11  C   CR16   0  -0.197    8.7879  -3.8464  -2.8671
 LBM  C12  C   CR16   0  -0.301    9.1328  -2.8569  -1.9587
 LBM  C14  C   CH2    0  -0.283    5.2012  -0.7299   0.9019
 LBM  C15  C   CH2    0  -0.307    4.0868  -0.2686   1.8232
 LBM  C16  C   CH2    0  -0.306    3.6690   1.5586   0.2979
 LBM  C17  C   CH2    0  -0.279    4.7798   1.0471  -0.5981
 LBM  C19  C   CR16   0  -0.470    0.8064   1.2133   0.7887
 LBM  C20  C   CR6    0   0.411   -0.5084   1.2588   1.2109
 LBM  C22  C   CR16   0  -0.255    0.0828  -0.0164   3.1401
 LBM  C23  C   CR16   0  -0.381    1.4007  -0.0531   2.7449
 LBM  C25  C   CR6    0  -0.231   -5.3137  -0.6010   2.9195
 LBM  C26  C   CR16   0  -0.275   -6.1242   0.4804   2.6876
 LBM  C28  C   CR6    0   0.434   -7.0984  -0.6460   0.7287
 LBM  C29  C   CR16   0  -0.369   -6.2198  -1.7288   1.0086
 LBM  C31  C   CH2    0  -0.252   -7.9918  -1.8428  -1.2312
 LBM  N    N   NT     0  -0.418    5.7893   0.3808   0.1916
 LBM  C    C   CH3    0  -0.647   11.4299   0.1022   0.7167
 LBM  O    O   O      0  -0.425   -3.0834   1.5822   2.6908
 LBM  C1   C   CT     0  -0.093   10.6226  -0.7439   1.7041
 LBM  C10  C   CR6    0  -0.057    7.6599  -4.6159  -2.6281
 LBM  C18  C   CR6    0   0.444    1.7983   0.5521   1.5375
 LBM  C2   C   CH2    0  -0.407    9.5044   0.0854   2.3374
 LBM  C21  C   CR6    0  -0.172   -0.9104   0.6293   2.4020
 LBM  C27  C   CR6    0   0.205   -7.0140   0.4696   1.6168
 LBM  C3   C   CH2    0  -0.488    8.5288   0.6185   1.3013
 LBM  C30  C   CR16   0  -0.195   -5.3647  -1.7155   2.0707
 LBM  C32  C   CH1    0  -0.312   -9.1650  -1.6856  -2.1860
 LBM  C33  C   CH2    0  -0.444   -9.1412  -2.7999  -3.2294
 LBM  C34  C   CH2    0  -0.181  -10.3610  -2.7157  -4.1327
 LBM  C35  C   CH2    0  -0.179  -11.6510  -1.6786  -2.4809
 LBM  C36  C   CH2    0  -0.443  -10.5158  -1.7013  -1.4699
 LBM  C37  C   CR6    0   0.199   -1.1720   2.4333  -0.7272
 LBM  C38  C   CR16   0  -0.132   -1.3035   1.6539  -1.8824
 LBM  C39  C   CR56   0   0.467   -0.7299   3.3933  -3.1670
 LBM  C4   C   C      0   0.064    8.1094  -0.4089   0.2884
 LBM  C40  C   CR56   0   0.010   -0.5631   4.2765  -2.0722
 LBM  C41  C   CR16   0  -0.268   -0.7978   3.7603  -0.8002
 LBM  C42  C   CR15   0  -0.444   -0.1768   5.5377  -2.6131
 LBM  C43  C   CR15   0   0.006   -0.1264   5.3748  -3.9682
 LBM  C44  C   CH3    0  -0.648   11.5598  -1.2640   2.7912
 LBM  C5   C   C      0   0.009    8.7668  -1.5663   0.1490
 LBM  C6   C   CH2    0  -0.450    9.9740  -1.9249   0.9796
 LBM  C7   C   CR6    0   0.036    8.3622  -2.6143  -0.8226
 LBM  C8   C   CR16   0  -0.301    7.2408  -3.4114  -0.6059
 LBM  C9   C   CR16   0  -0.193    6.8815  -4.4091  -1.5011
 LBM  N1   N   NT     0  -0.527    3.0879   0.4818   1.0846
 LBM  N2   N   NC1    0  -0.827   -2.6917  -0.4485   3.5910
 LBM  N3   N   NH1    0  -0.674   -7.9269  -0.7268  -0.3100
 LBM  N4   N   N      1   0.351   -7.8353   1.6343   1.4575
 LBM  N5   N   N      0  -0.417   -1.0886   2.1223  -3.1003
 LBM  N6   N   NR15   0  -0.660   -0.4573   4.0918  -4.3018
 LBM  O1   O   OS     0  -0.625   -4.4748   0.5332   5.1223
 LBM  O2   O   OS     0  -0.646   -4.1824  -1.9479   4.8450
 LBM  O3   O   O2     0  -0.484  -11.5659  -2.7468  -3.3988
 LBM  O4   O   O     -1  -0.418   -8.6429   1.6632   0.5444
 LBM  O5   O   O      0  -0.387   -7.7057   2.5533   2.2342
 LBM  S    S   S      0   1.396   -4.2089  -0.6116   4.2777
 LBM  CL   CL  CL     0  -0.135    7.2169  -5.8573  -3.7566
 LBM  H1   H   HCR6   0   0.278    9.3919  -4.0091  -3.7495
 LBM  H2   H   HCR6   0   0.258   10.0144  -2.2568  -2.1495
 LBM  H3   H   HCH2   0   0.216    6.7273  -0.7729  -1.3307
 LBM  H4   H   HCH2   0   0.242    7.2640   0.8915  -1.1523
 LBM  H5   H   HCH2   0   0.250    5.9629  -1.2198   1.5125
 LBM  H6   H   HCH2   0   0.200    4.7967  -1.4912   0.2122
 LBM  H7   H   HCH2   0   0.260    3.6354  -1.1591   2.2568
 LBM  H8   H   HCH2   0   0.229    4.5020   0.3308   2.6445
 LBM  H9   H   HCH2   0   0.233    4.0769   2.3275   0.9666
 LBM  H10  H   HCH2   0   0.258    2.9191   2.0380  -0.3246
 LBM  H11  H   HCH2   0   0.198    4.3523   0.3891  -1.3739
 LBM  H12  H   HCH2   0   0.244    5.2262   1.9032  -1.1087
 LBM  H13  H   HCR6   0   0.283    1.0617   1.6635  -0.1582
 LBM  H14  H   HCR6   0   0.272   -0.1688  -0.4732   4.0888
 LBM  H15  H   HCR6   0   0.275    2.1154  -0.5323   3.3958
 LBM  H16  H   HCR6   0   0.314   -6.0868   1.3417   3.3376
 LBM  H17  H   HCR6   0   0.306   -6.2252  -2.5952   0.3649
 LBM  H18  H   HCH2   0   0.245   -8.1072  -2.7788  -0.6765
 LBM  H19  H   HCH2   0   0.258   -7.0588  -1.9158  -1.8007
 LBM  H21  H   HCH3   0   0.229   10.8504   0.3859  -0.1631
 LBM  H22  H   HCH3   0   0.223   11.7853   1.0197   1.1914
 LBM  H23  H   HCH3   0   0.224   12.3052  -0.4486   0.3661
 LBM  H24  H   HCH2   0   0.219    8.9634  -0.5412   3.0547
 LBM  H25  H   HCH2   0   0.224    9.9309   0.9160   2.9083
 LBM  H26  H   HCH2   0   0.250    7.6349   1.0123   1.7906
 LBM  H27  H   HCH2   0   0.232    8.9611   1.4744   0.7681
 LBM  H28  H   HCR6   0   0.298   -4.7266  -2.5732   2.2389
 LBM  H29  H   HCH1   0   0.244   -9.0598  -0.7269  -2.7118
 LBM  H30  H   HCH2   0   0.243   -8.2381  -2.7364  -3.8416
 LBM  H31  H   HCH2   0   0.227   -9.1225  -3.7739  -2.7288
 LBM  H32  H   HCH2   0   0.197  -10.3067  -1.7972  -4.7360
 LBM  H33  H   HCH2   0   0.237  -10.3856  -3.5599  -4.8235
 LBM  H34  H   HCH2   0   0.237  -12.6161  -1.7645  -1.9789
 LBM  H35  H   HCH2   0   0.197  -11.6415  -0.7163  -3.0152
 LBM  H36  H   HCH2   0   0.227  -10.5892  -2.5999  -0.8479
 LBM  H37  H   HCH2   0   0.238  -10.6276  -0.8441  -0.8007
 LBM  H38  H   HCR6   0   0.273   -1.6018   0.6144  -1.7948
 LBM  H39  H   HCR6   0   0.282   -0.6977   4.3645   0.0930
 LBM  H40  H   HCR5   0   0.257    0.0405   6.4448  -2.0732
 LBM  H41  H   HCR5   0   0.292    0.1252   6.0887  -4.7355
 LBM  H42  H   HCH3   0   0.224   12.0523  -0.4382   3.3094
 LBM  H43  H   HCH3   0   0.221   11.0186  -1.8508   3.5368
 LBM  H44  H   HCH3   0   0.222   12.3399  -1.9022   2.3692
 LBM  H45  H   HCH2   0   0.239   10.7157  -2.4222   0.3440
 LBM  H46  H   HCH2   0   0.244    9.6743  -2.6873   1.7110
 LBM  H47  H   HCR6   0   0.260    6.6298  -3.2569   0.2742
 LBM  H48  H   HCR6   0   0.278    6.0047  -5.0154  -1.3181
 LBM  H49  H   HNC1   0   0.445   -2.1339  -1.2934   3.5759
 LBM  H50  H   HNH1   0   0.419   -8.4991   0.0793  -0.5044
 LBM  H51  H   HNR5   0   0.414   -0.5006   3.7244  -5.2386
 LBM  C13  C   CH2    0  -0.334    6.9551   0.0041  -0.5872
 LBM  O6   O   O2     0  -0.502   -1.4773   1.8642   0.4859
 LBM  C24  C   C      0   0.573   -2.3040   0.6733   2.8760

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
 LBM  C    C1   single    1.531  0.020  1.531
 LBM  C2   C1   single    1.529  0.020  1.529
 LBM  C2   C3   single    1.520  0.020  1.520
 LBM  C1   C6   single    1.530  0.020  1.530
 LBM  C1   C44  single    1.527  0.020  1.527
 LBM  C6   C5   single    1.509  0.020  1.509
 LBM  C12  C11  aromatic  1.387  0.020  1.387
 LBM  C12  C7   aromatic  1.394  0.020  1.394
 LBM  C3   C4   single    1.502  0.020  1.502
 LBM  C5   C4   double    1.338  0.020  1.338
 LBM  C5   C7   single    1.485  0.020  1.485
 LBM  C11  C10  aromatic  1.386  0.020  1.386
 LBM  C4   C13  single    1.506  0.020  1.506
 LBM  C7   C8   aromatic  1.393  0.020  1.393
 LBM  C13  N    single    1.452  0.020  1.452
 LBM  C10  CL   single    1.735  0.020  1.735
 LBM  C10  C9   aromatic  1.385  0.020  1.385
 LBM  C8   C9   aromatic  1.388  0.020  1.388
 LBM  N    C17  single    1.445  0.020  1.445
 LBM  N    C14  single    1.444  0.020  1.444
 LBM  C17  C16  single    1.516  0.020  1.516
 LBM  C14  C15  single    1.518  0.020  1.518
 LBM  C16  N1   single    1.455  0.020  1.455
 LBM  C15  N1   single    1.451  0.020  1.451
 LBM  N1   C18  single    1.369  0.020  1.369
 LBM  C18  C23  aromatic  1.408  0.020  1.408
 LBM  C18  C19  aromatic  1.408  0.020  1.408
 LBM  C23  C22  aromatic  1.376  0.020  1.376
 LBM  C19  C20  aromatic  1.382  0.020  1.382
 LBM  C22  C21  aromatic  1.396  0.020  1.396
 LBM  C20  O6   single    1.353  0.020  1.353
 LBM  C20  C21  aromatic  1.406  0.020  1.406
 LBM  O6   C37  single    1.374  0.020  1.374
 LBM  C21  C24  single    1.473  0.020  1.473
 LBM  C37  C41  aromatic  1.381  0.020  1.381
 LBM  C37  C38  aromatic  1.400  0.020  1.400
 LBM  C41  C40  aromatic  1.393  0.020  1.393
 LBM  C38  N5   aromatic  1.322  0.020  1.322
 LBM  C24  O    double    1.211  0.020  1.211
 LBM  C24  N2   single    1.386  0.020  1.386
 LBM  C40  C39  aromatic  1.416  0.020  1.416
 LBM  C40  C42  aromatic  1.426  0.020  1.426
 LBM  N5   C39  aromatic  1.322  0.020  1.322
 LBM  C39  N6   aromatic  1.360  0.020  1.360
 LBM  C42  C43  aromatic  1.366  0.020  1.366
 LBM  N2   S    single    1.673  0.020  1.673
 LBM  N6   C43  aromatic  1.366  0.020  1.366
 LBM  S    O1   double    1.447  0.020  1.447
 LBM  S    O2   double    1.452  0.020  1.452
 LBM  S    C25  single    1.751  0.020  1.751
 LBM  C25  C30  aromatic  1.402  0.020  1.402
 LBM  C25  C26  aromatic  1.371  0.020  1.371
 LBM  C30  C29  aromatic  1.364  0.020  1.364
 LBM  C26  C27  aromatic  1.392  0.020  1.392
 LBM  C29  C28  aromatic  1.422  0.020  1.422
 LBM  C27  C28  aromatic  1.428  0.020  1.428
 LBM  C27  N4   single    1.434  0.020  1.434
 LBM  O5   N4   double    1.210  0.020  1.210
 LBM  C28  N3   single    1.331  0.020  1.331
 LBM  N4   O4   single    1.219  0.020  1.219
 LBM  N3   C31  single    1.449  0.020  1.449
 LBM  C31  C32  single    1.521  0.020  1.521
 LBM  C36  C32  single    1.529  0.020  1.529
 LBM  C36  C35  single    1.520  0.020  1.520
 LBM  C32  C33  single    1.527  0.020  1.527
 LBM  C33  C34  single    1.520  0.020  1.520
 LBM  C35  O3   single    1.411  0.020  1.411
 LBM  O3   C34  single    1.411  0.020  1.411
 LBM  C11  H1   single    0.930  0.020  1.080
 LBM  C12  H2   single    0.930  0.020  1.080
 LBM  C13  H3   single    0.970  0.020  1.090
 LBM  C13  H4   single    0.970  0.020  1.090
 LBM  C14  H5   single    0.970  0.020  1.090
 LBM  C14  H6   single    0.970  0.020  1.090
 LBM  C15  H7   single    0.970  0.020  1.090
 LBM  C15  H8   single    0.970  0.020  1.090
 LBM  C16  H9   single    0.970  0.020  1.090
 LBM  C16  H10  single    0.970  0.020  1.090
 LBM  C17  H11  single    0.970  0.020  1.090
 LBM  C17  H12  single    0.970  0.020  1.090
 LBM  C19  H13  single    0.930  0.020  1.080
 LBM  C22  H14  single    0.930  0.020  1.080
 LBM  C23  H15  single    0.930  0.020  1.080
 LBM  C26  H16  single    0.930  0.020  1.080
 LBM  C29  H17  single    0.930  0.020  1.080
 LBM  C31  H18  single    0.970  0.020  1.090
 LBM  C31  H19  single    0.970  0.020  1.090
 LBM  C    H21  single    0.970  0.020  1.090
 LBM  C    H22  single    0.970  0.020  1.090
 LBM  C    H23  single    0.970  0.020  1.090
 LBM  C2   H24  single    0.970  0.020  1.090
 LBM  C2   H25  single    0.970  0.020  1.090
 LBM  C3   H26  single    0.970  0.020  1.090
 LBM  C3   H27  single    0.970  0.020  1.090
 LBM  C30  H28  single    0.930  0.020  1.080
 LBM  C32  H29  single    0.970  0.020  1.090
 LBM  C33  H30  single    0.970  0.020  1.090
 LBM  C33  H31  single    0.970  0.020  1.090
 LBM  C34  H32  single    0.970  0.020  1.090
 LBM  C34  H33  single    0.970  0.020  1.090
 LBM  C35  H34  single    0.970  0.020  1.090
 LBM  C35  H35  single    0.970  0.020  1.090
 LBM  C36  H36  single    0.970  0.020  1.090
 LBM  C36  H37  single    0.970  0.020  1.090
 LBM  C38  H38  single    0.930  0.020  1.080
 LBM  C41  H39  single    0.930  0.020  1.080
 LBM  C42  H40  single    0.930  0.020  1.080
 LBM  C43  H41  single    0.930  0.020  1.080
 LBM  C44  H42  single    0.970  0.020  1.090
 LBM  C44  H43  single    0.970  0.020  1.090
 LBM  C44  H44  single    0.970  0.020  1.090
 LBM  C6   H45  single    0.970  0.020  1.090
 LBM  C6   H46  single    0.970  0.020  1.090
 LBM  C8   H47  single    0.930  0.020  1.080
 LBM  C9   H48  single    0.930  0.020  1.080
 LBM  N2   H49  single    0.860  0.020  1.020
 LBM  N3   H50  single    0.860  0.020  1.020
 LBM  N6   H51  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LBM  H1   C11  C10  120.77  3.000
 LBM  H1   C11  C12  120.19  3.000
 LBM  C10  C11  C12  119.05  3.000
 LBM  H2   C12  C7   119.80  3.000
 LBM  H2   C12  C11  118.83  3.000
 LBM  C7   C12  C11  121.37  3.000
 LBM  H6   C14  H5   107.18  3.000
 LBM  H6   C14  N    111.86  3.000
 LBM  H5   C14  N    109.64  3.000
 LBM  H6   C14  C15  108.65  3.000
 LBM  H5   C14  C15  108.00  3.000
 LBM  N    C14  C15  111.34  3.000
 LBM  H8   C15  H7   107.78  3.000
 LBM  H8   C15  N1   111.01  3.000
 LBM  H7   C15  N1   109.89  3.000
 LBM  H8   C15  C14  110.02  3.000
 LBM  H7   C15  C14  107.32  3.000
 LBM  N1   C15  C14  110.71  3.000
 LBM  H10  C16  H9   107.25  3.000
 LBM  H10  C16  N1   111.15  3.000
 LBM  H9   C16  N1   109.73  3.000
 LBM  H10  C16  C17  108.43  3.000
 LBM  H9   C16  C17  108.91  3.000
 LBM  N1   C16  C17  111.26  3.000
 LBM  H12  C17  H11  107.28  3.000
 LBM  H12  C17  N    109.36  3.000
 LBM  H11  C17  N    112.34  3.000
 LBM  H12  C17  C16  108.14  3.000
 LBM  H11  C17  C16  109.44  3.000
 LBM  N    C17  C16  110.16  3.000
 LBM  H13  C19  C18  119.74  3.000
 LBM  H13  C19  C20  118.65  3.000
 LBM  C18  C19  C20  121.56  3.000
 LBM  O6   C20  C21  116.72  3.000
 LBM  C21  C20  C19  121.08  3.000
 LBM  O6   C20  C19  122.17  3.000
 LBM  H14  C22  C21  119.55  3.000
 LBM  H14  C22  C23  117.57  3.000
 LBM  C21  C22  C23  122.81  3.000
 LBM  H15  C23  C18  121.41  3.000
 LBM  H15  C23  C22  118.23  3.000
 LBM  C18  C23  C22  120.34  3.000
 LBM  S    C25  C30  119.20  3.000
 LBM  C30  C25  C26  120.21  3.000
 LBM  S    C25  C26  120.59  3.000
 LBM  H16  C26  C27  119.42  3.000
 LBM  H16  C26  C25  120.46  3.000
 LBM  C27  C26  C25  120.11  3.000
 LBM  N3   C28  C27  124.70  3.000
 LBM  N3   C28  C29  119.47  3.000
 LBM  C27  C28  C29  115.83  3.000
 LBM  H17  C29  C30  118.39  3.000
 LBM  H17  C29  C28  119.38  3.000
 LBM  C30  C29  C28  122.23  3.000
 LBM  H19  C31  H18  107.23  3.000
 LBM  H19  C31  N3   110.11  3.000
 LBM  H18  C31  N3   109.96  3.000
 LBM  H19  C31  C32  109.73  3.000
 LBM  H18  C31  C32  108.99  3.000
 LBM  N3   C31  C32  110.75  3.000
 LBM  C17  N    C14  109.83  3.000
 LBM  C14  N    C13  113.05  3.000
 LBM  C17  N    C13  112.81  3.000
 LBM  H23  C    H22  107.60  3.000
 LBM  H23  C    H21  107.34  3.000
 LBM  H22  C    H21  107.75  3.000
 LBM  H23  C    C1   110.55  3.000
 LBM  H22  C    C1   110.83  3.000
 LBM  H21  C    C1   112.57  3.000
 LBM  C6   C1   C44  109.54  3.000
 LBM  C44  C1   C2   109.80  3.000
 LBM  C6   C1   C2   107.74  3.000
 LBM  C44  C1   C    108.90  3.000
 LBM  C6   C1   C    110.17  3.000
 LBM  C2   C1   C    110.67  3.000
 LBM  CL   C10  C9   119.51  3.000
 LBM  C9   C10  C11  120.97  3.000
 LBM  CL   C10  C11  119.52  3.000
 LBM  N1   C18  C23  121.86  3.000
 LBM  C23  C18  C19  117.32  3.000
 LBM  N1   C18  C19  120.80  3.000
 LBM  H25  C2   H24  106.56  3.000
 LBM  H25  C2   C3   109.85  3.000
 LBM  H24  C2   C3   109.27  3.000
 LBM  H25  C2   C1   110.04  3.000
 LBM  H24  C2   C1   108.78  3.000
 LBM  C3   C2   C1   112.17  3.000
 LBM  C24  C21  C22  121.13  3.000
 LBM  C24  C21  C20  122.00  3.000
 LBM  C22  C21  C20  116.85  3.000
 LBM  N4   C27  C28  122.10  3.000
 LBM  N4   C27  C26  116.43  3.000
 LBM  C28  C27  C26  121.46  3.000
 LBM  H27  C3   H26  105.01  3.000
 LBM  H27  C3   C4   108.41  3.000
 LBM  H26  C3   C4   108.66  3.000
 LBM  H27  C3   C2   110.61  3.000
 LBM  H26  C3   C2   110.26  3.000
 LBM  C4   C3   C2   113.52  3.000
 LBM  H28  C30  C29  118.89  3.000
 LBM  H28  C30  C25  120.97  3.000
 LBM  C29  C30  C25  120.14  3.000
 LBM  H29  C32  C36  108.52  3.000
 LBM  H29  C32  C33  107.96  3.000
 LBM  C36  C32  C33  109.04  3.000
 LBM  H29  C32  C31  108.48  3.000
 LBM  C33  C32  C31  109.98  3.000
 LBM  C36  C32  C31  112.73  3.000
 LBM  H31  C33  H30  107.07  3.000
 LBM  H31  C33  C34  109.54  3.000
 LBM  H30  C33  C34  109.08  3.000
 LBM  H31  C33  C32  109.70  3.000
 LBM  H30  C33  C32  110.69  3.000
 LBM  C34  C33  C32  110.69  3.000
 LBM  H33  C34  H32  107.46  3.000
 LBM  H33  C34  O3   107.04  3.000
 LBM  H32  C34  O3   110.23  3.000
 LBM  H33  C34  C33  110.58  3.000
 LBM  H32  C34  C33  109.41  3.000
 LBM  O3   C34  C33  112.01  3.000
 LBM  H35  C35  H34  107.45  3.000
 LBM  H35  C35  O3   110.22  3.000
 LBM  H34  C35  O3   107.04  3.000
 LBM  H35  C35  C36  109.23  3.000
 LBM  H34  C35  C36  110.68  3.000
 LBM  O3   C35  C36  112.10  3.000
 LBM  H37  C36  H36  106.79  3.000
 LBM  H37  C36  C35  108.60  3.000
 LBM  H36  C36  C35  109.87  3.000
 LBM  H37  C36  C32  111.65  3.000
 LBM  H36  C36  C32  109.49  3.000
 LBM  C35  C36  C32  110.37  3.000
 LBM  O6   C37  C41  120.33  3.000
 LBM  C41  C37  C38  121.13  3.000
 LBM  O6   C37  C38  118.49  3.000
 LBM  H38  C38  N5   117.28  3.000
 LBM  H38  C38  C37  119.51  3.000
 LBM  N5   C38  C37  123.20  3.000
 LBM  N6   C39  N5   126.16  3.000
 LBM  N6   C39  C40  107.52  3.000
 LBM  N5   C39  C40  126.32  3.000
 LBM  C5   C4   C3   121.63  3.000
 LBM  C5   C4   C13  123.57  3.000
 LBM  C3   C4   C13  114.73  3.000
 LBM  C42  C40  C41  136.06  3.000
 LBM  C42  C40  C39  106.87  3.000
 LBM  C41  C40  C39  117.07  3.000
 LBM  H39  C41  C40  122.07  3.000
 LBM  H39  C41  C37  121.17  3.000
 LBM  C40  C41  C37  116.76  3.000
 LBM  H40  C42  C43  126.15  3.000
 LBM  H40  C42  C40  127.53  3.000
 LBM  C43  C42  C40  106.32  3.000
 LBM  H41  C43  N6   120.31  3.000
 LBM  H41  C43  C42  129.49  3.000
 LBM  N6   C43  C42  110.20  3.000
 LBM  H44  C44  H43  107.67  3.000
 LBM  H44  C44  H42  107.63  3.000
 LBM  H43  C44  H42  107.80  3.000
 LBM  H44  C44  C1   111.24  3.000
 LBM  H43  C44  C1   111.40  3.000
 LBM  H42  C44  C1   110.92  3.000
 LBM  C7   C5   C6   114.23  3.000
 LBM  C7   C5   C4   122.99  3.000
 LBM  C6   C5   C4   122.77  3.000
 LBM  H46  C6   H45  104.83  3.000
 LBM  H46  C6   C5   108.26  3.000
 LBM  H45  C6   C5   109.27  3.000
 LBM  H46  C6   C1   109.65  3.000
 LBM  H45  C6   C1   109.76  3.000
 LBM  C5   C6   C1   114.61  3.000
 LBM  C8   C7   C5   121.43  3.000
 LBM  C8   C7   C12  118.18  3.000
 LBM  C5   C7   C12  120.35  3.000
 LBM  H47  C8   C9   118.75  3.000
 LBM  H47  C8   C7   119.95  3.000
 LBM  C9   C8   C7   121.30  3.000
 LBM  H48  C9   C8   120.25  3.000
 LBM  H48  C9   C10  120.63  3.000
 LBM  C8   C9   C10  119.12  3.000
 LBM  C18  N1   C16  121.16  3.000
 LBM  C18  N1   C15  120.44  3.000
 LBM  C16  N1   C15  112.52  3.000
 LBM  H49  N2   S    115.10  3.000
 LBM  H49  N2   C24  120.92  3.000
 LBM  S    N2   C24  122.98  3.000
 LBM  H50  N3   C31  117.92  3.000
 LBM  H50  N3   C28  117.10  3.000
 LBM  C31  N3   C28  124.81  3.000
 LBM  O5   N4   O4   122.24  3.000
 LBM  O4   N4   C27  118.80  3.000
 LBM  O5   N4   C27  118.96  3.000
 LBM  C39  N5   C38  115.53  3.000
 LBM  H51  N6   C43  125.45  3.000
 LBM  H51  N6   C39  125.46  3.000
 LBM  C43  N6   C39  109.09  3.000
 LBM  C35  O3   C34  111.91  3.000
 LBM  O2   S    O1   120.23  3.000
 LBM  O2   S    N2   103.50  3.000
 LBM  O1   S    N2   109.20  3.000
 LBM  O2   S    C25  108.67  3.000
 LBM  O1   S    C25  109.38  3.000
 LBM  N2   S    C25  104.67  3.000
 LBM  H4   C13  H3   106.37  3.000
 LBM  H4   C13  C4   107.79  3.000
 LBM  H3   C13  C4   110.98  3.000
 LBM  H4   C13  N    107.02  3.000
 LBM  H3   C13  N    112.33  3.000
 LBM  C4   C13  N    112.00  3.000
 LBM  C37  O6   C20  119.95  3.000
 LBM  N2   C24  C21  113.99  3.000
 LBM  N2   C24  O    120.42  3.000
 LBM  C21  C24  O    125.59  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
 LBM  CONST_01  C8   C7   C12  C11     0.00   0.0  0
 LBM  CONST_02  C8   C9   C10  C11     0.00   0.0  0
 LBM  CONST_03  C9   C10  C11  C12     0.00   0.0  0
 LBM  CONST_04  C9   C8   C7   C12     0.00   0.0  0
 LBM  CONST_05  C22  C23  C18  C19     0.00   0.0  0
 LBM  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 LBM  CONST_07  C23  C18  C19  C20     0.00   0.0  0
 LBM  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 LBM  CONST_09  C28  C29  C30  C25     0.00   0.0  0
 LBM  CONST_10  C28  C27  C26  C25     0.00   0.0  0
 LBM  CONST_11  C29  C30  C25  C26     0.00   0.0  0
 LBM  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 LBM  CONST_13  C7   C12  C11  C10     0.00   0.0  0
 LBM  CONST_14  C7   C8   C9   C10     0.00   0.0  0
 LBM  CONST_15  C21  C22  C23  C18     0.00   0.0  0
 LBM  CONST_16  C21  C20  C19  C18     0.00   0.0  0
 LBM  CONST_17  C30  C25  C26  C27     0.00   0.0  0
 LBM  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 LBM  CONST_19  C39  C40  C41  C37     0.00   0.0  0
 LBM  CONST_20  C42  C40  C41  C37   180.00   0.0  0
 LBM  CONST_21  C39  N5   C38  C37     0.00   0.0  0
 LBM  CONST_22  C40  C41  C37  C38     0.00   0.0  0
 LBM  CONST_23  C40  C39  N5   C38     0.00   0.0  0
 LBM  CONST_24  N6   C39  N5   C38   180.00   0.0  0
 LBM  CONST_25  C43  C42  C40  C39     0.00   0.0  0
 LBM  CONST_26  C42  C43  N6   C39     0.00   0.0  0
 LBM  CONST_27  C43  N6   C39  C40     0.00   0.0  0
 LBM  CONST_28  N6   C43  C42  C40     0.00   0.0  0
 LBM  CONST_29  N5   C38  C37  C41     0.00   0.0  0
 LBM  CONST_30  N5   C39  C40  C41     0.00   0.0  0
 LBM  CONST_31  N6   C39  C40  C41   180.00   0.0  0
 LBM  CONST_32  C43  C42  C40  C41   180.00   0.0  0
 LBM  CONST_33  N5   C39  C40  C42   180.00   0.0  0
 LBM  CONST_34  N6   C39  C40  C42     0.00   0.0  0
 LBM  CONST_35  N5   C39  N6   C43   180.00   0.0  0
 LBM  CONST_36  C5   C7   C12  C11   180.00   0.0  0
 LBM  CONST_37  N1   C18  C19  C20   180.00   0.0  0
 LBM  CONST_38  N1   C18  C23  C22   180.00   0.0  0
 LBM  CONST_39  C9   C8   C7   C5    180.00   0.0  0
 LBM  CONST_40  CL   C10  C11  C12   180.00   0.0  0
 LBM  CONST_41  C24  C21  C20  C19   180.00   0.0  0
 LBM  CONST_42  O6   C20  C21  C22   180.00   0.0  0
 LBM  CONST_43  C24  C21  C22  C23   180.00   0.0  0
 LBM  CONST_44  N4   C27  C26  C25   180.00   0.0  0
 LBM  CONST_45  N3   C28  C27  C26   180.00   0.0  0
 LBM  CONST_46  S    C25  C30  C29   180.00   0.0  0
 LBM  CONST_47  N4   C27  C28  C29   180.00   0.0  0
 LBM  CONST_48  O6   C20  C19  C18   180.00   0.0  0
 LBM  CONST_49  S    C25  C26  C27   180.00   0.0  0
 LBM  CONST_50  N3   C28  C29  C30   180.00   0.0  0
 LBM  CONST_51  O6   C37  C41  C40   180.00   0.0  0
 LBM  CONST_52  CL   C10  C9   C8    180.00   0.0  0
 LBM  CONST_53  O6   C37  C38  N5    180.00   0.0  0
 LBM  CONST_54  H48  C9   C10  C11   180.00   0.0  0
 LBM  CONST_55  H47  C8   C7   C12   180.00   0.0  0
 LBM  CONST_56  H15  C23  C18  C19   180.00   0.0  0
 LBM  CONST_57  H14  C22  C21  C20   180.00   0.0  0
 LBM  CONST_58  H13  C19  C18  C23   180.00   0.0  0
 LBM  CONST_59  H17  C29  C30  C25   180.00   0.0  0
 LBM  CONST_60  H28  C30  C25  C26   180.00   0.0  0
 LBM  CONST_61  H16  C26  C27  C28   180.00   0.0  0
 LBM  CONST_62  H2   C12  C11  C10   180.00   0.0  0
 LBM  CONST_63  H39  C41  C37  C38   180.00   0.0  0
 LBM  CONST_64  H40  C42  C40  C39   180.00   0.0  0
 LBM  CONST_65  H38  C38  N5   C39   180.00   0.0  0
 LBM  CONST_66  H41  C43  N6   C39   180.00   0.0  0
 LBM  CONST_67  H51  N6   C39  C40   180.00   0.0  0
 LBM  CONST_68  H1   C11  C12  C7    180.00   0.0  0
 LBM  CONST_69  O5   N4   C27  C26     0.00   0.0  0
 LBM  CONST_70  O4   N4   C27  C26   180.00   0.0  0
 LBM  CONST_71  O5   N4   C27  C28   180.00   0.0  0
 LBM  CONST_72  O4   N4   C27  C28     0.00   0.0  0
 LBM  CONST_73  C31  N3   C28  C29     0.00   0.0  0
 LBM  CONST_74  C27  C28  N3   C31   180.00   0.0  0
 LBM  CONST_75  H50  N3   C28  C29   180.00   0.0  0
 LBM  CONST_76  S    N2   C24  C21   180.00   0.0  0
 LBM  CONST_77  H49  N2   C24  C21     0.00   0.0  0
 LBM  CONST_78  S    N2   C24  O       0.00   0.0  0
 LBM  Var_01    C6   C5   C7   C12   -72.06  30.0  3
 LBM  Var_02    C16  C17  N    C14    59.62  30.0  1
 LBM  Var_03    C16  N1   C15  C14   -52.00  30.0  1
 LBM  Var_04    C17  N    C14  C15   -59.48  30.0  1
 LBM  Var_05    C17  C16  N1   C15    53.11  30.0  1
 LBM  Var_06    C23  C18  N1   C15     2.17  30.0  2
 LBM  Var_07    N1   C16  C17  N     -56.50  30.0  1
 LBM  Var_08    N1   C15  C14  N      55.26  30.0  1
 LBM  Var_09    C4   C3   C2   C1     45.39  30.0  1
 LBM  Var_10    C5   C6   C1   C2     44.94  30.0  1
 LBM  Var_11    C5   C4   C3   C2    -14.19  30.0  1
 LBM  Var_12    C6   C1   C2   C3    -60.14  30.0  1
 LBM  Var_13    O3   C35  C36  C32    56.36  30.0  1
 LBM  Var_14    O3   C34  C33  C32   -56.00  30.0  1
 LBM  Var_15    C36  C35  O3   C34   -59.85  30.0  1
 LBM  Var_16    C4   C13  N    C14   -67.14  30.0  3
 LBM  Var_17    C41  C37  O6   C20   -90.94  30.0  2
 LBM  Var_18    C3   C4   C13  N     -55.95  30.0  1
 LBM  Var_19    O    C24  C21  C20   -31.20  30.0  2
 LBM  Var_20    N2   S    C25  C26  -108.25  30.0  1
 LBM  Var_21    C32  C31  N3   C28   172.72  30.0  3
 LBM  Var_22    H21  C    C1   C2    -67.48  30.0  3
 LBM  Var_23    H42  C44  C1   C2    -63.09  30.0  3
 LBM  Var_24    C25  S    N2   C24    63.15  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
 LBM  chir_01  C32  C31  C36  C33  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
 LBM  plan-1  C11  0.020
 LBM  plan-1  C12  0.020
 LBM  plan-1  C10  0.020
 LBM  plan-1  C5   0.020
 LBM  plan-1  C7   0.020
 LBM  plan-1  C8   0.020
 LBM  plan-1  C9   0.020
 LBM  plan-1  CL   0.020
 LBM  plan-1  H1   0.020
 LBM  plan-1  H2   0.020
 LBM  plan-1  H47  0.020
 LBM  plan-1  H48  0.020
 LBM  plan-2  C27  0.020
 LBM  plan-2  N4   0.020
 LBM  plan-2  O4   0.020
 LBM  plan-2  O5   0.020
 LBM  plan-3  C25  0.020
 LBM  plan-3  C26  0.020
 LBM  plan-3  C28  0.020
 LBM  plan-3  C29  0.020
 LBM  plan-3  C27  0.020
 LBM  plan-3  C30  0.020
 LBM  plan-3  N3   0.020
 LBM  plan-3  N4   0.020
 LBM  plan-3  S    0.020
 LBM  plan-3  H16  0.020
 LBM  plan-3  H17  0.020
 LBM  plan-3  H28  0.020
 LBM  plan-4  C19  0.020
 LBM  plan-4  C20  0.020
 LBM  plan-4  C22  0.020
 LBM  plan-4  C23  0.020
 LBM  plan-4  C18  0.020
 LBM  plan-4  C21  0.020
 LBM  plan-4  N1   0.020
 LBM  plan-4  H13  0.020
 LBM  plan-4  H14  0.020
 LBM  plan-4  H15  0.020
 LBM  plan-4  O6   0.020
 LBM  plan-4  C24  0.020
 LBM  plan-5  O    0.020
 LBM  plan-5  C21  0.020
 LBM  plan-5  N2   0.020
 LBM  plan-5  S    0.020
 LBM  plan-5  H49  0.020
 LBM  plan-5  C24  0.020
 LBM  plan-6  C28  0.020
 LBM  plan-6  C31  0.020
 LBM  plan-6  N3   0.020
 LBM  plan-6  H50  0.020
 LBM  plan-7  C37  0.020
 LBM  plan-7  C38  0.020
 LBM  plan-7  C39  0.020
 LBM  plan-7  C40  0.020
 LBM  plan-7  C41  0.020
 LBM  plan-7  C42  0.020
 LBM  plan-7  C43  0.020
 LBM  plan-7  N5   0.020
 LBM  plan-7  N6   0.020
 LBM  plan-7  H38  0.020
 LBM  plan-7  H39  0.020
 LBM  plan-7  H40  0.020
 LBM  plan-7  H41  0.020
 LBM  plan-7  H51  0.020
 LBM  plan-7  O6   0.020

