# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 12:12:04 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: (2~{S},3~{R})-2-azanyl-~{N}-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-~{N}-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4
#
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
 9I6  9I6  "(2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide"
  ligand  76  43  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9I6
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
 9I6  C1   C   CR56  0   0.116  -4.0383   -2.4384  -3.5044
 9I6  C2   C   CR56  0  -0.100  -4.6571   -1.3645  -2.8877
 9I6  C3   C   CR16  0  -0.284  -4.1063   -0.7630  -1.7692
 9I6  C4   C   CR16  0  -0.314  -2.9133   -1.2673  -1.2783
 9I6  C5   C   CR6   0   0.092  -2.2703   -2.3514  -1.8931
 9I6  C6   C   CR16  0  -0.373  -2.8451   -2.9404  -3.0229
 9I6  C7   C   CH2   0  -0.275  -4.8609   -2.8710  -4.6801
 9I6  N8   N   NR15  0  -0.667  -5.9623   -1.9369  -4.6314
 9I6  C9   C   CR5   0   0.526  -5.9015   -1.0395  -3.6211
 9I6  O10  O   O     0  -0.469  -6.7030   -0.1548  -3.3735
 9I6  C11  C   CR6   0   0.108  -0.9949   -2.8703  -1.3576
 9I6  C12  C   CR16  0  -0.350  -0.7166   -4.2366  -1.4063
 9I6  C13  C   CR6   0   0.168   0.4903   -4.7508  -0.9497
 9I6  C14  C   CR16  0  -0.317   1.4245   -3.8786  -0.3950
 9I6  C15  C   CR16  0  -0.224   1.1604   -2.5183  -0.3319
 9I6  C16  C   CR16  0  -0.321  -0.0361   -2.0130  -0.8175
 9I6  C17  C   CH2   0  -0.428   0.8101   -6.2159  -1.1098
 9I6  N18  N   NT    0  -0.435   1.6437   -6.4383  -2.2907
 9I6  C19  C   CH2   0  -0.351   3.0663   -6.6229  -2.0426
 9I6  C20  C   CH2   0  -0.417   3.4062   -8.0206  -1.5357
 9I6  C21  C   CH2   0  -0.434   3.0153   -9.1321  -2.4993
 9I6  C22  C   CH2   0  -0.427   3.3103  -10.5122  -1.9270
 9I6  C23  C   CH2   0  -0.342   2.9349  -11.6713  -2.8411
 9I6  C24  C   C     0   0.537   1.0400   -6.4363  -3.4985
 9I6  C25  C   CH1   0  -0.228   1.8606   -6.4758  -4.7931
 9I6  O26  O   O     0  -0.493  -0.1805   -6.3609  -3.6021
 9I6  C27  C   CH1   0   0.084   1.8628   -5.0598  -5.3943
 9I6  C28  C   CH3   0  -0.714   2.2665   -3.9793  -4.3975
 9I6  O29  O   OH1   0  -0.663   2.7531   -5.0927  -6.4882
 9I6  N30  N   NH2   0  -0.792   1.3208   -7.4214  -5.7493
 9I6  N31  N   NR6   0  -0.514   1.5135  -11.6569  -3.2014
 9I6  C32  C   CR6   0   0.609   1.1144  -11.1505  -4.4246
 9I6  C33  C   CR66  0  -0.097  -0.3339  -11.1007  -4.5962
 9I6  C34  C   CR66  0   0.264  -1.1674  -11.5588  -3.5705
 9I6  N35  N   N     0  -0.459  -0.6656  -12.0710  -2.4011
 9I6  C36  C   CR16  0   0.155   0.6099  -12.0875  -2.2779
 9I6  C37  C   CR16  0  -0.229  -0.8785  -10.5860  -5.7714
 9I6  C38  C   CR6   0  -0.029  -2.2438  -10.5198  -5.9271
 9I6  C39  C   CR6   0  -0.057  -3.0865  -10.9756  -4.8995
 9I6  C40  C   CR16  0  -0.292  -2.5557  -11.4908  -3.7384
 9I6  BR1  BR  BR    0   0.021  -4.9478  -10.8863  -5.0904
 9I6  CL1  CL  CL    0  -0.087  -2.8923   -9.8753  -7.3842
 9I6  O43  O   O     0  -0.452   1.9153  -10.7766  -5.2621
 9I6  H1   H   HCR6  0   0.261  -4.5942    0.0722  -1.2830
 9I6  H2   H   HCR6  0   0.259  -2.4799   -0.8239  -0.3910
 9I6  H3   H   HCR6  0   0.257  -2.3495   -3.7629  -3.5252
 9I6  H4   H   HCH2  0   0.270  -5.2032   -3.9046  -4.5813
 9I6  H5   H   HCR6  0   0.250  -1.4567   -4.9208  -1.7994
 9I6  H6   H   HCR6  0   0.254   2.3621   -4.2601  -0.0084
 9I6  H7   H   HCR6  0   0.256   1.8942   -1.8447   0.0912
 9I6  H8   H   HCR6  0   0.254  -0.2133   -0.9452  -0.7889
 9I6  H9   H   HCH2  0   0.271  -0.1019   -6.8084  -1.1759
 9I6  H10  H   HCH2  0   0.275   1.3596   -6.5785  -0.2408
 9I6  H11  H   HCH2  0   0.263   3.6364   -6.4042  -2.9415
 9I6  H12  H   HCH2  0   0.267   3.3867   -5.8805  -1.3093
 9I6  H13  H   HCH2  0   0.237   4.4827   -8.0510  -1.3453
 9I6  H14  H   HCH2  0   0.227   2.9241   -8.1916  -0.5676
 9I6  H15  H   HCH2  0   0.226   1.9466   -9.0494  -2.7168
 9I6  H16  H   HCH2  0   0.226   3.5388   -9.0001  -3.4514
 9I6  H17  H   HCH2  0   0.246   4.3778  -10.6080  -1.7112
 9I6  H18  H   HCH2  0   0.234   2.7955  -10.6259  -0.9673
 9I6  H19  H   HCH2  0   0.283   3.1433  -12.6231  -2.3522
 9I6  H20  H   HCH2  0   0.278   3.5126  -11.6472  -3.7612
 9I6  H21  H   HCH1  0   0.248   2.8992   -6.7560  -4.6170
 9I6  H22  H   HCH1  0   0.195   0.8385   -4.8484  -5.7359
 9I6  H23  H   HCH3  0   0.237   1.5405   -3.8645  -3.5925
 9I6  H24  H   HCH3  0   0.229   3.2412   -4.1887  -3.9531
 9I6  H25  H   HCH3  0   0.241   2.3298   -3.0136  -4.9030
 9I6  H26  H   HOH1  0   0.447   2.7375   -4.2277  -6.9094
 9I6  H27  H   HNH2  0   0.355   1.5366   -8.3673  -5.4618
 9I6  H28  H   HNH2  0   0.338   0.3106   -7.3470  -5.7682
 9I6  H30  H   HCR6  0   0.301   1.0453  -12.4780  -1.3645
 9I6  H31  H   HCR6  0   0.295  -0.2277  -10.2368  -6.5615
 9I6  H32  H   HCR6  0   0.297  -3.1935  -11.8462  -2.9401
 9I6  H29  H   HNR5  0   0.404  -6.7110   -1.9476  -5.3056
 9I6  H33  H   HCH2  0   0.270  -4.3066   -2.7950  -5.6193

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
 9I6  CL1  C38  single    1.720  0.020  1.720
 9I6  BR1  C39  single    1.873  0.020  1.873
 9I6  C38  C37  aromatic  1.376  0.020  1.376
 9I6  C38  C39  aromatic  1.405  0.020  1.405
 9I6  N30  C25  single    1.449  0.020  1.449
 9I6  O29  C27  single    1.411  0.020  1.411
 9I6  C37  C33  aromatic  1.394  0.020  1.394
 9I6  C39  C40  aromatic  1.377  0.020  1.377
 9I6  C27  C25  single    1.538  0.020  1.538
 9I6  C27  C28  single    1.524  0.020  1.524
 9I6  O26  C24  double    1.227  0.020  1.227
 9I6  C25  C24  single    1.533  0.020  1.533
 9I6  C33  C34  aromatic  1.399  0.020  1.399
 9I6  C33  C32  single    1.459  0.020  1.459
 9I6  C40  C34  aromatic  1.400  0.020  1.400
 9I6  C24  N18  single    1.350  0.020  1.350
 9I6  O43  C32  double    1.218  0.020  1.218
 9I6  C34  N35  single    1.372  0.020  1.372
 9I6  C32  N31  single    1.383  0.020  1.383
 9I6  N18  C17  single    1.462  0.020  1.462
 9I6  N18  C19  single    1.456  0.020  1.456
 9I6  C7   N8   single    1.445  0.020  1.445
 9I6  C7   C1   single    1.499  0.020  1.499
 9I6  N35  C36  double    1.282  0.020  1.282
 9I6  N31  C36  single    1.362  0.020  1.362
 9I6  N31  C23  single    1.466  0.020  1.466
 9I6  C17  C13  single    1.508  0.020  1.508
 9I6  N8   C9   single    1.353  0.020  1.353
 9I6  C12  C13  aromatic  1.389  0.020  1.389
 9I6  C12  C11  aromatic  1.395  0.020  1.395
 9I6  C6   C1   aromatic  1.381  0.020  1.381
 9I6  C6   C5   aromatic  1.398  0.020  1.398
 9I6  C1   C2   aromatic  1.384  0.020  1.384
 9I6  C19  C20  single    1.525  0.020  1.525
 9I6  C13  C14  aromatic  1.393  0.020  1.393
 9I6  C21  C20  single    1.522  0.020  1.522
 9I6  C21  C22  single    1.523  0.020  1.523
 9I6  C11  C5   single    1.477  0.020  1.477
 9I6  C11  C16  aromatic  1.395  0.020  1.395
 9I6  C23  C22  single    1.523  0.020  1.523
 9I6  C5   C4   aromatic  1.402  0.020  1.402
 9I6  C9   C2   single    1.481  0.020  1.481
 9I6  C9   O10  double    1.219  0.020  1.219
 9I6  C14  C15  aromatic  1.387  0.020  1.387
 9I6  C2   C3   aromatic  1.384  0.020  1.384
 9I6  C16  C15  aromatic  1.387  0.020  1.387
 9I6  C4   C3   aromatic  1.385  0.020  1.385
 9I6  C3   H1   single    0.930  0.020  1.080
 9I6  C4   H2   single    0.930  0.020  1.080
 9I6  C6   H3   single    0.930  0.020  1.080
 9I6  C7   H4   single    0.970  0.020  1.090
 9I6  C12  H5   single    0.930  0.020  1.080
 9I6  C14  H6   single    0.930  0.020  1.080
 9I6  C15  H7   single    0.930  0.020  1.080
 9I6  C16  H8   single    0.930  0.020  1.080
 9I6  C17  H9   single    0.970  0.020  1.090
 9I6  C17  H10  single    0.970  0.020  1.090
 9I6  C19  H11  single    0.970  0.020  1.090
 9I6  C19  H12  single    0.970  0.020  1.090
 9I6  C20  H13  single    0.970  0.020  1.090
 9I6  C20  H14  single    0.970  0.020  1.090
 9I6  C21  H15  single    0.970  0.020  1.090
 9I6  C21  H16  single    0.970  0.020  1.090
 9I6  C22  H17  single    0.970  0.020  1.090
 9I6  C22  H18  single    0.970  0.020  1.090
 9I6  C23  H19  single    0.970  0.020  1.090
 9I6  C23  H20  single    0.970  0.020  1.090
 9I6  C25  H21  single    0.970  0.020  1.090
 9I6  C27  H22  single    0.970  0.020  1.090
 9I6  C28  H23  single    0.970  0.020  1.090
 9I6  C28  H24  single    0.970  0.020  1.090
 9I6  C28  H25  single    0.970  0.020  1.090
 9I6  O29  H26  single    0.850  0.020  0.980
 9I6  N30  H27  single    0.890  0.020  1.040
 9I6  N30  H28  single    0.890  0.020  1.040
 9I6  C36  H30  single    0.930  0.020  1.080
 9I6  C37  H31  single    0.930  0.020  1.080
 9I6  C40  H32  single    0.930  0.020  1.080
 9I6  N8   H29  single    0.860  0.020  1.020
 9I6  C7   H33  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
 9I6  C7   C1   C6   129.99  3.000
 9I6  C6   C1   C2   120.86  3.000
 9I6  C7   C1   C2   109.15  3.000
 9I6  C9   C2   C3   129.74  3.000
 9I6  C3   C2   C1   121.27  3.000
 9I6  C9   C2   C1   108.98  3.000
 9I6  H1   C3   C4   120.66  3.000
 9I6  H1   C3   C2   121.25  3.000
 9I6  C4   C3   C2   118.09  3.000
 9I6  H2   C4   C5   119.49  3.000
 9I6  H2   C4   C3   119.10  3.000
 9I6  C5   C4   C3   121.40  3.000
 9I6  C11  C5   C6   120.00  3.000
 9I6  C11  C5   C4   120.56  3.000
 9I6  C6   C5   C4   119.44  3.000
 9I6  H3   C6   C5   120.42  3.000
 9I6  H3   C6   C1   120.63  3.000
 9I6  C5   C6   C1   118.94  3.000
 9I6  H33  C7   H4   107.58  3.000
 9I6  H33  C7   N8   111.75  3.000
 9I6  H4   C7   N8   111.69  3.000
 9I6  H33  C7   C1   112.06  3.000
 9I6  H4   C7   C1   111.95  3.000
 9I6  N8   C7   C1   101.85  3.000
 9I6  H29  N8   C9   122.70  3.000
 9I6  H29  N8   C7   122.48  3.000
 9I6  C9   N8   C7   114.82  3.000
 9I6  O10  C9   N8   127.12  3.000
 9I6  O10  C9   C2   127.68  3.000
 9I6  N8   C9   C2   105.20  3.000
 9I6  C16  C11  C12  118.57  3.000
 9I6  C16  C11  C5   121.19  3.000
 9I6  C12  C11  C5   120.23  3.000
 9I6  H5   C12  C13  118.67  3.000
 9I6  H5   C12  C11  119.71  3.000
 9I6  C13  C12  C11  121.62  3.000
 9I6  C17  C13  C14  120.55  3.000
 9I6  C14  C13  C12  118.80  3.000
 9I6  C17  C13  C12  120.59  3.000
 9I6  H6   C14  C15  119.59  3.000
 9I6  H6   C14  C13  120.12  3.000
 9I6  C15  C14  C13  120.29  3.000
 9I6  H7   C15  C16  119.68  3.000
 9I6  H7   C15  C14  119.94  3.000
 9I6  C16  C15  C14  120.38  3.000
 9I6  H8   C16  C15  119.43  3.000
 9I6  H8   C16  C11  120.25  3.000
 9I6  C15  C16  C11  120.32  3.000
 9I6  H10  C17  H9   106.82  3.000
 9I6  H10  C17  N18  107.80  3.000
 9I6  H9   C17  N18  110.21  3.000
 9I6  H10  C17  C13  110.20  3.000
 9I6  H9   C17  C13  110.94  3.000
 9I6  N18  C17  C13  110.75  3.000
 9I6  C24  N18  C19  126.12  3.000
 9I6  C19  N18  C17  116.02  3.000
 9I6  C24  N18  C17  117.85  3.000
 9I6  H12  C19  H11  105.36  3.000
 9I6  H12  C19  C20  109.55  3.000
 9I6  H11  C19  C20  110.02  3.000
 9I6  H12  C19  N18  108.37  3.000
 9I6  H11  C19  N18  110.25  3.000
 9I6  C20  C19  N18  112.99  3.000
 9I6  H14  C20  H13  105.97  3.000
 9I6  H14  C20  C21  109.43  3.000
 9I6  H13  C20  C21  110.05  3.000
 9I6  H14  C20  C19  109.80  3.000
 9I6  H13  C20  C19  107.62  3.000
 9I6  C21  C20  C19  113.68  3.000
 9I6  H16  C21  H15  106.58  3.000
 9I6  H16  C21  C22  110.09  3.000
 9I6  H15  C21  C22  109.42  3.000
 9I6  H16  C21  C20  109.86  3.000
 9I6  H15  C21  C20  108.76  3.000
 9I6  C22  C21  C20  111.97  3.000
 9I6  H18  C22  H17  106.08  3.000
 9I6  H18  C22  C23  109.34  3.000
 9I6  H17  C22  C23  107.01  3.000
 9I6  H18  C22  C21  109.41  3.000
 9I6  H17  C22  C21  110.04  3.000
 9I6  C23  C22  C21  114.61  3.000
 9I6  H20  C23  H19  107.30  3.000
 9I6  H20  C23  N31  107.88  3.000
 9I6  H19  C23  N31  107.70  3.000
 9I6  H20  C23  C22  111.12  3.000
 9I6  H19  C23  C22  110.38  3.000
 9I6  N31  C23  C22  112.27  3.000
 9I6  O26  C24  C25  117.55  3.000
 9I6  C25  C24  N18  121.06  3.000
 9I6  O26  C24  N18  121.35  3.000
 9I6  H21  C25  N30  107.09  3.000
 9I6  H21  C25  C27  107.36  3.000
 9I6  N30  C25  C27  110.08  3.000
 9I6  H21  C25  C24  112.34  3.000
 9I6  C27  C25  C24  107.88  3.000
 9I6  N30  C25  C24  112.00  3.000
 9I6  H22  C27  O29  110.56  3.000
 9I6  H22  C27  C28  108.26  3.000
 9I6  O29  C27  C28  110.88  3.000
 9I6  H22  C27  C25  107.27  3.000
 9I6  C28  C27  C25  113.41  3.000
 9I6  O29  C27  C25  106.41  3.000
 9I6  H25  C28  H24  107.84  3.000
 9I6  H25  C28  H23  106.70  3.000
 9I6  H24  C28  H23  108.31  3.000
 9I6  H25  C28  C27  109.85  3.000
 9I6  H24  C28  C27  111.51  3.000
 9I6  H23  C28  C27  112.41  3.000
 9I6  H26  O29  C27  107.95  3.000
 9I6  H28  N30  H27  106.65  3.000
 9I6  H28  N30  C25  109.63  3.000
 9I6  H27  N30  C25  110.06  3.000
 9I6  C36  N31  C32  121.62  3.000
 9I6  C36  N31  C23  118.25  3.000
 9I6  C32  N31  C23  120.04  3.000
 9I6  O43  C32  C33  124.15  3.000
 9I6  O43  C32  N31  122.08  3.000
 9I6  C33  C32  N31  113.76  3.000
 9I6  C37  C33  C34  120.42  3.000
 9I6  C34  C33  C32  119.61  3.000
 9I6  C37  C33  C32  119.97  3.000
 9I6  C40  C34  N35  118.88  3.000
 9I6  N35  C34  C33  121.97  3.000
 9I6  C40  C34  C33  119.15  3.000
 9I6  C36  N35  C34  116.80  3.000
 9I6  H30  C36  N35  119.02  3.000
 9I6  H30  C36  N31  114.75  3.000
 9I6  N35  C36  N31  126.23  3.000
 9I6  H31  C37  C38  119.93  3.000
 9I6  H31  C37  C33  120.00  3.000
 9I6  C38  C37  C33  120.07  3.000
 9I6  CL1  C38  C39  121.00  3.000
 9I6  C39  C38  C37  119.79  3.000
 9I6  CL1  C38  C37  119.21  3.000
 9I6  BR1  C39  C40  119.13  3.000
 9I6  C40  C39  C38  120.47  3.000
 9I6  BR1  C39  C38  120.40  3.000
 9I6  H32  C40  C39  121.20  3.000
 9I6  H32  C40  C34  118.70  3.000
 9I6  C39  C40  C34  120.11  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
 9I6  CONST_01  C11  C5   C6   C1    180.00   0.0  0
 9I6  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 9I6  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 9I6  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 9I6  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 9I6  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 9I6  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 9I6  CONST_08  C11  C5   C4   C3    180.00   0.0  0
 9I6  CONST_11  C13  C12  C11  C5    180.00   0.0  0
 9I6  CONST_12  C15  C16  C11  C5    180.00   0.0  0
 9I6  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 9I6  CONST_16  C14  C15  C16  C11     0.00   0.0  0
 9I6  CONST_17  C15  C14  C13  C12     0.00   0.0  0
 9I6  CONST_18  C15  C16  C11  C12     0.00   0.0  0
 9I6  CONST_19  C16  C11  C12  C13     0.00   0.0  0
 9I6  CONST_20  C16  C15  C14  C13     0.00   0.0  0
 9I6  CONST_21  C39  C38  C37  C33     0.00   0.0  0
 9I6  CONST_22  C39  C40  C34  C33     0.00   0.0  0
 9I6  CONST_23  C38  C37  C33  C34     0.00   0.0  0
 9I6  CONST_24  C38  C39  C40  C34     0.00   0.0  0
 9I6  CONST_25  C40  C39  C38  C37     0.00   0.0  0
 9I6  CONST_26  C40  C34  C33  C37     0.00   0.0  0
 9I6  CONST_27  C7   N8   C9   C2      0.00   0.0  0
 9I6  CONST_28  C34  N35  C36  N31     0.00   0.0  0
 9I6  CONST_29  N35  C36  N31  C32     0.00   0.0  0
 9I6  CONST_30  C36  N31  C32  C33     0.00   0.0  0
 9I6  CONST_31  C17  C13  C12  C11   180.00   0.0  0
 9I6  CONST_32  C17  C13  C14  C15   180.00   0.0  0
 9I6  CONST_33  CL1  C38  C37  C33   180.00   0.0  0
 9I6  CONST_34  BR1  C39  C40  C34   180.00   0.0  0
 9I6  CONST_35  BR1  C39  C38  C37   180.00   0.0  0
 9I6  CONST_36  CL1  C38  C39  C40   180.00   0.0  0
 9I6  CONST_37  O10  C9   N8   C7    180.00   0.0  0
 9I6  CONST_38  C33  C32  N31  C23   180.00   0.0  0
 9I6  CONST_39  N35  C36  N31  C23   180.00   0.0  0
 9I6  CONST_40  O43  C32  N31  C36   180.00   0.0  0
 9I6  CONST_41  H1   C3   C2   C1    180.00   0.0  0
 9I6  CONST_42  H3   C6   C1   C2    180.00   0.0  0
 9I6  CONST_43  H2   C4   C3   C2    180.00   0.0  0
 9I6  CONST_44  H3   C6   C5   C4    180.00   0.0  0
 9I6  CONST_45  H5   C12  C11  C5      0.00   0.0  0
 9I6  CONST_46  H8   C16  C11  C5      0.00   0.0  0
 9I6  CONST_47  H1   C3   C4   C5    180.00   0.0  0
 9I6  CONST_48  H2   C4   C5   C6    180.00   0.0  0
 9I6  CONST_49  H3   C6   C1   C7      0.00   0.0  0
 9I6  CONST_50  H1   C3   C2   C9      0.00   0.0  0
 9I6  CONST_51  H3   C6   C5   C11     0.00   0.0  0
 9I6  CONST_52  H2   C4   C5   C11     0.00   0.0  0
 9I6  CONST_53  H7   C15  C16  C11   180.00   0.0  0
 9I6  CONST_54  H6   C14  C13  C12   180.00   0.0  0
 9I6  CONST_55  H8   C16  C11  C12   180.00   0.0  0
 9I6  CONST_56  H7   C15  C14  C13   180.00   0.0  0
 9I6  CONST_57  H5   C12  C13  C14   180.00   0.0  0
 9I6  CONST_58  H8   C16  C15  C14   180.00   0.0  0
 9I6  CONST_59  H5   C12  C11  C16   180.00   0.0  0
 9I6  CONST_60  H6   C14  C15  C16   180.00   0.0  0
 9I6  CONST_61  H31  C37  C33  C32     0.00   0.0  0
 9I6  CONST_62  H32  C40  C34  C33   180.00   0.0  0
 9I6  CONST_63  H31  C37  C33  C34   180.00   0.0  0
 9I6  CONST_64  H32  C40  C34  N35     0.00   0.0  0
 9I6  CONST_65  H32  C40  C39  C38   180.00   0.0  0
 9I6  CONST_66  H31  C37  C38  C39   180.00   0.0  0
 9I6  CONST_67  H29  N8   C9   C2    180.00   0.0  0
 9I6  CONST_68  H30  C36  N31  C32   180.00   0.0  0
 9I6  CONST_69  H30  C36  N35  C34   180.00   0.0  0
 9I6  CONST_70  O43  C32  N31  C23     0.00   0.0  0
 9I6  CONST_71  H29  N8   C9   O10     0.00   0.0  0
 9I6  CONST_72  H30  C36  N31  C23     0.00   0.0  0
 9I6  CONST_73  O26  C24  N18  C17     0.00   0.0  0
 9I6  CONST_74  C25  C24  N18  C17   180.00   0.0  0
 9I6  CONST_75  O26  C24  N18  C19   180.00   0.0  0
 9I6  CONST_76  C25  C24  N18  C19     0.00   0.0  0
 9I6  Var_01    H4   C7   C1   C2   -119.44  30.0  1
 9I6  Var_02    H33  C7   C1   C2    119.58  30.0  1
 9I6  Var_03    H4   C7   C1   C6     60.95  30.0  1
 9I6  Var_04    H33  C7   C1   C6    -60.03  30.0  1
 9I6  Var_05    H4   C7   N8   C9    119.77  30.0  1
 9I6  Var_06    H33  C7   N8   C9   -119.66  30.0  1
 9I6  Var_07    N18  C17  C13  C12    97.55  30.0  2
 9I6  Var_08    N18  C17  C13  C14   -79.58  30.0  2
 9I6  Var_09    C32  N31  C23  C22    99.60  30.0  2
 9I6  Var_10    C36  N31  C23  C22   -77.09  30.0  2
 9I6  Var_11    H9   C17  C13  C12   -25.17  30.0  2
 9I6  Var_12    H10  C17  C13  C12  -143.25  30.0  2
 9I6  Var_13    H9   C17  C13  C14   157.70  30.0  2
 9I6  Var_14    H10  C17  C13  C14    39.61  30.0  2
 9I6  Var_15    H19  C23  N31  C32  -138.69  30.0  3
 9I6  Var_16    H20  C23  N31  C32   -23.16  30.0  3
 9I6  Var_17    H19  C23  N31  C36    44.63  30.0  3
 9I6  Var_18    H20  C23  N31  C36   160.15  30.0  3
 9I6  Var_19    C24  N18  C17  C13   -78.36  30.0  3
 9I6  Var_20    C19  N18  C17  C13   100.75  30.0  3
 9I6  Var_21    N31  C23  C22  C21   -57.93  30.0  1
 9I6  Var_22    H17  C22  C23  N31   179.78  30.0  3
 9I6  Var_23    H18  C22  C23  N31    65.31  30.0  3
 9I6  Var_24    C20  C19  N18  C17    77.91  30.0  3
 9I6  Var_25    C21  C20  C19  N18    59.87  30.0  3
 9I6  Var_26    C22  C21  C20  C19  -177.25  30.0  1
 9I6  Var_27    C24  N18  C19  C20  -103.06  30.0  2
 9I6  Var_28    C23  C22  C21  C20   179.71  30.0  3
 9I6  Var_29    H11  C19  N18  C17  -158.52  30.0  3
 9I6  Var_30    H12  C19  N18  C17   -43.68  30.0  3
 9I6  Var_31    H13  C20  C19  N18  -177.99  30.0  3
 9I6  Var_32    H14  C20  C19  N18   -63.08  30.0  3
 9I6  Var_33    H9   C17  N18  C19  -136.11  30.0  3
 9I6  Var_34    H10  C17  N18  C19   -19.88  30.0  3
 9I6  Var_35    H15  C21  C20  C19   -56.21  30.0  1
 9I6  Var_36    H16  C21  C20  C19    60.09  30.0  1
 9I6  Var_37    H17  C22  C21  C20   -59.67  30.0  3
 9I6  Var_38    H18  C22  C21  C20    56.51  30.0  3
 9I6  Var_39    H11  C19  C20  C21   -63.82  30.0  2
 9I6  Var_40    H12  C19  C20  C21  -179.21  30.0  2
 9I6  Var_41    H19  C23  C22  C21  -178.10  30.0  1
 9I6  Var_42    H20  C23  C22  C21    62.99  30.0  1
 9I6  Var_43    H13  C20  C21  C22    61.96  30.0  3
 9I6  Var_44    H14  C20  C21  C22   -54.09  30.0  3
 9I6  Var_45    H15  C21  C22  C23    59.04  30.0  1
 9I6  Var_46    H16  C21  C22  C23   -57.77  30.0  1
 9I6  Var_47    H9   C17  N18  C24    44.78  30.0  3
 9I6  Var_48    H10  C17  N18  C24   161.01  30.0  3
 9I6  Var_49    H11  C19  N18  C24    20.51  30.0  3
 9I6  Var_50    H12  C19  N18  C24   135.35  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
 9I6  chir_01  C25  N30  C27  C24  negativ
 9I6  chir_02  C27  O29  C25  C28  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
 9I6  plan-1  C5   0.020
 9I6  plan-1  C11  0.020
 9I6  plan-1  C12  0.020
 9I6  plan-1  C13  0.020
 9I6  plan-1  C14  0.020
 9I6  plan-1  C15  0.020
 9I6  plan-1  C16  0.020
 9I6  plan-1  C17  0.020
 9I6  plan-1  H5   0.020
 9I6  plan-1  H6   0.020
 9I6  plan-1  H7   0.020
 9I6  plan-1  H8   0.020
 9I6  plan-2  C17  0.020
 9I6  plan-2  N18  0.020
 9I6  plan-2  C19  0.020
 9I6  plan-2  C24  0.020
 9I6  plan-2  C25  0.020
 9I6  plan-2  O26  0.020
 9I6  plan-3  C23  0.020
 9I6  plan-3  N31  0.020
 9I6  plan-3  C32  0.020
 9I6  plan-3  C33  0.020
 9I6  plan-3  C34  0.020
 9I6  plan-3  N35  0.020
 9I6  plan-3  C36  0.020
 9I6  plan-3  C37  0.020
 9I6  plan-3  C38  0.020
 9I6  plan-3  C39  0.020
 9I6  plan-3  C40  0.020
 9I6  plan-3  BR1  0.020
 9I6  plan-3  CL1  0.020
 9I6  plan-3  O43  0.020
 9I6  plan-3  H30  0.020
 9I6  plan-3  H31  0.020
 9I6  plan-3  H32  0.020
 9I6  plan-4  C1   0.020
 9I6  plan-4  C2   0.020
 9I6  plan-4  C3   0.020
 9I6  plan-4  C4   0.020
 9I6  plan-4  C5   0.020
 9I6  plan-4  C6   0.020
 9I6  plan-4  C7   0.020
 9I6  plan-4  N8   0.020
 9I6  plan-4  C9   0.020
 9I6  plan-4  O10  0.020
 9I6  plan-4  C11  0.020
 9I6  plan-4  H1   0.020
 9I6  plan-4  H2   0.020
 9I6  plan-4  H3   0.020
 9I6  plan-4  H29  0.020

