# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 17:19:26 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@H]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56
#
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
 7IZ  7IZ  "7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine"
  ligand  64  36  .  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_7IZ
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
 7IZ  C1   C   CR16  0  -0.243  -16.8456   -4.3535  -26.2361
 7IZ  C2   C   CR16  0  -0.314  -15.8282   -3.9462  -25.4251
 7IZ  C3   C   CR66  0   0.092  -16.0850   -3.4966  -24.1099
 7IZ  C4   C   CR66  0   0.271  -17.4237   -3.4628  -23.6127
 7IZ  C5   C   CR6   0   0.073  -18.4607   -3.9285  -24.4718
 7IZ  C6   C   CR16  0  -0.280  -18.1614   -4.3468  -25.7451
 7IZ  C12  C   CR66  0  -0.128  -22.5640   -4.1643  -23.4816
 7IZ  C13  C   CR66  0   0.172  -21.7422   -5.2653  -23.1446
 7IZ  C15  C   CR6   0   0.584  -23.5039   -6.4626  -22.4752
 7IZ  C17  C   CR6   0   0.568  -23.9492   -4.3033  -23.0911
 7IZ  C25  C   CR15  0  -0.075  -25.6719   -9.2875  -21.7550
 7IZ  C27  C   CH2   0  -0.274  -25.2772  -11.4452  -22.4712
 7IZ  C29  C   CH2   0  -0.468  -24.9712   -9.9925  -20.5787
 7IZ  C10  C   CR6   0  -0.220  -17.5885   -2.9516  -22.2949
 7IZ  C18  C   CR16  0  -0.102  -21.9897   -3.1180  -24.2246
 7IZ  C20  C   CR6   0  -0.089  -19.8957   -4.0220  -24.0948
 7IZ  C21  C   CR6   0   0.467  -20.3735   -5.1179  -23.4364
 7IZ  C24  C   CH2   0  -0.194  -25.3703   -7.8118  -21.8968
 7IZ  C28  C   CH2   0  -0.453  -24.5529  -11.3656  -21.1342
 7IZ  C32  C   CH2   0  -0.316  -26.2616   -3.6437  -22.9002
 7IZ  C33  C   CH2   0  -0.306  -27.1446   -2.5445  -23.4561
 7IZ  C35  C   CH2   0  -0.320  -25.5450   -1.1477  -22.2913
 7IZ  C37  C   CH2   0  -0.344  -24.5297   -1.8947  -23.1462
 7IZ  C7   C   CR16  0  -0.296  -15.0038   -3.0766  -23.3031
 7IZ  C8   C   CR16  0  -0.272  -15.2160   -2.6209  -22.0350
 7IZ  C9   C   CR16  0  -0.210  -16.5250   -2.5513  -21.5313
 7IZ  F23  F   F     0  -0.289  -19.5315   -6.0839  -23.0587
 7IZ  N14  N   N     0  -0.505  -22.1981   -6.4124  -22.6165
 7IZ  N16  N   N     0  -0.541  -24.3768   -5.4810  -22.6576
 7IZ  N19  N   N     0  -0.390  -20.7182   -3.0510  -24.5307
 7IZ  N26  N   NR5   0  -0.420  -25.2976  -10.0685  -22.9243
 7IZ  N31  N   NT    0  -0.469  -24.8532   -3.3206  -23.1351
 7IZ  N34  N   NH1   0  -0.593  -26.9157   -1.2857  -22.7570
 7IZ  CL1  CL  CL    0  -0.128  -19.1579   -2.7582  -21.5788
 7IZ  H1   H   HCR6  0   0.266  -16.6491   -4.6920  -27.2445
 7IZ  H2   H   HCR6  0   0.265  -14.8039   -3.9554  -25.7766
 7IZ  H3   H   HCR6  0   0.266  -18.9636   -4.6927  -26.3850
 7IZ  H4   H   HCR5  0   0.213  -26.7645   -9.3391  -21.5924
 7IZ  H5   H   HCH2  0   0.187  -26.2979  -11.8429  -22.3323
 7IZ  H6   H   HCH2  0   0.231  -24.7766  -12.0890  -23.1981
 7IZ  H7   H   HCH2  0   0.240  -24.1079   -9.4326  -20.2197
 7IZ  H8   H   HCH2  0   0.236  -25.6600  -10.0856  -19.7396
 7IZ  H9   H   HCH3  0   0.235  -26.0908   -8.8292  -24.4214
 7IZ  H10  H   HCH3  0   0.235  -25.8085  -10.4939  -24.8986
 7IZ  H11  H   HCH3  0   0.191  -27.2017  -10.0968  -23.8781
 7IZ  H12  H   HCR6  0   0.283  -22.6004   -2.3211  -24.6257
 7IZ  H13  H   HCH2  0   0.243  -25.9224   -7.3877  -22.7374
 7IZ  H14  H   HCH2  0   0.238  -25.6953   -7.2814  -20.9975
 7IZ  H15  H   HCH2  0   0.233  -24.8185  -12.1901  -20.4736
 7IZ  H16  H   HCH2  0   0.231  -23.4740  -11.4053  -21.2885
 7IZ  H17  H   HCH2  0   0.251  -26.4518   -3.7885  -21.8322
 7IZ  H18  H   HCH2  0   0.273  -26.4999   -4.5819  -23.3969
 7IZ  H19  H   HCH2  0   0.243  -28.1845   -2.8584  -23.3380
 7IZ  H20  H   HCH2  0   0.219  -26.9617   -2.4700  -24.5358
 7IZ  H21  H   HCH2  0   0.230  -25.4551   -1.5048  -21.2604
 7IZ  H22  H   HCH2  0   0.261  -25.2726   -0.0923  -22.2761
 7IZ  H23  H   HCH2  0   0.276  -23.5366   -1.7390  -22.7252
 7IZ  H24  H   HCH2  0   0.258  -24.5350   -1.4964  -24.1646
 7IZ  H25  H   HCR6  0   0.264  -14.0028   -3.1219  -23.7132
 7IZ  H26  H   HCR6  0   0.269  -14.3906   -2.3004  -21.4140
 7IZ  H27  H   HCR6  0   0.284  -16.6950   -2.1683  -20.5342
 7IZ  H29  H   HNH1  0   0.355  -27.1439   -0.5176  -23.3717
 7IZ  O22  O   O2    0  -0.440  -23.9673   -7.6383  -22.0852
 7IZ  C30  C   CH3   0  -0.527  -26.1432   -9.8620  -24.0749

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
 7IZ  C1   C6   aromatic  1.404  0.020  1.404
 7IZ  C1   C2   aromatic  1.363  0.020  1.363
 7IZ  C6   C5   aromatic  1.373  0.020  1.373
 7IZ  C2   C3   aromatic  1.413  0.020  1.413
 7IZ  C5   C20  single    1.487  0.020  1.487
 7IZ  C5   C4   aromatic  1.425  0.020  1.425
 7IZ  N19  C18  aromatic  1.310  0.020  1.310
 7IZ  N19  C20  aromatic  1.345  0.020  1.345
 7IZ  C18  C12  aromatic  1.406  0.020  1.406
 7IZ  C20  C21  aromatic  1.365  0.020  1.365
 7IZ  C3   C4   aromatic  1.428  0.020  1.428
 7IZ  C3   C7   aromatic  1.413  0.020  1.413
 7IZ  C30  N26  single    1.443  0.020  1.443
 7IZ  C4   C10  aromatic  1.423  0.020  1.423
 7IZ  C21  F23  single    1.336  0.020  1.336
 7IZ  C21  C13  aromatic  1.407  0.020  1.407
 7IZ  C12  C13  aromatic  1.415  0.020  1.415
 7IZ  C12  C17  aromatic  1.446  0.020  1.446
 7IZ  C33  N34  single    1.458  0.020  1.458
 7IZ  C33  C32  single    1.516  0.020  1.516
 7IZ  C37  N31  single    1.462  0.020  1.462
 7IZ  C37  C35  single    1.523  0.020  1.523
 7IZ  N31  C17  single    1.336  0.020  1.336
 7IZ  N31  C32  single    1.464  0.020  1.464
 7IZ  C7   C8   aromatic  1.364  0.020  1.364
 7IZ  C13  N14  aromatic  1.343  0.020  1.343
 7IZ  N26  C27  single    1.450  0.020  1.450
 7IZ  N26  C25  single    1.455  0.020  1.455
 7IZ  C17  N16  aromatic  1.326  0.020  1.326
 7IZ  N34  C35  single    1.454  0.020  1.454
 7IZ  C27  C28  single    1.523  0.020  1.523
 7IZ  N14  C15  aromatic  1.314  0.020  1.314
 7IZ  N16  C15  aromatic  1.326  0.020  1.326
 7IZ  C15  O22  single    1.323  0.020  1.323
 7IZ  C10  CL1  single    1.736  0.020  1.736
 7IZ  C10  C9   aromatic  1.369  0.020  1.369
 7IZ  C8   C9   aromatic  1.404  0.020  1.404
 7IZ  C25  C24  single    1.513  0.020  1.513
 7IZ  C25  C29  single    1.540  0.020  1.540
 7IZ  C24  O22  single    1.426  0.020  1.426
 7IZ  C28  C29  single    1.539  0.020  1.539
 7IZ  C1   H1   single    0.930  0.020  1.080
 7IZ  C2   H2   single    0.930  0.020  1.080
 7IZ  C6   H3   single    0.930  0.020  1.080
 7IZ  C25  H4   single    0.970  0.020  1.090
 7IZ  C27  H5   single    0.970  0.020  1.090
 7IZ  C27  H6   single    0.970  0.020  1.090
 7IZ  C29  H7   single    0.970  0.020  1.090
 7IZ  C29  H8   single    0.970  0.020  1.090
 7IZ  C30  H9   single    0.970  0.020  1.090
 7IZ  C30  H10  single    0.970  0.020  1.090
 7IZ  C30  H11  single    0.970  0.020  1.090
 7IZ  C18  H12  single    0.930  0.020  1.080
 7IZ  C24  H13  single    0.970  0.020  1.090
 7IZ  C24  H14  single    0.970  0.020  1.090
 7IZ  C28  H15  single    0.970  0.020  1.090
 7IZ  C28  H16  single    0.970  0.020  1.090
 7IZ  C32  H17  single    0.970  0.020  1.090
 7IZ  C32  H18  single    0.970  0.020  1.090
 7IZ  C33  H19  single    0.970  0.020  1.090
 7IZ  C33  H20  single    0.970  0.020  1.090
 7IZ  C35  H21  single    0.970  0.020  1.090
 7IZ  C35  H22  single    0.970  0.020  1.090
 7IZ  C37  H23  single    0.970  0.020  1.090
 7IZ  C37  H24  single    0.970  0.020  1.090
 7IZ  C7   H25  single    0.930  0.020  1.080
 7IZ  C8   H26  single    0.930  0.020  1.080
 7IZ  C9   H27  single    0.930  0.020  1.080
 7IZ  N34  H29  single    0.890  0.020  1.040

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
 7IZ  H1   C1   C6   119.84  3.000
 7IZ  H1   C1   C2   120.83  3.000
 7IZ  C6   C1   C2   119.32  3.000
 7IZ  H2   C2   C3   118.46  3.000
 7IZ  H2   C2   C1   120.68  3.000
 7IZ  C3   C2   C1   120.86  3.000
 7IZ  C7   C3   C4   120.75  3.000
 7IZ  C7   C3   C2   119.13  3.000
 7IZ  C4   C3   C2   120.11  3.000
 7IZ  C10  C4   C5   126.26  3.000
 7IZ  C10  C4   C3   116.06  3.000
 7IZ  C5   C4   C3   117.67  3.000
 7IZ  C20  C5   C6   115.24  3.000
 7IZ  C20  C5   C4   124.76  3.000
 7IZ  C6   C5   C4   120.00  3.000
 7IZ  H3   C6   C5   118.93  3.000
 7IZ  H3   C6   C1   119.07  3.000
 7IZ  C5   C6   C1   122.00  3.000
 7IZ  C18  C12  C17  127.28  3.000
 7IZ  C17  C12  C13  114.67  3.000
 7IZ  C18  C12  C13  117.89  3.000
 7IZ  N14  C13  C21  120.09  3.000
 7IZ  N14  C13  C12  124.15  3.000
 7IZ  C21  C13  C12  115.73  3.000
 7IZ  O22  C15  N16  117.90  3.000
 7IZ  O22  C15  N14  114.44  3.000
 7IZ  N16  C15  N14  127.66  3.000
 7IZ  N31  C17  N16  116.48  3.000
 7IZ  N16  C17  C12  118.86  3.000
 7IZ  N31  C17  C12  124.65  3.000
 7IZ  H4   C25  N26  110.32  3.000
 7IZ  H4   C25  C24  104.85  3.000
 7IZ  N26  C25  C24  113.39  3.000
 7IZ  H4   C25  C29  108.41  3.000
 7IZ  C24  C25  C29  115.30  3.000
 7IZ  N26  C25  C29  104.54  3.000
 7IZ  H6   C27  H5   107.16  3.000
 7IZ  H6   C27  N26  110.98  3.000
 7IZ  H5   C27  N26  111.61  3.000
 7IZ  H6   C27  C28  113.40  3.000
 7IZ  H5   C27  C28  110.37  3.000
 7IZ  N26  C27  C28  103.39  3.000
 7IZ  H8   C29  H7   106.92  3.000
 7IZ  H8   C29  C28  111.93  3.000
 7IZ  H7   C29  C28  111.22  3.000
 7IZ  H8   C29  C25  109.86  3.000
 7IZ  H7   C29  C25  112.14  3.000
 7IZ  C28  C29  C25  104.86  3.000
 7IZ  CL1  C10  C9   116.08  3.000
 7IZ  C9   C10  C4   122.11  3.000
 7IZ  CL1  C10  C4   121.79  3.000
 7IZ  H12  C18  N19  115.09  3.000
 7IZ  H12  C18  C12  120.92  3.000
 7IZ  N19  C18  C12  123.94  3.000
 7IZ  N19  C20  C21  121.46  3.000
 7IZ  C21  C20  C5   120.72  3.000
 7IZ  N19  C20  C5   117.56  3.000
 7IZ  F23  C21  C20  119.76  3.000
 7IZ  F23  C21  C13  118.60  3.000
 7IZ  C20  C21  C13  121.64  3.000
 7IZ  H14  C24  H13  107.14  3.000
 7IZ  H14  C24  O22  110.00  3.000
 7IZ  H13  C24  O22  110.40  3.000
 7IZ  H14  C24  C25  109.68  3.000
 7IZ  H13  C24  C25  110.50  3.000
 7IZ  O22  C24  C25  109.10  3.000
 7IZ  H16  C28  H15  107.42  3.000
 7IZ  H16  C28  C29  110.63  3.000
 7IZ  H15  C28  C29  112.96  3.000
 7IZ  H16  C28  C27  110.15  3.000
 7IZ  H15  C28  C27  112.15  3.000
 7IZ  C29  C28  C27  103.55  3.000
 7IZ  H18  C32  H17  107.06  3.000
 7IZ  H18  C32  N31  109.13  3.000
 7IZ  H17  C32  N31  110.67  3.000
 7IZ  H18  C32  C33  109.29  3.000
 7IZ  H17  C32  C33  110.65  3.000
 7IZ  N31  C32  C33  109.97  3.000
 7IZ  H20  C33  H19  106.53  3.000
 7IZ  H20  C33  N34  112.76  3.000
 7IZ  H19  C33  N34  110.22  3.000
 7IZ  H20  C33  C32  108.24  3.000
 7IZ  H19  C33  C32  107.85  3.000
 7IZ  N34  C33  C32  111.03  3.000
 7IZ  H22  C35  H21  106.39  3.000
 7IZ  H22  C35  N34  109.38  3.000
 7IZ  H21  C35  N34  110.37  3.000
 7IZ  H22  C35  C37  108.43  3.000
 7IZ  H21  C35  C37  108.29  3.000
 7IZ  N34  C35  C37  113.70  3.000
 7IZ  H24  C37  H23  108.19  3.000
 7IZ  H24  C37  N31  111.17  3.000
 7IZ  H23  C37  N31  109.76  3.000
 7IZ  H24  C37  C35  109.93  3.000
 7IZ  H23  C37  C35  108.69  3.000
 7IZ  N31  C37  C35  109.06  3.000
 7IZ  H25  C7   C8   120.66  3.000
 7IZ  H25  C7   C3   118.60  3.000
 7IZ  C8   C7   C3   120.74  3.000
 7IZ  H26  C8   C9   119.39  3.000
 7IZ  H26  C8   C7   120.94  3.000
 7IZ  C9   C8   C7   119.67  3.000
 7IZ  H27  C9   C8   119.65  3.000
 7IZ  H27  C9   C10  119.71  3.000
 7IZ  C8   C9   C10  120.63  3.000
 7IZ  C15  N14  C13  114.34  3.000
 7IZ  C17  N16  C15  119.35  3.000
 7IZ  C20  N19  C18  118.75  3.000
 7IZ  C30  N26  C27  113.17  3.000
 7IZ  C27  N26  C25  105.20  3.000
 7IZ  C30  N26  C25  114.41  3.000
 7IZ  C37  N31  C32  115.42  3.000
 7IZ  C32  N31  C17  118.90  3.000
 7IZ  C37  N31  C17  124.60  3.000
 7IZ  H29  N34  C35  109.62  3.000
 7IZ  H29  N34  C33  109.23  3.000
 7IZ  C35  N34  C33  112.55  3.000
 7IZ  C24  O22  C15  119.46  3.000
 7IZ  H11  C30  H10  107.83  3.000
 7IZ  H11  C30  H9   107.74  3.000
 7IZ  H10  C30  H9   107.09  3.000
 7IZ  H11  C30  N26  112.96  3.000
 7IZ  H10  C30  N26  109.85  3.000
 7IZ  H9   C30  N26  111.15  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
 7IZ  CONST_01  C20  C5   C6   C1    180.00   0.0  0
 7IZ  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 7IZ  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 7IZ  CONST_04  C7   C3   C2   C1    180.00   0.0  0
 7IZ  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 7IZ  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 7IZ  CONST_07  C10  C4   C3   C2    180.00   0.0  0
 7IZ  CONST_08  C8   C7   C3   C2    180.00   0.0  0
 7IZ  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 7IZ  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 7IZ  CONST_11  C20  C5   C4   C3    180.00   0.0  0
 7IZ  CONST_12  C9   C10  C4   C3      0.00   0.0  0
 7IZ  CONST_13  C9   C8   C7   C3      0.00   0.0  0
 7IZ  CONST_16  C8   C7   C3   C4      0.00   0.0  0
 7IZ  CONST_17  C8   C9   C10  C4      0.00   0.0  0
 7IZ  CONST_18  C18  N19  C20  C5    180.00   0.0  0
 7IZ  CONST_19  C13  C21  C20  C5    180.00   0.0  0
 7IZ  CONST_20  C7   C3   C4   C5    180.00   0.0  0
 7IZ  CONST_21  C9   C10  C4   C5    180.00   0.0  0
 7IZ  CONST_24  C10  C4   C5   C6    180.00   0.0  0
 7IZ  CONST_25  C20  N19  C18  C12     0.00   0.0  0
 7IZ  CONST_26  C20  C21  C13  C12     0.00   0.0  0
 7IZ  CONST_27  C15  N14  C13  C12     0.00   0.0  0
 7IZ  CONST_28  C15  N16  C17  C12     0.00   0.0  0
 7IZ  CONST_29  N19  C20  C21  C13     0.00   0.0  0
 7IZ  CONST_30  N19  C18  C12  C13     0.00   0.0  0
 7IZ  CONST_31  N16  C17  C12  C13     0.00   0.0  0
 7IZ  CONST_32  N16  C15  N14  C13     0.00   0.0  0
 7IZ  CONST_33  C21  C13  N14  C15   180.00   0.0  0
 7IZ  CONST_34  N19  C18  C12  C17   180.00   0.0  0
 7IZ  CONST_35  C21  C13  C12  C17   180.00   0.0  0
 7IZ  CONST_36  N14  C13  C12  C17     0.00   0.0  0
 7IZ  CONST_37  N14  C15  N16  C17     0.00   0.0  0
 7IZ  CONST_38  C20  C5   C4   C10     0.00   0.0  0
 7IZ  CONST_39  C7   C3   C4   C10     0.00   0.0  0
 7IZ  CONST_40  C7   C8   C9   C10     0.00   0.0  0
 7IZ  CONST_41  C21  C20  N19  C18     0.00   0.0  0
 7IZ  CONST_42  C21  C13  C12  C18     0.00   0.0  0
 7IZ  CONST_43  N14  C13  C12  C18   180.00   0.0  0
 7IZ  CONST_44  N16  C17  C12  C18   180.00   0.0  0
 7IZ  CONST_45  N14  C13  C21  C20   180.00   0.0  0
 7IZ  CONST_46  N31  C17  C12  C13   180.00   0.0  0
 7IZ  CONST_47  N31  C17  N16  C15   180.00   0.0  0
 7IZ  CONST_48  N31  C17  C12  C18     0.00   0.0  0
 7IZ  CONST_49  CL1  C10  C4   C3    180.00   0.0  0
 7IZ  CONST_50  F23  C21  C20  C5      0.00   0.0  0
 7IZ  CONST_51  CL1  C10  C4   C5      0.00   0.0  0
 7IZ  CONST_52  F23  C21  C13  C12   180.00   0.0  0
 7IZ  CONST_53  O22  C15  N14  C13   180.00   0.0  0
 7IZ  CONST_54  O22  C15  N16  C17   180.00   0.0  0
 7IZ  CONST_55  CL1  C10  C9   C8    180.00   0.0  0
 7IZ  CONST_56  N19  C20  C21  F23   180.00   0.0  0
 7IZ  CONST_57  N14  C13  C21  F23     0.00   0.0  0
 7IZ  CONST_58  H3   C6   C1   C2    180.00   0.0  0
 7IZ  CONST_59  H25  C7   C3   C2      0.00   0.0  0
 7IZ  CONST_60  H1   C1   C2   C3    180.00   0.0  0
 7IZ  CONST_61  H26  C8   C7   C3    180.00   0.0  0
 7IZ  CONST_62  H3   C6   C5   C4    180.00   0.0  0
 7IZ  CONST_63  H2   C2   C3   C4    180.00   0.0  0
 7IZ  CONST_64  H25  C7   C3   C4    180.00   0.0  0
 7IZ  CONST_65  H27  C9   C10  C4    180.00   0.0  0
 7IZ  CONST_66  H1   C1   C6   C5    180.00   0.0  0
 7IZ  CONST_67  H2   C2   C1   C6    180.00   0.0  0
 7IZ  CONST_68  H12  C18  C12  C13   180.00   0.0  0
 7IZ  CONST_69  H12  C18  C12  C17     0.00   0.0  0
 7IZ  CONST_70  H26  C8   C9   C10   180.00   0.0  0
 7IZ  CONST_71  H3   C6   C5   C20     0.00   0.0  0
 7IZ  CONST_72  H12  C18  N19  C20   180.00   0.0  0
 7IZ  CONST_73  H2   C2   C3   C7      0.00   0.0  0
 7IZ  CONST_74  H27  C9   C8   C7    180.00   0.0  0
 7IZ  CONST_75  H25  C7   C8   C9    180.00   0.0  0
 7IZ  Var_01    C37  N31  C17  C12   -21.34  30.0  2
 7IZ  Var_02    C32  N31  C17  C12   171.07  30.0  2
 7IZ  Var_03    C35  C37  N31  C17  -141.38  30.0  1
 7IZ  Var_04    C33  C32  N31  C17  -160.32  30.0  1
 7IZ  Var_05    C28  C27  N26  C25   -44.29  30.0  1
 7IZ  Var_06    C27  C28  C29  C25   -10.73  30.0  1
 7IZ  Var_07    N26  C27  C28  C29    33.07  30.0  1
 7IZ  Var_08    C35  N34  C33  C32    31.45  30.0  1
 7IZ  Var_09    C35  C37  N31  C32    26.60  30.0  1
 7IZ  Var_10    N16  C17  N31  C32    -8.80  30.0  2
 7IZ  Var_11    C37  C35  N34  C33    28.65  30.0  1
 7IZ  Var_12    C37  N31  C32  C33    30.97  30.0  1
 7IZ  Var_13    N16  C17  N31  C37   158.79  30.0  2
 7IZ  Var_14    N34  C35  C37  N31   -60.21  30.0  1
 7IZ  Var_15    N34  C33  C32  N31   -63.81  30.0  1
 7IZ  Var_16    C28  C27  N26  C30  -169.89  30.0  1
 7IZ  Var_17    H23  C37  N31  C17   -22.41  30.0  1
 7IZ  Var_18    H24  C37  N31  C17    97.25  30.0  1
 7IZ  Var_19    H17  C32  N31  C17    77.12  30.0  1
 7IZ  Var_20    H18  C32  N31  C17   -40.44  30.0  1
 7IZ  Var_21    H5   C27  N26  C25    74.34  30.0  1
 7IZ  Var_22    H6   C27  N26  C25  -166.20  30.0  1
 7IZ  Var_23    H15  C28  C29  C25  -132.28  30.0  1
 7IZ  Var_24    H16  C28  C29  C25   107.26  30.0  1
 7IZ  Var_25    H7   C29  C28  C27  -132.15  30.0  1
 7IZ  Var_26    H8   C29  C28  C27   108.33  30.0  1
 7IZ  Var_27    H5   C27  C28  C29   -86.42  30.0  1
 7IZ  Var_28    H6   C27  C28  C29   153.34  30.0  1
 7IZ  Var_29    H29  N34  C33  C32   153.45  30.0  1
 7IZ  Var_30    H23  C37  N31  C32   145.57  30.0  1
 7IZ  Var_31    H24  C37  N31  C32   -94.77  30.0  1
 7IZ  Var_32    H21  C35  N34  C33   -93.27  30.0  1
 7IZ  Var_33    H22  C35  N34  C33   150.01  30.0  1
 7IZ  Var_34    H19  C33  N34  C35   150.89  30.0  1
 7IZ  Var_35    H20  C33  N34  C35   -90.21  30.0  1
 7IZ  Var_36    H17  C32  N31  C37   -91.58  30.0  1
 7IZ  Var_37    H18  C32  N31  C37   150.85  30.0  1
 7IZ  Var_38    H29  N34  C35  C37   -93.13  30.0  1
 7IZ  Var_39    H15  C28  C27  N26   155.16  30.0  1
 7IZ  Var_40    H16  C28  C27  N26   -85.26  30.0  1
 7IZ  Var_41    H21  C35  C37  N31    62.85  30.0  1
 7IZ  Var_42    H22  C35  C37  N31   177.89  30.0  1
 7IZ  Var_43    H19  C33  C32  N31   175.35  30.0  1
 7IZ  Var_44    H20  C33  C32  N31    60.46  30.0  1
 7IZ  Var_45    H17  C32  C33  N34    58.76  30.0  1
 7IZ  Var_46    H18  C32  C33  N34   176.42  30.0  1
 7IZ  Var_47    H23  C37  C35  N34  -179.84  30.0  1
 7IZ  Var_48    H24  C37  C35  N34    61.91  30.0  1
 7IZ  Var_49    C25  C24  O22  C15   167.64  30.0  2
 7IZ  Var_50    N14  C15  O22  C24   179.93  30.0  2
 7IZ  Var_51    N16  C15  O22  C24     0.92  30.0  2
 7IZ  Var_52    H9   C30  N26  C25    62.69  30.0  3
 7IZ  Var_53    H10  C30  N26  C25  -178.98  30.0  3
 7IZ  Var_54    H11  C30  N26  C25   -58.55  30.0  3
 7IZ  Var_55    H9   C30  N26  C27  -176.82  30.0  3
 7IZ  Var_56    H10  C30  N26  C27   -58.48  30.0  3
 7IZ  Var_57    H11  C30  N26  C27    61.94  30.0  3
 7IZ  Var_58    H5   C27  N26  C30   -51.26  30.0  1
 7IZ  Var_59    H6   C27  N26  C30    68.20  30.0  1
 7IZ  Var_60    H13  C24  O22  C15    46.02  30.0  2
 7IZ  Var_61    H14  C24  O22  C15   -72.01  30.0  2

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
 7IZ  chir_01  C25  N26  C24  C29  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
 7IZ  plan-1  C1   0.020
 7IZ  plan-1  C2   0.020
 7IZ  plan-1  C3   0.020
 7IZ  plan-1  C4   0.020
 7IZ  plan-1  C5   0.020
 7IZ  plan-1  C6   0.020
 7IZ  plan-1  C10  0.020
 7IZ  plan-1  C20  0.020
 7IZ  plan-1  C7   0.020
 7IZ  plan-1  C8   0.020
 7IZ  plan-1  C9   0.020
 7IZ  plan-1  CL1  0.020
 7IZ  plan-1  H1   0.020
 7IZ  plan-1  H2   0.020
 7IZ  plan-1  H3   0.020
 7IZ  plan-1  H25  0.020
 7IZ  plan-1  H26  0.020
 7IZ  plan-1  H27  0.020
 7IZ  plan-2  C5   0.020
 7IZ  plan-2  C12  0.020
 7IZ  plan-2  C13  0.020
 7IZ  plan-2  C15  0.020
 7IZ  plan-2  C17  0.020
 7IZ  plan-2  C18  0.020
 7IZ  plan-2  C20  0.020
 7IZ  plan-2  C21  0.020
 7IZ  plan-2  F23  0.020
 7IZ  plan-2  N14  0.020
 7IZ  plan-2  N16  0.020
 7IZ  plan-2  N19  0.020
 7IZ  plan-2  N31  0.020
 7IZ  plan-2  H12  0.020
 7IZ  plan-2  O22  0.020

