# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 14:15:22 2020
#   Inital geometry file: a 243 line input string
#   Ligand name: 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-ethyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6
#
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
 EVR  EVR  2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-ethyl-benzenesulfonamide  ligand  105  53  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EVR
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
 EVR  C39  C  CR16  0  -0.240   -3.3244   3.9456  -1.3360
 EVR  C34  C  CR16  0  -0.263   -4.3535   4.6635  -0.7373
 EVR  C17  C  CR16  0  -0.309    4.2122  -1.0101   0.3077
 EVR  C38  C  CR16  0  -0.284   -3.0801   2.6316  -0.9913
 EVR  C18  C  CR16  0  -0.343    2.8309  -0.8362   0.3475
 EVR  C35  C  CR16  0  -0.225   -5.1393   4.0351   0.2052
 EVR  C3   C  CR16  0  -0.430   -6.8610  -2.0874  -0.4256
 EVR  C7   C  CR16  0  -0.434   -6.0631  -4.3228  -0.0437
 EVR  C14  C  CR16  0  -0.516    3.1566   1.4085  -0.4470
 EVR  C5   C  CR16  0  -0.545   -8.4298  -3.8372   0.1446
 EVR  C50  C  CR16  0  -0.040   -1.2072  -1.9948   0.6655
 EVR  C2   C  CR6   0   0.167   -5.8115  -2.9932  -0.3570
 EVR  C49  C  CR6   0  -0.069   -2.4534  -1.4165   0.6190
 EVR  C16  C  CR6   0   0.215    5.0905  -0.0122  -0.0841
 EVR  C13  C  CR6   0   0.385    2.2895   0.3822  -0.0418
 EVR  C37  C  CR6   0   0.397   -3.8521   1.9784  -0.0210
 EVR  C4   C  CR6   0   0.430   -8.1648  -2.5064  -0.1760
 EVR  C6   C  CR6   0   0.430   -7.3683  -4.7416   0.2051
 EVR  C15  C  CR6   0   0.368    4.5294   1.2286  -0.4567
 EVR  C36  C  CR6   0  -0.280   -4.9059   2.7075   0.5615
 EVR  C45  C  CR6   0   0.507   -2.4399  -0.0282   0.3387
 EVR  C47  C  CR6   0   0.607   -0.1711  -0.0594   0.1931
 EVR  C21  C  CH2   0  -0.452    8.5485  -0.9728   0.9260
 EVR  C23  C  CH2   0  -0.442    8.5685  -0.1266  -1.4124
 EVR  C20  C  CH2   0  -0.299    7.0400  -1.1430   0.8159
 EVR  C24  C  CH2   0  -0.294    7.0585  -0.3048  -1.4405
 EVR  C26  C  CH2   0  -0.289   11.3063  -2.2152   0.0939
 EVR  C30  C  CH2   0  -0.298   11.2352   0.1605   0.1058
 EVR  C27  C  CH2   0  -0.279   12.8000  -2.1717  -0.1713
 EVR  C29  C  CH2   0  -0.275   12.7280   0.2058  -0.1678
 EVR  C22  C  CH1   0  -0.065    9.2084  -1.1205  -0.4488
 EVR  C52  C  CH3   0  -0.667   -9.5525   2.0920   0.0847
 EVR  C11  C  CH3   0  -0.438  -10.4595  -1.9044   0.0067
 EVR  C10  C  CH3   0  -0.438   -8.8182  -6.5288   0.8063
 EVR  C33  C  CH3   0  -0.440    4.9044   3.4565  -1.1927
 EVR  C1   C  CH2   0  -0.512   -4.4052  -2.5044  -0.5548
 EVR  C44  C  CH2   0  -0.301   -8.0451   1.9372   0.1139
 EVR  N46  N  N     0  -0.486   -0.0577  -1.3503   0.4612
 EVR  N48  N  N     0  -0.516   -1.3157   0.6268   0.1321
 EVR  N19  N  NT    0  -0.485    6.4905  -0.1646  -0.1038
 EVR  N25  N  NT    0  -0.432   10.6625  -1.0433  -0.4657
 EVR  N28  N  NT    0  -0.412   13.3820  -0.9651   0.3794
 EVR  N51  N  NH1   0  -0.808   -3.6285   0.6493   0.3054
 EVR  N12  N  NH1   0  -0.777    0.9341   0.6982  -0.0497
 EVR  O8   O  O2    0  -0.472   -9.1168  -1.5584  -0.2636
 EVR  O9   O  O2    0  -0.475   -7.5256  -6.0467   0.4988
 EVR  O32  O  O2    0  -0.463    5.4012   2.1921  -0.8065
 EVR  S40  S  S     0   1.381   -5.9890   2.0797   1.8293
 EVR  H1   H  HCR6  0   0.273   -2.7081   4.4122  -2.0930
 EVR  H2   H  HCR6  0   0.272   -4.5455   5.6921  -1.0078
 EVR  H3   H  HCR6  0   0.259    4.6036  -1.9745   0.6054
 EVR  H4   H  HCR6  0   0.285   -2.2843   2.0960  -1.4826
 EVR  H5   H  HCR6  0   0.276    2.1983  -1.6483   0.6641
 EVR  H6   H  HCR6  0   0.280   -5.9496   4.5874   0.6643
 EVR  H7   H  HCR6  0   0.241   -6.6695  -1.0506  -0.6740
 EVR  H8   H  HCR6  0   0.249   -5.2526  -5.0404   0.0074
 EVR  H9   H  HCR6  0   0.286    2.7291   2.3589  -0.7417
 EVR  H10  H  HCR6  0   0.299   -9.4411  -4.1628   0.3401
 EVR  H11  H  HCR6  0   0.262   -1.1233  -3.0568   0.8767
 EVR  H12  H  HCH2  0   0.221    8.7664   0.0149   1.3424
 EVR  H13  H  HCH2  0   0.236    8.9402  -1.7137   1.6273
 EVR  H14  H  HCH2  0   0.232    8.9681  -0.2713  -2.4188
 EVR  H15  H  HCH2  0   0.221    8.7931   0.9010  -1.1127
 EVR  H16  H  HCH2  0   0.196    6.8252  -2.1777   0.5004
 EVR  H17  H  HCH2  0   0.244    6.5783  -1.0050   1.7956
 EVR  H18  H  HCH2  0   0.250    6.6151   0.4366  -2.1035
 EVR  H19  H  HCH2  0   0.199    6.8121  -1.2944  -1.8606
 EVR  H20  H  HCH2  0   0.233   10.8900  -3.1109  -0.3738
 EVR  H21  H  HCH2  0   0.191   11.1418  -2.3137   1.1800
 EVR  H22  H  HCH2  0   0.194   11.0768   0.2295   1.1942
 EVR  H23  H  HCH2  0   0.237   10.7719   1.0421  -0.3397
 EVR  H24  H  HCH2  0   0.231   13.2728  -3.0407   0.2938
 EVR  H25  H  HCH2  0   0.185   12.9755  -2.2512  -1.2589
 EVR  H26  H  HCH2  0   0.185   12.8937   0.2978  -1.2560
 EVR  H27  H  HCH2  0   0.231   13.1507   1.1000   0.2978
 EVR  H28  H  HCH1  0   0.218    8.9622  -2.1240  -0.8210
 EVR  H29  H  HCH3  0   0.244   -9.9393   1.7206  -0.8633
 EVR  H30  H  HCH3  0   0.237  -10.0195   1.5257   0.8897
 EVR  H31  H  HCH3  0   0.236   -9.8510   3.1368   0.1790
 EVR  H32  H  HCH3  0   0.231   15.2261  -0.0277   0.6581
 EVR  H33  H  HCH3  0   0.231   15.2787  -1.7908   0.6590
 EVR  H34  H  HCH3  0   0.189   15.1129  -0.9142  -0.8701
 EVR  H35  H  HCH3  0   0.229  -10.8337  -2.6658  -0.6824
 EVR  H36  H  HCH3  0   0.229  -10.5922  -2.2608   1.0316
 EVR  H37  H  HCH3  0   0.259  -11.0441  -0.9973  -0.1263
 EVR  H38  H  HCH3  0   0.228   -9.2388  -6.0353   1.6861
 EVR  H39  H  HCH3  0   0.228   -9.5114  -6.4084  -0.0302
 EVR  H40  H  HCH3  0   0.261   -8.7096  -7.5893   1.0194
 EVR  H41  H  HCH3  0   0.260    5.7718   4.0748  -1.4099
 EVR  H42  H  HCH3  0   0.228    4.2835   3.3977  -2.0908
 EVR  H43  H  HCH3  0   0.227    4.3251   3.9307  -0.3958
 EVR  H44  H  HCH2  0   0.258   -3.8122  -3.2406  -1.1016
 EVR  H45  H  HCH2  0   0.254   -4.4177  -1.6000  -1.1669
 EVR  H46  H  HCH2  0   0.270   -3.4662  -3.1606   1.2778
 EVR  H47  H  HCH2  0   0.256   -4.4094  -1.7167   1.4681
 EVR  H48  H  HCH2  0   0.266   -7.7908   0.8821   0.0328
 EVR  H49  H  HCH2  0   0.241   -7.5903   2.4546  -0.7366
 EVR  H52  H  HNH1  0   0.436   -4.4032   0.1966   0.7726
 EVR  H53  H  HNH1  0   0.406    0.7130   1.6560  -0.2746
 EVR  H54  H  HNC1  0   0.418   -7.7832   3.3942   1.6057
 EVR  C53  C  CH2   0  -0.552   -3.7101  -2.2146   0.7892
 EVR  N41  N  NC1   0  -0.719   -7.5196   2.4402   1.3831
 EVR  O42  O  OS    0  -0.666   -5.8892   0.6215   1.8351
 EVR  C31  C  CH3   0  -0.516   14.8125  -0.9225   0.1899
 EVR  O43  O  OS    0  -0.646   -5.7324   2.8118   3.0561

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
 EVR  C31  N28  single    1.444  0.020  1.444
 EVR  C29  N28  single    1.449  0.020  1.449
 EVR  C29  C30  single    1.518  0.020  1.518
 EVR  N28  C27  single    1.448  0.020  1.448
 EVR  C30  N25  single    1.450  0.020  1.450
 EVR  C27  C26  single    1.518  0.020  1.518
 EVR  C26  N25  single    1.450  0.020  1.450
 EVR  N25  C22  single    1.456  0.020  1.456
 EVR  C23  C22  single    1.525  0.020  1.525
 EVR  C23  C24  single    1.521  0.020  1.521
 EVR  C22  C21  single    1.532  0.020  1.532
 EVR  C52  C44  single    1.516  0.020  1.516
 EVR  C34  C35  aromatic  1.379  0.020  1.379
 EVR  C34  C39  aromatic  1.390  0.020  1.390
 EVR  C35  C36  aromatic  1.394  0.020  1.394
 EVR  C44  N41  single    1.463  0.020  1.463
 EVR  C24  N19  single    1.459  0.020  1.459
 EVR  O43  S40  double    1.451  0.020  1.451
 EVR  C21  C20  single    1.522  0.020  1.522
 EVR  C39  C38  aromatic  1.380  0.020  1.380
 EVR  O32  C33  single    1.412  0.020  1.412
 EVR  O32  C15  single    1.346  0.020  1.346
 EVR  C36  S40  single    1.782  0.020  1.782
 EVR  C36  C37  aromatic  1.408  0.020  1.408
 EVR  N41  S40  single    1.635  0.020  1.635
 EVR  N19  C20  single    1.451  0.020  1.451
 EVR  N19  C16  single    1.408  0.020  1.408
 EVR  S40  O42  double    1.462  0.020  1.462
 EVR  C38  C37  aromatic  1.402  0.020  1.402
 EVR  C37  N51  single    1.387  0.020  1.387
 EVR  C15  C16  aromatic  1.412  0.020  1.412
 EVR  C15  C14  aromatic  1.385  0.020  1.385
 EVR  C16  C17  aromatic  1.386  0.020  1.386
 EVR  C14  C13  aromatic  1.403  0.020  1.403
 EVR  N51  C45  single    1.369  0.020  1.369
 EVR  C17  C18  aromatic  1.393  0.020  1.393
 EVR  C13  C18  aromatic  1.389  0.020  1.389
 EVR  C13  N12  single    1.392  0.020  1.392
 EVR  N48  C45  aromatic  1.317  0.020  1.317
 EVR  N48  C47  aromatic  1.336  0.020  1.336
 EVR  C45  C49  aromatic  1.416  0.020  1.416
 EVR  C11  O8   single    1.413  0.020  1.413
 EVR  C1   C2   single    1.502  0.020  1.502
 EVR  C1   C53  single    1.541  0.020  1.541
 EVR  C47  N12  single    1.362  0.020  1.362
 EVR  C47  N46  aromatic  1.323  0.020  1.323
 EVR  C2   C3   aromatic  1.388  0.020  1.388
 EVR  C2   C7   aromatic  1.389  0.020  1.389
 EVR  C3   C4   aromatic  1.392  0.020  1.392
 EVR  C7   C6   aromatic  1.393  0.020  1.393
 EVR  C10  O9   single    1.413  0.020  1.413
 EVR  C4   O8   single    1.346  0.020  1.346
 EVR  C4   C5   aromatic  1.394  0.020  1.394
 EVR  C49  C53  single    1.498  0.020  1.498
 EVR  C49  C50  aromatic  1.375  0.020  1.375
 EVR  C6   C5   aromatic  1.396  0.020  1.396
 EVR  C6   O9   single    1.347  0.020  1.347
 EVR  N46  C50  aromatic  1.333  0.020  1.333
 EVR  C39  H1   single    0.930  0.020  1.080
 EVR  C34  H2   single    0.930  0.020  1.080
 EVR  C17  H3   single    0.930  0.020  1.080
 EVR  C38  H4   single    0.930  0.020  1.080
 EVR  C18  H5   single    0.930  0.020  1.080
 EVR  C35  H6   single    0.930  0.020  1.080
 EVR  C3   H7   single    0.930  0.020  1.080
 EVR  C7   H8   single    0.930  0.020  1.080
 EVR  C14  H9   single    0.930  0.020  1.080
 EVR  C5   H10  single    0.930  0.020  1.080
 EVR  C50  H11  single    0.930  0.020  1.080
 EVR  C21  H12  single    0.970  0.020  1.090
 EVR  C21  H13  single    0.970  0.020  1.090
 EVR  C23  H14  single    0.970  0.020  1.090
 EVR  C23  H15  single    0.970  0.020  1.090
 EVR  C20  H16  single    0.970  0.020  1.090
 EVR  C20  H17  single    0.970  0.020  1.090
 EVR  C24  H18  single    0.970  0.020  1.090
 EVR  C24  H19  single    0.970  0.020  1.090
 EVR  C26  H20  single    0.970  0.020  1.090
 EVR  C26  H21  single    0.970  0.020  1.090
 EVR  C30  H22  single    0.970  0.020  1.090
 EVR  C30  H23  single    0.970  0.020  1.090
 EVR  C27  H24  single    0.970  0.020  1.090
 EVR  C27  H25  single    0.970  0.020  1.090
 EVR  C29  H26  single    0.970  0.020  1.090
 EVR  C29  H27  single    0.970  0.020  1.090
 EVR  C22  H28  single    0.970  0.020  1.090
 EVR  C52  H29  single    0.970  0.020  1.090
 EVR  C52  H30  single    0.970  0.020  1.090
 EVR  C52  H31  single    0.970  0.020  1.090
 EVR  C31  H32  single    0.970  0.020  1.090
 EVR  C31  H33  single    0.970  0.020  1.090
 EVR  C31  H34  single    0.970  0.020  1.090
 EVR  C11  H35  single    0.970  0.020  1.090
 EVR  C11  H36  single    0.970  0.020  1.090
 EVR  C11  H37  single    0.970  0.020  1.090
 EVR  C10  H38  single    0.970  0.020  1.090
 EVR  C10  H39  single    0.970  0.020  1.090
 EVR  C10  H40  single    0.970  0.020  1.090
 EVR  C33  H41  single    0.970  0.020  1.090
 EVR  C33  H42  single    0.970  0.020  1.090
 EVR  C33  H43  single    0.970  0.020  1.090
 EVR  C1   H44  single    0.970  0.020  1.090
 EVR  C1   H45  single    0.970  0.020  1.090
 EVR  C53  H46  single    0.970  0.020  1.090
 EVR  C53  H47  single    0.970  0.020  1.090
 EVR  C44  H48  single    0.970  0.020  1.090
 EVR  C44  H49  single    0.970  0.020  1.090
 EVR  N51  H52  single    0.860  0.020  1.020
 EVR  N12  H53  single    0.860  0.020  1.020
 EVR  N41  H54  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
 EVR  H1   C39  C38  118.97  3.000
 EVR  H1   C39  C34  120.02  3.000
 EVR  C38  C39  C34  121.00  3.000
 EVR  H2   C34  C35  120.24  3.000
 EVR  H2   C34  C39  121.01  3.000
 EVR  C35  C34  C39  118.74  3.000
 EVR  H3   C17  C16  119.34  3.000
 EVR  H3   C17  C18  117.51  3.000
 EVR  C16  C17  C18  123.14  3.000
 EVR  H4   C38  C37  119.39  3.000
 EVR  H4   C38  C39  119.34  3.000
 EVR  C37  C38  C39  121.27  3.000
 EVR  H5   C18  C13  120.99  3.000
 EVR  H5   C18  C17  119.79  3.000
 EVR  C13  C18  C17  119.21  3.000
 EVR  H6   C35  C36  120.17  3.000
 EVR  H6   C35  C34  118.94  3.000
 EVR  C36  C35  C34  120.89  3.000
 EVR  H7   C3   C4   119.66  3.000
 EVR  H7   C3   C2   120.14  3.000
 EVR  C4   C3   C2   120.20  3.000
 EVR  H8   C7   C6   119.56  3.000
 EVR  H8   C7   C2   120.60  3.000
 EVR  C6   C7   C2   119.85  3.000
 EVR  H9   C14  C15  120.23  3.000
 EVR  H9   C14  C13  118.46  3.000
 EVR  C15  C14  C13  121.31  3.000
 EVR  H10  C5   C6   120.58  3.000
 EVR  H10  C5   C4   120.48  3.000
 EVR  C6   C5   C4   118.94  3.000
 EVR  H11  C50  N46  115.84  3.000
 EVR  H11  C50  C49  119.21  3.000
 EVR  N46  C50  C49  124.95  3.000
 EVR  C1   C2   C7   120.72  3.000
 EVR  C7   C2   C3   119.92  3.000
 EVR  C1   C2   C3   119.29  3.000
 EVR  C53  C49  C45  123.55  3.000
 EVR  C53  C49  C50  122.17  3.000
 EVR  C45  C49  C50  114.23  3.000
 EVR  N19  C16  C15  119.11  3.000
 EVR  C15  C16  C17  117.10  3.000
 EVR  N19  C16  C17  123.78  3.000
 EVR  N12  C13  C14  115.73  3.000
 EVR  N12  C13  C18  125.47  3.000
 EVR  C14  C13  C18  118.79  3.000
 EVR  N51  C37  C36  121.31  3.000
 EVR  N51  C37  C38  121.39  3.000
 EVR  C36  C37  C38  117.23  3.000
 EVR  O8   C4   C5   123.55  3.000
 EVR  C5   C4   C3   120.43  3.000
 EVR  O8   C4   C3   116.02  3.000
 EVR  O9   C6   C5   123.26  3.000
 EVR  O9   C6   C7   116.08  3.000
 EVR  C5   C6   C7   120.66  3.000
 EVR  O32  C15  C16  116.13  3.000
 EVR  C16  C15  C14  120.42  3.000
 EVR  O32  C15  C14  123.45  3.000
 EVR  S40  C36  C37  124.54  3.000
 EVR  C37  C36  C35  120.85  3.000
 EVR  S40  C36  C35  114.56  3.000
 EVR  N51  C45  N48  119.42  3.000
 EVR  N48  C45  C49  121.77  3.000
 EVR  N51  C45  C49  118.80  3.000
 EVR  N12  C47  N48  113.66  3.000
 EVR  N12  C47  N46  120.62  3.000
 EVR  N48  C47  N46  125.71  3.000
 EVR  H13  C21  H12  107.24  3.000
 EVR  H13  C21  C22  110.86  3.000
 EVR  H12  C21  C22  110.05  3.000
 EVR  H13  C21  C20  109.01  3.000
 EVR  H12  C21  C20  109.03  3.000
 EVR  C22  C21  C20  110.56  3.000
 EVR  H15  C23  H14  107.56  3.000
 EVR  H15  C23  C22  110.67  3.000
 EVR  H14  C23  C22  110.01  3.000
 EVR  H15  C23  C24  108.61  3.000
 EVR  H14  C23  C24  109.31  3.000
 EVR  C22  C23  C24  110.60  3.000
 EVR  H17  C20  H16  107.04  3.000
 EVR  H17  C20  N19  108.87  3.000
 EVR  H16  C20  N19  112.19  3.000
 EVR  H17  C20  C21  109.88  3.000
 EVR  H16  C20  C21  108.58  3.000
 EVR  N19  C20  C21  110.23  3.000
 EVR  H19  C24  H18  106.74  3.000
 EVR  H19  C24  N19  110.38  3.000
 EVR  H18  C24  N19  109.50  3.000
 EVR  H19  C24  C23  109.51  3.000
 EVR  H18  C24  C23  109.62  3.000
 EVR  N19  C24  C23  111.00  3.000
 EVR  H21  C26  H20  106.95  3.000
 EVR  H21  C26  N25  112.71  3.000
 EVR  H20  C26  N25  109.16  3.000
 EVR  H21  C26  C27  108.76  3.000
 EVR  H20  C26  C27  108.88  3.000
 EVR  N25  C26  C27  110.27  3.000
 EVR  H23  C30  H22  106.95  3.000
 EVR  H23  C30  N25  110.00  3.000
 EVR  H22  C30  N25  112.61  3.000
 EVR  H23  C30  C29  108.65  3.000
 EVR  H22  C30  C29  108.51  3.000
 EVR  N25  C30  C29  110.00  3.000
 EVR  H25  C27  H24  107.04  3.000
 EVR  H25  C27  N28  111.74  3.000
 EVR  H24  C27  N28  109.07  3.000
 EVR  H25  C27  C26  109.05  3.000
 EVR  H24  C27  C26  109.18  3.000
 EVR  N28  C27  C26  110.67  3.000
 EVR  H27  C29  H26  107.06  3.000
 EVR  H27  C29  N28  109.01  3.000
 EVR  H26  C29  N28  111.82  3.000
 EVR  H27  C29  C30  109.14  3.000
 EVR  H26  C29  C30  109.12  3.000
 EVR  N28  C29  C30  110.59  3.000
 EVR  H28  C22  N25  105.56  3.000
 EVR  H28  C22  C23  106.70  3.000
 EVR  N25  C22  C23  112.15  3.000
 EVR  H28  C22  C21  107.20  3.000
 EVR  C23  C22  C21  108.87  3.000
 EVR  N25  C22  C21  115.81  3.000
 EVR  H31  C52  H30  108.46  3.000
 EVR  H31  C52  H29  107.74  3.000
 EVR  H30  C52  H29  108.28  3.000
 EVR  H31  C52  C44  111.61  3.000
 EVR  H30  C52  C44  111.04  3.000
 EVR  H29  C52  C44  109.58  3.000
 EVR  H37  C11  H36  108.74  3.000
 EVR  H37  C11  H35  108.66  3.000
 EVR  H36  C11  H35  108.81  3.000
 EVR  H37  C11  O8   106.46  3.000
 EVR  H36  C11  O8   112.00  3.000
 EVR  H35  C11  O8   112.05  3.000
 EVR  H40  C10  H39  108.72  3.000
 EVR  H40  C10  H38  108.73  3.000
 EVR  H39  C10  H38  108.80  3.000
 EVR  H40  C10  O9   106.50  3.000
 EVR  H39  C10  O9   112.08  3.000
 EVR  H38  C10  O9   111.90  3.000
 EVR  H43  C33  H42  108.73  3.000
 EVR  H43  C33  H41  108.76  3.000
 EVR  H42  C33  H41  108.64  3.000
 EVR  H43  C33  O32  112.05  3.000
 EVR  H42  C33  O32  112.10  3.000
 EVR  H41  C33  O32  106.45  3.000
 EVR  H45  C1   H44  106.49  3.000
 EVR  H45  C1   C53  109.78  3.000
 EVR  H44  C1   C53  108.58  3.000
 EVR  H45  C1   C2   109.42  3.000
 EVR  H44  C1   C2   110.80  3.000
 EVR  C53  C1   C2   111.64  3.000
 EVR  H49  C44  H48  107.66  3.000
 EVR  H49  C44  N41  111.25  3.000
 EVR  H48  C44  N41  108.31  3.000
 EVR  H49  C44  C52  110.49  3.000
 EVR  H48  C44  C52  109.26  3.000
 EVR  N41  C44  C52  109.81  3.000
 EVR  C47  N46  C50  115.38  3.000
 EVR  C47  N48  C45  117.94  3.000
 EVR  C24  N19  C20  111.62  3.000
 EVR  C20  N19  C16  116.14  3.000
 EVR  C24  N19  C16  114.21  3.000
 EVR  C22  N25  C30  115.70  3.000
 EVR  C22  N25  C26  113.34  3.000
 EVR  C30  N25  C26  110.09  3.000
 EVR  C31  N28  C29  111.96  3.000
 EVR  C29  N28  C27  110.39  3.000
 EVR  C31  N28  C27  111.89  3.000
 EVR  H52  N51  C45  115.62  3.000
 EVR  H52  N51  C37  114.47  3.000
 EVR  C45  N51  C37  128.33  3.000
 EVR  H53  N12  C47  112.97  3.000
 EVR  H53  N12  C13  115.49  3.000
 EVR  C47  N12  C13  131.53  3.000
 EVR  C11  O8   C4   119.15  3.000
 EVR  C10  O9   C6   119.00  3.000
 EVR  C33  O32  C15  118.96  3.000
 EVR  O43  S40  O42  119.20  3.000
 EVR  O42  S40  N41  106.56  3.000
 EVR  O43  S40  N41  106.56  3.000
 EVR  O42  S40  C36  108.23  3.000
 EVR  N41  S40  C36  107.29  3.000
 EVR  O43  S40  C36  108.43  3.000
 EVR  H47  C53  H46  105.03  3.000
 EVR  H47  C53  C1   109.78  3.000
 EVR  H46  C53  C1   109.15  3.000
 EVR  H47  C53  C49  111.35  3.000
 EVR  H46  C53  C49  108.96  3.000
 EVR  C1   C53  C49  112.30  3.000
 EVR  H54  N41  S40  113.01  3.000
 EVR  H54  N41  C44  114.86  3.000
 EVR  S40  N41  C44  119.82  3.000
 EVR  H34  C31  H33  107.64  3.000
 EVR  H34  C31  H32  107.65  3.000
 EVR  H33  C31  H32  107.82  3.000
 EVR  H34  C31  N28  113.37  3.000
 EVR  H33  C31  N28  110.08  3.000
 EVR  H32  C31  N28  110.09  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
 EVR  CONST_01  C36  C35  C34  C39     0.00   0.0  0
 EVR  CONST_02  C36  C37  C38  C39     0.00   0.0  0
 EVR  CONST_03  C37  C36  C35  C34     0.00   0.0  0
 EVR  CONST_04  C37  C38  C39  C34     0.00   0.0  0
 EVR  CONST_05  C14  C15  C16  C17     0.00   0.0  0
 EVR  CONST_06  C14  C13  C18  C17     0.00   0.0  0
 EVR  CONST_07  C35  C34  C39  C38     0.00   0.0  0
 EVR  CONST_08  C35  C36  C37  C38     0.00   0.0  0
 EVR  CONST_09  C15  C16  C17  C18     0.00   0.0  0
 EVR  CONST_10  C15  C14  C13  C18     0.00   0.0  0
 EVR  CONST_11  C6   C7   C2   C3      0.00   0.0  0
 EVR  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 EVR  CONST_13  C4   C3   C2   C7      0.00   0.0  0
 EVR  CONST_14  C4   C5   C6   C7      0.00   0.0  0
 EVR  CONST_15  C2   C3   C4   C5      0.00   0.0  0
 EVR  CONST_16  C2   C7   C6   C5      0.00   0.0  0
 EVR  CONST_17  N48  C45  C49  C50     0.00   0.0  0
 EVR  CONST_18  N48  C47  N46  C50     0.00   0.0  0
 EVR  CONST_19  C47  N48  C45  C49     0.00   0.0  0
 EVR  CONST_20  C47  N46  C50  C49     0.00   0.0  0
 EVR  CONST_21  C13  C14  C15  C16     0.00   0.0  0
 EVR  CONST_22  C13  C18  C17  C16     0.00   0.0  0
 EVR  CONST_23  N46  C47  N48  C45     0.00   0.0  0
 EVR  CONST_24  N46  C50  C49  C45     0.00   0.0  0
 EVR  CONST_25  N19  C16  C17  C18   180.00   0.0  0
 EVR  CONST_26  N19  C16  C15  C14   180.00   0.0  0
 EVR  CONST_27  N51  C37  C38  C39   180.00   0.0  0
 EVR  CONST_28  S40  C36  C35  C34   180.00   0.0  0
 EVR  CONST_29  O32  C15  C16  C17   180.00   0.0  0
 EVR  CONST_30  N12  C13  C18  C17   180.00   0.0  0
 EVR  CONST_31  S40  C36  C37  C38   180.00   0.0  0
 EVR  CONST_32  N51  C37  C36  C35   180.00   0.0  0
 EVR  CONST_33  N51  C45  C49  C50   180.00   0.0  0
 EVR  CONST_34  N12  C47  N46  C50   180.00   0.0  0
 EVR  CONST_35  O8   C4   C3   C2    180.00   0.0  0
 EVR  CONST_36  O9   C6   C7   C2    180.00   0.0  0
 EVR  CONST_37  O32  C15  C14  C13   180.00   0.0  0
 EVR  CONST_38  C1   C2   C3   C4    180.00   0.0  0
 EVR  CONST_39  O9   C6   C5   C4    180.00   0.0  0
 EVR  CONST_40  C1   C2   C7   C6    180.00   0.0  0
 EVR  CONST_41  O8   C4   C5   C6    180.00   0.0  0
 EVR  CONST_42  N12  C13  C14  C15   180.00   0.0  0
 EVR  CONST_43  N12  C47  N48  C45   180.00   0.0  0
 EVR  CONST_44  N51  C45  N48  C47   180.00   0.0  0
 EVR  CONST_45  N48  C45  C49  C53   180.00   0.0  0
 EVR  CONST_46  N46  C50  C49  C53   180.00   0.0  0
 EVR  CONST_47  O32  C15  C16  N19     0.00   0.0  0
 EVR  CONST_48  H6   C35  C34  C39   180.00   0.0  0
 EVR  CONST_49  H4   C38  C39  C34   180.00   0.0  0
 EVR  CONST_50  H2   C34  C39  C38   180.00   0.0  0
 EVR  CONST_51  H9   C14  C13  C18   180.00   0.0  0
 EVR  CONST_52  H1   C39  C34  C35   180.00   0.0  0
 EVR  CONST_53  H8   C7   C2   C3    180.00   0.0  0
 EVR  CONST_54  H10  C5   C4   C3    180.00   0.0  0
 EVR  CONST_55  H7   C3   C2   C7    180.00   0.0  0
 EVR  CONST_56  H5   C18  C13  C14   180.00   0.0  0
 EVR  CONST_57  H3   C17  C18  C13   180.00   0.0  0
 EVR  CONST_58  H11  C50  C49  C45   180.00   0.0  0
 EVR  Var_01    C24  N19  C16  C17   105.96  30.0  2
 EVR  Var_02    C23  C24  N19  C16   166.26  30.0  1
 EVR  Var_03    C21  C20  N19  C16  -166.69  30.0  1
 EVR  Var_04    C29  N28  C27  C26   -56.97  30.0  1
 EVR  Var_05    C29  C30  N25  C26    58.56  30.0  1
 EVR  Var_06    C27  N28  C29  C30    57.31  30.0  1
 EVR  Var_07    C27  C26  N25  C30   -58.33  30.0  1
 EVR  Var_08    N19  C24  C23  C22    56.76  30.0  1
 EVR  Var_09    N19  C20  C21  C22   -58.27  30.0  1
 EVR  Var_10    N28  C29  C30  N25   -58.16  30.0  1
 EVR  Var_11    N28  C27  C26  N25    57.58  30.0  1
 EVR  Var_12    C45  N51  C37  C38    34.19  30.0  2
 EVR  Var_13    C47  N12  C13  C18    -5.81  30.0  2
 EVR  Var_14    C37  N51  C45  C49  -175.96  30.0  2
 EVR  Var_15    N48  C47  N12  C13   177.79  30.0  1
 EVR  Var_16    O43  S40  C36  C35   -64.89  30.0  2
 EVR  Var_17    C53  C1   C2   C3     95.74  30.0  2
 EVR  Var_18    C1   C53  C49  C50  -101.59  30.0  2
 EVR  Var_19    C49  C53  C1   C2   -165.78  30.0  3
 EVR  Var_20    H32  C31  N28  C27  -177.20  30.0  3
 EVR  Var_21    C44  N41  S40  C36    59.08  30.0  2
 EVR  Var_22    H35  C11  O8   C4    -61.17  30.0  3
 EVR  Var_23    H38  C10  O9   C6    -60.64  30.0  3
 EVR  Var_24    H41  C33  O32  C15   178.91  30.0  3
 EVR  Var_25    S40  N41  C44  C52   165.60  30.0  3
 EVR  Var_26    H29  C52  C44  N41   179.75  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
 EVR  chir_01  C22  N25  C23  C21  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
 EVR  plan-1  C39  0.020
 EVR  plan-1  C34  0.020
 EVR  plan-1  C38  0.020
 EVR  plan-1  C35  0.020
 EVR  plan-1  C37  0.020
 EVR  plan-1  C36  0.020
 EVR  plan-1  N51  0.020
 EVR  plan-1  S40  0.020
 EVR  plan-1  H1   0.020
 EVR  plan-1  H2   0.020
 EVR  plan-1  H4   0.020
 EVR  plan-1  H6   0.020
 EVR  plan-2  C3   0.020
 EVR  plan-2  C7   0.020
 EVR  plan-2  C5   0.020
 EVR  plan-2  C2   0.020
 EVR  plan-2  C4   0.020
 EVR  plan-2  C6   0.020
 EVR  plan-2  C1   0.020
 EVR  plan-2  O8   0.020
 EVR  plan-2  O9   0.020
 EVR  plan-2  H7   0.020
 EVR  plan-2  H8   0.020
 EVR  plan-2  H10  0.020
 EVR  plan-3  C17  0.020
 EVR  plan-3  C18  0.020
 EVR  plan-3  C14  0.020
 EVR  plan-3  C16  0.020
 EVR  plan-3  C13  0.020
 EVR  plan-3  C15  0.020
 EVR  plan-3  N19  0.020
 EVR  plan-3  N12  0.020
 EVR  plan-3  O32  0.020
 EVR  plan-3  H3   0.020
 EVR  plan-3  H5   0.020
 EVR  plan-3  H9   0.020
 EVR  plan-4  C50  0.020
 EVR  plan-4  C49  0.020
 EVR  plan-4  C45  0.020
 EVR  plan-4  C47  0.020
 EVR  plan-4  N46  0.020
 EVR  plan-4  N48  0.020
 EVR  plan-4  N51  0.020
 EVR  plan-4  N12  0.020
 EVR  plan-4  H11  0.020
 EVR  plan-4  C53  0.020

