# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:06:49 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: ~{N}-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2
#
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
 EVL  EVL  ~{N}-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide  ligand  80  41  .  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_EVL
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
 EVL  C1   C  CR16  0  -0.243  -7.4992   2.5340   2.3495
 EVL  C2   C  CR16  0  -0.251  -8.5065   2.5509   1.3947
 EVL  C24  C  CR16  0  -0.310   2.8367  -0.1749   1.0802
 EVL  C6   C  CR16  0  -0.268  -6.3675   1.7557   2.1739
 EVL  C25  C  CR16  0  -0.333   1.4523  -0.0556   1.1591
 EVL  C3   C  CR16  0  -0.244  -8.3696   1.7879   0.2486
 EVL  C21  C  CR16  0  -0.510   1.2714  -2.1958   0.0836
 EVL  C18  C  CR16  0   0.111  -2.2062   1.9304   1.6300
 EVL  C23  C  CR6   0   0.224   3.4741  -1.2744   0.5262
 EVL  C20  C  CR6   0   0.377   0.6565  -1.0662   0.6399
 EVL  C5   C  CR6   0   0.413  -6.2045   0.9931   1.0200
 EVL  C22  C  CR6   0   0.367   2.6515  -2.3135   0.0384
 EVL  C4   C  CR6   0  -0.290  -7.2248   1.0237   0.0574
 EVL  C15  C  CR6   0   0.619  -1.6388  -0.1136   0.9398
 EVL  C13  C  CR6   0   0.596  -3.7984   0.4925   1.0412
 EVL  C28  C  CH2   0  -0.492   6.8737  -1.6045  -0.9652
 EVL  C30  C  CH2   0  -0.472   7.0997  -1.0637   1.3996
 EVL  C27  C  CH2   0  -0.282   5.4017  -1.2321  -0.9053
 EVL  C31  C  CH2   0  -0.288   5.6321  -0.6689   1.4458
 EVL  C33  C  CH2   0  -0.288   8.4980   1.4299   0.6158
 EVL  C37  C  CH2   0  -0.287   8.0188   0.9731  -1.6543
 EVL  C34  C  CH2   0  -0.279   8.3532   2.9159   0.3507
 EVL  C36  C  CH2   0  -0.279   7.8724   2.4602  -1.9162
 EVL  C29  C  CH1   0  -0.064   7.7034  -0.7803   0.0206
 EVL  C41  C  CH3   0  -0.674  -7.5881  -3.4132   0.1363
 EVL  C38  C  CH3   0  -0.518   8.5892   4.6527  -1.2779
 EVL  C40  C  CH3   0  -0.441   2.5187  -4.4616  -0.9661
 EVL  C10  C  CH2   0  -0.285  -8.0159  -2.0842  -0.4538
 EVL  N14  N  N     0  -0.474  -1.2289   1.0780   1.3861
 EVL  N17  N  N     0  -0.464  -3.4982   1.7192   1.4810
 EVL  N16  N  N     0  -0.502  -2.9157  -0.4545   0.7599
 EVL  N26  N  NT    0  -0.491   4.8728  -1.4049   0.4473
 EVL  N32  N  NT    0  -0.423   7.6670   0.6493  -0.2835
 EVL  N35  N  NT    0  -0.409   8.6975   3.2368  -1.0173
 EVL  N7   N  NH1   0  -0.767  -5.0968   0.1655   0.8424
 EVL  O39  O  O2    0  -0.463   3.2860  -3.3917  -0.4554
 EVL  S8   S  S     0   1.391  -7.0399   0.1802  -1.4914
 EVL  H1   H  HCR6  0   0.276  -7.6012   3.1183   3.2543
 EVL  H2   H  HCR6  0   0.273  -9.3949   3.1491   1.5418
 EVL  H3   H  HCR6  0   0.258   3.4288   0.6392   1.4763
 EVL  H4   H  HCR6  0   0.282  -5.6098   1.7296   2.9422
 EVL  H5   H  HCR6  0   0.280   1.0178   0.8237   1.6022
 EVL  H6   H  HCR6  0   0.288  -9.1510   1.7931  -0.4978
 EVL  H7   H  HCR6  0   0.290   0.6452  -2.9901  -0.3038
 EVL  H8   H  HCR6  0   0.269  -1.9127   2.9114   1.9894
 EVL  H9   H  HCH2  0   0.239   6.9871  -2.6583  -0.6973
 EVL  H10  H  HCH2  0   0.245   7.2337  -1.5173  -1.9911
 EVL  H11  H  HCH2  0   0.243   7.6326  -0.5556   2.2035
 EVL  H12  H  HCH2  0   0.234   7.1988  -2.1332   1.6022
 EVL  H13  H  HCH2  0   0.207   5.2632  -0.1954  -1.2469
 EVL  H14  H  HCH2  0   0.246   4.8437  -1.8679  -1.5916
 EVL  H15  H  HCH2  0   0.237   5.2211  -0.9024   2.4308
 EVL  H16  H  HCH2  0   0.205   5.5596   0.4206   1.3147
 EVL  H17  H  HCH2  0   0.188   9.5623   1.1473   0.5304
 EVL  H18  H  HCH2  0   0.239   8.2034   1.2529   1.6500
 EVL  H19  H  HCH2  0   0.237   7.3517   0.4602  -2.3464
 EVL  H20  H  HCH2  0   0.189   9.0478   0.6569  -1.8995
 EVL  H21  H  HCH2  0   0.185   7.3194   3.2229   0.5902
 EVL  H22  H  HCH2  0   0.232   9.0152   3.4617   1.0277
 EVL  H23  H  HCH2  0   0.232   8.1689   2.6683  -2.9474
 EVL  H24  H  HCH2  0   0.184   6.8052   2.7326  -1.8256
 EVL  H25  H  HCH1  0   0.208   8.7441  -1.1500   0.0005
 EVL  H26  H  HCH3  0   0.237  -6.8722  -3.2721   0.9455
 EVL  H27  H  HCH3  0   0.246  -8.4559  -3.9366   0.5350
 EVL  H28  H  HCH3  0   0.236  -7.1315  -4.0536  -0.6193
 EVL  H29  H  HCH3  0   0.231   9.2641   5.2077  -0.6243
 EVL  H30  H  HCH3  0   0.232   8.8721   4.8668  -2.3096
 EVL  H31  H  HCH3  0   0.189   7.5715   5.0448  -1.1210
 EVL  H32  H  HCH3  0   0.228   1.8720  -4.9038  -0.2031
 EVL  H33  H  HCH3  0   0.228   1.9016  -4.1556  -1.8153
 EVL  H34  H  HCH3  0   0.261   3.2268  -5.2150  -1.3026
 EVL  H35  H  HCH2  0   0.251  -8.7708  -2.2331  -1.2291
 EVL  H36  H  HCH2  0   0.256  -8.4609  -1.4619   0.3243
 EVL  H39  H  HNH1  0   0.413  -1.1689  -1.9185   0.2853
 EVL  H40  H  HNH1  0   0.412  -5.2622  -0.7238   0.3858
 EVL  H41  H  HNC1  0   0.419  -6.3430  -1.9194  -1.6929
 EVL  N19  N  NH1   0  -0.766  -0.7423  -1.0720   0.6323
 EVL  N9   N  NC1   0  -0.751  -6.8388  -1.3856  -0.9820
 EVL  O11  O  OS    0  -0.643  -8.2721   0.3631  -2.2446
 EVL  O12  O  OS    0  -0.650  -5.7842   0.5620  -2.1170

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
 EVL  C18  N17  aromatic  1.318  0.020  1.318
 EVL  C18  N14  aromatic  1.320  0.020  1.320
 EVL  N17  C13  aromatic  1.337  0.020  1.337
 EVL  O11  S8   double    1.456  0.020  1.456
 EVL  N14  C15  aromatic  1.337  0.020  1.337
 EVL  C13  N7   single    1.354  0.020  1.354
 EVL  C13  N16  aromatic  1.325  0.020  1.325
 EVL  N7   C5   single    1.394  0.020  1.394
 EVL  O12  S8   double    1.454  0.020  1.454
 EVL  S8   N9   single    1.659  0.020  1.659
 EVL  S8   C4   single    1.773  0.020  1.773
 EVL  C15  N16  aromatic  1.334  0.020  1.334
 EVL  C15  N19  single    1.348  0.020  1.348
 EVL  C5   C4   aromatic  1.403  0.020  1.403
 EVL  C5   C6   aromatic  1.393  0.020  1.393
 EVL  N9   C10  single    1.467  0.020  1.467
 EVL  C4   C3   aromatic  1.390  0.020  1.390
 EVL  C10  C41  single    1.516  0.020  1.516
 EVL  N19  C20  single    1.399  0.020  1.399
 EVL  C6   C1   aromatic  1.385  0.020  1.385
 EVL  C3   C2   aromatic  1.384  0.020  1.384
 EVL  C20  C21  aromatic  1.401  0.020  1.401
 EVL  C20  C25  aromatic  1.387  0.020  1.387
 EVL  C1   C2   aromatic  1.388  0.020  1.388
 EVL  C21  C22  aromatic  1.386  0.020  1.386
 EVL  C25  C24  aromatic  1.392  0.020  1.392
 EVL  C22  O39  single    1.345  0.020  1.345
 EVL  C22  C23  aromatic  1.412  0.020  1.412
 EVL  C24  C23  aromatic  1.386  0.020  1.386
 EVL  O39  C40  single    1.412  0.020  1.412
 EVL  C23  N26  single    1.407  0.020  1.407
 EVL  N26  C31  single    1.454  0.020  1.454
 EVL  N26  C27  single    1.463  0.020  1.463
 EVL  C31  C30  single    1.520  0.020  1.520
 EVL  C27  C28  single    1.520  0.020  1.520
 EVL  C28  C29  single    1.530  0.020  1.530
 EVL  C30  C29  single    1.532  0.020  1.532
 EVL  C29  N32  single    1.462  0.020  1.462
 EVL  N32  C37  single    1.452  0.020  1.452
 EVL  N32  C33  single    1.452  0.020  1.452
 EVL  C37  C36  single    1.517  0.020  1.517
 EVL  C33  C34  single    1.516  0.020  1.516
 EVL  C36  N35  single    1.446  0.020  1.446
 EVL  C34  N35  single    1.447  0.020  1.447
 EVL  N35  C38  single    1.444  0.020  1.444
 EVL  C1   H1   single    0.930  0.020  1.080
 EVL  C2   H2   single    0.930  0.020  1.080
 EVL  C24  H3   single    0.930  0.020  1.080
 EVL  C6   H4   single    0.930  0.020  1.080
 EVL  C25  H5   single    0.930  0.020  1.080
 EVL  C3   H6   single    0.930  0.020  1.080
 EVL  C21  H7   single    0.930  0.020  1.080
 EVL  C18  H8   single    0.930  0.020  1.080
 EVL  C28  H9   single    0.970  0.020  1.090
 EVL  C28  H10  single    0.970  0.020  1.090
 EVL  C30  H11  single    0.970  0.020  1.090
 EVL  C30  H12  single    0.970  0.020  1.090
 EVL  C27  H13  single    0.970  0.020  1.090
 EVL  C27  H14  single    0.970  0.020  1.090
 EVL  C31  H15  single    0.970  0.020  1.090
 EVL  C31  H16  single    0.970  0.020  1.090
 EVL  C33  H17  single    0.970  0.020  1.090
 EVL  C33  H18  single    0.970  0.020  1.090
 EVL  C37  H19  single    0.970  0.020  1.090
 EVL  C37  H20  single    0.970  0.020  1.090
 EVL  C34  H21  single    0.970  0.020  1.090
 EVL  C34  H22  single    0.970  0.020  1.090
 EVL  C36  H23  single    0.970  0.020  1.090
 EVL  C36  H24  single    0.970  0.020  1.090
 EVL  C29  H25  single    0.970  0.020  1.090
 EVL  C41  H26  single    0.970  0.020  1.090
 EVL  C41  H27  single    0.970  0.020  1.090
 EVL  C41  H28  single    0.970  0.020  1.090
 EVL  C38  H29  single    0.970  0.020  1.090
 EVL  C38  H30  single    0.970  0.020  1.090
 EVL  C38  H31  single    0.970  0.020  1.090
 EVL  C40  H32  single    0.970  0.020  1.090
 EVL  C40  H33  single    0.970  0.020  1.090
 EVL  C40  H34  single    0.970  0.020  1.090
 EVL  C10  H35  single    0.970  0.020  1.090
 EVL  C10  H36  single    0.970  0.020  1.090
 EVL  N19  H39  single    0.860  0.020  1.020
 EVL  N7   H40  single    0.860  0.020  1.020
 EVL  N9   H41  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
 EVL  H1   C1   C6   119.12  3.000
 EVL  H1   C1   C2   120.02  3.000
 EVL  C6   C1   C2   120.84  3.000
 EVL  H2   C2   C3   119.94  3.000
 EVL  H2   C2   C1   120.63  3.000
 EVL  C3   C2   C1   119.43  3.000
 EVL  H3   C24  C23  119.44  3.000
 EVL  H3   C24  C25  117.34  3.000
 EVL  C23  C24  C25  123.22  3.000
 EVL  H4   C6   C5   119.63  3.000
 EVL  H4   C6   C1   119.81  3.000
 EVL  C5   C6   C1   120.56  3.000
 EVL  H5   C25  C20  121.18  3.000
 EVL  H5   C25  C24  119.67  3.000
 EVL  C20  C25  C24  119.14  3.000
 EVL  H6   C3   C4   120.22  3.000
 EVL  H6   C3   C2   119.87  3.000
 EVL  C4   C3   C2   119.91  3.000
 EVL  H7   C21  C22  120.12  3.000
 EVL  H7   C21  C20  118.65  3.000
 EVL  C22  C21  C20  121.22  3.000
 EVL  H8   C18  N17  116.59  3.000
 EVL  H8   C18  N14  116.42  3.000
 EVL  N17  C18  N14  127.00  3.000
 EVL  N26  C23  C22  119.44  3.000
 EVL  N26  C23  C24  123.57  3.000
 EVL  C22  C23  C24  116.99  3.000
 EVL  N19  C20  C21  115.67  3.000
 EVL  C21  C20  C25  118.96  3.000
 EVL  N19  C20  C25  125.36  3.000
 EVL  N7   C5   C4   120.23  3.000
 EVL  C4   C5   C6   118.12  3.000
 EVL  N7   C5   C6   121.57  3.000
 EVL  O39  C22  C23  116.22  3.000
 EVL  C23  C22  C21  120.42  3.000
 EVL  O39  C22  C21  123.35  3.000
 EVL  S8   C4   C5   120.87  3.000
 EVL  C5   C4   C3   121.11  3.000
 EVL  S8   C4   C3   117.88  3.000
 EVL  N19  C15  N16  115.10  3.000
 EVL  N19  C15  N14  120.39  3.000
 EVL  N16  C15  N14  124.50  3.000
 EVL  N7   C13  N16  115.80  3.000
 EVL  N16  C13  N17  125.17  3.000
 EVL  N7   C13  N17  119.03  3.000
 EVL  H10  C28  H9   105.86  3.000
 EVL  H10  C28  C29  112.59  3.000
 EVL  H9   C28  C29  107.77  3.000
 EVL  H10  C28  C27  109.70  3.000
 EVL  H9   C28  C27  109.09  3.000
 EVL  C29  C28  C27  111.59  3.000
 EVL  H12  C30  H11  105.97  3.000
 EVL  H12  C30  C29  108.19  3.000
 EVL  H11  C30  C29  112.64  3.000
 EVL  H12  C30  C31  109.63  3.000
 EVL  H11  C30  C31  109.17  3.000
 EVL  C29  C30  C31  111.08  3.000
 EVL  H14  C27  H13  106.85  3.000
 EVL  H14  C27  N26  109.17  3.000
 EVL  H13  C27  N26  110.66  3.000
 EVL  H14  C27  C28  109.17  3.000
 EVL  H13  C27  C28  109.92  3.000
 EVL  N26  C27  C28  110.96  3.000
 EVL  H16  C31  H15  107.13  3.000
 EVL  H16  C31  N26  112.65  3.000
 EVL  H15  C31  N26  108.32  3.000
 EVL  H16  C31  C30  108.50  3.000
 EVL  H15  C31  C30  109.58  3.000
 EVL  N26  C31  C30  110.58  3.000
 EVL  H18  C33  H17  106.99  3.000
 EVL  H18  C33  N32  110.22  3.000
 EVL  H17  C33  N32  111.47  3.000
 EVL  H18  C33  C34  107.42  3.000
 EVL  H17  C33  C34  109.22  3.000
 EVL  N32  C33  C34  111.34  3.000
 EVL  H20  C37  H19  107.14  3.000
 EVL  H20  C37  N32  111.82  3.000
 EVL  H19  C37  N32  110.27  3.000
 EVL  H20  C37  C36  109.41  3.000
 EVL  H19  C37  C36  107.02  3.000
 EVL  N32  C37  C36  110.99  3.000
 EVL  H22  C34  H21  107.09  3.000
 EVL  H22  C34  N35  109.32  3.000
 EVL  H21  C34  N35  111.48  3.000
 EVL  H22  C34  C33  108.86  3.000
 EVL  H21  C34  C33  108.89  3.000
 EVL  N35  C34  C33  111.10  3.000
 EVL  H24  C36  H23  107.00  3.000
 EVL  H24  C36  N35  111.57  3.000
 EVL  H23  C36  N35  109.24  3.000
 EVL  H24  C36  C37  108.70  3.000
 EVL  H23  C36  C37  108.87  3.000
 EVL  N35  C36  C37  111.34  3.000
 EVL  H25  C29  N32  110.30  3.000
 EVL  H25  C29  C30  109.02  3.000
 EVL  N32  C29  C30  111.00  3.000
 EVL  H25  C29  C28  108.60  3.000
 EVL  N32  C29  C28  112.29  3.000
 EVL  C30  C29  C28  105.47  3.000
 EVL  H28  C41  H27  107.76  3.000
 EVL  H28  C41  H26  108.39  3.000
 EVL  H27  C41  H26  108.29  3.000
 EVL  H28  C41  C10  111.30  3.000
 EVL  H27  C41  C10  109.82  3.000
 EVL  H26  C41  C10  111.16  3.000
 EVL  H31  C38  H30  107.72  3.000
 EVL  H31  C38  H29  107.76  3.000
 EVL  H30  C38  H29  107.83  3.000
 EVL  H31  C38  N35  113.11  3.000
 EVL  H30  C38  N35  110.10  3.000
 EVL  H29  C38  N35  110.14  3.000
 EVL  H34  C40  H33  108.73  3.000
 EVL  H34  C40  H32  108.72  3.000
 EVL  H33  C40  H32  108.74  3.000
 EVL  H34  C40  O39  106.44  3.000
 EVL  H33  C40  O39  112.05  3.000
 EVL  H32  C40  O39  112.04  3.000
 EVL  H36  C10  H35  107.58  3.000
 EVL  H36  C10  N9   108.20  3.000
 EVL  H35  C10  N9   111.34  3.000
 EVL  H36  C10  C41  109.73  3.000
 EVL  H35  C10  C41  110.60  3.000
 EVL  N9   C10  C41  109.34  3.000
 EVL  C15  N14  C18  114.23  3.000
 EVL  C13  N17  C18  113.85  3.000
 EVL  C13  N16  C15  115.24  3.000
 EVL  C31  N26  C27  112.73  3.000
 EVL  C27  N26  C23  113.60  3.000
 EVL  C31  N26  C23  115.69  3.000
 EVL  C29  N32  C37  114.11  3.000
 EVL  C37  N32  C33  109.04  3.000
 EVL  C29  N32  C33  112.49  3.000
 EVL  C38  N35  C36  111.81  3.000
 EVL  C38  N35  C34  111.74  3.000
 EVL  C36  N35  C34  109.44  3.000
 EVL  H40  N7   C13  115.77  3.000
 EVL  H40  N7   C5   116.66  3.000
 EVL  C13  N7   C5   126.87  3.000
 EVL  C40  O39  C22  118.93  3.000
 EVL  O12  S8   O11  118.39  3.000
 EVL  O12  S8   N9   105.98  3.000
 EVL  O11  S8   N9   112.34  3.000
 EVL  N9   S8   C4   101.15  3.000
 EVL  O12  S8   C4   109.94  3.000
 EVL  O11  S8   C4   107.69  3.000
 EVL  H39  N19  C15  113.17  3.000
 EVL  H39  N19  C20  115.34  3.000
 EVL  C15  N19  C20  131.37  3.000
 EVL  H41  N9   S8   109.85  3.000
 EVL  H41  N9   C10  113.11  3.000
 EVL  S8   N9   C10  117.57  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
 EVL  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 EVL  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 EVL  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 EVL  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 EVL  CONST_05  C21  C20  C25  C24     0.00   0.0  0
 EVL  CONST_06  C21  C22  C23  C24     0.00   0.0  0
 EVL  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 EVL  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 EVL  CONST_09  C22  C21  C20  C25     0.00   0.0  0
 EVL  CONST_10  C22  C23  C24  C25     0.00   0.0  0
 EVL  CONST_11  N16  C13  N17  C18     0.00   0.0  0
 EVL  CONST_12  N16  C15  N14  C18     0.00   0.0  0
 EVL  CONST_13  C20  C21  C22  C23     0.00   0.0  0
 EVL  CONST_14  C20  C25  C24  C23     0.00   0.0  0
 EVL  CONST_15  N17  C18  N14  C15     0.00   0.0  0
 EVL  CONST_16  N17  C13  N16  C15     0.00   0.0  0
 EVL  CONST_17  N14  C18  N17  C13     0.00   0.0  0
 EVL  CONST_18  N14  C15  N16  C13     0.00   0.0  0
 EVL  CONST_19  N26  C23  C24  C25   180.00   0.0  0
 EVL  CONST_20  N26  C23  C22  C21   180.00   0.0  0
 EVL  CONST_21  N7   C5   C6   C1    180.00   0.0  0
 EVL  CONST_22  S8   C4   C3   C2    180.00   0.0  0
 EVL  CONST_23  N19  C20  C25  C24   180.00   0.0  0
 EVL  CONST_24  O39  C22  C23  C24   180.00   0.0  0
 EVL  CONST_25  S8   C4   C5   C6    180.00   0.0  0
 EVL  CONST_26  N7   C5   C4   C3    180.00   0.0  0
 EVL  CONST_27  N7   C13  N17  C18   180.00   0.0  0
 EVL  CONST_28  N19  C15  N14  C18   180.00   0.0  0
 EVL  CONST_29  O39  C22  C21  C20   180.00   0.0  0
 EVL  CONST_30  N19  C20  C21  C22   180.00   0.0  0
 EVL  CONST_31  N7   C13  N16  C15   180.00   0.0  0
 EVL  CONST_32  N19  C15  N16  C13   180.00   0.0  0
 EVL  CONST_33  O39  C22  C23  N26     0.00   0.0  0
 EVL  CONST_34  H6   C3   C2   C1    180.00   0.0  0
 EVL  CONST_35  H4   C6   C1   C2    180.00   0.0  0
 EVL  CONST_36  H2   C2   C1   C6    180.00   0.0  0
 EVL  CONST_37  H7   C21  C20  C25   180.00   0.0  0
 EVL  CONST_38  H1   C1   C2   C3    180.00   0.0  0
 EVL  CONST_39  H5   C25  C20  C21   180.00   0.0  0
 EVL  CONST_40  H3   C24  C25  C20   180.00   0.0  0
 EVL  CONST_41  H8   C18  N14  C15   180.00   0.0  0
 EVL  Var_01    C31  N26  C23  C24    25.89  30.0  2
 EVL  Var_02    C30  C31  N26  C23   170.86  30.0  1
 EVL  Var_03    C28  C27  N26  C23  -170.80  30.0  1
 EVL  Var_04    C36  C37  N32  C33   -56.92  30.0  1
 EVL  Var_05    C36  N35  C34  C33    56.71  30.0  1
 EVL  Var_06    C34  C33  N32  C37    57.03  30.0  1
 EVL  Var_07    C34  N35  C36  C37   -56.96  30.0  1
 EVL  Var_08    N26  C27  C28  C29   -57.39  30.0  1
 EVL  Var_09    N26  C31  C30  C29    59.36  30.0  1
 EVL  Var_10    N35  C36  C37  N32    58.12  30.0  1
 EVL  Var_11    N35  C34  C33  N32   -57.95  30.0  1
 EVL  Var_12    C13  N7   C5   C6    -48.03  30.0  1
 EVL  Var_13    C15  N19  C20  C25     9.10  30.0  2
 EVL  Var_14    N14  C15  N19  C20    -2.74  30.0  1
 EVL  Var_15    N17  C13  N7   C5      1.54  30.0  2
 EVL  Var_16    O11  S8   C4   C3     -6.10  30.0  3
 EVL  Var_17    H29  C38  N35  C34    60.17  30.0  3
 EVL  Var_18    C10  N9   S8   C4     72.53  30.0  3
 EVL  Var_19    H32  C40  O39  C22   -61.06  30.0  3
 EVL  Var_20    S8   N9   C10  C41  -171.91  30.0  2
 EVL  Var_21    H26  C41  C10  N9     59.93  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
 EVL  chir_01  C29  C28  C30  N32  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
 EVL  plan-1  C18  0.020
 EVL  plan-1  C15  0.020
 EVL  plan-1  C13  0.020
 EVL  plan-1  N14  0.020
 EVL  plan-1  N17  0.020
 EVL  plan-1  N16  0.020
 EVL  plan-1  N7   0.020
 EVL  plan-1  H8   0.020
 EVL  plan-1  N19  0.020
 EVL  plan-2  C24  0.020
 EVL  plan-2  C25  0.020
 EVL  plan-2  C21  0.020
 EVL  plan-2  C23  0.020
 EVL  plan-2  C20  0.020
 EVL  plan-2  C22  0.020
 EVL  plan-2  N26  0.020
 EVL  plan-2  O39  0.020
 EVL  plan-2  H3   0.020
 EVL  plan-2  H5   0.020
 EVL  plan-2  H7   0.020
 EVL  plan-2  N19  0.020
 EVL  plan-3  C1   0.020
 EVL  plan-3  C2   0.020
 EVL  plan-3  C6   0.020
 EVL  plan-3  C3   0.020
 EVL  plan-3  C5   0.020
 EVL  plan-3  C4   0.020
 EVL  plan-3  N7   0.020
 EVL  plan-3  S8   0.020
 EVL  plan-3  H1   0.020
 EVL  plan-3  H2   0.020
 EVL  plan-3  H4   0.020
 EVL  plan-3  H6   0.020

