# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 01:28:15 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: ~{N}-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)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(N4CCN(C)CC4)c(OCCN5CCOCC5)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
 EVC  EVC  ~{N}-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide  ligand  81  42  .  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_EVC
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
 EVC  C18  C  CR16  0  -0.241   7.2519  -1.5900   2.6612
 EVC  C19  C  CR16  0  -0.252   8.3566  -1.7236   1.8315
 EVC  C12  C  CR16  0  -0.325  -2.7765   2.6349  -0.9125
 EVC  C17  C  CR16  0  -0.271   6.1139  -0.9300   2.2299
 EVC  C13  C  CR16  0  -0.377  -1.3934   2.5377  -0.8472
 EVC  C20  C  CR16  0  -0.242   8.3108  -1.1996   0.5521
 EVC  C9   C  CR16  0  -0.480  -1.6110   0.5506   0.4827
 EVC  C6   C  CR16  0   0.114   2.0026  -1.2910   1.4793
 EVC  C11  C  CR6   0   0.221  -3.6118   1.7168  -0.2880
 EVC  C8   C  CR6   0   0.372  -0.7973   1.4880  -0.1581
 EVC  C16  C  CR6   0   0.420   6.0428  -0.4075   0.9399
 EVC  C10  C  CR6   0   0.401  -2.9924   0.6732   0.4310
 EVC  C21  C  CR6   0  -0.297   7.1618  -0.5569   0.1063
 EVC  C3   C  CR6   0   0.622   1.4765   0.5772   0.3777
 EVC  C1   C  CR6   0   0.597   3.6268   0.0133   0.6979
 EVC  C37  C  C     0  -0.317  -5.7010   0.7391  -1.0344
 EVC  C41  C  C     0  -0.311  -5.5865   3.0930  -0.6207
 EVC  C38  C  C     0  -0.287  -7.1790   0.7590  -0.7025
 EVC  C40  C  C     0  -0.275  -7.0647   3.0958  -0.2746
 EVC  C31  C  CH2   0  -0.298  -6.6896  -3.0342   1.0641
 EVC  C35  C  CH2   0  -0.310  -4.7657  -3.4839  -0.2537
 EVC  C32  C  CH2   0  -0.197  -7.5509  -3.2453  -0.1661
 EVC  C34  C  CH2   0  -0.185  -5.6698  -3.6749  -1.4560
 EVC  C27  C  CH3   0  -0.673   7.2955   3.8210  -0.6179
 EVC  C42  C  CH3   0  -0.516  -9.1830   2.0703  -0.7246
 EVC  C29  C  CH2   0  -0.293  -4.5442  -2.2896   1.8366
 EVC  C26  C  CH2   0  -0.286   7.8524   2.4426  -0.9141
 EVC  C28  C  CH2   0  -0.205  -3.3437  -1.4204   1.5272
 EVC  N2   N  N     0  -0.477   1.0417  -0.5076   1.0282
 EVC  N5   N  N     0  -0.465   3.3018  -1.1043   1.3558
 EVC  N4   N  N     0  -0.503   2.7621   0.8788   0.1899
 EVC  N36  N  NR6   0  -0.497  -5.0126   1.8009  -0.3076
 EVC  N39  N  NR6   0  -0.412  -7.7645   2.0511  -0.9928
 EVC  N30  N  NT    0  -0.405  -5.3742  -2.5579   0.6817
 EVC  N15  N  NH1   0  -0.770   4.9330   0.3098   0.5004
 EVC  O33  O  O2    0  -0.484  -6.9483  -4.1350  -1.0791
 EVC  O14  O  O2    0  -0.460  -3.8206  -0.1711   1.0687
 EVC  S22  S  S     0   1.390   7.1135  -0.0368  -1.5879
 EVC  H1   H  HCR6  0   0.276   7.2794  -1.9871   3.6672
 EVC  H2   H  HCR6  0   0.272   9.2481  -2.2277   2.1772
 EVC  H3   H  HCR6  0   0.266  -3.2030   3.4546  -1.4751
 EVC  H4   H  HCR6  0   0.283   5.2785  -0.8098   2.9026
 EVC  H5   H  HCR6  0   0.263  -0.7843   3.2811  -1.3474
 EVC  H6   H  HCR6  0   0.288   9.1666  -1.2950  -0.1011
 EVC  H7   H  HCR6  0   0.311  -1.1526  -0.2500   1.0392
 EVC  H8   H  HCR6  0   0.269   1.6885  -2.1861   2.0062
 EVC  H9   H  H     0   0.275  -5.3069  -0.2341  -0.7487
 EVC  H10  H  H     0   0.198  -5.5645   0.8610  -2.1204
 EVC  H11  H  H     0   0.202  -5.4696   3.3579  -1.6837
 EVC  H12  H  H     0   0.246  -5.0847   3.8664  -0.0361
 EVC  H13  H  H     0   0.232  -7.6861  -0.0043  -1.2989
 EVC  H14  H  H     0   0.188  -7.3077   0.4752   0.3576
 EVC  H15  H  H     0   0.189  -7.1781   2.9895   0.8186
 EVC  H16  H  H     0   0.235  -7.4889   4.0648  -0.5498
 EVC  H18  H  HCH2  0   0.196  -6.6376  -3.9746   1.6410
 EVC  H19  H  HCH2  0   0.199  -4.5577  -4.4613   0.2173
 EVC  H20  H  HCH2  0   0.243  -3.8096  -3.0915  -0.6064
 EVC  H21  H  HCH2  0   0.236  -8.5133  -3.6722   0.1203
 EVC  H22  H  HCH2  0   0.206  -7.7426  -2.2749  -0.6458
 EVC  H23  H  HCH2  0   0.200  -5.7485  -2.7228  -2.0011
 EVC  H24  H  HCH2  0   0.236  -5.2422  -4.4157  -2.1332
 EVC  H25  H  HCH3  0   0.236   6.4993   3.7724   0.1242
 EVC  H26  H  HCH3  0   0.246   8.0872   4.4600  -0.2290
 EVC  H27  H  HCH3  0   0.237   6.8995   4.2933  -1.5176
 EVC  H28  H  HCH3  0   0.232  -9.6044   3.0382  -1.0012
 EVC  H29  H  HCH3  0   0.232  -9.6851   1.3050  -1.3189
 EVC  H30  H  HCH3  0   0.190  -9.4292   1.8872   0.3332
 EVC  H31  H  HCH2  0   0.207  -4.1732  -3.2150   2.3091
 EVC  H32  H  HCH2  0   0.242  -5.1550  -1.7846   2.5898
 EVC  H33  H  HCH2  0   0.252   8.6798   2.5062  -1.6240
 EVC  H34  H  HCH2  0   0.256   8.2396   2.0004   0.0055
 EVC  H35  H  HCH2  0   0.235  -2.7466  -1.3036   2.4389
 EVC  H36  H  HCH2  0   0.227  -2.6967  -1.8865   0.7764
 EVC  H40  H  HNH1  0   0.411   5.1125   1.0989  -0.1102
 EVC  N7   N  NH1   0  -0.764   0.6011   1.4586  -0.1427
 EVC  N23  N  NC1   0  -0.751   6.7798   1.5790  -1.4195
 EVC  O24  O  OS    0  -0.643   8.4309  -0.2709  -2.1617
 EVC  O25  O  OS    0  -0.649   5.9592  -0.6213  -2.2512
 EVC  H17  H  HCH2  0   0.240  -7.1713  -2.2909   1.7042
 EVC  H39  H  HNH1  0   0.413   1.0482   2.2331  -0.6111
 EVC  H41  H  HNC1  0   0.419   6.3472   1.9332  -2.2703

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
 EVC  C27  C26  single    1.516  0.020  1.516
 EVC  C26  N23  single    1.467  0.020  1.467
 EVC  N23  S22  single    1.659  0.020  1.659
 EVC  O24  S22  double    1.456  0.020  1.456
 EVC  S22  O25  double    1.454  0.020  1.454
 EVC  S22  C21  single    1.773  0.020  1.773
 EVC  N5   C6   aromatic  1.318  0.020  1.318
 EVC  N5   C1   aromatic  1.337  0.020  1.337
 EVC  C21  C20  aromatic  1.390  0.020  1.390
 EVC  C21  C16  aromatic  1.403  0.020  1.403
 EVC  C6   N2   aromatic  1.319  0.020  1.319
 EVC  N15  C1   single    1.354  0.020  1.354
 EVC  N15  C16  single    1.393  0.020  1.393
 EVC  C1   N4   aromatic  1.325  0.020  1.325
 EVC  C20  C19  aromatic  1.383  0.020  1.383
 EVC  N2   C3   aromatic  1.337  0.020  1.337
 EVC  C16  C17  aromatic  1.394  0.020  1.394
 EVC  N4   C3   aromatic  1.334  0.020  1.334
 EVC  C3   N7   single    1.347  0.020  1.347
 EVC  N7   C8   single    1.399  0.020  1.399
 EVC  C19  C18  aromatic  1.388  0.020  1.388
 EVC  C13  C8   aromatic  1.390  0.020  1.390
 EVC  C13  C12  aromatic  1.388  0.020  1.388
 EVC  C8   C9   aromatic  1.397  0.020  1.397
 EVC  C17  C18  aromatic  1.384  0.020  1.384
 EVC  C12  C11  aromatic  1.389  0.020  1.389
 EVC  C9   C10  aromatic  1.388  0.020  1.388
 EVC  C11  C10  aromatic  1.411  0.020  1.411
 EVC  C11  N36  single    1.403  0.020  1.403
 EVC  C10  O14  single    1.344  0.020  1.344
 EVC  C40  C41  single    1.518  0.020  1.518
 EVC  C40  N39  single    1.448  0.020  1.448
 EVC  C37  N36  single    1.459  0.020  1.459
 EVC  C37  C38  single    1.515  0.020  1.515
 EVC  N36  C41  single    1.448  0.020  1.448
 EVC  O14  C28  single    1.414  0.020  1.414
 EVC  N39  C38  single    1.448  0.020  1.448
 EVC  N39  C42  single    1.444  0.020  1.444
 EVC  C28  C29  single    1.514  0.020  1.514
 EVC  C29  N30  single    1.447  0.020  1.447
 EVC  N30  C31  single    1.450  0.020  1.450
 EVC  N30  C35  single    1.450  0.020  1.450
 EVC  C31  C32  single    1.516  0.020  1.516
 EVC  C35  C34  single    1.516  0.020  1.516
 EVC  C32  O33  single    1.410  0.020  1.410
 EVC  C34  O33  single    1.410  0.020  1.410
 EVC  C18  H1   single    0.930  0.020  1.080
 EVC  C19  H2   single    0.930  0.020  1.080
 EVC  C12  H3   single    0.930  0.020  1.080
 EVC  C17  H4   single    0.930  0.020  1.080
 EVC  C13  H5   single    0.930  0.020  1.080
 EVC  C20  H6   single    0.930  0.020  1.080
 EVC  C9   H7   single    0.930  0.020  1.080
 EVC  C6   H8   single    0.930  0.020  1.080
 EVC  C37  H9   single    0.970  0.020  1.090
 EVC  C37  H10  single    0.970  0.020  1.090
 EVC  C41  H11  single    0.970  0.020  1.090
 EVC  C41  H12  single    0.970  0.020  1.090
 EVC  C38  H13  single    0.970  0.020  1.090
 EVC  C38  H14  single    0.970  0.020  1.090
 EVC  C40  H15  single    0.970  0.020  1.090
 EVC  C40  H16  single    0.970  0.020  1.090
 EVC  C31  H17  single    0.970  0.020  1.090
 EVC  C31  H18  single    0.970  0.020  1.090
 EVC  C35  H19  single    0.970  0.020  1.090
 EVC  C35  H20  single    0.970  0.020  1.090
 EVC  C32  H21  single    0.970  0.020  1.090
 EVC  C32  H22  single    0.970  0.020  1.090
 EVC  C34  H23  single    0.970  0.020  1.090
 EVC  C34  H24  single    0.970  0.020  1.090
 EVC  C27  H25  single    0.970  0.020  1.090
 EVC  C27  H26  single    0.970  0.020  1.090
 EVC  C27  H27  single    0.970  0.020  1.090
 EVC  C42  H28  single    0.970  0.020  1.090
 EVC  C42  H29  single    0.970  0.020  1.090
 EVC  C42  H30  single    0.970  0.020  1.090
 EVC  C29  H31  single    0.970  0.020  1.090
 EVC  C29  H32  single    0.970  0.020  1.090
 EVC  C26  H33  single    0.970  0.020  1.090
 EVC  C26  H34  single    0.970  0.020  1.090
 EVC  C28  H35  single    0.970  0.020  1.090
 EVC  C28  H36  single    0.970  0.020  1.090
 EVC  N7   H39  single    0.860  0.020  1.020
 EVC  N15  H40  single    0.860  0.020  1.020
 EVC  N23  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
 EVC  H1   C18  C17  119.05  3.000
 EVC  H1   C18  C19  120.02  3.000
 EVC  C17  C18  C19  120.92  3.000
 EVC  H2   C19  C20  119.98  3.000
 EVC  H2   C19  C18  120.68  3.000
 EVC  C20  C19  C18  119.34  3.000
 EVC  H3   C12  C11  119.83  3.000
 EVC  H3   C12  C13  118.06  3.000
 EVC  C11  C12  C13  122.12  3.000
 EVC  H4   C17  C16  119.72  3.000
 EVC  H4   C17  C18  119.68  3.000
 EVC  C16  C17  C18  120.60  3.000
 EVC  H5   C13  C8   120.39  3.000
 EVC  H5   C13  C12  119.37  3.000
 EVC  C8   C13  C12  120.23  3.000
 EVC  H6   C20  C21  120.10  3.000
 EVC  H6   C20  C19  119.96  3.000
 EVC  C21  C20  C19  119.94  3.000
 EVC  H7   C9   C10  120.55  3.000
 EVC  H7   C9   C8   119.20  3.000
 EVC  C10  C9   C8   120.23  3.000
 EVC  H8   C6   N5   116.59  3.000
 EVC  H8   C6   N2   116.42  3.000
 EVC  N5   C6   N2   126.99  3.000
 EVC  N36  C11  C10  119.32  3.000
 EVC  N36  C11  C12  123.66  3.000
 EVC  C10  C11  C12  117.00  3.000
 EVC  N7   C8   C9   124.27  3.000
 EVC  C9   C8   C13  118.97  3.000
 EVC  N7   C8   C13  116.75  3.000
 EVC  N15  C16  C21  120.19  3.000
 EVC  N15  C16  C17  121.73  3.000
 EVC  C21  C16  C17  117.99  3.000
 EVC  O14  C10  C11  115.86  3.000
 EVC  O14  C10  C9   122.71  3.000
 EVC  C11  C10  C9   121.43  3.000
 EVC  S22  C21  C16  120.98  3.000
 EVC  C16  C21  C20  121.19  3.000
 EVC  S22  C21  C20  117.69  3.000
 EVC  N7   C3   N4   115.09  3.000
 EVC  N7   C3   N2   120.49  3.000
 EVC  N4   C3   N2   124.42  3.000
 EVC  N15  C1   N4   115.51  3.000
 EVC  N4   C1   N5   125.18  3.000
 EVC  N15  C1   N5   119.30  3.000
 EVC  H10  C37  H9   108.24  3.000
 EVC  H10  C37  N36  110.62  3.000
 EVC  H9   C37  N36  110.44  3.000
 EVC  H10  C37  C38  109.60  3.000
 EVC  H9   C37  C38  107.91  3.000
 EVC  N36  C37  C38  109.97  3.000
 EVC  H12  C41  H11  107.31  3.000
 EVC  H12  C41  N36  109.52  3.000
 EVC  H11  C41  N36  112.40  3.000
 EVC  H12  C41  C40  108.92  3.000
 EVC  H11  C41  C40  108.84  3.000
 EVC  N36  C41  C40  109.77  3.000
 EVC  H14  C38  H13  106.86  3.000
 EVC  H14  C38  N39  111.99  3.000
 EVC  H13  C38  N39  109.03  3.000
 EVC  H14  C38  C37  108.69  3.000
 EVC  H13  C38  C37  108.89  3.000
 EVC  N39  C38  C37  111.24  3.000
 EVC  H16  C40  H15  107.14  3.000
 EVC  H16  C40  N39  109.10  3.000
 EVC  H15  C40  N39  111.84  3.000
 EVC  H16  C40  C41  108.79  3.000
 EVC  H15  C40  C41  109.00  3.000
 EVC  N39  C40  C41  110.86  3.000
 EVC  H18  C31  H17  107.08  3.000
 EVC  H18  C31  N30  112.01  3.000
 EVC  H17  C31  N30  109.32  3.000
 EVC  H18  C31  C32  109.38  3.000
 EVC  H17  C31  C32  108.63  3.000
 EVC  N30  C31  C32  110.30  3.000
 EVC  H20  C35  H19  106.91  3.000
 EVC  H20  C35  N30  110.26  3.000
 EVC  H19  C35  N30  111.65  3.000
 EVC  H20  C35  C34  108.13  3.000
 EVC  H19  C35  C34  109.81  3.000
 EVC  N30  C35  C34  109.98  3.000
 EVC  H22  C32  H21  107.82  3.000
 EVC  H22  C32  O33  110.42  3.000
 EVC  H21  C32  O33  107.46  3.000
 EVC  H22  C32  C31  109.28  3.000
 EVC  H21  C32  C31  110.03  3.000
 EVC  O33  C32  C31  111.74  3.000
 EVC  H24  C34  H23  107.95  3.000
 EVC  H24  C34  O33  107.44  3.000
 EVC  H23  C34  O33  110.49  3.000
 EVC  H24  C34  C35  110.12  3.000
 EVC  H23  C34  C35  109.06  3.000
 EVC  O33  C34  C35  111.70  3.000
 EVC  H27  C27  H26  107.73  3.000
 EVC  H27  C27  H25  108.41  3.000
 EVC  H26  C27  H25  108.31  3.000
 EVC  H27  C27  C26  111.47  3.000
 EVC  H26  C27  C26  109.64  3.000
 EVC  H25  C27  C26  111.16  3.000
 EVC  H30  C42  H29  107.68  3.000
 EVC  H30  C42  H28  107.73  3.000
 EVC  H29  C42  H28  107.83  3.000
 EVC  H30  C42  N39  113.32  3.000
 EVC  H29  C42  N39  109.97  3.000
 EVC  H28  C42  N39  110.12  3.000
 EVC  H32  C29  H31  106.28  3.000
 EVC  H32  C29  N30  108.36  3.000
 EVC  H31  C29  N30  112.27  3.000
 EVC  H32  C29  C28  108.58  3.000
 EVC  H31  C29  C28  107.60  3.000
 EVC  N30  C29  C28  113.46  3.000
 EVC  H34  C26  H33  107.61  3.000
 EVC  H34  C26  N23  108.13  3.000
 EVC  H33  C26  N23  111.36  3.000
 EVC  H34  C26  C27  109.52  3.000
 EVC  H33  C26  C27  110.64  3.000
 EVC  N23  C26  C27  109.51  3.000
 EVC  H36  C28  H35  107.08  3.000
 EVC  H36  C28  O14  110.67  3.000
 EVC  H35  C28  O14  111.06  3.000
 EVC  H36  C28  C29  111.36  3.000
 EVC  H35  C28  C29  108.85  3.000
 EVC  O14  C28  C29  107.82  3.000
 EVC  C3   N2   C6   114.27  3.000
 EVC  C1   N5   C6   113.83  3.000
 EVC  C1   N4   C3   115.30  3.000
 EVC  C41  N36  C37  110.76  3.000
 EVC  C41  N36  C11  116.88  3.000
 EVC  C37  N36  C11  115.74  3.000
 EVC  C42  N39  C40  111.91  3.000
 EVC  C42  N39  C38  111.83  3.000
 EVC  C40  N39  C38  110.42  3.000
 EVC  C29  N30  C35  113.11  3.000
 EVC  C35  N30  C31  109.94  3.000
 EVC  C29  N30  C31  111.75  3.000
 EVC  H40  N15  C1   115.42  3.000
 EVC  H40  N15  C16  116.73  3.000
 EVC  C1   N15  C16  127.59  3.000
 EVC  C34  O33  C32  110.77  3.000
 EVC  C28  O14  C10  120.08  3.000
 EVC  O25  S22  O24  118.29  3.000
 EVC  O25  S22  N23  106.15  3.000
 EVC  O24  S22  N23  112.25  3.000
 EVC  O25  S22  C21  109.85  3.000
 EVC  O24  S22  C21  107.75  3.000
 EVC  N23  S22  C21  101.20  3.000
 EVC  H39  N7   C3   113.17  3.000
 EVC  H39  N7   C8   114.93  3.000
 EVC  C3   N7   C8   131.90  3.000
 EVC  H41  N23  S22  109.85  3.000
 EVC  H41  N23  C26  113.20  3.000
 EVC  S22  N23  C26  117.48  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
 EVC  CONST_01  C21  C20  C19  C18     0.00   0.0  0
 EVC  CONST_02  C21  C16  C17  C18     0.00   0.0  0
 EVC  CONST_03  C16  C21  C20  C19     0.00   0.0  0
 EVC  CONST_04  C16  C17  C18  C19     0.00   0.0  0
 EVC  CONST_05  C9   C8   C13  C12     0.00   0.0  0
 EVC  CONST_06  C9   C10  C11  C12     0.00   0.0  0
 EVC  CONST_07  C20  C21  C16  C17     0.00   0.0  0
 EVC  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 EVC  CONST_09  C10  C9   C8   C13     0.00   0.0  0
 EVC  CONST_10  C10  C11  C12  C13     0.00   0.0  0
 EVC  CONST_11  N4   C1   N5   C6      0.00   0.0  0
 EVC  CONST_12  N4   C3   N2   C6      0.00   0.0  0
 EVC  CONST_13  C8   C13  C12  C11     0.00   0.0  0
 EVC  CONST_14  C8   C9   C10  C11     0.00   0.0  0
 EVC  CONST_15  N5   C6   N2   C3      0.00   0.0  0
 EVC  CONST_16  N5   C1   N4   C3      0.00   0.0  0
 EVC  CONST_17  N2   C6   N5   C1      0.00   0.0  0
 EVC  CONST_18  N2   C3   N4   C1      0.00   0.0  0
 EVC  CONST_19  N36  C11  C12  C13   180.00   0.0  0
 EVC  CONST_20  N36  C11  C10  C9    180.00   0.0  0
 EVC  CONST_21  N15  C16  C17  C18   180.00   0.0  0
 EVC  CONST_22  S22  C21  C20  C19   180.00   0.0  0
 EVC  CONST_23  N7   C8   C13  C12   180.00   0.0  0
 EVC  CONST_24  O14  C10  C11  C12   180.00   0.0  0
 EVC  CONST_25  S22  C21  C16  C17   180.00   0.0  0
 EVC  CONST_26  N15  C16  C21  C20   180.00   0.0  0
 EVC  CONST_27  N15  C1   N5   C6    180.00   0.0  0
 EVC  CONST_28  N7   C3   N2   C6    180.00   0.0  0
 EVC  CONST_29  O14  C10  C9   C8    180.00   0.0  0
 EVC  CONST_30  N7   C8   C9   C10   180.00   0.0  0
 EVC  CONST_31  N15  C1   N4   C3    180.00   0.0  0
 EVC  CONST_32  N7   C3   N4   C1    180.00   0.0  0
 EVC  CONST_33  O14  C10  C11  N36     0.00   0.0  0
 EVC  CONST_34  H6   C20  C19  C18   180.00   0.0  0
 EVC  CONST_35  H4   C17  C18  C19   180.00   0.0  0
 EVC  CONST_36  H2   C19  C18  C17   180.00   0.0  0
 EVC  CONST_37  H7   C9   C8   C13   180.00   0.0  0
 EVC  CONST_38  H1   C18  C19  C20   180.00   0.0  0
 EVC  CONST_39  H5   C13  C8   C9    180.00   0.0  0
 EVC  CONST_40  H3   C12  C13  C8    180.00   0.0  0
 EVC  CONST_41  H8   C6   N2   C3    180.00   0.0  0
 EVC  Var_01    C37  N36  C11  C12   113.57  30.0  2
 EVC  Var_02    C38  C37  N36  C11   166.48  30.0  1
 EVC  Var_03    C40  C41  N36  C11  -166.39  30.0  1
 EVC  Var_04    C40  N39  C38  C37   -56.69  30.0  1
 EVC  Var_05    C38  N39  C40  C41    57.24  30.0  1
 EVC  Var_06    C34  C35  N30  C31    56.35  30.0  1
 EVC  Var_07    C32  C31  N30  C35   -56.07  30.0  1
 EVC  Var_08    N39  C38  C37  N36    56.59  30.0  1
 EVC  Var_09    N39  C40  C41  N36   -58.05  30.0  1
 EVC  Var_10    O33  C32  C31  N30    56.60  30.0  1
 EVC  Var_11    O33  C34  C35  N30   -57.37  30.0  1
 EVC  Var_12    C1   N15  C16  C17   -43.52  30.0  2
 EVC  Var_13    C3   N7   C8   C13  -177.27  30.0  3
 EVC  Var_14    N2   C3   N7   C8     -0.33  30.0  1
 EVC  Var_15    N5   C1   N15  C16    -1.89  30.0  2
 EVC  Var_16    H23  C34  O33  C32   -64.29  30.0  1
 EVC  Var_17    H21  C32  O33  C34  -177.65  30.0  1
 EVC  Var_18    N23  S22  C21  C20  -124.66  30.0  1
 EVC  Var_19    C28  C29  N30  C31  -162.83  30.0  1
 EVC  Var_20    H28  C42  N39  C38  -177.07  30.0  3
 EVC  Var_21    C29  C28  O14  C10  -164.29  30.0  3
 EVC  Var_22    C26  N23  S22  C21    72.19  30.0  2
 EVC  Var_23    O14  C28  C29  N30    61.98  30.0  2
 EVC  Var_24    S22  N23  C26  C27  -170.84  30.0  3
 EVC  Var_25    H25  C27  C26  N23    59.47  30.0  3

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
 EVC  plan-1  C12  0.020
 EVC  plan-1  C13  0.020
 EVC  plan-1  C9   0.020
 EVC  plan-1  C11  0.020
 EVC  plan-1  C8   0.020
 EVC  plan-1  C10  0.020
 EVC  plan-1  N36  0.020
 EVC  plan-1  O14  0.020
 EVC  plan-1  H3   0.020
 EVC  plan-1  H5   0.020
 EVC  plan-1  H7   0.020
 EVC  plan-1  N7   0.020
 EVC  plan-2  C18  0.020
 EVC  plan-2  C19  0.020
 EVC  plan-2  C17  0.020
 EVC  plan-2  C20  0.020
 EVC  plan-2  C16  0.020
 EVC  plan-2  C21  0.020
 EVC  plan-2  N15  0.020
 EVC  plan-2  S22  0.020
 EVC  plan-2  H1   0.020
 EVC  plan-2  H2   0.020
 EVC  plan-2  H4   0.020
 EVC  plan-2  H6   0.020
 EVC  plan-3  C6   0.020
 EVC  plan-3  C3   0.020
 EVC  plan-3  C1   0.020
 EVC  plan-3  N2   0.020
 EVC  plan-3  N5   0.020
 EVC  plan-3  N4   0.020
 EVC  plan-3  N15  0.020
 EVC  plan-3  H8   0.020
 EVC  plan-3  N7   0.020

