# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 09:26:23 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CC[C@H](CC1)Nc2nccc(n2)c3cccnc3Oc4ccc(N[S](=O)(=O)c5ccccc5)c6ccccc46
#
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
 3EL  3EL  N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide  ligand  71  41  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3EL
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
 3EL  C21  C  CH2   0  -0.440  -6.1200  -1.2945   0.7858
 3EL  C22  C  CH2   0  -0.441  -7.4585  -1.9796   1.0369
 3EL  C23  C  CH1   0  -0.052  -7.7081  -3.0983   0.0317
 3EL  N6   N  NH2   0  -0.806  -9.0156  -3.6955   0.2655
 3EL  C24  C  CH2   0  -0.439  -7.6391  -2.5403  -1.3853
 3EL  C25  C  CH2   0  -0.459  -6.3088  -1.8480  -1.6568
 3EL  C20  C  CH1   0  -0.034  -6.0428  -0.7426  -0.6386
 3EL  N5   N  NH1   0  -0.673  -4.7633  -0.1314  -0.9281
 3EL  C15  C  CR6   0   0.585  -4.3654   1.0793  -0.5012
 3EL  N3   N  N     0  -0.464  -3.1084   1.4284  -0.8072
 3EL  N4   N  N     0  -0.462  -5.2403   1.8394   0.1684
 3EL  C14  C  CR16  0  -0.011  -4.8027   3.0264   0.5546
 3EL  C13  C  CR16  0  -0.400  -3.5212   3.4841   0.3057
 3EL  C12  C  CR6   0   0.265  -2.6918   2.6155  -0.4027
 3EL  C7   C  CR6   0  -0.099  -1.3142   3.0145  -0.7562
 3EL  C8   C  CR16  0  -0.174  -1.0482   4.2823  -1.2514
 3EL  C9   C  CR16  0  -0.338   0.2438   4.6370  -1.6182
 3EL  C10  C  CR16  0  -0.056   1.2372   3.6898  -1.4698
 3EL  N2   N  N     0  -0.417   1.0120   2.4745  -0.9781
 3EL  C11  C  CR6   0   0.492  -0.2108   2.1551  -0.6325
 3EL  O1   O  O2    0  -0.506  -0.4257   0.9431  -0.0810
 3EL  C3   C  CR6   0   0.333   0.6060   0.0394  -0.0686
 3EL  C4   C  CR16  0  -0.341   0.7721  -0.8023  -1.1281
 3EL  C5   C  CR16  0  -0.269   1.8160  -1.7410  -1.1137
 3EL  C1   C  CR66  0   0.043   1.4366  -0.0294   1.0742
 3EL  C19  C  CR16  0  -0.301   1.2576   0.8280   2.1841
 3EL  C18  C  CR16  0  -0.254   2.0954   0.7532   3.2617
 3EL  C17  C  CR16  0  -0.236   3.1428  -0.1871   3.2800
 3EL  C16  C  CR16  0  -0.307   3.3329  -1.0327   2.2229
 3EL  C2   C  CR66  0   0.151   2.4912  -0.9799   1.0885
 3EL  C6   C  CR6   0   0.189   2.6733  -1.8182  -0.0487
 3EL  N1   N  NC1   0  -0.812   3.7819  -2.6981  -0.1383
 3EL  S1   S  S     0   1.361   5.1239  -2.1567  -0.9718
 3EL  O2   O  OS    0  -0.650   6.1333  -3.1851  -0.7913
 3EL  O3   O  OS    0  -0.640   4.6785  -1.7944  -2.3042
 3EL  C26  C  CR6   0  -0.201   5.6325  -0.6768  -0.1491
 3EL  C27  C  CR16  0  -0.238   6.6128  -0.7471   0.8321
 3EL  C28  C  CR16  0  -0.240   6.9366   0.4011   1.5382
 3EL  C29  C  CR16  0  -0.233   6.2768   1.5936   1.2717
 3EL  C30  C  CR16  0  -0.227   5.2992   1.6492   0.2873
 3EL  C31  C  CR16  0  -0.214   4.9724   0.5131  -0.4351
 3EL  H1   H  HCH2  0   0.239  -5.9693  -0.4857   1.5035
 3EL  H2   H  HCH2  0   0.213  -5.3035  -2.0103   0.9332
 3EL  H3   H  HCH2  0   0.231  -7.4883  -2.3761   2.0560
 3EL  H4   H  HCH2  0   0.213  -8.2730  -1.2510   0.9586
 3EL  H5   H  HCH1  0   0.187  -6.8893  -3.8302   0.1408
 3EL  H6   H  HNH2  0   0.340  -9.1582  -4.4574  -0.3870
 3EL  H7   H  HNH2  0   0.340  -9.0290  -4.1217   1.1847
 3EL  H9   H  HCH2  0   0.234  -7.7909  -3.3426  -2.1131
 3EL  H10  H  HCH2  0   0.215  -8.4605  -1.8283  -1.5234
 3EL  H11  H  HCH2  0   0.221  -5.4957  -2.5821  -1.6112
 3EL  H12  H  HCH2  0   0.244  -6.3002  -1.4307  -2.6666
 3EL  H13  H  HCH1  0   0.232  -6.8155   0.0246  -0.7528
 3EL  H14  H  HNH1  0   0.385  -4.0526  -0.6967  -1.3646
 3EL  H15  H  HCR6  0   0.268  -5.5074   3.6450   1.1003
 3EL  H16  H  HCR6  0   0.271  -3.1884   4.4493   0.6572
 3EL  H17  H  HCR6  0   0.278  -1.8591   4.9891  -1.3736
 3EL  H18  H  HCR6  0   0.274   0.4670   5.6159  -2.0170
 3EL  H19  H  HCR6  0   0.270   2.2600   3.9101  -1.7523
 3EL  H20  H  HCR6  0   0.276   0.1107  -0.7431  -1.9825
 3EL  H21  H  HCR6  0   0.274   1.9513  -2.4001  -1.9594
 3EL  H22  H  HCR6  0   0.255   0.4495   1.5465   2.1835
 3EL  H23  H  HCR6  0   0.262   1.9520   1.4152   4.1054
 3EL  H24  H  HCR6  0   0.262   3.8021  -0.2409   4.1361
 3EL  H25  H  HCR6  0   0.238   4.1438  -1.7455   2.2684
 3EL  H26  H  HNC1  0   0.421   4.0372  -3.1985   0.7069
 3EL  H27  H  HCR6  0   0.284   7.1198  -1.6779   1.0482
 3EL  H28  H  HCR6  0   0.272   7.7033   0.3619   2.2997
 3EL  H29  H  HCR6  0   0.271   6.5279   2.4843   1.8322
 3EL  H30  H  HCR6  0   0.264   4.7871   2.5793   0.0815
 3EL  H31  H  HCR6  0   0.283   4.2075   0.5627  -1.1979

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
 3EL  C17  C18  aromatic  1.408  0.020  1.408
 3EL  C17  C16  aromatic  1.367  0.020  1.367
 3EL  C18  C19  aromatic  1.367  0.020  1.367
 3EL  C16  C2   aromatic  1.414  0.020  1.414
 3EL  C19  C1   aromatic  1.414  0.020  1.414
 3EL  O3   S1   double    1.451  0.020  1.451
 3EL  O2   S1   double    1.452  0.020  1.452
 3EL  C2   C1   aromatic  1.420  0.020  1.420
 3EL  C2   C6   aromatic  1.424  0.020  1.424
 3EL  S1   N1   single    1.670  0.020  1.670
 3EL  S1   C26  single    1.768  0.020  1.768
 3EL  C1   C3   aromatic  1.414  0.020  1.414
 3EL  N1   C6   single    1.418  0.020  1.418
 3EL  C6   C5   aromatic  1.369  0.020  1.369
 3EL  C31  C26  aromatic  1.390  0.020  1.390
 3EL  C31  C30  aromatic  1.385  0.020  1.385
 3EL  C26  C27  aromatic  1.389  0.020  1.389
 3EL  C3   O1   single    1.372  0.020  1.372
 3EL  C3   C4   aromatic  1.363  0.020  1.363
 3EL  O1   C11  single    1.349  0.020  1.349
 3EL  C14  C13  aromatic  1.383  0.020  1.383
 3EL  C14  N4   aromatic  1.323  0.020  1.323
 3EL  C13  C12  aromatic  1.394  0.020  1.394
 3EL  N4   C15  aromatic  1.338  0.020  1.338
 3EL  C30  C29  aromatic  1.388  0.020  1.388
 3EL  C11  N2   aromatic  1.310  0.020  1.310
 3EL  C11  C7   aromatic  1.404  0.020  1.404
 3EL  C5   C4   aromatic  1.404  0.020  1.404
 3EL  C12  C7   single    1.477  0.020  1.477
 3EL  C12  N3   aromatic  1.322  0.020  1.322
 3EL  N2   C10  aromatic  1.330  0.020  1.330
 3EL  C15  N3   aromatic  1.340  0.020  1.340
 3EL  C15  N5   single    1.344  0.020  1.344
 3EL  C7   C8   aromatic  1.387  0.020  1.387
 3EL  N5   C20  single    1.447  0.020  1.447
 3EL  C27  C28  aromatic  1.386  0.020  1.386
 3EL  C10  C9   aromatic  1.381  0.020  1.381
 3EL  C25  C20  single    1.526  0.020  1.526
 3EL  C25  C24  single    1.524  0.020  1.524
 3EL  C8   C9   aromatic  1.389  0.020  1.389
 3EL  C20  C21  single    1.529  0.020  1.529
 3EL  C29  C28  aromatic  1.389  0.020  1.389
 3EL  C24  C23  single    1.524  0.020  1.524
 3EL  C21  C22  single    1.524  0.020  1.524
 3EL  C23  C22  single    1.525  0.020  1.525
 3EL  C23  N6   single    1.456  0.020  1.456
 3EL  C21  H1   single    0.970  0.020  1.090
 3EL  C21  H2   single    0.970  0.020  1.090
 3EL  C22  H3   single    0.970  0.020  1.090
 3EL  C22  H4   single    0.970  0.020  1.090
 3EL  C23  H5   single    0.970  0.020  1.090
 3EL  N6   H6   single    0.890  0.020  1.040
 3EL  N6   H7   single    0.890  0.020  1.040
 3EL  C24  H9   single    0.970  0.020  1.090
 3EL  C24  H10  single    0.970  0.020  1.090
 3EL  C25  H11  single    0.970  0.020  1.090
 3EL  C25  H12  single    0.970  0.020  1.090
 3EL  C20  H13  single    0.970  0.020  1.090
 3EL  N5   H14  single    0.860  0.020  1.020
 3EL  C14  H15  single    0.930  0.020  1.080
 3EL  C13  H16  single    0.930  0.020  1.080
 3EL  C8   H17  single    0.930  0.020  1.080
 3EL  C9   H18  single    0.930  0.020  1.080
 3EL  C10  H19  single    0.930  0.020  1.080
 3EL  C4   H20  single    0.930  0.020  1.080
 3EL  C5   H21  single    0.930  0.020  1.080
 3EL  C19  H22  single    0.930  0.020  1.080
 3EL  C18  H23  single    0.930  0.020  1.080
 3EL  C17  H24  single    0.930  0.020  1.080
 3EL  C16  H25  single    0.930  0.020  1.080
 3EL  N1   H26  single    0.890  0.020  1.040
 3EL  C27  H27  single    0.930  0.020  1.080
 3EL  C28  H28  single    0.930  0.020  1.080
 3EL  C29  H29  single    0.930  0.020  1.080
 3EL  C30  H30  single    0.930  0.020  1.080
 3EL  C31  H31  single    0.930  0.020  1.080

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
 3EL  H2   C21  H1   107.01  3.000
 3EL  H2   C21  C20  108.87  3.000
 3EL  H1   C21  C20  109.75  3.000
 3EL  H2   C21  C22  109.79  3.000
 3EL  H1   C21  C22  110.23  3.000
 3EL  C20  C21  C22  111.09  3.000
 3EL  H4   C22  H3   106.70  3.000
 3EL  H4   C22  C23  108.62  3.000
 3EL  H3   C22  C23  110.11  3.000
 3EL  H4   C22  C21  110.00  3.000
 3EL  H3   C22  C21  109.89  3.000
 3EL  C23  C22  C21  111.40  3.000
 3EL  H5   C23  C24  107.52  3.000
 3EL  H5   C23  N6   112.23  3.000
 3EL  C24  C23  N6   109.88  3.000
 3EL  H5   C23  C22  107.46  3.000
 3EL  N6   C23  C22  110.00  3.000
 3EL  C24  C23  C22  109.68  3.000
 3EL  H7   N6   H6   105.43  3.000
 3EL  H7   N6   C23  109.27  3.000
 3EL  H6   N6   C23  109.34  3.000
 3EL  H10  C24  H9   106.78  3.000
 3EL  H10  C24  C25  109.67  3.000
 3EL  H9   C24  C25  109.62  3.000
 3EL  H10  C24  C23  108.73  3.000
 3EL  H9   C24  C23  110.10  3.000
 3EL  C25  C24  C23  111.80  3.000
 3EL  H12  C25  H11  106.76  3.000
 3EL  H12  C25  C20  109.79  3.000
 3EL  H11  C25  C20  109.14  3.000
 3EL  H12  C25  C24  110.19  3.000
 3EL  H11  C25  C24  109.62  3.000
 3EL  C20  C25  C24  111.24  3.000
 3EL  H13  C20  N5   107.88  3.000
 3EL  H13  C20  C25  108.36  3.000
 3EL  N5   C20  C25  109.06  3.000
 3EL  H13  C20  C21  108.32  3.000
 3EL  C25  C20  C21  110.56  3.000
 3EL  N5   C20  C21  112.54  3.000
 3EL  H14  N5   C15  115.73  3.000
 3EL  H14  N5   C20  118.25  3.000
 3EL  C15  N5   C20  125.36  3.000
 3EL  N4   C15  N3   125.42  3.000
 3EL  N3   C15  N5   116.09  3.000
 3EL  N4   C15  N5   118.48  3.000
 3EL  C12  N3   C15  117.38  3.000
 3EL  C14  N4   C15  116.06  3.000
 3EL  H15  C14  C13  120.24  3.000
 3EL  H15  C14  N4   116.33  3.000
 3EL  C13  C14  N4   123.42  3.000
 3EL  H16  C13  C12  122.61  3.000
 3EL  H16  C13  C14  121.51  3.000
 3EL  C12  C13  C14  115.87  3.000
 3EL  C7   C12  C13  120.54  3.000
 3EL  C7   C12  N3   117.61  3.000
 3EL  C13  C12  N3   121.84  3.000
 3EL  C11  C7   C8   116.12  3.000
 3EL  C8   C7   C12  120.75  3.000
 3EL  C11  C7   C12  123.13  3.000
 3EL  H17  C8   C9   120.01  3.000
 3EL  H17  C8   C7   119.57  3.000
 3EL  C9   C8   C7   120.41  3.000
 3EL  H18  C9   C10  120.84  3.000
 3EL  H18  C9   C8   121.40  3.000
 3EL  C10  C9   C8   117.75  3.000
 3EL  H19  C10  N2   116.22  3.000
 3EL  H19  C10  C9   120.77  3.000
 3EL  N2   C10  C9   123.01  3.000
 3EL  C11  N2   C10  118.57  3.000
 3EL  O1   C11  N2   118.40  3.000
 3EL  N2   C11  C7   124.12  3.000
 3EL  O1   C11  C7   117.45  3.000
 3EL  C3   O1   C11  118.42  3.000
 3EL  C1   C3   C4   121.76  3.000
 3EL  C4   C3   O1   119.43  3.000
 3EL  C1   C3   O1   118.76  3.000
 3EL  H20  C4   C5   119.95  3.000
 3EL  H20  C4   C3   120.35  3.000
 3EL  C5   C4   C3   119.70  3.000
 3EL  H21  C5   C6   119.73  3.000
 3EL  H21  C5   C4   119.52  3.000
 3EL  C6   C5   C4   120.74  3.000
 3EL  C2   C1   C19  119.48  3.000
 3EL  C2   C1   C3   118.48  3.000
 3EL  C19  C1   C3   122.03  3.000
 3EL  H22  C19  C18  119.65  3.000
 3EL  H22  C19  C1   119.81  3.000
 3EL  C18  C19  C1   120.53  3.000
 3EL  H23  C18  C17  119.82  3.000
 3EL  H23  C18  C19  120.00  3.000
 3EL  C17  C18  C19  120.19  3.000
 3EL  H24  C17  C16  119.77  3.000
 3EL  H24  C17  C18  119.80  3.000
 3EL  C16  C17  C18  120.44  3.000
 3EL  H25  C16  C2   120.35  3.000
 3EL  H25  C16  C17  118.67  3.000
 3EL  C2   C16  C17  120.98  3.000
 3EL  C6   C2   C16  122.86  3.000
 3EL  C6   C2   C1   118.74  3.000
 3EL  C16  C2   C1   118.38  3.000
 3EL  N1   C6   C2   121.03  3.000
 3EL  N1   C6   C5   118.38  3.000
 3EL  C2   C6   C5   120.51  3.000
 3EL  H26  N1   S1   111.93  3.000
 3EL  H26  N1   C6   116.74  3.000
 3EL  S1   N1   C6   117.29  3.000
 3EL  C26  S1   O3   107.86  3.000
 3EL  C26  S1   O2   109.57  3.000
 3EL  O3   S1   O2   120.29  3.000
 3EL  C26  S1   N1   105.68  3.000
 3EL  O2   S1   N1   105.48  3.000
 3EL  O3   S1   N1   107.01  3.000
 3EL  C31  C26  C27  121.58  3.000
 3EL  C27  C26  S1   119.31  3.000
 3EL  C31  C26  S1   118.95  3.000
 3EL  H27  C27  C28  120.10  3.000
 3EL  H27  C27  C26  121.03  3.000
 3EL  C28  C27  C26  118.87  3.000
 3EL  H28  C28  C29  120.21  3.000
 3EL  H28  C28  C27  119.62  3.000
 3EL  C29  C28  C27  120.17  3.000
 3EL  H29  C29  C30  119.85  3.000
 3EL  H29  C29  C28  119.82  3.000
 3EL  C30  C29  C28  120.33  3.000
 3EL  H30  C30  C31  119.62  3.000
 3EL  H30  C30  C29  120.18  3.000
 3EL  C31  C30  C29  120.19  3.000
 3EL  H31  C31  C30  119.80  3.000
 3EL  H31  C31  C26  121.35  3.000
 3EL  C30  C31  C26  118.85  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
 3EL  CONST_01  C13  C14  N4   C15    0.00   0.0  0
 3EL  CONST_02  C13  C12  N3   C15    0.00   0.0  0
 3EL  CONST_03  C7   C12  N3   C15  180.00   0.0  0
 3EL  CONST_04  C14  C13  C12  N3     0.00   0.0  0
 3EL  CONST_07  C14  N4   C15  N3     0.00   0.0  0
 3EL  CONST_08  C12  C13  C14  N4     0.00   0.0  0
 3EL  CONST_09  C12  N3   C15  N4     0.00   0.0  0
 3EL  CONST_10  C7   C12  C13  C14  180.00   0.0  0
 3EL  CONST_13  N2   C11  C7   C12  180.00   0.0  0
 3EL  CONST_14  C9   C8   C7   C12  180.00   0.0  0
 3EL  CONST_15  C10  N2   C11  C7     0.00   0.0  0
 3EL  CONST_16  C10  C9   C8   C7     0.00   0.0  0
 3EL  CONST_17  N2   C11  C7   C8     0.00   0.0  0
 3EL  CONST_18  N2   C10  C9   C8     0.00   0.0  0
 3EL  CONST_19  C11  N2   C10  C9     0.00   0.0  0
 3EL  CONST_20  C11  C7   C8   C9     0.00   0.0  0
 3EL  CONST_21  C18  C19  C1   C3   180.00   0.0  0
 3EL  CONST_22  C16  C2   C1   C3   180.00   0.0  0
 3EL  CONST_23  C6   C2   C1   C3     0.00   0.0  0
 3EL  CONST_24  C6   C5   C4   C3     0.00   0.0  0
 3EL  CONST_25  C19  C1   C3   C4   180.00   0.0  0
 3EL  CONST_26  C2   C1   C3   C4     0.00   0.0  0
 3EL  CONST_27  C2   C6   C5   C4     0.00   0.0  0
 3EL  CONST_28  C16  C2   C6   C5   180.00   0.0  0
 3EL  CONST_29  C1   C2   C6   C5     0.00   0.0  0
 3EL  CONST_30  C1   C3   C4   C5     0.00   0.0  0
 3EL  CONST_31  C17  C18  C19  C1     0.00   0.0  0
 3EL  CONST_32  C17  C16  C2   C1     0.00   0.0  0
 3EL  CONST_33  C16  C17  C18  C19    0.00   0.0  0
 3EL  CONST_34  C16  C2   C1   C19    0.00   0.0  0
 3EL  CONST_35  C6   C2   C1   C19  180.00   0.0  0
 3EL  CONST_36  C2   C16  C17  C18    0.00   0.0  0
 3EL  CONST_37  C2   C1   C19  C18    0.00   0.0  0
 3EL  CONST_38  C6   C2   C16  C17  180.00   0.0  0
 3EL  CONST_39  C29  C30  C31  C26    0.00   0.0  0
 3EL  CONST_40  C29  C28  C27  C26    0.00   0.0  0
 3EL  CONST_41  C30  C31  C26  C27    0.00   0.0  0
 3EL  CONST_42  C30  C29  C28  C27    0.00   0.0  0
 3EL  CONST_43  C31  C26  C27  C28    0.00   0.0  0
 3EL  CONST_44  C31  C30  C29  C28    0.00   0.0  0
 3EL  CONST_45  C14  N4   C15  N5   180.00   0.0  0
 3EL  CONST_46  C12  N3   C15  N5   180.00   0.0  0
 3EL  CONST_47  O1   C11  C7   C12    0.00   0.0  0
 3EL  CONST_48  O1   C11  C7   C8   180.00   0.0  0
 3EL  CONST_49  O1   C11  N2   C10  180.00   0.0  0
 3EL  CONST_50  C19  C1   C3   O1     0.00   0.0  0
 3EL  CONST_51  C2   C1   C3   O1   180.00   0.0  0
 3EL  CONST_52  C5   C4   C3   O1   180.00   0.0  0
 3EL  CONST_53  N1   C6   C5   C4   180.00   0.0  0
 3EL  CONST_54  N1   C6   C2   C1   180.00   0.0  0
 3EL  CONST_55  N1   C6   C2   C16    0.00   0.0  0
 3EL  CONST_56  C30  C31  C26  S1   180.00   0.0  0
 3EL  CONST_57  C28  C27  C26  S1   180.00   0.0  0
 3EL  CONST_58  N4   C15  N5   C20    0.00   0.0  0
 3EL  CONST_59  N3   C15  N5   C20  180.00   0.0  0
 3EL  CONST_60  H15  C14  N4   C15  180.00   0.0  0
 3EL  CONST_61  H16  C13  C12  N3   180.00   0.0  0
 3EL  CONST_62  H17  C8   C7   C12    0.00   0.0  0
 3EL  CONST_63  H18  C9   C8   C7   180.00   0.0  0
 3EL  CONST_64  H19  C10  C9   C8   180.00   0.0  0
 3EL  CONST_65  H22  C19  C1   C3     0.00   0.0  0
 3EL  CONST_66  H21  C5   C4   C3   180.00   0.0  0
 3EL  CONST_67  H23  C18  C19  C1   180.00   0.0  0
 3EL  CONST_68  H25  C16  C2   C1   180.00   0.0  0
 3EL  CONST_69  H20  C4   C3   C1   180.00   0.0  0
 3EL  CONST_70  H24  C17  C18  C19  180.00   0.0  0
 3EL  CONST_71  H30  C30  C31  C26  180.00   0.0  0
 3EL  CONST_72  H28  C28  C27  C26  180.00   0.0  0
 3EL  CONST_73  H31  C31  C26  C27  180.00   0.0  0
 3EL  CONST_74  H29  C29  C28  C27  180.00   0.0  0
 3EL  CONST_75  H27  C27  C28  C29  180.00   0.0  0
 3EL  CONST_78  H14  N5   C15  N3     0.00   0.0  0
 3EL  Var_01    C20  C25  C24  C23  -56.18  30.0  1
 3EL  Var_02    C20  C21  C22  C23   57.06  30.0  1
 3EL  Var_03    C1   C3   O1   C11   93.84  30.0  3
 3EL  Var_04    C26  S1   N1   C6    58.44  30.0  2
 3EL  Var_05    C31  C26  S1   N1   -80.96  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
 3EL  chir_01  C23  C24  C22  N6   negativ
 3EL  chir_02  C20  N5   C25  C21  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
 3EL  plan-1  N5   0.020
 3EL  plan-1  C15  0.020
 3EL  plan-1  N3   0.020
 3EL  plan-1  N4   0.020
 3EL  plan-1  C14  0.020
 3EL  plan-1  C13  0.020
 3EL  plan-1  C12  0.020
 3EL  plan-1  C7   0.020
 3EL  plan-1  H15  0.020
 3EL  plan-1  H16  0.020
 3EL  plan-2  C12  0.020
 3EL  plan-2  C7   0.020
 3EL  plan-2  C8   0.020
 3EL  plan-2  C9   0.020
 3EL  plan-2  C10  0.020
 3EL  plan-2  N2   0.020
 3EL  plan-2  C11  0.020
 3EL  plan-2  O1   0.020
 3EL  plan-2  H17  0.020
 3EL  plan-2  H18  0.020
 3EL  plan-2  H19  0.020
 3EL  plan-3  S1   0.020
 3EL  plan-3  C26  0.020
 3EL  plan-3  C27  0.020
 3EL  plan-3  C28  0.020
 3EL  plan-3  C29  0.020
 3EL  plan-3  C30  0.020
 3EL  plan-3  C31  0.020
 3EL  plan-3  H27  0.020
 3EL  plan-3  H28  0.020
 3EL  plan-3  H29  0.020
 3EL  plan-3  H30  0.020
 3EL  plan-3  H31  0.020
 3EL  plan-4  O1   0.020
 3EL  plan-4  C3   0.020
 3EL  plan-4  C4   0.020
 3EL  plan-4  C5   0.020
 3EL  plan-4  C1   0.020
 3EL  plan-4  C19  0.020
 3EL  plan-4  C18  0.020
 3EL  plan-4  C17  0.020
 3EL  plan-4  C16  0.020
 3EL  plan-4  C2   0.020
 3EL  plan-4  C6   0.020
 3EL  plan-4  N1   0.020
 3EL  plan-4  H20  0.020
 3EL  plan-4  H21  0.020
 3EL  plan-4  H22  0.020
 3EL  plan-4  H23  0.020
 3EL  plan-4  H24  0.020
 3EL  plan-4  H25  0.020
 3EL  plan-5  C20  0.020
 3EL  plan-5  N5   0.020
 3EL  plan-5  C15  0.020
 3EL  plan-5  H14  0.020
 3EL  plan-6  C6   0.020
 3EL  plan-6  N1   0.020
 3EL  plan-6  S1   0.020
 3EL  plan-6  H26  0.020

