# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 23:33:10 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N[S](=O)(=O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc(N[C@H]6CC[C@H](N)CC6)n5
#
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
 3E4  3E4  N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide  ligand  74  43  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3E4
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
 3E4  C21  C   CH2   0  -0.437   5.7610  -2.0709  -0.2221
 3E4  C22  C   CH2   0  -0.433   6.8781  -3.0951  -0.3786
 3E4  C23  C   CH1   0  -0.074   7.0975  -3.4720  -1.8395
 3E4  N6   N   NH2   0  -0.794   8.1512  -4.4724  -1.9382
 3E4  C24  C   CH2   0  -0.447   7.3472  -2.2117  -2.6712
 3E4  C25  C   CH2   0  -0.446   6.2300  -1.1835  -2.5225
 3E4  C20  C   CH1   0  -0.054   6.0199  -0.8166  -1.0578
 3E4  N4   N   NH1   0  -0.667   4.9365   0.1402  -0.9416
 3E4  C12  C   CR6   0   0.596   4.7235   0.9013   0.1517
 3E4  N2   N   N     0  -0.469   3.5303   1.5019   0.2338
 3E4  N3   N   N     0  -0.461   5.7095   1.0171   1.0483
 3E4  C15  C   CR16  0  -0.008   5.4662   1.7952   2.0893
 3E4  C13  C   CR16  0  -0.397   4.2642   2.4543   2.2810
 3E4  C11  C   CR6   0   0.273   3.3025   2.2598   1.2937
 3E4  C14  C   CR6   0  -0.105   1.9837   2.9185   1.3818
 3E4  C16  C   CR16  0  -0.167   1.8769   4.2792   1.6192
 3E4  C17  C   CR16  0  -0.340   0.6274   4.8875   1.6387
 3E4  C18  C   CR16  0  -0.055  -0.4797   4.0928   1.4172
 3E4  N5   N   N     0  -0.427  -0.4026   2.7786   1.2184
 3E4  C19  C   CR6   0   0.503   0.7808   2.2173   1.2135
 3E4  O1   O   O2    0  -0.503   0.8640   0.8778   1.0808
 3E4  C4   C   CR6   0   0.288  -0.2358   0.1778   0.6518
 3E4  C5   C   CR6   0   0.020  -1.0910  -0.3665   1.5726
 3E4  C26  C   CH3   0  -0.728  -0.9077  -0.1523   3.0438
 3E4  C6   C   CR16  0  -0.320  -2.1755  -1.1228   1.0846
 3E4  C3   C   CR66  0   0.043  -0.3871  -0.0107  -0.7427
 3E4  C10  C   CR16  0  -0.315   0.5426   0.5095  -1.6765
 3E4  C9   C   CR16  0  -0.253   0.3633   0.3009  -3.0163
 3E4  C8   C   CR16  0  -0.251  -0.7416  -0.4386  -3.4840
 3E4  C7   C   CR16  0  -0.295  -1.6494  -0.9593  -2.6039
 3E4  C2   C   CR66  0   0.085  -1.4952  -0.7627  -1.2122
 3E4  C1   C   CR6   0   0.238  -2.3911  -1.3039  -0.2551
 3E4  N1   N   NC1   0  -0.818  -3.5026  -2.0684  -0.7080
 3E4  S1   S   S     0   1.370  -4.9506  -1.2963  -0.9094
 3E4  O2   O   OS    0  -0.632  -4.6922  -0.1179  -1.7133
 3E4  O3   O   OS    0  -0.642  -5.8971  -2.2950  -1.3633
 3E4  C27  C   CR6   0  -0.137  -5.4483  -0.7114   0.6999
 3E4  C32  C   CR16  0  -0.243  -5.5315   0.6603   0.9029
 3E4  C31  C   CR16  0  -0.230  -5.9173   1.1593   2.1367
 3E4  C30  C   CR16  0  -0.245  -6.2177   0.2875   3.1713
 3E4  C29  C   CR16  0  -0.195  -6.1294  -1.0837   2.9813
 3E4  C28  C   CR6   0  -0.034  -5.7473  -1.5807   1.7470
 3E4  CL1  CL  CL    0  -0.091  -5.6018  -3.2926   1.5686
 3E4  H1   H   HCH2  0   0.214   4.8089  -2.5107  -0.5400
 3E4  H2   H   HCH2  0   0.238   5.6452  -1.7961   0.8289
 3E4  H3   H   HCH2  0   0.210   7.8111  -2.6837   0.0266
 3E4  H4   H   HCH2  0   0.233   6.6510  -3.9907   0.2045
 3E4  H5   H   HCH1  0   0.211   6.1751  -3.9399  -2.2061
 3E4  H6   H   HNH2  0   0.341   8.2882  -4.7264  -2.9096
 3E4  H7   H   HNH2  0   0.332   9.0296  -4.0618  -1.6401
 3E4  H9   H   HCH2  0   0.210   8.2994  -1.7677  -2.3555
 3E4  H10  H   HCH2  0   0.232   7.4636  -2.4814  -3.7245
 3E4  H11  H   HCH2  0   0.241   6.4595  -0.2861  -3.1020
 3E4  H12  H   HCH2  0   0.218   5.2986  -1.5953  -2.9295
 3E4  H13  H   HCH1  0   0.236   6.9285  -0.3319  -0.6909
 3E4  H14  H   HNH1  0   0.380   4.1178  -0.0267  -1.5071
 3E4  H15  H   HCR6  0   0.271   6.2662   1.8923   2.8154
 3E4  H16  H   HCR6  0   0.272   4.0814   3.0630   3.1539
 3E4  H17  H   HCR6  0   0.278   2.7733   4.8696   1.7615
 3E4  H18  H   HCR6  0   0.275   0.5215   5.9495   1.8055
 3E4  H19  H   HCR6  0   0.273  -1.4749   4.5212   1.4028
 3E4  H20  H   HCH3  0   0.253   0.1077  -0.3825   3.3660
 3E4  H21  H   HCH3  0   0.254  -1.1088   0.8861   3.3138
 3E4  H22  H   HCH3  0   0.252  -1.5897  -0.7793   3.6154
 3E4  H23  H   HCR6  0   0.257  -2.8558  -1.5710   1.7989
 3E4  H24  H   HCR6  0   0.271   1.4135   1.0511  -1.3289
 3E4  H25  H   HCR6  0   0.261   1.0804   0.6972  -3.7232
 3E4  H26  H   HCR6  0   0.261  -0.8669  -0.6004  -4.5466
 3E4  H27  H   HCR6  0   0.251  -2.4876  -1.5358  -2.9679
 3E4  H28  H   HNC1  0   0.420  -3.5916  -3.0043  -0.3265
 3E4  H29  H   HCR6  0   0.292  -5.2938   1.3415   0.0987
 3E4  H30  H   HCR6  0   0.280  -5.9797   2.2282   2.2856
 3E4  H31  H   HCR6  0   0.285  -6.5185   0.6690   4.1374
 3E4  H32  H   HCR6  0   0.295  -6.3541  -1.7651   3.7901

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
 3E4  N6   C23  single    1.456  0.020  1.456
 3E4  C24  C23  single    1.530  0.020  1.530
 3E4  C24  C25  single    1.526  0.020  1.526
 3E4  C23  C22  single    1.525  0.020  1.525
 3E4  C25  C20  single    1.525  0.020  1.525
 3E4  C26  C5   single    1.498  0.020  1.498
 3E4  C22  C21  single    1.524  0.020  1.524
 3E4  C20  C21  single    1.529  0.020  1.529
 3E4  C20  N4   single    1.450  0.020  1.450
 3E4  C5   C6   aromatic  1.409  0.020  1.409
 3E4  C5   C4   aromatic  1.369  0.020  1.369
 3E4  N4   C12  single    1.349  0.020  1.349
 3E4  O2   S1   double    1.450  0.020  1.450
 3E4  C6   C1   aromatic  1.369  0.020  1.369
 3E4  C12  N2   aromatic  1.338  0.020  1.338
 3E4  C12  N3   aromatic  1.338  0.020  1.338
 3E4  N2   C11  aromatic  1.323  0.020  1.323
 3E4  O1   C19  single    1.349  0.020  1.349
 3E4  O1   C4   single    1.372  0.020  1.372
 3E4  N3   C15  aromatic  1.322  0.020  1.322
 3E4  C11  C14  single    1.477  0.020  1.477
 3E4  C11  C13  aromatic  1.392  0.020  1.392
 3E4  C14  C19  aromatic  1.402  0.020  1.402
 3E4  C14  C16  aromatic  1.385  0.020  1.385
 3E4  C19  N5   aromatic  1.310  0.020  1.310
 3E4  N5   C18  aromatic  1.331  0.020  1.331
 3E4  C16  C17  aromatic  1.390  0.020  1.390
 3E4  C15  C13  aromatic  1.384  0.020  1.384
 3E4  C18  C17  aromatic  1.381  0.020  1.381
 3E4  C4   C3   aromatic  1.415  0.020  1.415
 3E4  O3   S1   double    1.449  0.020  1.449
 3E4  S1   N1   single    1.653  0.020  1.653
 3E4  S1   C27  single    1.783  0.020  1.783
 3E4  C1   N1   single    1.423  0.020  1.423
 3E4  C1   C2   aromatic  1.418  0.020  1.418
 3E4  C32  C27  aromatic  1.389  0.020  1.389
 3E4  C32  C31  aromatic  1.386  0.020  1.386
 3E4  C3   C2   aromatic  1.419  0.020  1.419
 3E4  C3   C10  aromatic  1.417  0.020  1.417
 3E4  C27  C28  aromatic  1.393  0.020  1.393
 3E4  C2   C7   aromatic  1.414  0.020  1.414
 3E4  C31  C30  aromatic  1.386  0.020  1.386
 3E4  C10  C9   aromatic  1.368  0.020  1.368
 3E4  C28  CL1  single    1.727  0.020  1.727
 3E4  C28  C29  aromatic  1.384  0.020  1.384
 3E4  C7   C8   aromatic  1.367  0.020  1.367
 3E4  C30  C29  aromatic  1.387  0.020  1.387
 3E4  C9   C8   aromatic  1.409  0.020  1.409
 3E4  C21  H1   single    0.970  0.020  1.090
 3E4  C21  H2   single    0.970  0.020  1.090
 3E4  C22  H3   single    0.970  0.020  1.090
 3E4  C22  H4   single    0.970  0.020  1.090
 3E4  C23  H5   single    0.970  0.020  1.090
 3E4  N6   H6   single    0.890  0.020  1.040
 3E4  N6   H7   single    0.890  0.020  1.040
 3E4  C24  H9   single    0.970  0.020  1.090
 3E4  C24  H10  single    0.970  0.020  1.090
 3E4  C25  H11  single    0.970  0.020  1.090
 3E4  C25  H12  single    0.970  0.020  1.090
 3E4  C20  H13  single    0.970  0.020  1.090
 3E4  N4   H14  single    0.890  0.020  1.040
 3E4  C15  H15  single    0.930  0.020  1.080
 3E4  C13  H16  single    0.930  0.020  1.080
 3E4  C16  H17  single    0.930  0.020  1.080
 3E4  C17  H18  single    0.930  0.020  1.080
 3E4  C18  H19  single    0.930  0.020  1.080
 3E4  C26  H20  single    0.970  0.020  1.090
 3E4  C26  H21  single    0.970  0.020  1.090
 3E4  C26  H22  single    0.970  0.020  1.090
 3E4  C6   H23  single    0.930  0.020  1.080
 3E4  C10  H24  single    0.930  0.020  1.080
 3E4  C9   H25  single    0.930  0.020  1.080
 3E4  C8   H26  single    0.930  0.020  1.080
 3E4  C7   H27  single    0.930  0.020  1.080
 3E4  N1   H28  single    0.890  0.020  1.040
 3E4  C32  H29  single    0.930  0.020  1.080
 3E4  C31  H30  single    0.930  0.020  1.080
 3E4  C30  H31  single    0.930  0.020  1.080
 3E4  C29  H32  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
 3E4  H2   C21  H1   106.74  3.000
 3E4  H2   C21  C20  109.72  3.000
 3E4  H1   C21  C20  108.53  3.000
 3E4  H2   C21  C22  110.22  3.000
 3E4  H1   C21  C22  109.72  3.000
 3E4  C20  C21  C22  111.78  3.000
 3E4  H4   C22  H3   106.68  3.000
 3E4  H4   C22  C23  109.79  3.000
 3E4  H3   C22  C23  108.92  3.000
 3E4  H4   C22  C21  110.11  3.000
 3E4  H3   C22  C21  109.48  3.000
 3E4  C23  C22  C21  111.73  3.000
 3E4  H5   C23  C24  107.86  3.000
 3E4  H5   C23  N6   107.02  3.000
 3E4  C24  C23  N6   114.26  3.000
 3E4  H5   C23  C22  107.73  3.000
 3E4  C24  C23  C22  109.91  3.000
 3E4  N6   C23  C22  109.81  3.000
 3E4  H7   N6   H6   105.43  3.000
 3E4  H7   N6   C23  109.18  3.000
 3E4  H6   N6   C23  109.57  3.000
 3E4  H10  C24  H9   106.54  3.000
 3E4  H10  C24  C25  109.75  3.000
 3E4  H9   C24  C25  109.56  3.000
 3E4  H10  C24  C23  109.74  3.000
 3E4  H9   C24  C23  108.58  3.000
 3E4  C25  C24  C23  112.49  3.000
 3E4  H12  C25  H11  106.86  3.000
 3E4  H12  C25  C20  109.26  3.000
 3E4  H11  C25  C20  109.93  3.000
 3E4  H12  C25  C24  109.44  3.000
 3E4  H11  C25  C24  110.36  3.000
 3E4  C20  C25  C24  110.90  3.000
 3E4  H13  C20  N4   107.54  3.000
 3E4  H13  C20  C25  108.34  3.000
 3E4  N4   C20  C25  109.80  3.000
 3E4  H13  C20  C21  108.72  3.000
 3E4  N4   C20  C21  111.77  3.000
 3E4  C25  C20  C21  110.55  3.000
 3E4  H14  N4   C12  114.80  3.000
 3E4  H14  N4   C20  116.88  3.000
 3E4  C12  N4   C20  123.72  3.000
 3E4  N3   C12  N2   125.25  3.000
 3E4  N3   C12  N4   118.40  3.000
 3E4  N2   C12  N4   116.34  3.000
 3E4  C11  N2   C12  117.37  3.000
 3E4  C15  N3   C12  116.30  3.000
 3E4  H15  C15  C13  120.34  3.000
 3E4  H15  C15  N3   116.36  3.000
 3E4  C13  C15  N3   123.30  3.000
 3E4  H16  C13  C11  122.36  3.000
 3E4  H16  C13  C15  121.83  3.000
 3E4  C11  C13  C15  115.80  3.000
 3E4  C14  C11  C13  120.82  3.000
 3E4  C13  C11  N2   121.97  3.000
 3E4  C14  C11  N2   117.20  3.000
 3E4  C19  C14  C16  116.46  3.000
 3E4  C16  C14  C11  121.14  3.000
 3E4  C19  C14  C11  122.40  3.000
 3E4  H17  C16  C17  120.25  3.000
 3E4  H17  C16  C14  119.62  3.000
 3E4  C17  C16  C14  120.11  3.000
 3E4  H18  C17  C18  120.80  3.000
 3E4  H18  C17  C16  121.37  3.000
 3E4  C18  C17  C16  117.82  3.000
 3E4  H19  C18  N5   116.20  3.000
 3E4  H19  C18  C17  120.73  3.000
 3E4  N5   C18  C17  123.07  3.000
 3E4  C19  N5   C18  118.42  3.000
 3E4  O1   C19  N5   118.80  3.000
 3E4  N5   C19  C14  124.07  3.000
 3E4  O1   C19  C14  117.10  3.000
 3E4  C4   O1   C19  119.20  3.000
 3E4  C3   C4   C5   122.88  3.000
 3E4  C3   C4   O1   117.49  3.000
 3E4  C5   C4   O1   119.53  3.000
 3E4  C6   C5   C26  120.73  3.000
 3E4  C6   C5   C4   117.45  3.000
 3E4  C26  C5   C4   121.81  3.000
 3E4  H22  C26  H21  107.61  3.000
 3E4  H22  C26  H20  107.86  3.000
 3E4  H21  C26  H20  107.42  3.000
 3E4  H22  C26  C5   110.90  3.000
 3E4  H21  C26  C5   110.88  3.000
 3E4  H20  C26  C5   111.97  3.000
 3E4  H23  C6   C1   119.45  3.000
 3E4  H23  C6   C5   118.48  3.000
 3E4  C1   C6   C5   122.07  3.000
 3E4  C2   C3   C10  119.27  3.000
 3E4  C10  C3   C4   122.03  3.000
 3E4  C2   C3   C4   118.69  3.000
 3E4  H24  C10  C9   119.75  3.000
 3E4  H24  C10  C3   119.99  3.000
 3E4  C9   C10  C3   120.24  3.000
 3E4  H25  C9   C8   119.66  3.000
 3E4  H25  C9   C10  119.81  3.000
 3E4  C8   C9   C10  120.53  3.000
 3E4  H26  C8   C7   119.88  3.000
 3E4  H26  C8   C9   119.68  3.000
 3E4  C7   C8   C9   120.44  3.000
 3E4  H27  C7   C2   119.37  3.000
 3E4  H27  C7   C8   120.10  3.000
 3E4  C2   C7   C8   120.54  3.000
 3E4  C1   C2   C7   122.84  3.000
 3E4  C7   C2   C3   118.98  3.000
 3E4  C1   C2   C3   118.17  3.000
 3E4  N1   C1   C2   118.92  3.000
 3E4  C2   C1   C6   120.69  3.000
 3E4  N1   C1   C6   120.36  3.000
 3E4  H28  N1   S1   113.56  3.000
 3E4  H28  N1   C1   116.39  3.000
 3E4  S1   N1   C1   118.17  3.000
 3E4  C27  S1   O3   109.05  3.000
 3E4  C27  S1   O2   106.47  3.000
 3E4  O3   S1   O2   120.20  3.000
 3E4  C27  S1   N1   106.72  3.000
 3E4  O3   S1   N1   106.76  3.000
 3E4  O2   S1   N1   106.92  3.000
 3E4  C28  C27  C32  119.57  3.000
 3E4  C28  C27  S1   122.24  3.000
 3E4  C32  C27  S1   118.20  3.000
 3E4  H29  C32  C31  119.80  3.000
 3E4  H29  C32  C27  120.04  3.000
 3E4  C31  C32  C27  120.16  3.000
 3E4  H30  C31  C30  120.44  3.000
 3E4  H30  C31  C32  119.66  3.000
 3E4  C30  C31  C32  119.90  3.000
 3E4  H31  C30  C29  119.26  3.000
 3E4  H31  C30  C31  120.35  3.000
 3E4  C29  C30  C31  120.38  3.000
 3E4  H32  C29  C28  119.87  3.000
 3E4  H32  C29  C30  120.49  3.000
 3E4  C28  C29  C30  119.64  3.000
 3E4  CL1  C28  C29  118.11  3.000
 3E4  C29  C28  C27  120.34  3.000
 3E4  CL1  C28  C27  121.51  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
 3E4  CONST_01  C14  C11  N2   C12  180.00   0.0  0
 3E4  CONST_02  C13  C11  N2   C12    0.00   0.0  0
 3E4  CONST_03  C13  C15  N3   C12    0.00   0.0  0
 3E4  CONST_04  C15  N3   C12  N2     0.00   0.0  0
 3E4  CONST_07  C15  C13  C11  N2     0.00   0.0  0
 3E4  CONST_08  C11  N2   C12  N3     0.00   0.0  0
 3E4  CONST_09  C11  C13  C15  N3     0.00   0.0  0
 3E4  CONST_10  C14  C11  C13  C15  180.00   0.0  0
 3E4  CONST_13  N5   C19  C14  C11  180.00   0.0  0
 3E4  CONST_14  C17  C16  C14  C11  180.00   0.0  0
 3E4  CONST_15  C18  N5   C19  C14    0.00   0.0  0
 3E4  CONST_16  C18  C17  C16  C14    0.00   0.0  0
 3E4  CONST_17  N5   C19  C14  C16    0.00   0.0  0
 3E4  CONST_18  N5   C18  C17  C16    0.00   0.0  0
 3E4  CONST_19  C19  C14  C16  C17    0.00   0.0  0
 3E4  CONST_20  C19  N5   C18  C17    0.00   0.0  0
 3E4  CONST_21  C1   C6   C5   C4     0.00   0.0  0
 3E4  CONST_22  C1   C2   C3   C4     0.00   0.0  0
 3E4  CONST_23  C7   C2   C3   C4   180.00   0.0  0
 3E4  CONST_24  C9   C10  C3   C4   180.00   0.0  0
 3E4  CONST_25  C2   C1   C6   C5     0.00   0.0  0
 3E4  CONST_26  C2   C3   C4   C5     0.00   0.0  0
 3E4  CONST_27  C10  C3   C4   C5   180.00   0.0  0
 3E4  CONST_28  C3   C4   C5   C6     0.00   0.0  0
 3E4  CONST_29  C3   C2   C1   C6     0.00   0.0  0
 3E4  CONST_30  C7   C2   C1   C6   180.00   0.0  0
 3E4  CONST_31  C8   C7   C2   C3     0.00   0.0  0
 3E4  CONST_32  C8   C9   C10  C3     0.00   0.0  0
 3E4  CONST_33  C1   C2   C3   C10  180.00   0.0  0
 3E4  CONST_34  C7   C2   C3   C10    0.00   0.0  0
 3E4  CONST_35  C7   C8   C9   C10    0.00   0.0  0
 3E4  CONST_36  C2   C3   C10  C9     0.00   0.0  0
 3E4  CONST_37  C2   C7   C8   C9     0.00   0.0  0
 3E4  CONST_38  C1   C2   C7   C8   180.00   0.0  0
 3E4  CONST_39  C30  C31  C32  C27    0.00   0.0  0
 3E4  CONST_40  C30  C29  C28  C27    0.00   0.0  0
 3E4  CONST_41  C29  C28  C27  C32    0.00   0.0  0
 3E4  CONST_42  C29  C30  C31  C32    0.00   0.0  0
 3E4  CONST_43  C28  C27  C32  C31    0.00   0.0  0
 3E4  CONST_44  C28  C29  C30  C31    0.00   0.0  0
 3E4  CONST_45  C11  N2   C12  N4   180.00   0.0  0
 3E4  CONST_46  C15  N3   C12  N4   180.00   0.0  0
 3E4  CONST_47  O1   C19  C14  C11    0.00   0.0  0
 3E4  CONST_48  O1   C19  C14  C16  180.00   0.0  0
 3E4  CONST_49  O1   C19  N5   C18  180.00   0.0  0
 3E4  CONST_50  C6   C5   C4   O1   180.00   0.0  0
 3E4  CONST_51  C2   C3   C4   O1   180.00   0.0  0
 3E4  CONST_52  C10  C3   C4   O1     0.00   0.0  0
 3E4  CONST_53  N1   C1   C6   C5   180.00   0.0  0
 3E4  CONST_54  C1   C6   C5   C26  180.00   0.0  0
 3E4  CONST_55  C3   C4   C5   C26  180.00   0.0  0
 3E4  CONST_56  N1   C1   C2   C3   180.00   0.0  0
 3E4  CONST_57  N1   C1   C2   C7     0.00   0.0  0
 3E4  CONST_58  C31  C32  C27  S1   180.00   0.0  0
 3E4  CONST_59  C29  C28  C27  S1   180.00   0.0  0
 3E4  CONST_60  CL1  C28  C27  C32  180.00   0.0  0
 3E4  CONST_61  CL1  C28  C29  C30  180.00   0.0  0
 3E4  CONST_62  N2   C12  N4   C20  180.00   0.0  0
 3E4  CONST_64  H15  C15  N3   C12  180.00   0.0  0
 3E4  CONST_65  H16  C13  C11  N2   180.00   0.0  0
 3E4  CONST_66  H17  C16  C14  C11    0.00   0.0  0
 3E4  CONST_67  H18  C17  C16  C14  180.00   0.0  0
 3E4  CONST_68  H19  C18  C17  C16  180.00   0.0  0
 3E4  CONST_69  H23  C6   C5   C4   180.00   0.0  0
 3E4  CONST_70  H24  C10  C3   C4     0.00   0.0  0
 3E4  CONST_71  H27  C7   C2   C3   180.00   0.0  0
 3E4  CONST_72  H25  C9   C10  C3   180.00   0.0  0
 3E4  CONST_73  H26  C8   C9   C10  180.00   0.0  0
 3E4  CONST_74  H30  C31  C32  C27  180.00   0.0  0
 3E4  CONST_75  H32  C29  C28  C27  180.00   0.0  0
 3E4  CONST_76  H31  C30  C31  C32  180.00   0.0  0
 3E4  CONST_77  H29  C32  C31  C30  180.00   0.0  0
 3E4  CONST_80  H14  N4   C12  N2     0.00   0.0  0
 3E4  Var_01    C20  C25  C24  C23   55.99  30.0  1
 3E4  Var_02    C20  C21  C22  C23  -55.98  30.0  1
 3E4  Var_03    C5   C4   O1   C19  -93.74  30.0  2
 3E4  Var_04    C27  S1   N1   C1   -63.16  30.0  1
 3E4  Var_05    C32  C27  S1   N1   115.23  30.0  2
 3E4  Var_06    H20  C26  C5   C4   -50.97  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
 3E4  chir_01  C23  N6  C24  C22  positiv
 3E4  chir_02  C20  N4  C25  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
 3E4  plan-1  N4   0.020
 3E4  plan-1  C12  0.020
 3E4  plan-1  N2   0.020
 3E4  plan-1  N3   0.020
 3E4  plan-1  C15  0.020
 3E4  plan-1  C13  0.020
 3E4  plan-1  C11  0.020
 3E4  plan-1  C14  0.020
 3E4  plan-1  H15  0.020
 3E4  plan-1  H16  0.020
 3E4  plan-2  C11  0.020
 3E4  plan-2  C14  0.020
 3E4  plan-2  C16  0.020
 3E4  plan-2  C17  0.020
 3E4  plan-2  C18  0.020
 3E4  plan-2  N5   0.020
 3E4  plan-2  C19  0.020
 3E4  plan-2  O1   0.020
 3E4  plan-2  H17  0.020
 3E4  plan-2  H18  0.020
 3E4  plan-2  H19  0.020
 3E4  plan-3  S1   0.020
 3E4  plan-3  C27  0.020
 3E4  plan-3  C32  0.020
 3E4  plan-3  C31  0.020
 3E4  plan-3  C30  0.020
 3E4  plan-3  C29  0.020
 3E4  plan-3  C28  0.020
 3E4  plan-3  CL1  0.020
 3E4  plan-3  H29  0.020
 3E4  plan-3  H30  0.020
 3E4  plan-3  H31  0.020
 3E4  plan-3  H32  0.020
 3E4  plan-4  O1   0.020
 3E4  plan-4  C4   0.020
 3E4  plan-4  C5   0.020
 3E4  plan-4  C26  0.020
 3E4  plan-4  C6   0.020
 3E4  plan-4  C3   0.020
 3E4  plan-4  C10  0.020
 3E4  plan-4  C9   0.020
 3E4  plan-4  C8   0.020
 3E4  plan-4  C7   0.020
 3E4  plan-4  C2   0.020
 3E4  plan-4  C1   0.020
 3E4  plan-4  N1   0.020
 3E4  plan-4  H23  0.020
 3E4  plan-4  H24  0.020
 3E4  plan-4  H25  0.020
 3E4  plan-4  H26  0.020
 3E4  plan-4  H27  0.020
 3E4  plan-5  C20  0.020
 3E4  plan-5  N4   0.020
 3E4  plan-5  C12  0.020
 3E4  plan-5  H14  0.020
 3E4  plan-6  C1   0.020
 3E4  plan-6  N1   0.020
 3E4  plan-6  S1   0.020
 3E4  plan-6  H28  0.020

