# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:50:30 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CSC[C@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34
#
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
 QEP  QEP  'tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate'  ligand  79  41  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QEP
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
 QEP  C01  C  CH3   0  -0.668   3.6463  -4.7811  -1.1341
 QEP  C02  C  CT    0   0.190   2.7579  -4.2573  -0.0120
 QEP  C03  C  CH3   0  -0.683   1.3217  -4.0327  -0.4730
 QEP  C04  C  CH3   0  -0.658   2.7730  -5.2390   1.1534
 QEP  C06  C  C     0   0.774   3.3750  -1.9007  -0.1124
 QEP  C09  C  CH1   0  -0.061   3.6156   0.5101   0.3334
 QEP  C10  C  CH2   0  -0.564   2.2404   0.8826  -0.2286
 QEP  C12  C  CH2   0  -0.566  -0.4986   0.6581  -0.2011
 QEP  C13  C  CH1   0  -0.227  -1.7499  -0.1196   0.1982
 QEP  C15  C  CR6   0   0.377  -2.5497  -2.4455   0.1688
 QEP  C16  C  CR16  0  -0.331  -3.6709  -2.1809   0.9649
 QEP  C17  C  CR16  0  -0.238  -4.6386  -3.1568   1.1627
 QEP  C18  C  CR16  0  -0.295  -4.5206  -4.4124   0.5854
 QEP  C19  C  CR16  0  -0.243  -3.4066  -4.6805  -0.2041
 QEP  C20  C  CR16  0  -0.359  -2.4369  -3.7165  -0.4129
 QEP  C21  C  C     0   0.560  -2.9233   0.4308  -0.6307
 QEP  C24  C  CH2   0  -0.388  -4.8286   1.9862  -0.5901
 QEP  C25  C  CR6   0   0.028  -6.1176   1.3541  -0.1353
 QEP  C26  C  CR16  0  -0.106  -7.0784   2.0949   0.5407
 QEP  C28  C  CR16  0  -0.070  -8.4726   0.3123   0.7568
 QEP  C29  C  CR16  0  -0.317  -7.5835  -0.5240   0.0943
 QEP  C30  C  CR16  0  -0.173  -6.3893   0.0074  -0.3601
 QEP  C31  C  CH2   0  -0.544   4.7511   0.9244  -0.6207
 QEP  C32  C  CR6   0   0.111   4.6647   2.3574  -1.0659
 QEP  C33  C  CR66  0   0.084   5.0175   3.4333  -0.1986
 QEP  C34  C  CR16  0  -0.340   5.5331   3.2267   1.1047
 QEP  C35  C  CR16  0  -0.250   5.8628   4.2816   1.9128
 QEP  C36  C  CR16  0  -0.261   5.6932   5.6063   1.4634
 QEP  C37  C  CR16  0  -0.311   5.2045   5.8420   0.2078
 QEP  C38  C  CR66  0   0.114   4.8592   4.7722  -0.6513
 QEP  C39  C  CR16  0  -0.336   4.3637   5.0152  -1.9535
 QEP  C40  C  CR16  0  -0.242   4.0473   3.9714  -2.7755
 QEP  C41  C  CR16  0  -0.327   4.2010   2.6453  -2.3257
 QEP  N08  N  NH1   0  -0.669   3.7224  -0.8862   0.7126
 QEP  N14  N  NH1   0  -0.667  -1.5493  -1.5211  -0.0285
 QEP  N23  N  NH1   0  -0.620  -3.6705   1.3505  -0.0017
 QEP  N27  N  N     0  -0.401  -8.2306   1.5975   0.9776
 QEP  O05  O  O2    0  -0.504   3.3044  -3.0444   0.5691
 QEP  O07  O  O     0  -0.509   3.1819  -1.7769  -1.3040
 QEP  O22  O  O     0  -0.478  -3.1112   0.0587  -1.7759
 QEP  H1   H  HCH3  0   0.233   4.6726  -4.9128  -0.7870
 QEP  H2   H  HCH3  0   0.231   3.2804  -5.7576  -1.4551
 QEP  H3   H  HCH3  0   0.246   3.6546  -4.1246  -2.0008
 QEP  H4   H  HCH3  0   0.234   0.8797  -4.9906  -0.7501
 QEP  H5   H  HCH3  0   0.238   0.7190  -3.6079   0.3319
 QEP  H6   H  HCH3  0   0.246   1.2588  -3.3725  -1.3355
 QEP  H7   H  HCH3  0   0.237   3.7865  -5.4042   1.5223
 QEP  H8   H  HCH3  0   0.237   2.1583  -4.8837   1.9820
 QEP  H9   H  HCH3  0   0.230   2.3747  -6.2003   0.8295
 QEP  H10  H  HCH1  0   0.271   3.7363   1.0556   1.2707
 QEP  H11  H  HCH2  0   0.278   2.1178   1.9646  -0.1732
 QEP  H12  H  HCH2  0   0.272   2.1355   0.5865  -1.2732
 QEP  H13  H  HCH2  0   0.276  -0.3048   0.5203  -1.2685
 QEP  H14  H  HCH2  0   0.291  -0.6570   1.7223  -0.0225
 QEP  H15  H  HCH1  0   0.273  -1.9398   0.0561   1.2634
 QEP  H16  H  HCR6  0   0.252  -3.7999  -1.2182   1.4427
 QEP  H17  H  HCR6  0   0.249  -5.4978  -2.9217   1.7784
 QEP  H18  H  HCR6  0   0.246  -5.2794  -5.1670   0.7436
 QEP  H19  H  HCR6  0   0.251  -3.2927  -5.6517  -0.6696
 QEP  H20  H  HCR6  0   0.257  -1.5800  -3.9425  -1.0373
 QEP  H21  H  HCH2  0   0.277  -4.7384   1.9261  -1.6744
 QEP  H22  H  HCH2  0   0.276  -4.8178   3.0443  -0.3261
 QEP  H23  H  HCR6  0   0.259  -6.9021   3.1478   0.7410
 QEP  H24  H  HCR6  0   0.264  -9.4164  -0.0751   1.1239
 QEP  H25  H  HCR6  0   0.271  -7.8257  -1.5665  -0.0605
 QEP  H26  H  HCR6  0   0.271  -5.6770  -0.6177  -0.8843
 QEP  H27  H  HCH2  0   0.258   5.7022   0.7200  -0.1230
 QEP  H28  H  HCH2  0   0.272   4.7170   0.2820  -1.5009
 QEP  H29  H  HCR6  0   0.252   5.6834   2.2202   1.4719
 QEP  H30  H  HCR6  0   0.259   6.2594   4.0966   2.9026
 QEP  H31  H  HCR6  0   0.258   5.9542   6.4331   2.1111
 QEP  H32  H  HCR6  0   0.255   5.0764   6.8575  -0.1477
 QEP  H33  H  HCR6  0   0.254   4.2435   6.0383  -2.2886
 QEP  H34  H  HCR6  0   0.257   3.6744   4.1567  -3.7745
 QEP  H35  H  HCR6  0   0.251   3.9410   1.8314  -2.9924
 QEP  H36  H  HNH1  0   0.400   3.7837  -1.0855   1.6979
 QEP  H37  H  HNH1  0   0.380  -0.9002  -1.7424  -0.7677
 QEP  H38  H  HNH1  0   0.406  -3.4833   1.5473   0.9690
 QEP  S11  S  S2    0   0.003   0.9371   0.0686   0.7365

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
 QEP  C01  C02  single    1.524  0.020  1.524
 QEP  C04  C02  single    1.524  0.020  1.524
 QEP  C02  O05  single    1.452  0.020  1.452
 QEP  C02  C03  single    1.525  0.020  1.525
 QEP  O05  C06  single    1.333  0.020  1.333
 QEP  C06  O07  double    1.213  0.020  1.213
 QEP  C06  N08  single    1.353  0.020  1.353
 QEP  C28  C29  aromatic  1.389  0.020  1.389
 QEP  C28  N27  aromatic  1.326  0.020  1.326
 QEP  C29  C30  aromatic  1.384  0.020  1.384
 QEP  C35  C34  aromatic  1.369  0.020  1.369
 QEP  C35  C36  aromatic  1.409  0.020  1.409
 QEP  C34  C33  aromatic  1.417  0.020  1.417
 QEP  N08  C09  single    1.451  0.020  1.451
 QEP  C31  C32  single    1.503  0.020  1.503
 QEP  C31  C09  single    1.540  0.020  1.540
 QEP  C36  C37  aromatic  1.368  0.020  1.368
 QEP  N27  C26  aromatic  1.329  0.020  1.329
 QEP  C33  C32  aromatic  1.426  0.020  1.426
 QEP  C33  C38  aromatic  1.422  0.020  1.422
 QEP  C32  C41  aromatic  1.373  0.020  1.373
 QEP  C37  C38  aromatic  1.415  0.020  1.415
 QEP  C09  C10  single    1.532  0.020  1.532
 QEP  C30  C25  aromatic  1.392  0.020  1.392
 QEP  C38  C39  aromatic  1.414  0.020  1.414
 QEP  C41  C40  aromatic  1.409  0.020  1.409
 QEP  C26  C25  aromatic  1.389  0.020  1.389
 QEP  C39  C40  aromatic  1.366  0.020  1.366
 QEP  C25  C24  single    1.506  0.020  1.506
 QEP  C10  S11  single    1.815  0.020  1.815
 QEP  S11  C12  single    1.813  0.020  1.813
 QEP  C24  N23  single    1.446  0.020  1.446
 QEP  N23  C21  single    1.342  0.020  1.342
 QEP  C21  O22  double    1.219  0.020  1.219
 QEP  C21  C13  single    1.538  0.020  1.538
 QEP  C12  C13  single    1.526  0.020  1.526
 QEP  C13  N14  single    1.434  0.020  1.434
 QEP  C16  C17  aromatic  1.388  0.020  1.388
 QEP  C16  C15  aromatic  1.400  0.020  1.400
 QEP  C17  C18  aromatic  1.387  0.020  1.387
 QEP  N14  C15  single    1.376  0.020  1.376
 QEP  C15  C20  aromatic  1.402  0.020  1.402
 QEP  C18  C19  aromatic  1.391  0.020  1.391
 QEP  C20  C19  aromatic  1.383  0.020  1.383
 QEP  C01  H1   single    0.970  0.020  1.090
 QEP  C01  H2   single    0.970  0.020  1.090
 QEP  C01  H3   single    0.970  0.020  1.090
 QEP  C03  H4   single    0.970  0.020  1.090
 QEP  C03  H5   single    0.970  0.020  1.090
 QEP  C03  H6   single    0.970  0.020  1.090
 QEP  C04  H7   single    0.970  0.020  1.090
 QEP  C04  H8   single    0.970  0.020  1.090
 QEP  C04  H9   single    0.970  0.020  1.090
 QEP  C09  H10  single    0.970  0.020  1.090
 QEP  C10  H11  single    0.970  0.020  1.090
 QEP  C10  H12  single    0.970  0.020  1.090
 QEP  C12  H13  single    0.970  0.020  1.090
 QEP  C12  H14  single    0.970  0.020  1.090
 QEP  C13  H15  single    0.970  0.020  1.090
 QEP  C16  H16  single    0.930  0.020  1.080
 QEP  C17  H17  single    0.930  0.020  1.080
 QEP  C18  H18  single    0.930  0.020  1.080
 QEP  C19  H19  single    0.930  0.020  1.080
 QEP  C20  H20  single    0.930  0.020  1.080
 QEP  C24  H21  single    0.970  0.020  1.090
 QEP  C24  H22  single    0.970  0.020  1.090
 QEP  C26  H23  single    0.930  0.020  1.080
 QEP  C28  H24  single    0.930  0.020  1.080
 QEP  C29  H25  single    0.930  0.020  1.080
 QEP  C30  H26  single    0.930  0.020  1.080
 QEP  C31  H27  single    0.970  0.020  1.090
 QEP  C31  H28  single    0.970  0.020  1.090
 QEP  C34  H29  single    0.930  0.020  1.080
 QEP  C35  H30  single    0.930  0.020  1.080
 QEP  C36  H31  single    0.930  0.020  1.080
 QEP  C37  H32  single    0.930  0.020  1.080
 QEP  C39  H33  single    0.930  0.020  1.080
 QEP  C40  H34  single    0.930  0.020  1.080
 QEP  C41  H35  single    0.930  0.020  1.080
 QEP  N08  H36  single    0.860  0.020  1.020
 QEP  N14  H37  single    0.890  0.020  1.040
 QEP  N23  H38  single    0.860  0.020  1.020

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
 QEP  H3   C01  H2   107.97  3.000
 QEP  H3   C01  H1   108.62  3.000
 QEP  H2   C01  H1   107.52  3.000
 QEP  H3   C01  C02  112.57  3.000
 QEP  H2   C01  C02  109.19  3.000
 QEP  H1   C01  C02  110.82  3.000
 QEP  O05  C02  C04  103.20  3.000
 QEP  O05  C02  C03  110.64  3.000
 QEP  C04  C02  C03  109.60  3.000
 QEP  C03  C02  C01  112.15  3.000
 QEP  O05  C02  C01  111.25  3.000
 QEP  C04  C02  C01  109.63  3.000
 QEP  H6   C03  H5   108.45  3.000
 QEP  H6   C03  H4   107.95  3.000
 QEP  H5   C03  H4   107.77  3.000
 QEP  H6   C03  C02  112.56  3.000
 QEP  H5   C03  C02  110.76  3.000
 QEP  H4   C03  C02  109.21  3.000
 QEP  H9   C04  H8   107.88  3.000
 QEP  H9   C04  H7   107.85  3.000
 QEP  H8   C04  H7   108.42  3.000
 QEP  H9   C04  C02  109.72  3.000
 QEP  H8   C04  C02  111.43  3.000
 QEP  H7   C04  C02  111.42  3.000
 QEP  O07  C06  O05  125.52  3.000
 QEP  O07  C06  N08  124.27  3.000
 QEP  O05  C06  N08  110.19  3.000
 QEP  H10  C09  N08  104.39  3.000
 QEP  H10  C09  C31  108.43  3.000
 QEP  N08  C09  C31  111.50  3.000
 QEP  H10  C09  C10  107.03  3.000
 QEP  C31  C09  C10  111.67  3.000
 QEP  N08  C09  C10  113.34  3.000
 QEP  H12  C10  H11  107.89  3.000
 QEP  H12  C10  S11  108.58  3.000
 QEP  H11  C10  S11  109.72  3.000
 QEP  H12  C10  C09  111.82  3.000
 QEP  H11  C10  C09  108.88  3.000
 QEP  S11  C10  C09  109.91  3.000
 QEP  H14  C12  H13  107.97  3.000
 QEP  H14  C12  S11  110.34  3.000
 QEP  H13  C12  S11  108.87  3.000
 QEP  H14  C12  C13  109.59  3.000
 QEP  H13  C12  C13  109.65  3.000
 QEP  S11  C12  C13  110.38  3.000
 QEP  H15  C13  N14  109.55  3.000
 QEP  H15  C13  C21  109.51  3.000
 QEP  N14  C13  C21  111.79  3.000
 QEP  H15  C13  C12  108.33  3.000
 QEP  N14  C13  C12  110.00  3.000
 QEP  C21  C13  C12  107.58  3.000
 QEP  N14  C15  C20  119.40  3.000
 QEP  C20  C15  C16  118.13  3.000
 QEP  N14  C15  C16  122.45  3.000
 QEP  H16  C16  C17  118.63  3.000
 QEP  H16  C16  C15  120.96  3.000
 QEP  C17  C16  C15  120.41  3.000
 QEP  H17  C17  C18  120.05  3.000
 QEP  H17  C17  C16  118.78  3.000
 QEP  C18  C17  C16  121.17  3.000
 QEP  H18  C18  C19  120.67  3.000
 QEP  H18  C18  C17  120.73  3.000
 QEP  C19  C18  C17  118.60  3.000
 QEP  H19  C19  C20  119.10  3.000
 QEP  H19  C19  C18  120.06  3.000
 QEP  C20  C19  C18  120.84  3.000
 QEP  H20  C20  C19  119.72  3.000
 QEP  H20  C20  C15  119.43  3.000
 QEP  C19  C20  C15  120.84  3.000
 QEP  O22  C21  N23  124.33  3.000
 QEP  O22  C21  C13  120.97  3.000
 QEP  N23  C21  C13  114.68  3.000
 QEP  H22  C24  H21  107.07  3.000
 QEP  H22  C24  N23  108.67  3.000
 QEP  H21  C24  N23  108.32  3.000
 QEP  H22  C24  C25  110.03  3.000
 QEP  H21  C24  C25  110.38  3.000
 QEP  N23  C24  C25  112.21  3.000
 QEP  C30  C25  C26  117.36  3.000
 QEP  C26  C25  C24  121.01  3.000
 QEP  C30  C25  C24  121.62  3.000
 QEP  H23  C26  N27  116.29  3.000
 QEP  H23  C26  C25  119.64  3.000
 QEP  N27  C26  C25  124.07  3.000
 QEP  H24  C28  N27  116.66  3.000
 QEP  H24  C28  C29  120.24  3.000
 QEP  N27  C28  C29  123.10  3.000
 QEP  H25  C29  C30  121.09  3.000
 QEP  H25  C29  C28  120.36  3.000
 QEP  C30  C29  C28  118.55  3.000
 QEP  H26  C30  C29  120.32  3.000
 QEP  H26  C30  C25  120.54  3.000
 QEP  C29  C30  C25  119.13  3.000
 QEP  H28  C31  H27  106.54  3.000
 QEP  H28  C31  C32  108.71  3.000
 QEP  H27  C31  C32  111.30  3.000
 QEP  H28  C31  C09  108.58  3.000
 QEP  H27  C31  C09  108.02  3.000
 QEP  C32  C31  C09  113.43  3.000
 QEP  C41  C32  C33  118.90  3.000
 QEP  C41  C32  C31  119.41  3.000
 QEP  C33  C32  C31  121.66  3.000
 QEP  C38  C33  C34  118.07  3.000
 QEP  C38  C33  C32  119.28  3.000
 QEP  C34  C33  C32  122.64  3.000
 QEP  H29  C34  C35  118.88  3.000
 QEP  H29  C34  C33  119.90  3.000
 QEP  C35  C34  C33  121.21  3.000
 QEP  H30  C35  C36  119.77  3.000
 QEP  H30  C35  C34  119.76  3.000
 QEP  C36  C35  C34  120.47  3.000
 QEP  H31  C36  C37  120.26  3.000
 QEP  H31  C36  C35  119.89  3.000
 QEP  C37  C36  C35  119.86  3.000
 QEP  H32  C37  C38  118.72  3.000
 QEP  H32  C37  C36  120.33  3.000
 QEP  C38  C37  C36  120.95  3.000
 QEP  C39  C38  C37  120.98  3.000
 QEP  C39  C38  C33  119.59  3.000
 QEP  C37  C38  C33  119.43  3.000
 QEP  H33  C39  C40  120.65  3.000
 QEP  H33  C39  C38  119.08  3.000
 QEP  C40  C39  C38  120.27  3.000
 QEP  H34  C40  C41  119.57  3.000
 QEP  H34  C40  C39  120.30  3.000
 QEP  C41  C40  C39  120.13  3.000
 QEP  H35  C41  C40  118.97  3.000
 QEP  H35  C41  C32  119.21  3.000
 QEP  C40  C41  C32  121.82  3.000
 QEP  H36  N08  C09  116.78  3.000
 QEP  H36  N08  C06  117.63  3.000
 QEP  C09  N08  C06  122.92  3.000
 QEP  H37  N14  C15  115.19  3.000
 QEP  H37  N14  C13  114.86  3.000
 QEP  C15  N14  C13  122.15  3.000
 QEP  H38  N23  C24  117.05  3.000
 QEP  H38  N23  C21  118.81  3.000
 QEP  C24  N23  C21  123.82  3.000
 QEP  C28  N27  C26  117.79  3.000
 QEP  C06  O05  C02  122.15  3.000
 QEP  C12  S11  C10   98.50  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
 QEP  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 QEP  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 QEP  CONST_03  C19  C18  C17  C16     0.00   0.0  0
 QEP  CONST_04  C19  C20  C15  C16     0.00   0.0  0
 QEP  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 QEP  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 QEP  CONST_07  C28  C29  C30  C25     0.00   0.0  0
 QEP  CONST_08  C28  N27  C26  C25     0.00   0.0  0
 QEP  CONST_09  C29  C28  N27  C26     0.00   0.0  0
 QEP  CONST_10  C29  C30  C25  C26     0.00   0.0  0
 QEP  CONST_11  N27  C28  C29  C30     0.00   0.0  0
 QEP  CONST_12  N27  C26  C25  C30     0.00   0.0  0
 QEP  CONST_13  C35  C34  C33  C32   180.00   0.0  0
 QEP  CONST_14  C37  C38  C33  C32   180.00   0.0  0
 QEP  CONST_15  C39  C38  C33  C32     0.00   0.0  0
 QEP  CONST_16  C39  C40  C41  C32     0.00   0.0  0
 QEP  CONST_17  C36  C35  C34  C33     0.00   0.0  0
 QEP  CONST_18  C40  C41  C32  C33     0.00   0.0  0
 QEP  CONST_19  C36  C37  C38  C33     0.00   0.0  0
 QEP  CONST_20  C40  C39  C38  C33     0.00   0.0  0
 QEP  CONST_21  C37  C36  C35  C34     0.00   0.0  0
 QEP  CONST_22  C41  C32  C33  C34   180.00   0.0  0
 QEP  CONST_23  C37  C38  C33  C34     0.00   0.0  0
 QEP  CONST_24  C39  C38  C33  C34   180.00   0.0  0
 QEP  CONST_25  C38  C33  C34  C35     0.00   0.0  0
 QEP  CONST_26  C38  C37  C36  C35     0.00   0.0  0
 QEP  CONST_27  C39  C38  C37  C36   180.00   0.0  0
 QEP  CONST_28  C40  C39  C38  C37   180.00   0.0  0
 QEP  CONST_29  C41  C32  C33  C38     0.00   0.0  0
 QEP  CONST_30  C41  C40  C39  C38     0.00   0.0  0
 QEP  CONST_31  N14  C15  C16  C17   180.00   0.0  0
 QEP  CONST_32  N14  C15  C20  C19   180.00   0.0  0
 QEP  CONST_33  C29  C30  C25  C24   180.00   0.0  0
 QEP  CONST_34  N27  C26  C25  C24   180.00   0.0  0
 QEP  CONST_35  C34  C33  C32  C31     0.00   0.0  0
 QEP  CONST_36  C38  C33  C32  C31   180.00   0.0  0
 QEP  CONST_37  C40  C41  C32  C31   180.00   0.0  0
 QEP  CONST_38  H17  C17  C16  C15   180.00   0.0  0
 QEP  CONST_39  H19  C19  C20  C15   180.00   0.0  0
 QEP  CONST_40  H18  C18  C17  C16   180.00   0.0  0
 QEP  CONST_41  H20  C20  C15  C16   180.00   0.0  0
 QEP  CONST_42  H16  C16  C17  C18   180.00   0.0  0
 QEP  CONST_43  H25  C29  C30  C25   180.00   0.0  0
 QEP  CONST_44  H24  C28  N27  C26   180.00   0.0  0
 QEP  CONST_45  H26  C30  C25  C26   180.00   0.0  0
 QEP  CONST_46  H23  C26  N27  C28   180.00   0.0  0
 QEP  CONST_47  H29  C34  C33  C32     0.00   0.0  0
 QEP  CONST_48  H34  C40  C41  C32   180.00   0.0  0
 QEP  CONST_49  H30  C35  C34  C33   180.00   0.0  0
 QEP  CONST_50  H35  C41  C32  C33   180.00   0.0  0
 QEP  CONST_51  H32  C37  C38  C33   180.00   0.0  0
 QEP  CONST_52  H33  C39  C38  C33   180.00   0.0  0
 QEP  CONST_53  H31  C36  C35  C34   180.00   0.0  0
 QEP  CONST_56  H37  N14  C15  C16   180.00   0.0  0
 QEP  CONST_57  C24  N23  C21  C13   180.00   0.0  0
 QEP  CONST_58  O22  C21  N23  C24     0.00   0.0  0
 QEP  CONST_59  H38  N23  C21  C13     0.00   0.0  0
 QEP  Var_01    C33  C32  C31  C09    75.15  30.0  2
 QEP  Var_02    N23  C24  C25  C26   119.91  30.0  2
 QEP  Var_03    C25  C24  N23  C21    98.99  30.0  1
 QEP  Var_04    O07  C06  O05  C02   -10.81  30.0  3
 QEP  Var_05    O05  C06  N08  C09  -167.02  30.0  1
 QEP  Var_06    C13  C12  S11  C10   167.45  30.0  3
 QEP  Var_07    H7   C04  C02  C01    57.80  30.0  3
 QEP  Var_08    H4   C03  C02  C01    64.49  30.0  3
 QEP  Var_09    H1   C01  C02  C03   178.73  30.0  3
 QEP  Var_10    H11  C10  S11  C12    62.13  30.0  1

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
 QEP  chir_01  C09  N08  C31  C10  negativ
 QEP  chir_02  C13  N14  C21  C12  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
 QEP  plan-1  C15  0.020
 QEP  plan-1  C16  0.020
 QEP  plan-1  C17  0.020
 QEP  plan-1  C18  0.020
 QEP  plan-1  C19  0.020
 QEP  plan-1  C20  0.020
 QEP  plan-1  N14  0.020
 QEP  plan-1  H16  0.020
 QEP  plan-1  H17  0.020
 QEP  plan-1  H18  0.020
 QEP  plan-1  H19  0.020
 QEP  plan-1  H20  0.020
 QEP  plan-2  C24  0.020
 QEP  plan-2  C25  0.020
 QEP  plan-2  C26  0.020
 QEP  plan-2  C28  0.020
 QEP  plan-2  C29  0.020
 QEP  plan-2  C30  0.020
 QEP  plan-2  N27  0.020
 QEP  plan-2  H23  0.020
 QEP  plan-2  H24  0.020
 QEP  plan-2  H25  0.020
 QEP  plan-2  H26  0.020
 QEP  plan-3  C31  0.020
 QEP  plan-3  C32  0.020
 QEP  plan-3  C33  0.020
 QEP  plan-3  C34  0.020
 QEP  plan-3  C35  0.020
 QEP  plan-3  C36  0.020
 QEP  plan-3  C37  0.020
 QEP  plan-3  C38  0.020
 QEP  plan-3  C39  0.020
 QEP  plan-3  C40  0.020
 QEP  plan-3  C41  0.020
 QEP  plan-3  H29  0.020
 QEP  plan-3  H30  0.020
 QEP  plan-3  H31  0.020
 QEP  plan-3  H32  0.020
 QEP  plan-3  H33  0.020
 QEP  plan-3  H34  0.020
 QEP  plan-3  H35  0.020
 QEP  plan-4  C13  0.020
 QEP  plan-4  C21  0.020
 QEP  plan-4  C24  0.020
 QEP  plan-4  N23  0.020
 QEP  plan-4  O22  0.020
 QEP  plan-4  H38  0.020
 QEP  plan-5  C13  0.020
 QEP  plan-5  C15  0.020
 QEP  plan-5  N14  0.020
 QEP  plan-5  H37  0.020
 QEP  plan-6  C06  0.020
 QEP  plan-6  N08  0.020
 QEP  plan-6  O05  0.020
 QEP  plan-6  O07  0.020

