# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 05:09:40 2020
#   Inital geometry file: a 283 line input string
#   Ligand name: (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)[C@]1(OC(C)(C)[C@](O)(O1)C(=O)Nc2cccc(c2)C(=O)N3CC[C@@H](CC3)c4cccc(CN)c4)C(=O)Nc5cccc(c5)C(=O)N6CC[C@H](CC6)c7cccc(CN)c7
#
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
 2A4  2A4  (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide  ligand  120  62  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2A4
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
 2A4  O8   O  O     0  -0.485   5.0447   2.1814   3.6295
 2A4  C36  C  C     0   0.516   4.8844   1.7594   2.4917
 2A4  N5   N  NT    0  -0.438   4.7328   2.5599   1.4170
 2A4  C41  C  CH2   0  -0.327   4.9776   2.1491   0.0412
 2A4  C40  C  CH2   0  -0.404   6.3165   2.6914  -0.4463
 2A4  C39  C  CH1   0  -0.358   6.3831   4.2136  -0.2999
 2A4  C42  C  CR6   0   0.222   7.7001   4.7780  -0.7679
 2A4  C47  C  CR16  0  -0.400   7.7397   5.6818  -1.8244
 2A4  C46  C  CR6   0   0.107   8.9343   6.2333  -2.2835
 2A4  C48  C  CH2   0  -0.332   8.9162   7.1842  -3.4552
 2A4  N6   N  NH2   0  -0.795  10.0349   8.1088  -3.4364
 2A4  C45  C  CR16  0  -0.317  10.1194   5.8692  -1.6538
 2A4  C44  C  CR16  0  -0.222  10.0982   4.9704  -0.5943
 2A4  C43  C  CR16  0  -0.340   8.9015   4.4257  -0.1534
 2A4  C38  C  CH2   0  -0.413   6.0595   4.6088   1.1447
 2A4  C37  C  CH2   0  -0.326   4.7317   4.0054   1.5829
 2A4  C34  C  CR6   0  -0.054   4.7955   0.2796   2.2762
 2A4  C33  C  CR16  0  -0.290   5.8076  -0.5421   2.7610
 2A4  C32  C  CR16  0  -0.238   5.6827  -1.9155   2.6320
 2A4  C31  C  CR16  0  -0.313   4.5580  -2.4899   2.0550
 2A4  C35  C  CR16  0  -0.367   3.6680  -0.2816   1.6966
 2A4  C30  C  CR6   0   0.408   3.5354  -1.6659   1.5863
 2A4  N4   N  NH1   0  -0.746   2.3492  -2.1303   1.0085
 2A4  C29  C  C     0   0.483   2.0238  -3.3862   0.6305
 2A4  O7   O  O     0  -0.431   2.7283  -4.3654   0.7435
 2A4  C1   C  CT    0   0.369   0.5926  -3.4741   0.0609
 2A4  O6   O  OH1   0  -0.642   0.2523  -2.3349  -0.6577
 2A4  C2   C  CT    0   0.176  -0.4985  -3.7238   1.1496
 2A4  C28  C  CH3   0  -0.659  -1.2975  -2.4865   1.5242
 2A4  C3   C  CH3   0  -0.681   0.0492  -4.3827   2.4091
 2A4  O3   O  O2    0  -0.491   0.5289  -4.6205  -0.7216
 2A4  C4   C  CT    0   0.436  -0.8055  -5.0227  -0.7559
 2A4  O1   O  O2    0  -0.521  -1.3482  -4.6662   0.4811
 2A4  C5   C  CT    0   0.156  -0.8747  -6.5553  -0.9646
 2A4  C7   C  CH3   0  -0.685  -0.3482  -7.2848   0.2694
 2A4  O2   O  OH1   0  -0.674  -2.2567  -6.7955  -1.1499
 2A4  C6   C  CH3   0  -0.678  -0.0781  -7.0032  -2.1891
 2A4  C8   C  C     0   0.521  -1.5428  -4.2686  -1.8996
 2A4  O4   O  O     0  -0.455  -1.0226  -4.1368  -2.9895
 2A4  N1   N  NH1   0  -0.736  -2.7614  -3.8036  -1.5554
 2A4  C9   C  CR6   0   0.405  -3.6641  -3.0473  -2.3042
 2A4  C14  C  CR16  0  -0.389  -4.7992  -2.5962  -1.6289
 2A4  C13  C  CR6   0  -0.055  -5.7443  -1.8111  -2.2691
 2A4  C12  C  CR16  0  -0.277  -5.5823  -1.4904  -3.6143
 2A4  C11  C  CR16  0  -0.234  -4.4697  -1.9620  -4.2911
 2A4  C10  C  CR16  0  -0.315  -3.5056  -2.7318  -3.6544
 2A4  C15  C  C     0   0.518  -6.9859  -1.4361  -1.5192
 2A4  O5   O  O     0  -0.488  -7.6409  -2.3203  -0.9814
 2A4  N2   N  NT    0  -0.442  -7.3513  -0.1387  -1.5170
 2A4  C20  C  CH2   0  -0.323  -8.6080   0.2635  -0.9035
 2A4  C19  C  CH2   0  -0.411  -8.3711   0.9715   0.4231
 2A4  C18  C  CH1   0  -0.360  -7.4448   2.1759   0.2288
 2A4  C17  C  CH2   0  -0.405  -6.1543   1.7218  -0.4589
 2A4  C16  C  CH2   0  -0.324  -6.4495   0.9786  -1.7577
 2A4  C21  C  CR6   0   0.226  -7.1769   2.9101   1.5182
 2A4  C26  C  CR16  0  -0.389  -7.5703   4.2366   1.6667
 2A4  C25  C  CR6   0   0.103  -7.3396   4.9426   2.8456
 2A4  C27  C  CH2   0  -0.331  -7.7391   6.3911   2.9853
 2A4  N3   N  NH2   0  -0.794  -8.9058   6.7227   2.1876
 2A4  C24  C  CR16  0  -0.327  -6.7033   4.2918   3.8977
 2A4  C23  C  CR16  0  -0.225  -6.2992   2.9700   3.7648
 2A4  C22  C  CR16  0  -0.340  -6.5345   2.2812   2.5844
 2A4  H1   H  HCH2  0   0.277   4.9587   1.0665  -0.0458
 2A4  H2   H  HCH2  0   0.247   4.1675   2.5376  -0.5831
 2A4  H3   H  HCH2  0   0.228   7.1228   2.2219   0.1258
 2A4  H4   H  HCH2  0   0.249   6.4564   2.4060  -1.4915
 2A4  H5   H  HCH1  0   0.242   5.5959   4.6362  -0.9365
 2A4  H6   H  HCR6  0   0.237   6.8080   5.9711  -2.3010
 2A4  H7   H  HCH2  0   0.241   8.9813   6.5988  -4.3776
 2A4  H8   H  HCH2  0   0.213   7.9339   7.6758  -3.4864
 2A4  H9   H  HNH2  0   0.355  10.0316   8.6545  -4.2882
 2A4  H10  H  HNH2  0   0.344   9.9151   8.7696  -2.6791
 2A4  H12  H  HCR6  0   0.245  11.0561   6.2956  -1.9879
 2A4  H13  H  HCR6  0   0.248  11.0250   4.6961  -0.1057
 2A4  H14  H  HCR6  0   0.243   8.9096   3.7298   0.6771
 2A4  H15  H  HCH2  0   0.231   6.8501   4.2679   1.8199
 2A4  H16  H  HCH2  0   0.246   6.0069   5.6961   1.2351
 2A4  H17  H  HCH2  0   0.247   3.9208   4.4083   0.9681
 2A4  H18  H  HCH2  0   0.267   4.5100   4.2532   2.6174
 2A4  H19  H  HCR6  0   0.263   6.6885  -0.1142   3.2208
 2A4  H20  H  HCR6  0   0.266   6.4727  -2.5614   2.9919
 2A4  H21  H  HCR6  0   0.286   4.4894  -3.5624   1.9790
 2A4  H22  H  HCR6  0   0.283   2.8744   0.3596   1.3279
 2A4  H23  H  HNH1  0   0.422   1.6853  -1.4097   0.7610
 2A4  H24  H  HOH1  0   0.471   0.8177  -2.2591  -1.4382
 2A4  H25  H  HCH3  0   0.248  -1.7720  -2.0096   0.6701
 2A4  H26  H  HCH3  0   0.251  -2.0733  -2.7613   2.2393
 2A4  H27  H  HCH3  0   0.238  -0.6566  -1.7521   2.0135
 2A4  H28  H  HCH3  0   0.239   0.6529  -3.6797   2.9845
 2A4  H29  H  HCH3  0   0.257  -0.7845  -4.6894   3.0411
 2A4  H30  H  HCH3  0   0.255   0.6523  -5.2628   2.1954
 2A4  H31  H  HCH3  0   0.246  -0.9453  -7.0751   1.1550
 2A4  H32  H  HCH3  0   0.240  -0.3748  -8.3617   0.0912
 2A4  H33  H  HCH3  0   0.235   0.6874  -7.0143   0.4755
 2A4  H34  H  HOH1  0   0.456  -2.3832  -7.7363  -1.3147
 2A4  H35  H  HCH3  0   0.237   0.9824  -6.7776  -2.0871
 2A4  H36  H  HCH3  0   0.235  -0.1690  -8.0871  -2.2893
 2A4  H37  H  HCH3  0   0.249  -0.4389  -6.5523  -3.1104
 2A4  H38  H  HNH1  0   0.420  -3.0432  -3.9899  -0.6041
 2A4  H39  H  HCR6  0   0.275  -4.9380  -2.8554  -0.5854
 2A4  H40  H  HCR6  0   0.268  -6.3202  -0.8898  -4.1306
 2A4  H41  H  HCR6  0   0.265  -4.3425  -1.7284  -5.3400
 2A4  H42  H  HCR6  0   0.284  -2.6508  -3.0791  -4.2108
 2A4  H43  H  HCH2  0   0.246  -9.1125   0.9435  -1.5974
 2A4  H44  H  HCH2  0   0.266  -9.2477  -0.6057  -0.7774
 2A4  H45  H  HCH2  0   0.246  -9.3296   1.2946   0.8352
 2A4  H46  H  HCH2  0   0.231  -7.9327   0.2669   1.1358
 2A4  H47  H  HCH1  0   0.241  -7.9537   2.8691  -0.4521
 2A4  H48  H  HCH2  0   0.248  -5.5209   2.5828  -0.6842
 2A4  H49  H  HCH2  0   0.229  -5.5843   1.0675   0.2083
 2A4  H50  H  HCH2  0   0.276  -5.5225   0.6314  -2.2056
 2A4  H51  H  HCH2  0   0.245  -6.9214   1.6582  -2.4742
 2A4  H52  H  HCR6  0   0.239  -8.0783   4.7361   0.8500
 2A4  H53  H  HCH2  0   0.213  -7.8520   6.6176   4.0543
 2A4  H54  H  HCH2  0   0.240  -6.9088   7.0141   2.6369
 2A4  H55  H  HNH2  0   0.343  -9.7225   6.2720   2.5806
 2A4  H56  H  HNH2  0   0.354  -9.0791   7.7175   2.2485
 2A4  H58  H  HCR6  0   0.243  -6.5256   4.8184   4.8287
 2A4  H59  H  HCR6  0   0.250  -5.8058   2.4723   4.5902
 2A4  H60  H  HCR6  0   0.244  -6.2186   1.2478   2.5002

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
 2A4  C24  C23  aromatic  1.389  0.020  1.389
 2A4  C24  C25  aromatic  1.391  0.020  1.391
 2A4  C27  N3   single    1.452  0.020  1.452
 2A4  C27  C25  single    1.509  0.020  1.509
 2A4  C23  C22  aromatic  1.387  0.020  1.387
 2A4  C25  C26  aromatic  1.393  0.020  1.393
 2A4  C22  C21  aromatic  1.395  0.020  1.395
 2A4  C26  C21  aromatic  1.392  0.020  1.392
 2A4  C21  C18  single    1.508  0.020  1.508
 2A4  C18  C17  single    1.531  0.020  1.531
 2A4  C18  C19  single    1.532  0.020  1.532
 2A4  C17  C16  single    1.525  0.020  1.525
 2A4  C19  C20  single    1.522  0.020  1.522
 2A4  C16  N2   single    1.456  0.020  1.456
 2A4  O6   C1   single    1.389  0.020  1.389
 2A4  C12  C11  aromatic  1.385  0.020  1.385
 2A4  C12  C13  aromatic  1.392  0.020  1.392
 2A4  N2   C20  single    1.455  0.020  1.455
 2A4  N2   C15  single    1.348  0.020  1.348
 2A4  C11  C10  aromatic  1.388  0.020  1.388
 2A4  O7   C29  double    1.212  0.020  1.212
 2A4  C13  C15  single    1.498  0.020  1.498
 2A4  C13  C14  aromatic  1.385  0.020  1.385
 2A4  C15  O5   double    1.225  0.020  1.225
 2A4  C10  C9   aromatic  1.396  0.020  1.396
 2A4  C1   C29  single    1.543  0.020  1.543
 2A4  C1   O3   single    1.389  0.020  1.389
 2A4  C1   C2   single    1.561  0.020  1.561
 2A4  C29  N4   single    1.351  0.020  1.351
 2A4  C28  C2   single    1.520  0.020  1.520
 2A4  C14  C9   aromatic  1.396  0.020  1.396
 2A4  C9   N1   single    1.396  0.020  1.396
 2A4  O3   C4   single    1.394  0.020  1.394
 2A4  C31  C32  aromatic  1.388  0.020  1.388
 2A4  C31  C30  aromatic  1.394  0.020  1.394
 2A4  C2   C3   single    1.523  0.020  1.523
 2A4  C2   O1   single    1.434  0.020  1.434
 2A4  O4   C8   double    1.215  0.020  1.215
 2A4  N4   C30  single    1.399  0.020  1.399
 2A4  N1   C8   single    1.349  0.020  1.349
 2A4  C8   C4   single    1.556  0.020  1.556
 2A4  C32  C33  aromatic  1.385  0.020  1.385
 2A4  C30  C35  aromatic  1.395  0.020  1.395
 2A4  C4   O1   single    1.397  0.020  1.397
 2A4  C4   C5   single    1.548  0.020  1.548
 2A4  C33  C34  aromatic  1.391  0.020  1.391
 2A4  C7   C5   single    1.527  0.020  1.527
 2A4  C35  C34  aromatic  1.386  0.020  1.386
 2A4  C5   O2   single    1.415  0.020  1.415
 2A4  C5   C6   single    1.528  0.020  1.528
 2A4  C34  C36  single    1.498  0.020  1.498
 2A4  O8   C36  double    1.224  0.020  1.224
 2A4  C36  N5   single    1.349  0.020  1.349
 2A4  N5   C41  single    1.456  0.020  1.456
 2A4  N5   C37  single    1.455  0.020  1.455
 2A4  C41  C40  single    1.525  0.020  1.525
 2A4  C37  C38  single    1.523  0.020  1.523
 2A4  C40  C39  single    1.531  0.020  1.531
 2A4  C38  C39  single    1.532  0.020  1.532
 2A4  C39  C42  single    1.507  0.020  1.507
 2A4  C42  C47  aromatic  1.391  0.020  1.391
 2A4  C42  C43  aromatic  1.395  0.020  1.395
 2A4  C47  C46  aromatic  1.394  0.020  1.394
 2A4  N6   C48  single    1.451  0.020  1.451
 2A4  C43  C44  aromatic  1.387  0.020  1.387
 2A4  C46  C48  single    1.509  0.020  1.509
 2A4  C46  C45  aromatic  1.391  0.020  1.391
 2A4  C44  C45  aromatic  1.390  0.020  1.390
 2A4  C41  H1   single    0.970  0.020  1.090
 2A4  C41  H2   single    0.970  0.020  1.090
 2A4  C40  H3   single    0.970  0.020  1.090
 2A4  C40  H4   single    0.970  0.020  1.090
 2A4  C39  H5   single    0.970  0.020  1.090
 2A4  C47  H6   single    0.930  0.020  1.080
 2A4  C48  H7   single    0.970  0.020  1.090
 2A4  C48  H8   single    0.970  0.020  1.090
 2A4  N6   H9   single    0.890  0.020  1.040
 2A4  N6   H10  single    0.890  0.020  1.040
 2A4  C45  H12  single    0.930  0.020  1.080
 2A4  C44  H13  single    0.930  0.020  1.080
 2A4  C43  H14  single    0.930  0.020  1.080
 2A4  C38  H15  single    0.970  0.020  1.090
 2A4  C38  H16  single    0.970  0.020  1.090
 2A4  C37  H17  single    0.970  0.020  1.090
 2A4  C37  H18  single    0.970  0.020  1.090
 2A4  C33  H19  single    0.930  0.020  1.080
 2A4  C32  H20  single    0.930  0.020  1.080
 2A4  C31  H21  single    0.930  0.020  1.080
 2A4  C35  H22  single    0.930  0.020  1.080
 2A4  N4   H23  single    0.860  0.020  1.020
 2A4  O6   H24  single    0.850  0.020  0.980
 2A4  C28  H25  single    0.970  0.020  1.090
 2A4  C28  H26  single    0.970  0.020  1.090
 2A4  C28  H27  single    0.970  0.020  1.090
 2A4  C3   H28  single    0.970  0.020  1.090
 2A4  C3   H29  single    0.970  0.020  1.090
 2A4  C3   H30  single    0.970  0.020  1.090
 2A4  C7   H31  single    0.970  0.020  1.090
 2A4  C7   H32  single    0.970  0.020  1.090
 2A4  C7   H33  single    0.970  0.020  1.090
 2A4  O2   H34  single    0.850  0.020  0.980
 2A4  C6   H35  single    0.970  0.020  1.090
 2A4  C6   H36  single    0.970  0.020  1.090
 2A4  C6   H37  single    0.970  0.020  1.090
 2A4  N1   H38  single    0.860  0.020  1.020
 2A4  C14  H39  single    0.930  0.020  1.080
 2A4  C12  H40  single    0.930  0.020  1.080
 2A4  C11  H41  single    0.930  0.020  1.080
 2A4  C10  H42  single    0.930  0.020  1.080
 2A4  C20  H43  single    0.970  0.020  1.090
 2A4  C20  H44  single    0.970  0.020  1.090
 2A4  C19  H45  single    0.970  0.020  1.090
 2A4  C19  H46  single    0.970  0.020  1.090
 2A4  C18  H47  single    0.970  0.020  1.090
 2A4  C17  H48  single    0.970  0.020  1.090
 2A4  C17  H49  single    0.970  0.020  1.090
 2A4  C16  H50  single    0.970  0.020  1.090
 2A4  C16  H51  single    0.970  0.020  1.090
 2A4  C26  H52  single    0.930  0.020  1.080
 2A4  C27  H53  single    0.970  0.020  1.090
 2A4  C27  H54  single    0.970  0.020  1.090
 2A4  N3   H55  single    0.890  0.020  1.040
 2A4  N3   H56  single    0.890  0.020  1.040
 2A4  C24  H58  single    0.930  0.020  1.080
 2A4  C23  H59  single    0.930  0.020  1.080
 2A4  C22  H60  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
 2A4  C34  C36  N5   117.71  3.000
 2A4  N5   C36  O8   123.43  3.000
 2A4  C34  C36  O8   118.82  3.000
 2A4  C37  N5   C41  112.83  3.000
 2A4  C37  N5   C36  119.92  3.000
 2A4  C41  N5   C36  124.50  3.000
 2A4  H2   C41  H1   107.18  3.000
 2A4  H2   C41  C40  109.97  3.000
 2A4  H1   C41  C40  110.13  3.000
 2A4  H2   C41  N5   108.32  3.000
 2A4  H1   C41  N5   110.72  3.000
 2A4  C40  C41  N5   110.45  3.000
 2A4  H4   C40  H3   107.08  3.000
 2A4  H4   C40  C39  110.23  3.000
 2A4  H3   C40  C39  110.15  3.000
 2A4  H4   C40  C41  108.99  3.000
 2A4  H3   C40  C41  109.10  3.000
 2A4  C39  C40  C41  111.18  3.000
 2A4  H5   C39  C38  107.23  3.000
 2A4  H5   C39  C42  107.61  3.000
 2A4  C38  C39  C42  112.38  3.000
 2A4  H5   C39  C40  107.24  3.000
 2A4  C42  C39  C40  112.37  3.000
 2A4  C38  C39  C40  109.72  3.000
 2A4  C43  C42  C47  118.31  3.000
 2A4  C43  C42  C39  121.41  3.000
 2A4  C47  C42  C39  120.27  3.000
 2A4  H6   C47  C46  119.04  3.000
 2A4  H6   C47  C42  118.83  3.000
 2A4  C46  C47  C42  122.13  3.000
 2A4  C45  C46  C48  121.79  3.000
 2A4  C45  C46  C47  118.54  3.000
 2A4  C48  C46  C47  119.66  3.000
 2A4  H8   C48  H7   105.58  3.000
 2A4  H8   C48  N6   113.86  3.000
 2A4  H7   C48  N6   107.80  3.000
 2A4  H8   C48  C46  108.34  3.000
 2A4  H7   C48  C46  108.46  3.000
 2A4  N6   C48  C46  112.46  3.000
 2A4  H10  N6   H9   106.11  3.000
 2A4  H10  N6   C48  109.53  3.000
 2A4  H9   N6   C48  109.29  3.000
 2A4  H12  C45  C44  120.24  3.000
 2A4  H12  C45  C46  119.66  3.000
 2A4  C44  C45  C46  120.11  3.000
 2A4  H13  C44  C43  119.71  3.000
 2A4  H13  C44  C45  119.65  3.000
 2A4  C43  C44  C45  120.64  3.000
 2A4  H14  C43  C44  119.31  3.000
 2A4  H14  C43  C42  120.42  3.000
 2A4  C44  C43  C42  120.27  3.000
 2A4  H16  C38  H15  107.09  3.000
 2A4  H16  C38  C37  109.18  3.000
 2A4  H15  C38  C37  109.21  3.000
 2A4  H16  C38  C39  110.18  3.000
 2A4  H15  C38  C39  110.42  3.000
 2A4  C37  C38  C39  110.69  3.000
 2A4  H18  C37  H17  107.44  3.000
 2A4  H18  C37  C38  111.19  3.000
 2A4  H17  C37  C38  109.79  3.000
 2A4  H18  C37  N5   109.59  3.000
 2A4  H17  C37  N5   107.59  3.000
 2A4  C38  C37  N5   111.11  3.000
 2A4  C35  C34  C33  119.89  3.000
 2A4  C35  C34  C36  120.55  3.000
 2A4  C33  C34  C36  119.35  3.000
 2A4  H19  C33  C32  120.34  3.000
 2A4  H19  C33  C34  120.46  3.000
 2A4  C32  C33  C34  119.19  3.000
 2A4  H20  C32  C31  118.86  3.000
 2A4  H20  C32  C33  119.67  3.000
 2A4  C31  C32  C33  121.47  3.000
 2A4  H21  C31  C30  121.19  3.000
 2A4  H21  C31  C32  119.52  3.000
 2A4  C30  C31  C32  119.29  3.000
 2A4  H22  C35  C30  119.35  3.000
 2A4  H22  C35  C34  119.84  3.000
 2A4  C30  C35  C34  120.80  3.000
 2A4  N4   C30  C35  116.28  3.000
 2A4  C35  C30  C31  119.35  3.000
 2A4  N4   C30  C31  124.37  3.000
 2A4  H23  N4   C29  115.85  3.000
 2A4  H23  N4   C30  114.93  3.000
 2A4  C29  N4   C30  128.92  3.000
 2A4  C1   C29  O7   121.86  3.000
 2A4  C1   C29  N4   112.31  3.000
 2A4  O7   C29  N4   125.80  3.000
 2A4  O3   C1   C2   103.22  3.000
 2A4  C2   C1   O6   108.69  3.000
 2A4  O3   C1   O6   111.97  3.000
 2A4  C2   C1   C29  113.57  3.000
 2A4  O3   C1   C29  107.30  3.000
 2A4  O6   C1   C29  111.81  3.000
 2A4  H24  O6   C1   109.79  3.000
 2A4  O1   C2   C3   108.31  3.000
 2A4  O1   C2   C28  109.77  3.000
 2A4  C3   C2   C28  109.72  3.000
 2A4  O1   C2   C1   101.19  3.000
 2A4  C3   C2   C1   113.23  3.000
 2A4  C28  C2   C1   114.15  3.000
 2A4  H27  C28  H26  107.08  3.000
 2A4  H27  C28  H25  108.27  3.000
 2A4  H26  C28  H25  108.38  3.000
 2A4  H27  C28  C2   110.48  3.000
 2A4  H26  C28  C2   109.30  3.000
 2A4  H25  C28  C2   113.14  3.000
 2A4  H30  C3   H29  108.07  3.000
 2A4  H30  C3   H28  108.56  3.000
 2A4  H29  C3   H28  107.38  3.000
 2A4  H30  C3   C2   112.75  3.000
 2A4  H29  C3   C2   109.03  3.000
 2A4  H28  C3   C2   110.88  3.000
 2A4  C4   O3   C1   107.20  3.000
 2A4  C8   C4   C5   111.07  3.000
 2A4  C5   C4   O1   110.77  3.000
 2A4  C8   C4   O1   110.07  3.000
 2A4  C5   C4   O3   109.37  3.000
 2A4  O1   C4   O3   106.05  3.000
 2A4  C8   C4   O3   109.38  3.000
 2A4  C4   O1   C2   110.50  3.000
 2A4  C6   C5   O2   110.76  3.000
 2A4  C6   C5   C7   109.13  3.000
 2A4  O2   C5   C7   111.19  3.000
 2A4  C6   C5   C4   112.02  3.000
 2A4  O2   C5   C4   103.26  3.000
 2A4  C7   C5   C4   110.40  3.000
 2A4  H33  C7   H32  107.38  3.000
 2A4  H33  C7   H31  108.63  3.000
 2A4  H32  C7   H31  108.03  3.000
 2A4  H33  C7   C5   111.21  3.000
 2A4  H32  C7   C5   109.33  3.000
 2A4  H31  C7   C5   112.10  3.000
 2A4  H34  O2   C5   108.44  3.000
 2A4  H37  C6   H36  107.82  3.000
 2A4  H37  C6   H35  108.46  3.000
 2A4  H36  C6   H35  107.18  3.000
 2A4  H37  C6   C5   112.61  3.000
 2A4  H36  C6   C5   108.72  3.000
 2A4  H35  C6   C5   111.83  3.000
 2A4  N1   C8   O4   125.33  3.000
 2A4  N1   C8   C4   114.05  3.000
 2A4  O4   C8   C4   120.61  3.000
 2A4  H38  N1   C9   115.15  3.000
 2A4  H38  N1   C8   115.41  3.000
 2A4  C9   N1   C8   129.36  3.000
 2A4  C10  C9   C14  119.17  3.000
 2A4  C14  C9   N1   116.20  3.000
 2A4  C10  C9   N1   124.63  3.000
 2A4  H39  C14  C13  119.53  3.000
 2A4  H39  C14  C9   119.51  3.000
 2A4  C13  C14  C9   120.96  3.000
 2A4  C15  C13  C12  121.49  3.000
 2A4  C15  C13  C14  118.42  3.000
 2A4  C12  C13  C14  119.84  3.000
 2A4  H40  C12  C11  120.23  3.000
 2A4  H40  C12  C13  120.62  3.000
 2A4  C11  C12  C13  119.15  3.000
 2A4  H41  C11  C10  118.86  3.000
 2A4  H41  C11  C12  119.64  3.000
 2A4  C10  C11  C12  121.50  3.000
 2A4  H42  C10  C11  119.53  3.000
 2A4  H42  C10  C9   121.12  3.000
 2A4  C11  C10  C9   119.35  3.000
 2A4  N2   C15  O5   123.31  3.000
 2A4  O5   C15  C13  118.83  3.000
 2A4  N2   C15  C13  117.80  3.000
 2A4  C16  N2   C20  113.11  3.000
 2A4  C20  N2   C15  120.06  3.000
 2A4  C16  N2   C15  124.78  3.000
 2A4  H44  C20  H43  107.40  3.000
 2A4  H44  C20  C19  111.26  3.000
 2A4  H43  C20  C19  109.58  3.000
 2A4  H44  C20  N2   109.65  3.000
 2A4  H43  C20  N2   107.60  3.000
 2A4  C19  C20  N2   111.20  3.000
 2A4  H46  C19  H45  107.24  3.000
 2A4  H46  C19  C18  110.29  3.000
 2A4  H45  C19  C18  110.24  3.000
 2A4  H46  C19  C20  109.30  3.000
 2A4  H45  C19  C20  109.26  3.000
 2A4  C18  C19  C20  110.44  3.000
 2A4  H47  C18  C21  107.79  3.000
 2A4  H47  C18  C17  107.43  3.000
 2A4  C21  C18  C17  112.26  3.000
 2A4  H47  C18  C19  107.17  3.000
 2A4  C17  C18  C19  109.48  3.000
 2A4  C21  C18  C19  112.45  3.000
 2A4  H49  C17  H48  107.15  3.000
 2A4  H49  C17  C16  109.18  3.000
 2A4  H48  C17  C16  108.71  3.000
 2A4  H49  C17  C18  110.02  3.000
 2A4  H48  C17  C18  110.34  3.000
 2A4  C16  C17  C18  111.34  3.000
 2A4  H51  C16  H50  107.24  3.000
 2A4  H51  C16  C17  109.77  3.000
 2A4  H50  C16  C17  109.97  3.000
 2A4  H51  C16  N2   108.53  3.000
 2A4  H50  C16  N2   110.58  3.000
 2A4  C17  C16  N2   110.67  3.000
 2A4  C22  C21  C26  118.58  3.000
 2A4  C26  C21  C18  120.35  3.000
 2A4  C22  C21  C18  121.07  3.000
 2A4  H52  C26  C25  118.80  3.000
 2A4  H52  C26  C21  119.43  3.000
 2A4  C25  C26  C21  121.77  3.000
 2A4  C24  C25  C27  120.01  3.000
 2A4  C27  C25  C26  121.39  3.000
 2A4  C24  C25  C26  118.59  3.000
 2A4  H54  C27  H53  105.68  3.000
 2A4  H54  C27  N3   107.74  3.000
 2A4  H53  C27  N3   113.89  3.000
 2A4  H54  C27  C25  108.42  3.000
 2A4  H53  C27  C25  108.37  3.000
 2A4  N3   C27  C25  112.40  3.000
 2A4  H56  N3   H55  106.03  3.000
 2A4  H56  N3   C27  109.22  3.000
 2A4  H55  N3   C27  109.48  3.000
 2A4  H58  C24  C23  119.79  3.000
 2A4  H58  C24  C25  119.81  3.000
 2A4  C23  C24  C25  120.40  3.000
 2A4  H59  C23  C22  119.86  3.000
 2A4  H59  C23  C24  119.82  3.000
 2A4  C22  C23  C24  120.32  3.000
 2A4  H60  C22  C23  119.35  3.000
 2A4  H60  C22  C21  120.32  3.000
 2A4  C23  C22  C21  120.33  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
 2A4  CONST_01  C45  C46  C47  C42    0.00   0.0  0
 2A4  CONST_02  C45  C44  C43  C42    0.00   0.0  0
 2A4  CONST_03  C44  C43  C42  C47    0.00   0.0  0
 2A4  CONST_04  C44  C45  C46  C47    0.00   0.0  0
 2A4  CONST_05  C43  C42  C47  C46    0.00   0.0  0
 2A4  CONST_06  C43  C44  C45  C46    0.00   0.0  0
 2A4  CONST_07  C31  C32  C33  C34    0.00   0.0  0
 2A4  CONST_08  C31  C30  C35  C34    0.00   0.0  0
 2A4  CONST_09  C30  C31  C32  C33    0.00   0.0  0
 2A4  CONST_10  C30  C35  C34  C33    0.00   0.0  0
 2A4  CONST_11  C35  C30  C31  C32    0.00   0.0  0
 2A4  CONST_12  C35  C34  C33  C32    0.00   0.0  0
 2A4  CONST_13  C12  C11  C10  C9     0.00   0.0  0
 2A4  CONST_14  C12  C13  C14  C9     0.00   0.0  0
 2A4  CONST_15  C11  C12  C13  C14    0.00   0.0  0
 2A4  CONST_16  C11  C10  C9   C14    0.00   0.0  0
 2A4  CONST_17  C10  C11  C12  C13    0.00   0.0  0
 2A4  CONST_18  C10  C9   C14  C13    0.00   0.0  0
 2A4  CONST_19  C24  C23  C22  C21    0.00   0.0  0
 2A4  CONST_20  C24  C25  C26  C21    0.00   0.0  0
 2A4  CONST_21  C23  C24  C25  C26    0.00   0.0  0
 2A4  CONST_22  C23  C22  C21  C26    0.00   0.0  0
 2A4  CONST_23  C22  C23  C24  C25    0.00   0.0  0
 2A4  CONST_24  C22  C21  C26  C25    0.00   0.0  0
 2A4  CONST_25  C46  C47  C42  C39  180.00   0.0  0
 2A4  CONST_26  C44  C43  C42  C39  180.00   0.0  0
 2A4  CONST_27  C23  C22  C21  C18  180.00   0.0  0
 2A4  CONST_28  C25  C26  C21  C18  180.00   0.0  0
 2A4  CONST_29  C32  C33  C34  C36  180.00   0.0  0
 2A4  CONST_30  C30  C35  C34  C36  180.00   0.0  0
 2A4  CONST_31  C48  C46  C47  C42  180.00   0.0  0
 2A4  CONST_32  C44  C45  C46  C48  180.00   0.0  0
 2A4  CONST_33  N4   C30  C35  C34  180.00   0.0  0
 2A4  CONST_34  N4   C30  C31  C32  180.00   0.0  0
 2A4  CONST_35  C11  C10  C9   N1   180.00   0.0  0
 2A4  CONST_36  C13  C14  C9   N1   180.00   0.0  0
 2A4  CONST_37  C15  C13  C14  C9   180.00   0.0  0
 2A4  CONST_38  C15  C13  C12  C11  180.00   0.0  0
 2A4  CONST_39  C27  C25  C26  C21  180.00   0.0  0
 2A4  CONST_40  C23  C24  C25  C27  180.00   0.0  0
 2A4  CONST_42  C34  C36  N5   C37  180.00   0.0  0
 2A4  CONST_44  C20  N2   C15  C13  180.00   0.0  0
 2A4  CONST_45  H6   C47  C42  C39    0.00   0.0  0
 2A4  CONST_46  H14  C43  C42  C39    0.00   0.0  0
 2A4  CONST_47  H13  C44  C43  C42  180.00   0.0  0
 2A4  CONST_48  H12  C45  C46  C47  180.00   0.0  0
 2A4  CONST_49  H20  C32  C33  C34  180.00   0.0  0
 2A4  CONST_50  H21  C31  C32  C33  180.00   0.0  0
 2A4  CONST_51  H22  C35  C34  C33  180.00   0.0  0
 2A4  CONST_52  H19  C33  C32  C31  180.00   0.0  0
 2A4  CONST_53  H41  C11  C10  C9   180.00   0.0  0
 2A4  CONST_54  H40  C12  C13  C14  180.00   0.0  0
 2A4  CONST_55  H42  C10  C9   C14  180.00   0.0  0
 2A4  CONST_56  H39  C14  C13  C12  180.00   0.0  0
 2A4  CONST_57  H60  C22  C21  C18    0.00   0.0  0
 2A4  CONST_58  H52  C26  C21  C18    0.00   0.0  0
 2A4  CONST_59  H59  C23  C22  C21  180.00   0.0  0
 2A4  CONST_60  H58  C24  C25  C26  180.00   0.0  0
 2A4  CONST_62  C37  N5   C36  O8     0.00   0.0  0
 2A4  CONST_63  C1   C29  N4   C30  180.00   0.0  0
 2A4  CONST_64  C9   N1   C8   C4   180.00   0.0  0
 2A4  CONST_66  C20  N2   C15  O5     0.00   0.0  0
 2A4  CONST_67  C29  N4   C30  C31    0.00   0.0  0
 2A4  CONST_68  C29  N4   C30  C35  180.00   0.0  0
 2A4  CONST_69  C10  C9   N1   C8     0.00   0.0  0
 2A4  CONST_70  C14  C9   N1   C8   180.00   0.0  0
 2A4  CONST_71  H23  N4   C30  C31  180.00   0.0  0
 2A4  CONST_72  H38  N1   C9   C14    0.00   0.0  0
 2A4  CONST_73  O7   C29  N4   C30    0.00   0.0  0
 2A4  CONST_74  C9   N1   C8   O4     0.00   0.0  0
 2A4  Var_01    C39  C40  C41  N5   -55.91  30.0  1
 2A4  Var_02    C39  C38  C37  N5    55.75  30.0  1
 2A4  Var_03    C38  C37  N5   C41  -58.72  30.0  1
 2A4  Var_04    C37  N5   C41  C40   58.45  30.0  1
 2A4  Var_05    C18  C17  C16  N2   -55.21  30.0  1
 2A4  Var_06    C18  C19  C20  N2    56.30  30.0  1
 2A4  Var_07    C17  C16  N2   C20   57.28  30.0  1
 2A4  Var_08    C16  N2   C20  C19  -58.25  30.0  1
 2A4  Var_09    C33  C34  C36  N5   128.69  30.0  1
 2A4  Var_10    N2   C15  C13  C14  130.74  30.0  2
 2A4  Var_11    N6   C48  C46  C47  153.63  30.0  2
 2A4  Var_12    N3   C27  C25  C26   30.39  30.0  2
 2A4  Var_13    H25  C28  C2   C1    55.63  30.0  3
 2A4  Var_14    H28  C3   C2   C1    72.20  30.0  3
 2A4  Var_15    H9   N6   C48  C46  174.01  30.0  3
 2A4  Var_16    H31  C7   C5   C4    62.05  30.0  3
 2A4  Var_17    H35  C6   C5   C4    62.25  30.0  3
 2A4  Var_18    H55  N3   C27  C25   69.52  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
 2A4  chir_01  C39  C40  C38  C42  negativ
 2A4  chir_02  C1   C29  O3   C2   negativ
 2A4  chir_03  C4   O1   O3   C5   negativ
 2A4  chir_04  C18  C21  C17  C19  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
 2A4  plan-1  O8   0.020
 2A4  plan-1  C36  0.020
 2A4  plan-1  N5   0.020
 2A4  plan-1  C41  0.020
 2A4  plan-1  C37  0.020
 2A4  plan-1  C34  0.020
 2A4  plan-2  C4   0.020
 2A4  plan-2  C8   0.020
 2A4  plan-2  O4   0.020
 2A4  plan-2  N1   0.020
 2A4  plan-2  C9   0.020
 2A4  plan-2  H38  0.020
 2A4  plan-3  C39  0.020
 2A4  plan-3  C42  0.020
 2A4  plan-3  C47  0.020
 2A4  plan-3  C46  0.020
 2A4  plan-3  C48  0.020
 2A4  plan-3  C45  0.020
 2A4  plan-3  C44  0.020
 2A4  plan-3  C43  0.020
 2A4  plan-3  H6   0.020
 2A4  plan-3  H12  0.020
 2A4  plan-3  H13  0.020
 2A4  plan-3  H14  0.020
 2A4  plan-4  C36  0.020
 2A4  plan-4  C34  0.020
 2A4  plan-4  C33  0.020
 2A4  plan-4  C32  0.020
 2A4  plan-4  C31  0.020
 2A4  plan-4  C35  0.020
 2A4  plan-4  C30  0.020
 2A4  plan-4  N4   0.020
 2A4  plan-4  H19  0.020
 2A4  plan-4  H20  0.020
 2A4  plan-4  H21  0.020
 2A4  plan-4  H22  0.020
 2A4  plan-5  N1   0.020
 2A4  plan-5  C9   0.020
 2A4  plan-5  C14  0.020
 2A4  plan-5  C13  0.020
 2A4  plan-5  C12  0.020
 2A4  plan-5  C11  0.020
 2A4  plan-5  C10  0.020
 2A4  plan-5  C15  0.020
 2A4  plan-5  H39  0.020
 2A4  plan-5  H40  0.020
 2A4  plan-5  H41  0.020
 2A4  plan-5  H42  0.020
 2A4  plan-6  C30  0.020
 2A4  plan-6  N4   0.020
 2A4  plan-6  C29  0.020
 2A4  plan-6  O7   0.020
 2A4  plan-6  C1   0.020
 2A4  plan-6  H23  0.020
 2A4  plan-7  C18  0.020
 2A4  plan-7  C21  0.020
 2A4  plan-7  C26  0.020
 2A4  plan-7  C25  0.020
 2A4  plan-7  C27  0.020
 2A4  plan-7  C24  0.020
 2A4  plan-7  C23  0.020
 2A4  plan-7  C22  0.020
 2A4  plan-7  H52  0.020
 2A4  plan-7  H58  0.020
 2A4  plan-7  H59  0.020
 2A4  plan-7  H60  0.020
 2A4  plan-8  C13  0.020
 2A4  plan-8  C15  0.020
 2A4  plan-8  O5   0.020
 2A4  plan-8  N2   0.020
 2A4  plan-8  C20  0.020
 2A4  plan-8  C16  0.020

