# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:01:53 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: (2S)-2-(acetylamino)-N-[(1S,2S)-3-{2-[(2S)-2-(acetylamino)-3-methylbutanoyl]-1-(cyclohexylmethyl)hydrazino}-1-benzyl-2-hydroxypropyl]-3-methylbutanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)=O)C(C)C
#
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
 C20  C20  '(2S)-2-(acetylamino)-N-[(1S,2S)-3-{2-[(2S)-2-(acetylamino)-3-methylbutanoyl]-1-(cyclohexylmethyl)hydrazino}-1-benzyl-2-hydroxypropyl]-3-methylbutanamide (non-preferred name)'  ligand  92  41  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C20
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
 C20  C1    C  CH3   0  -0.778   0.5048   1.2586  -7.4774
 C20  C2    C  C     0   0.529   0.6526   0.2709  -6.3467
 C20  O3    O  O     0  -0.502   0.7475  -0.9308  -6.5520
 C20  N4    N  NH1   0  -0.623   0.6752   0.8171  -5.1163
 C20  C5    C  CH1   0  -0.217   0.7426   0.0588  -3.8971
 C20  C6    C  CH1   0  -0.235   2.1237   0.1549  -3.2091
 C20  C7    C  CH3   0  -0.657   3.2177  -0.3944  -4.1170
 C20  C8    C  CH3   0  -0.684   2.4586   1.5710  -2.7537
 C20  C9    C  C     0   0.570  -0.3645   0.5248  -2.9536
 C20  O10   O  O     0  -0.480  -0.9220   1.6017  -3.0936
 C20  N11   N  NH1   0  -0.634  -0.6159  -0.3285  -1.9490
 C20  C12   C  CH1   0  -0.095  -1.6042  -0.1171  -0.9151
 C20  C13   C  CH2   0  -0.518  -2.7794  -1.0918  -1.0888
 C20  C14   C  CR6   0   0.147  -3.4259  -0.9404  -2.4356
 C20  C15   C  CR16  0  -0.306  -2.9913  -1.6945  -3.5232
 C20  C16   C  CR16  0  -0.235  -3.5482  -1.5166  -4.7825
 C20  C17   C  CR16  0  -0.274  -4.5570  -0.5817  -4.9723
 C20  C18   C  CR16  0  -0.242  -5.0020   0.1731  -3.8944
 C20  C19   C  CR16  0  -0.305  -4.4369  -0.0046  -2.6389
 C20  C20   C  CH1   0   0.038  -0.9611  -0.2233   0.4673
 C20  O21   O  OH1   0  -0.689  -0.4258  -1.5144   0.6090
 C20  C22   C  CH2   0  -0.296   0.1238   0.8381   0.6316
 C20  N23   N  NT    0  -0.311   0.9046   0.6167   1.8346
 C20  C24   C  CH2   0  -0.262   2.2529   1.1752   1.7832
 C20  C25   C  CH1   0  -0.269   3.2004   0.3394   0.9287
 C20  C26   C  CH2   0  -0.420   4.5252   1.0762   0.7371
 C20  C27   C  CH2   0  -0.438   5.5033   0.2614  -0.1016
 C20  C28   C  CH2   0  -0.427   5.7346  -1.1221   0.4960
 C20  C29   C  CH2   0  -0.433   4.4158  -1.8631   0.6926
 C20  C30   C  CH2   0  -0.405   3.4345  -1.0458   1.5259
 C20  N31   N  NH1   0  -0.500   0.2182   0.9858   2.9694
 C20  C32   C  C     0   0.564  -0.2144   0.0666   3.8495
 C20  O33   O  O     0  -0.477  -0.0897  -1.1383   3.6942
 C20  C34   C  CH1   0  -0.178  -0.8845   0.6499   5.0857
 C20  N35   N  NH1   0  -0.636  -2.0177  -0.1850   5.4027
 C20  C36   C  CH1   0  -0.235   0.0949   0.7952   6.2738
 C20  C37   C  CH3   0  -0.659   0.6097  -0.5364   6.8062
 C20  C38   C  CH3   0  -0.674   1.2499   1.7350   5.9426
 C20  C39   C  C     0   0.526  -3.1274   0.2749   6.0069
 C20  O40   O  O     0  -0.506  -3.2748   1.4487   6.3210
 C20  C41   C  CH3   0  -0.777  -4.1929  -0.7596   6.2682
 C20  H11   H  HCH3  0   0.248   0.4668   2.2952  -7.1489
 C20  H12A  H  HCH3  0   0.266   1.3396   1.1450  -8.1683
 C20  H13   H  HCH3  0   0.266  -0.4078   1.0395  -8.0318
 C20  HN4   H  HNH1  0   0.396   0.5155   1.8079  -5.0302
 C20  H5    H  HCH1  0   0.285   0.5693  -0.9902  -4.1497
 C20  H6    H  HCH1  0   0.228   2.0781  -0.4893  -2.3234
 C20  H71   H  HCH3  0   0.235   4.1644  -0.4466  -3.5763
 C20  H72   H  HCH3  0   0.232   2.9803  -1.3967  -4.4747
 C20  H73   H  HCH3  0   0.224   3.3719   0.2459  -4.9866
 C20  H81   H  HCH3  0   0.234   2.4453   2.2755  -3.5871
 C20  H82   H  HCH3  0   0.234   1.7739   1.9415  -1.9892
 C20  H83   H  HCH3  0   0.240   3.4615   1.5989  -2.3249
 C20  HN1   H  HNH1  0   0.399  -0.1344  -1.2151  -1.9438
 C20  H12   H  HCH1  0   0.272  -1.9794   0.9021  -1.0273
 C20  H131  H  HCH2  0   0.255  -2.4263  -2.1165  -0.9538
 C20  H132  H  HCH2  0   0.253  -3.5055  -0.9004  -0.2948
 C20  H15   H  HCR6  0   0.243  -2.2079  -2.4304  -3.3846
 C20  H16   H  HCR6  0   0.249  -3.1966  -2.1133  -5.6147
 C20  H17   H  HCR6  0   0.251  -4.9960  -0.4446  -5.9522
 C20  H18   H  HCR6  0   0.251  -5.7919   0.9010  -4.0296
 C20  H19   H  HCR6  0   0.243  -4.7894   0.5914  -1.8046
 C20  H20   H  HCH1  0   0.215  -1.7561  -0.0416   1.2073
 C20  HO1   H  HOH1  0   0.461   0.0771  -1.5195   1.4355
 C20  H221  H  HCH2  0   0.237   0.8107   0.7656  -0.2113
 C20  H222  H  HCH2  0   0.229  -0.3201   1.8436   0.6027
 C20  H241  H  HCH2  0   0.222   2.2354   2.2146   1.4206
 C20  H242  H  HCH2  0   0.243   2.6387   1.2024   2.8049
 C20  H25   H  HCH1  0   0.221   2.7628   0.2065  -0.0705
 C20  H261  H  HCH2  0   0.226   4.3452   2.0479   0.2676
 C20  H262  H  HCH2  0   0.213   4.9696   1.2852   1.7177
 C20  H271  H  HCH2  0   0.208   5.1024   0.1517  -1.1164
 C20  H272  H  HCH2  0   0.229   6.4496   0.7981  -0.2021
 C20  H281  H  HCH2  0   0.226   6.4046  -1.7023  -0.1434
 C20  H282  H  HCH2  0   0.208   6.2388  -1.0194   1.4634
 C20  H291  H  HCH2  0   0.207   3.9698  -2.0774  -0.2854
 C20  H292  H  HCH2  0   0.227   4.5931  -2.8316   1.1667
 C20  H301  H  HCH2  0   0.204   3.8287  -0.9285   2.5431
 C20  H302  H  HCH2  0   0.232   2.4849  -1.5751   1.6208
 C20  HN3   H  HNH1  0   0.398   0.0191   1.9683   3.1232
 C20  H34   H  HCH1  0   0.280  -1.2613   1.6494   4.8533
 C20  HN5   H  HNH1  0   0.401  -1.9468  -1.1672   5.1887
 C20  H36   H  HCH1  0   0.247  -0.4992   1.2671   7.0622
 C20  H371  H  HCH3  0   0.233   1.1966  -0.3688   7.7100
 C20  H372  H  HCH3  0   0.229  -0.2032  -1.2134   7.0704
 C20  H373  H  HCH3  0   0.224   1.2539  -1.0439   6.0869
 C20  H381  H  HCH3  0   0.224   1.9599   1.2800   5.2491
 C20  H382  H  HCH3  0   0.232   0.9041   2.6723   5.5018
 C20  H383  H  HCH3  0   0.243   1.8002   1.9841   6.8505
 C20  H411  H  HCH3  0   0.266  -4.4006  -0.8014   7.3373
 C20  H412  H  HCH3  0   0.267  -5.1154  -0.4604   5.7709
 C20  H413  H  HCH3  0   0.249  -3.9249  -1.7584   5.9295

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
 C20  C1   C2    single    1.509  0.020  1.509
 C20  C1   H11   single    0.970  0.020  1.090
 C20  C1   H12A  single    0.970  0.020  1.090
 C20  C1   H13   single    0.970  0.020  1.090
 C20  C2   O3    double    1.223  0.020  1.223
 C20  C2   N4    single    1.346  0.020  1.346
 C20  N4   C5    single    1.437  0.020  1.437
 C20  N4   HN4   single    0.860  0.020  1.020
 C20  C5   C6    single    1.546  0.020  1.546
 C20  C5   C9    single    1.527  0.020  1.527
 C20  C5   H5    single    0.970  0.020  1.090
 C20  C6   C7    single    1.524  0.020  1.524
 C20  C6   C8    single    1.525  0.020  1.525
 C20  C6   H6    single    0.970  0.020  1.090
 C20  C7   H71   single    0.970  0.020  1.090
 C20  C7   H72   single    0.970  0.020  1.090
 C20  C7   H73   single    0.970  0.020  1.090
 C20  C8   H81   single    0.970  0.020  1.090
 C20  C8   H82   single    0.970  0.020  1.090
 C20  C8   H83   single    0.970  0.020  1.090
 C20  C9   O10   double    1.221  0.020  1.221
 C20  C9   N11   single    1.342  0.020  1.342
 C20  N11  C12   single    1.446  0.020  1.446
 C20  N11  HN1   single    0.860  0.020  1.020
 C20  C12  C13   single    1.537  0.020  1.537
 C20  C12  C20   single    1.528  0.020  1.528
 C20  C12  H12   single    0.970  0.020  1.090
 C20  C13  C14   single    1.502  0.020  1.502
 C20  C13  H131  single    0.970  0.020  1.090
 C20  C13  H132  single    0.970  0.020  1.090
 C20  C14  C15   aromatic  1.393  0.020  1.393
 C20  C14  C19   aromatic  1.393  0.020  1.393
 C20  C15  C16   aromatic  1.388  0.020  1.388
 C20  C15  H15   single    0.930  0.020  1.080
 C20  C16  C17   aromatic  1.388  0.020  1.388
 C20  C16  H16   single    0.930  0.020  1.080
 C20  C17  C18   aromatic  1.389  0.020  1.389
 C20  C17  H17   single    0.930  0.020  1.080
 C20  C18  C19   aromatic  1.388  0.020  1.388
 C20  C18  H18   single    0.930  0.020  1.080
 C20  C19  H19   single    0.930  0.020  1.080
 C20  C20  O21   single    1.405  0.020  1.405
 C20  C20  C22   single    1.527  0.020  1.527
 C20  C20  H20   single    0.970  0.020  1.090
 C20  O21  HO1   single    0.850  0.020  0.980
 C20  C22  N23   single    1.451  0.020  1.451
 C20  C22  H221  single    0.970  0.020  1.090
 C20  C22  H222  single    0.970  0.020  1.090
 C20  N23  C24   single    1.460  0.020  1.460
 C20  N23  N31   single    1.377  0.020  1.377
 C20  C24  C25   single    1.525  0.020  1.525
 C20  C24  H241  single    0.970  0.020  1.090
 C20  C24  H242  single    0.970  0.020  1.090
 C20  C25  C26   single    1.528  0.020  1.528
 C20  C25  C30   single    1.527  0.020  1.527
 C20  C25  H25   single    0.970  0.020  1.090
 C20  C26  C27   single    1.525  0.020  1.525
 C20  C26  H261  single    0.970  0.020  1.090
 C20  C26  H262  single    0.970  0.020  1.090
 C20  C27  C28   single    1.525  0.020  1.525
 C20  C27  H271  single    0.970  0.020  1.090
 C20  C27  H272  single    0.970  0.020  1.090
 C20  C28  C29   single    1.525  0.020  1.525
 C20  C28  H281  single    0.970  0.020  1.090
 C20  C28  H282  single    0.970  0.020  1.090
 C20  C29  C30   single    1.525  0.020  1.525
 C20  C29  H291  single    0.970  0.020  1.090
 C20  C29  H292  single    0.970  0.020  1.090
 C20  C30  H301  single    0.970  0.020  1.090
 C20  C30  H302  single    0.970  0.020  1.090
 C20  N31  C32   single    1.344  0.020  1.344
 C20  N31  HN3   single    0.860  0.020  1.020
 C20  C32  O33   double    1.221  0.020  1.221
 C20  C32  C34   single    1.522  0.020  1.522
 C20  C34  N35   single    1.443  0.020  1.443
 C20  C34  C36   single    1.547  0.020  1.547
 C20  C34  H34   single    0.970  0.020  1.090
 C20  N35  C39   single    1.345  0.020  1.345
 C20  N35  HN5   single    0.860  0.020  1.020
 C20  C36  C37   single    1.524  0.020  1.524
 C20  C36  C38   single    1.525  0.020  1.525
 C20  C36  H36   single    0.970  0.020  1.090
 C20  C37  H371  single    0.970  0.020  1.090
 C20  C37  H372  single    0.970  0.020  1.090
 C20  C37  H373  single    0.970  0.020  1.090
 C20  C38  H381  single    0.970  0.020  1.090
 C20  C38  H382  single    0.970  0.020  1.090
 C20  C38  H383  single    0.970  0.020  1.090
 C20  C39  O40   double    1.224  0.020  1.224
 C20  C39  C41   single    1.508  0.020  1.508
 C20  C41  H411  single    0.970  0.020  1.090
 C20  C41  H412  single    0.970  0.020  1.090
 C20  C41  H413  single    0.970  0.020  1.090

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
 C20  H13   C1   H12A  107.34  3.000
 C20  H13   C1   H11   108.40  3.000
 C20  H12A  C1   H11   108.51  3.000
 C20  H13   C1   C2    109.37  3.000
 C20  H12A  C1   C2    109.39  3.000
 C20  H11   C1   C2    113.63  3.000
 C20  N4    C2   O3    123.42  3.000
 C20  N4    C2   C1    114.90  3.000
 C20  O3    C2   C1    121.68  3.000
 C20  HN4   N4   C5    117.00  3.000
 C20  HN4   N4   C2    118.32  3.000
 C20  C5    N4   C2    124.19  3.000
 C20  H5    C5   C9    108.71  3.000
 C20  H5    C5   C6    107.71  3.000
 C20  C9    C5   C6    110.71  3.000
 C20  H5    C5   N4    107.63  3.000
 C20  C9    C5   N4    109.21  3.000
 C20  C6    C5   N4    112.74  3.000
 C20  H6    C6   C8    108.28  3.000
 C20  H6    C6   C7    107.42  3.000
 C20  C8    C6   C7    110.79  3.000
 C20  H6    C6   C5    106.61  3.000
 C20  C8    C6   C5    112.76  3.000
 C20  C7    C6   C5    110.72  3.000
 C20  H73   C7   H72   107.98  3.000
 C20  H73   C7   H71   107.48  3.000
 C20  H72   C7   H71   107.90  3.000
 C20  H73   C7   C6    111.40  3.000
 C20  H72   C7   C6    111.74  3.000
 C20  H71   C7   C6    110.17  3.000
 C20  H83   C8   H82   107.02  3.000
 C20  H83   C8   H81   107.14  3.000
 C20  H82   C8   H81   107.95  3.000
 C20  H83   C8   C6    110.06  3.000
 C20  H82   C8   C6    112.75  3.000
 C20  H81   C8   C6    111.64  3.000
 C20  N11   C9   O10   124.15  3.000
 C20  N11   C9   C5    113.84  3.000
 C20  O10   C9   C5    121.96  3.000
 C20  HN1   N11  C12   116.81  3.000
 C20  HN1   N11  C9    118.25  3.000
 C20  C12   N11  C9    124.78  3.000
 C20  H12   C12  C20   107.60  3.000
 C20  H12   C12  C13   108.52  3.000
 C20  C20   C12  C13   112.34  3.000
 C20  H12   C12  N11   107.33  3.000
 C20  C20   C12  N11   110.42  3.000
 C20  C13   C12  N11   110.44  3.000
 C20  H132  C13  H131  106.82  3.000
 C20  H132  C13  C14   110.36  3.000
 C20  H131  C13  C14   110.16  3.000
 C20  H132  C13  C12   108.36  3.000
 C20  H131  C13  C12   109.50  3.000
 C20  C14   C13  C12   111.51  3.000
 C20  C19   C14  C15   118.44  3.000
 C20  C19   C14  C13   120.75  3.000
 C20  C15   C14  C13   120.76  3.000
 C20  H15   C15  C16   119.53  3.000
 C20  H15   C15  C14   119.56  3.000
 C20  C16   C15  C14   120.91  3.000
 C20  H16   C16  C17   120.13  3.000
 C20  H16   C16  C15   119.76  3.000
 C20  C17   C16  C15   120.11  3.000
 C20  H17   C17  C18   120.24  3.000
 C20  H17   C17  C16   120.25  3.000
 C20  C18   C17  C16   119.51  3.000
 C20  H18   C18  C19   119.74  3.000
 C20  H18   C18  C17   120.14  3.000
 C20  C19   C18  C17   120.12  3.000
 C20  H19   C19  C18   119.55  3.000
 C20  H19   C19  C14   119.54  3.000
 C20  C18   C19  C14   120.91  3.000
 C20  H20   C20  C22   109.03  3.000
 C20  H20   C20  O21   111.03  3.000
 C20  C22   C20  O21   110.94  3.000
 C20  H20   C20  C12   107.01  3.000
 C20  C22   C20  C12   110.37  3.000
 C20  O21   C20  C12   108.39  3.000
 C20  HO1   O21  C20   106.81  3.000
 C20  H222  C22  H221  107.15  3.000
 C20  H222  C22  N23   112.24  3.000
 C20  H221  C22  N23   106.97  3.000
 C20  H222  C22  C20   110.25  3.000
 C20  H221  C22  C20   108.57  3.000
 C20  N23   C22  C20   111.44  3.000
 C20  N31   N23  C24   112.76  3.000
 C20  N31   N23  C22   111.97  3.000
 C20  C24   N23  C22   114.16  3.000
 C20  H242  C24  H241  106.87  3.000
 C20  H242  C24  C25   108.55  3.000
 C20  H241  C24  C25   110.05  3.000
 C20  H242  C24  N23   107.62  3.000
 C20  H241  C24  N23   110.97  3.000
 C20  C25   C24  N23   112.57  3.000
 C20  H25   C25  C30   107.88  3.000
 C20  H25   C25  C26   106.83  3.000
 C20  C30   C25  C26   110.71  3.000
 C20  H25   C25  C24   109.16  3.000
 C20  C30   C25  C24   111.92  3.000
 C20  C26   C25  C24   110.16  3.000
 C20  H262  C26  H261  106.33  3.000
 C20  H262  C26  C27   109.50  3.000
 C20  H261  C26  C27   110.13  3.000
 C20  H262  C26  C25   109.33  3.000
 C20  H261  C26  C25   109.84  3.000
 C20  C27   C26  C25   111.57  3.000
 C20  H272  C27  H271  106.30  3.000
 C20  H272  C27  C28   110.51  3.000
 C20  H271  C27  C28   109.11  3.000
 C20  H272  C27  C26   110.11  3.000
 C20  H271  C27  C26   109.14  3.000
 C20  C28   C27  C26   111.51  3.000
 C20  H282  C28  H281  106.52  3.000
 C20  H282  C28  C29   109.24  3.000
 C20  H281  C28  C29   110.34  3.000
 C20  H282  C28  C27   109.31  3.000
 C20  H281  C28  C27   110.21  3.000
 C20  C29   C28  C27   111.11  3.000
 C20  H292  C29  H291  106.25  3.000
 C20  H292  C29  C30   110.02  3.000
 C20  H291  C29  C30   109.31  3.000
 C20  H292  C29  C28   110.25  3.000
 C20  H291  C29  C28   109.37  3.000
 C20  C30   C29  C28   111.50  3.000
 C20  H302  C30  H301  106.49  3.000
 C20  H302  C30  C29   110.33  3.000
 C20  H301  C30  C29   109.44  3.000
 C20  H302  C30  C25   109.92  3.000
 C20  H301  C30  C25   108.71  3.000
 C20  C29   C30  C25   111.79  3.000
 C20  HN3   N31  C32   120.00  3.000
 C20  HN3   N31  N23   118.85  3.000
 C20  C32   N31  N23   121.12  3.000
 C20  C34   C32  O33   121.75  3.000
 C20  C34   C32  N31   114.29  3.000
 C20  O33   C32  N31   123.96  3.000
 C20  H34   C34  C36   107.20  3.000
 C20  H34   C34  N35   107.76  3.000
 C20  C36   C34  N35   112.52  3.000
 C20  H34   C34  C32   109.24  3.000
 C20  C36   C34  C32   112.40  3.000
 C20  N35   C34  C32   107.60  3.000
 C20  HN5   N35  C39   119.13  3.000
 C20  HN5   N35  C34   117.52  3.000
 C20  C39   N35  C34   123.30  3.000
 C20  H36   C36  C38   107.57  3.000
 C20  H36   C36  C37   107.97  3.000
 C20  C38   C36  C37   111.00  3.000
 C20  H36   C36  C34   104.49  3.000
 C20  C38   C36  C34   111.75  3.000
 C20  C37   C36  C34   113.59  3.000
 C20  H373  C37  H372  108.14  3.000
 C20  H373  C37  H371  107.47  3.000
 C20  H372  C37  H371  107.20  3.000
 C20  H373  C37  C36   112.07  3.000
 C20  H372  C37  C36   112.05  3.000
 C20  H371  C37  C36   109.70  3.000
 C20  H383  C38  H382  107.45  3.000
 C20  H383  C38  H381  107.21  3.000
 C20  H382  C38  H381  107.89  3.000
 C20  H383  C38  C36   110.00  3.000
 C20  H382  C38  C36   112.12  3.000
 C20  H381  C38  C36   111.93  3.000
 C20  C41   C39  O40   121.90  3.000
 C20  C41   C39  N35   115.24  3.000
 C20  O40   C39  N35   122.87  3.000
 C20  H413  C41  H412  108.57  3.000
 C20  H413  C41  H411  108.49  3.000
 C20  H412  C41  H411  107.26  3.000
 C20  H413  C41  C39   113.69  3.000
 C20  H412  C41  C39   109.31  3.000
 C20  H411  C41  C39   109.33  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
 C20  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 C20  CONST_02  C17   C18  C19  C14     0.00   0.0  0
 C20  CONST_03  C18   C19  C14  C15     0.00   0.0  0
 C20  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 C20  CONST_05  C19   C14  C15  C16     0.00   0.0  0
 C20  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 C20  CONST_07  C16   C15  C14  C13   180.00   0.0  0
 C20  CONST_08  C18   C19  C14  C13   180.00   0.0  0
 C20  CONST_09  H16   C16  C15  C14   180.00   0.0  0
 C20  CONST_10  H18   C18  C19  C14   180.00   0.0  0
 C20  CONST_11  H19   C19  C14  C15   180.00   0.0  0
 C20  CONST_12  H17   C17  C16  C15   180.00   0.0  0
 C20  CONST_13  H15   C15  C16  C17   180.00   0.0  0
 C20  CONST_14  C5    N4   C2   C1    180.00   0.0  0
 C20  CONST_15  C5    N4   C2   O3      0.00   0.0  0
 C20  CONST_16  C12   N11  C9   C5    180.00   0.0  0
 C20  CONST_17  C12   N11  C9   O10     0.00   0.0  0
 C20  CONST_18  O33   C32  N31  N23     0.00   0.0  0
 C20  CONST_19  C34   C32  N31  N23   180.00   0.0  0
 C20  CONST_20  O40   C39  N35  C34     0.00   0.0  0
 C20  CONST_21  C41   C39  N35  C34   180.00   0.0  0
 C20  CONST_22  HN4   N4   C2   C1      0.00   0.0  0
 C20  CONST_23  HN1   N11  C9   C5      0.00   0.0  0
 C20  CONST_24  HN3   N31  C32  O33   180.00   0.0  0
 C20  CONST_25  HN5   N35  C39  O40   180.00   0.0  0
 C20  Var_01    C28   C27  C26  C25   -55.50  30.0  1
 C20  Var_02    C28   C29  C30  C25    55.07  30.0  1
 C20  Var_03    C29   C28  C27  C26    54.98  30.0  1
 C20  Var_04    C30   C29  C28  C27   -54.69  30.0  1
 C20  Var_05    C15   C14  C13  C12    90.39  30.0  2
 C20  Var_06    C25   C24  N23  C22   -76.02  30.0  3
 C20  Var_07    C24   N23  C22  C20   154.83  30.0  3
 C20  Var_08    C32   N31  N23  C22   110.69  30.0  2
 C20  Var_09    H11   C1   C2   O3   -177.96  30.0  3
 C20  Var_10    H71   C7   C6   C5   -172.45  30.0  3
 C20  Var_11    H81   C8   C6   C5    -58.07  30.0  3
 C20  Var_12    H371  C37  C36  C34  -173.34  30.0  3
 C20  Var_13    H381  C38  C36  C34   -72.87  30.0  3
 C20  Var_14    H411  C41  C39  N35   121.33  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
 C20  chir_01  C5   N4   C6   C9   negativ
 C20  chir_02  C12  N11  C13  C20  negativ
 C20  chir_03  C20  O21  C12  C22  positiv
 C20  chir_04  C25  C30  C26  C24  positiv
 C20  chir_05  C34  N35  C32  C36  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
 C20  plan-1  C13  0.020
 C20  plan-1  C14  0.020
 C20  plan-1  C15  0.020
 C20  plan-1  C16  0.020
 C20  plan-1  C17  0.020
 C20  plan-1  C18  0.020
 C20  plan-1  C19  0.020
 C20  plan-1  H15  0.020
 C20  plan-1  H16  0.020
 C20  plan-1  H17  0.020
 C20  plan-1  H18  0.020
 C20  plan-1  H19  0.020
 C20  plan-2  C1   0.020
 C20  plan-2  C2   0.020
 C20  plan-2  O3   0.020
 C20  plan-2  N4   0.020
 C20  plan-2  C5   0.020
 C20  plan-2  HN4  0.020
 C20  plan-3  C5   0.020
 C20  plan-3  C9   0.020
 C20  plan-3  O10  0.020
 C20  plan-3  N11  0.020
 C20  plan-3  C12  0.020
 C20  plan-3  HN1  0.020
 C20  plan-4  N23  0.020
 C20  plan-4  N31  0.020
 C20  plan-4  C32  0.020
 C20  plan-4  O33  0.020
 C20  plan-4  C34  0.020
 C20  plan-4  HN3  0.020
 C20  plan-5  C34  0.020
 C20  plan-5  N35  0.020
 C20  plan-5  C39  0.020
 C20  plan-5  O40  0.020
 C20  plan-5  C41  0.020
 C20  plan-5  HN5  0.020

