# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 23:23:31 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(O)(O)CC)NC(=O)[C@H]4CCCCN4C1=O
#
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
 YED  YED  (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone  ligand  97  46  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YED
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
 YED  O6   O  O     0  -0.465  75.4761  36.1663   0.1561
 YED  C10  C  C     0   0.565  75.1488  35.2676   0.9098
 YED  N1   N  NH1   0  -0.658  76.0418  34.4875   1.5525
 YED  C11  C  CH1   0  -0.168  77.4670  34.7276   1.5115
 YED  C12  C  CH1   0  -0.283  78.1526  34.1342   2.7570
 YED  C14  C  CH2   0  -0.427  77.5576  34.7040   4.0548
 YED  C15  C  CH3   0  -0.676  77.6235  36.2177   4.2050
 YED  C13  C  CH3   0  -0.671  79.6641  34.3426   2.7058
 YED  C16  C  C     0   0.566  78.1795  34.3176   0.2065
 YED  O5   O  O     0  -0.477  78.8419  35.1786  -0.3516
 YED  N2   N  NT    0  -0.450  78.1784  33.0285  -0.2337
 YED  C32  C  CH2   0  -0.302  78.9362  32.7386  -1.4536
 YED  C31  C  CH2   0  -0.445  79.4720  31.3179  -1.4718
 YED  C30  C  CH2   0  -0.447  78.3625  30.3068  -1.2384
 YED  C29  C  CH2   0  -0.438  77.6836  30.6314   0.0793
 YED  C17  C  CH1   0  -0.256  77.1532  32.0669   0.1226
 YED  C18  C  C     0   0.588  75.9067  32.2981  -0.7456
 YED  O4   O  O     0  -0.462  75.8470  33.2088  -1.5529
 YED  N3   N  NH1   0  -0.661  74.8510  31.4871  -0.5228
 YED  C19  C  CH1   0  -0.169  73.5397  31.8464  -1.0364
 YED  C20  C  CH2   0  -0.466  72.4829  30.8807  -0.4983
 YED  C21  C  CH2   0  -0.430  71.0641  31.2723  -0.8896
 YED  C22  C  CH2   0  -0.413  70.0220  30.2759  -0.3997
 YED  C23  C  CH2   0  -0.406  68.6031  30.7256  -0.7254
 YED  C24  C  CH2   0  -0.514  67.5484  29.7646  -0.1917
 YED  C25  C  CT    0   0.505  66.0985  30.2159  -0.4162
 YED  O2   O  OH1   0  -0.671  65.8523  31.4604   0.1855
 YED  C26  C  CH2   0  -0.467  65.0912  29.1687   0.0850
 YED  C27  C  CH3   0  -0.687  65.1287  28.8999   1.5836
 YED  O1   O  OH1   0  -0.667  65.8597  30.4842  -1.7757
 YED  C28  C  C     0   0.518  73.2208  33.3012  -0.6627
 YED  O3   O  O     0  -0.454  72.8081  34.1124  -1.4680
 YED  N4   N  NH1   0  -0.627  73.4191  33.5755   0.6485
 YED  C9   C  CH1   0  -0.221  73.6747  34.9060   1.1563
 YED  C8   C  CH2   0  -0.524  73.2789  34.9792   2.6311
 YED  C7   C  CR5   0  -0.037  73.6725  36.2589   3.2935
 YED  C33  C  CR15  0  -0.075  73.7073  37.5107   2.7444
 YED  N    N  NR5   0  -0.254  74.1109  38.4019   3.6993
 YED  O    O  OC2   0  -0.385  74.2627  39.7275   3.4955
 YED  C    C  CH3   0  -0.406  75.5716  40.0345   3.0076
 YED  C6   C  CR56  0   0.017  74.0797  36.4046   4.6596
 YED  C1   C  CR56  0   0.376  74.3525  37.7710   4.8812
 YED  C5   C  CR16  0  -0.360  74.2481  35.5057   5.7186
 YED  C4   C  CR16  0  -0.268  74.6789  35.9840   6.9399
 YED  C3   C  CR16  0  -0.279  74.9428  37.3513   7.1321
 YED  C2   C  CR16  0  -0.298  74.7827  38.2662   6.1101
 YED  H1   H  HNH1  0   0.408  75.7034  33.8215   2.2293
 YED  H2   H  HCH1  0   0.274  77.6199  35.8085   1.5364
 YED  H3   H  HCH1  0   0.249  77.9742  33.0522   2.7748
 YED  H4   H  HCH2  0   0.232  76.5181  34.3843   4.1689
 YED  H5   H  HCH2  0   0.233  78.0934  34.2363   4.8852
 YED  H6   H  HCH3  0   0.238  77.2270  36.5127   5.1766
 YED  H7   H  HCH3  0   0.226  78.6446  36.5945   4.1353
 YED  H8   H  HCH3  0   0.223  77.0237  36.7331   3.4531
 YED  H9   H  HCH3  0   0.238  80.1160  33.9896   3.6331
 YED  H10  H  HCH3  0   0.240  80.1274  33.7862   1.8913
 YED  H11  H  HCH3  0   0.228  79.9310  35.3934   2.5870
 YED  H12  H  HCH2  0   0.261  79.7619  33.4411  -1.5148
 YED  H13  H  HCH2  0   0.233  78.3055  32.9052  -2.3318
 YED  H14  H  HCH2  0   0.243  79.9604  31.1518  -2.4337
 YED  H15  H  HCH2  0   0.225  80.2393  31.2026  -0.7005
 YED  H16  H  HCH2  0   0.226  77.6407  30.3404  -2.0611
 YED  H17  H  HCH2  0   0.245  78.7615  29.2914  -1.2127
 YED  H18  H  HCH2  0   0.252  76.8750  29.9315   0.2948
 YED  H19  H  HCH2  0   0.250  78.4037  30.5211   0.8944
 YED  H20  H  HCH1  0   0.295  76.8393  32.2350   1.1513
 YED  H21  H  HNH1  0   0.411  74.8967  30.8050   0.2195
 YED  H22  H  HCH1  0   0.280  73.5390  31.7992  -2.1279
 YED  H23  H  HCH2  0   0.256  72.7097  29.8810  -0.8782
 YED  H24  H  HCH2  0   0.236  72.5556  30.8220   0.5931
 YED  H25  H  HCH2  0   0.226  70.8228  32.2544  -0.4727
 YED  H26  H  HCH2  0   0.224  70.9945  31.3734  -1.9772
 YED  H27  H  HCH2  0   0.215  70.2122  29.2920  -0.8411
 YED  H28  H  HCH2  0   0.212  70.1252  30.1503   0.6836
 YED  H29  H  HCH2  0   0.212  68.4468  31.7227  -0.3026
 YED  H30  H  HCH2  0   0.216  68.4994  30.8321  -1.8081
 YED  H31  H  HCH2  0   0.228  67.7140  29.6101   0.8802
 YED  H32  H  HCH2  0   0.227  67.6809  28.7783  -0.6499
 YED  H33  H  HOH1  0   0.453  66.2895  31.4879   1.0421
 YED  H34  H  HCH2  0   0.230  64.0908  29.5118  -0.1950
 YED  H35  H  HCH2  0   0.216  65.2615  28.2306  -0.4535
 YED  H36  H  HCH3  0   0.236  64.3455  28.1945   1.8610
 YED  H37  H  HCH3  0   0.226  66.0776  28.4688   1.9038
 YED  H38  H  HCH3  0   0.220  64.9607  29.8095   2.1616
 YED  H39  H  HOH1  0   0.446  65.9175  29.6580  -2.2672
 YED  H40  H  HNH1  0   0.399  73.7522  32.8156   1.2238
 YED  H41  H  HCH1  0   0.289  73.0780  35.6155   0.5830
 YED  H42  H  HCH2  0   0.276  72.1992  34.8157   2.6931
 YED  H43  H  HCH2  0   0.248  73.7301  34.1453   3.1790
 YED  H44  H  HCR5  0   0.299  73.4738  37.8489   1.7464
 YED  H45  H  HCH3  0   0.252  75.5994  41.1161   2.8975
 YED  H46  H  HCH3  0   0.235  76.3439  39.7224   3.7131
 YED  H47  H  HCH3  0   0.236  75.7517  39.5676   2.0374
 YED  H48  H  HCR6  0   0.245  74.0460  34.4499   5.5836
 YED  H49  H  HCR6  0   0.246  74.8145  35.2988   7.7666
 YED  H50  H  HCR6  0   0.250  75.2762  37.6950   8.1028
 YED  H51  H  HCR6  0   0.261  74.9836  39.3188   6.2601

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
 YED  O1   C25  single    1.406  0.020  1.406
 YED  C31  C32  single    1.518  0.020  1.518
 YED  C31  C30  single    1.519  0.020  1.519
 YED  C32  N2   single    1.465  0.020  1.465
 YED  C30  C29  single    1.517  0.020  1.517
 YED  O4   C18  double    1.218  0.020  1.218
 YED  O3   C28  double    1.215  0.020  1.215
 YED  C19  C28  single    1.535  0.020  1.535
 YED  C19  N3   single    1.453  0.020  1.453
 YED  C19  C20  single    1.529  0.020  1.529
 YED  O2   C25  single    1.404  0.020  1.404
 YED  C21  C20  single    1.523  0.020  1.523
 YED  C21  C22  single    1.523  0.020  1.523
 YED  C18  N3   single    1.350  0.020  1.350
 YED  C18  C17  single    1.537  0.020  1.537
 YED  C25  C24  single    1.535  0.020  1.535
 YED  C25  C26  single    1.537  0.020  1.537
 YED  C23  C22  single    1.524  0.020  1.524
 YED  C23  C24  single    1.523  0.020  1.523
 YED  C28  N4   single    1.354  0.020  1.354
 YED  N2   C17  single    1.450  0.020  1.450
 YED  N2   C16  single    1.362  0.020  1.362
 YED  C29  C17  single    1.531  0.020  1.531
 YED  O5   C16  double    1.221  0.020  1.221
 YED  C26  C27  single    1.523  0.020  1.523
 YED  C16  C11  single    1.542  0.020  1.542
 YED  O6   C10  double    1.218  0.020  1.218
 YED  N4   C9   single    1.447  0.020  1.447
 YED  C10  C9   single    1.538  0.020  1.538
 YED  C10  N1   single    1.349  0.020  1.349
 YED  C9   C8   single    1.529  0.020  1.529
 YED  N1   C11  single    1.446  0.020  1.446
 YED  C11  C12  single    1.541  0.020  1.541
 YED  C    O    single    1.430  0.020  1.430
 YED  C8   C7   single    1.494  0.020  1.494
 YED  C33  C7   aromatic  1.367  0.020  1.367
 YED  C33  N    aromatic  1.367  0.020  1.367
 YED  C12  C13  single    1.527  0.020  1.527
 YED  C12  C14  single    1.537  0.020  1.537
 YED  C7   C6   aromatic  1.433  0.020  1.433
 YED  O    N    single    1.350  0.020  1.350
 YED  N    C1   aromatic  1.361  0.020  1.361
 YED  C14  C15  single    1.523  0.020  1.523
 YED  C6   C1   aromatic  1.411  0.020  1.411
 YED  C6   C5   aromatic  1.399  0.020  1.399
 YED  C1   C2   aromatic  1.393  0.020  1.393
 YED  C5   C4   aromatic  1.381  0.020  1.381
 YED  C2   C3   aromatic  1.381  0.020  1.381
 YED  C4   C3   aromatic  1.406  0.020  1.406
 YED  N1   H1   single    0.860  0.020  1.020
 YED  C11  H2   single    0.970  0.020  1.090
 YED  C12  H3   single    0.970  0.020  1.090
 YED  C14  H4   single    0.970  0.020  1.090
 YED  C14  H5   single    0.970  0.020  1.090
 YED  C15  H6   single    0.970  0.020  1.090
 YED  C15  H7   single    0.970  0.020  1.090
 YED  C15  H8   single    0.970  0.020  1.090
 YED  C13  H9   single    0.970  0.020  1.090
 YED  C13  H10  single    0.970  0.020  1.090
 YED  C13  H11  single    0.970  0.020  1.090
 YED  C32  H12  single    0.970  0.020  1.090
 YED  C32  H13  single    0.970  0.020  1.090
 YED  C31  H14  single    0.970  0.020  1.090
 YED  C31  H15  single    0.970  0.020  1.090
 YED  C30  H16  single    0.970  0.020  1.090
 YED  C30  H17  single    0.970  0.020  1.090
 YED  C29  H18  single    0.970  0.020  1.090
 YED  C29  H19  single    0.970  0.020  1.090
 YED  C17  H20  single    0.970  0.020  1.090
 YED  N3   H21  single    0.860  0.020  1.020
 YED  C19  H22  single    0.970  0.020  1.090
 YED  C20  H23  single    0.970  0.020  1.090
 YED  C20  H24  single    0.970  0.020  1.090
 YED  C21  H25  single    0.970  0.020  1.090
 YED  C21  H26  single    0.970  0.020  1.090
 YED  C22  H27  single    0.970  0.020  1.090
 YED  C22  H28  single    0.970  0.020  1.090
 YED  C23  H29  single    0.970  0.020  1.090
 YED  C23  H30  single    0.970  0.020  1.090
 YED  C24  H31  single    0.970  0.020  1.090
 YED  C24  H32  single    0.970  0.020  1.090
 YED  O2   H33  single    0.850  0.020  0.980
 YED  C26  H34  single    0.970  0.020  1.090
 YED  C26  H35  single    0.970  0.020  1.090
 YED  C27  H36  single    0.970  0.020  1.090
 YED  C27  H37  single    0.970  0.020  1.090
 YED  C27  H38  single    0.970  0.020  1.090
 YED  O1   H39  single    0.850  0.020  0.980
 YED  N4   H40  single    0.890  0.020  1.040
 YED  C9   H41  single    0.970  0.020  1.090
 YED  C8   H42  single    0.970  0.020  1.090
 YED  C8   H43  single    0.970  0.020  1.090
 YED  C33  H44  single    0.930  0.020  1.080
 YED  C    H45  single    0.970  0.020  1.090
 YED  C    H46  single    0.970  0.020  1.090
 YED  C    H47  single    0.970  0.020  1.090
 YED  C5   H48  single    0.930  0.020  1.080
 YED  C4   H49  single    0.930  0.020  1.080
 YED  C3   H50  single    0.930  0.020  1.080
 YED  C2   H51  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
 YED  C9   C10  N1   114.98  3.000
 YED  N1   C10  O6   122.94  3.000
 YED  C9   C10  O6   122.04  3.000
 YED  H1   N1   C11  117.37  3.000
 YED  H1   N1   C10  118.67  3.000
 YED  C11  N1   C10  122.90  3.000
 YED  H2   C11  C16  102.57  3.000
 YED  H2   C11  C12  107.49  3.000
 YED  C16  C11  C12  112.09  3.000
 YED  H2   C11  N1   107.56  3.000
 YED  C12  C11  N1   110.60  3.000
 YED  C16  C11  N1   115.80  3.000
 YED  H3   C12  C13  107.23  3.000
 YED  H3   C12  C14  106.80  3.000
 YED  C13  C12  C14  111.16  3.000
 YED  H3   C12  C11  108.70  3.000
 YED  C14  C12  C11  111.57  3.000
 YED  C13  C12  C11  111.16  3.000
 YED  H5   C14  H4   105.16  3.000
 YED  H5   C14  C15  109.22  3.000
 YED  H4   C14  C15  108.75  3.000
 YED  H5   C14  C12  107.04  3.000
 YED  H4   C14  C12  110.35  3.000
 YED  C15  C14  C12  115.79  3.000
 YED  H8   C15  H7   107.90  3.000
 YED  H8   C15  H6   106.64  3.000
 YED  H7   C15  H6   107.70  3.000
 YED  H8   C15  C14  112.20  3.000
 YED  H7   C15  C14  112.19  3.000
 YED  H6   C15  C14  109.95  3.000
 YED  H11  C13  H10  107.85  3.000
 YED  H11  C13  H9   107.65  3.000
 YED  H10  C13  H9   107.10  3.000
 YED  H11  C13  C12  112.18  3.000
 YED  H10  C13  C12  112.11  3.000
 YED  H9   C13  C12  109.73  3.000
 YED  N2   C16  O5   121.33  3.000
 YED  O5   C16  C11  116.74  3.000
 YED  N2   C16  C11  121.64  3.000
 YED  C17  N2   C32  116.04  3.000
 YED  C17  N2   C16  123.28  3.000
 YED  C32  N2   C16  117.12  3.000
 YED  H13  C32  H12  107.14  3.000
 YED  H13  C32  C31  109.65  3.000
 YED  H12  C32  C31  109.66  3.000
 YED  H13  C32  N2   109.88  3.000
 YED  H12  C32  N2   108.19  3.000
 YED  C31  C32  N2   112.18  3.000
 YED  H15  C31  H14  106.95  3.000
 YED  H15  C31  C30  109.50  3.000
 YED  H14  C31  C30  111.15  3.000
 YED  H15  C31  C32  109.73  3.000
 YED  H14  C31  C32  108.10  3.000
 YED  C30  C31  C32  111.30  3.000
 YED  H17  C30  H16  106.69  3.000
 YED  H17  C30  C29  110.01  3.000
 YED  H16  C30  C29  110.54  3.000
 YED  H17  C30  C31  110.85  3.000
 YED  H16  C30  C31  110.22  3.000
 YED  C29  C30  C31  108.53  3.000
 YED  H19  C29  H18  106.03  3.000
 YED  H19  C29  C17  107.56  3.000
 YED  H18  C29  C17  109.83  3.000
 YED  H19  C29  C30  109.33  3.000
 YED  H18  C29  C30  111.47  3.000
 YED  C17  C29  C30  112.35  3.000
 YED  H20  C17  C18  106.07  3.000
 YED  H20  C17  C29  105.75  3.000
 YED  C18  C17  C29  113.96  3.000
 YED  H20  C17  N2   109.49  3.000
 YED  C29  C17  N2   111.71  3.000
 YED  C18  C17  N2   109.57  3.000
 YED  N3   C18  O4   121.34  3.000
 YED  N3   C18  C17  116.79  3.000
 YED  O4   C18  C17  121.78  3.000
 YED  H21  N3   C19  117.90  3.000
 YED  H21  N3   C18  119.48  3.000
 YED  C19  N3   C18  119.92  3.000
 YED  H22  C19  C28  106.49  3.000
 YED  H22  C19  C20  108.89  3.000
 YED  C28  C19  C20  111.66  3.000
 YED  H22  C19  N3   110.06  3.000
 YED  C20  C19  N3   110.06  3.000
 YED  C28  C19  N3   109.61  3.000
 YED  H24  C20  H23  106.46  3.000
 YED  H24  C20  C21  109.37  3.000
 YED  H23  C20  C21  109.82  3.000
 YED  H24  C20  C19  109.79  3.000
 YED  H23  C20  C19  108.17  3.000
 YED  C21  C20  C19  113.02  3.000
 YED  H26  C21  H25  106.36  3.000
 YED  H26  C21  C22  109.67  3.000
 YED  H25  C21  C22  108.30  3.000
 YED  H26  C21  C20  109.77  3.000
 YED  H25  C21  C20  109.78  3.000
 YED  C22  C21  C20  112.75  3.000
 YED  H28  C22  H27  106.22  3.000
 YED  H28  C22  C23  109.45  3.000
 YED  H27  C22  C23  109.92  3.000
 YED  H28  C22  C21  109.20  3.000
 YED  H27  C22  C21  109.84  3.000
 YED  C23  C22  C21  112.05  3.000
 YED  H30  C23  H29  106.29  3.000
 YED  H30  C23  C24  110.05  3.000
 YED  H29  C23  C24  109.91  3.000
 YED  H30  C23  C22  109.20  3.000
 YED  H29  C23  C22  108.63  3.000
 YED  C24  C23  C22  112.56  3.000
 YED  H32  C24  H31  105.31  3.000
 YED  H32  C24  C25  108.53  3.000
 YED  H31  C24  C25  109.10  3.000
 YED  H32  C24  C23  109.73  3.000
 YED  H31  C24  C23  109.09  3.000
 YED  C25  C24  C23  114.66  3.000
 YED  O1   C25  C26  109.51  3.000
 YED  C26  C25  O2   110.44  3.000
 YED  O1   C25  O2   102.44  3.000
 YED  C26  C25  C24  111.78  3.000
 YED  O2   C25  C24  111.32  3.000
 YED  O1   C25  C24  110.97  3.000
 YED  H33  O2   C25  109.09  3.000
 YED  H35  C26  H34  106.56  3.000
 YED  H35  C26  C27  109.19  3.000
 YED  H34  C26  C27  109.25  3.000
 YED  H35  C26  C25  108.75  3.000
 YED  H34  C26  C25  107.59  3.000
 YED  C27  C26  C25  115.15  3.000
 YED  H38  C27  H37  107.94  3.000
 YED  H38  C27  H36  107.11  3.000
 YED  H37  C27  H36  107.14  3.000
 YED  H38  C27  C26  111.74  3.000
 YED  H37  C27  C26  112.35  3.000
 YED  H36  C27  C26  110.31  3.000
 YED  H39  O1   C25  108.63  3.000
 YED  N4   C28  O3   123.79  3.000
 YED  N4   C28  C19  113.40  3.000
 YED  O3   C28  C19  122.80  3.000
 YED  H40  N4   C9   115.71  3.000
 YED  H40  N4   C28  116.59  3.000
 YED  C9   N4   C28  123.51  3.000
 YED  H41  C9   C8   109.54  3.000
 YED  H41  C9   N4   108.50  3.000
 YED  C8   C9   N4   109.69  3.000
 YED  H41  C9   C10  106.70  3.000
 YED  C8   C9   C10  113.06  3.000
 YED  N4   C9   C10  109.23  3.000
 YED  H43  C8   H42  105.34  3.000
 YED  H43  C8   C7   108.78  3.000
 YED  H42  C8   C7   111.28  3.000
 YED  H43  C8   C9   109.85  3.000
 YED  H42  C8   C9   107.65  3.000
 YED  C7   C8   C9   113.62  3.000
 YED  C6   C7   C33  106.41  3.000
 YED  C6   C7   C8   125.79  3.000
 YED  C33  C7   C8   127.80  3.000
 YED  H44  C33  N    120.36  3.000
 YED  H44  C33  C7   130.74  3.000
 YED  N    C33  C7   108.89  3.000
 YED  C1   N    O    124.49  3.000
 YED  C1   N    C33  110.90  3.000
 YED  O    N    C33  124.61  3.000
 YED  C    O    N    111.43  3.000
 YED  H47  C    H46  109.60  3.000
 YED  H47  C    H45  109.34  3.000
 YED  H46  C    H45  109.38  3.000
 YED  H47  C    O    111.24  3.000
 YED  H46  C    O    111.44  3.000
 YED  H45  C    O    105.75  3.000
 YED  C5   C6   C1   118.69  3.000
 YED  C5   C6   C7   133.66  3.000
 YED  C1   C6   C7   107.64  3.000
 YED  C2   C1   C6   122.85  3.000
 YED  C2   C1   N    130.99  3.000
 YED  C6   C1   N    106.15  3.000
 YED  H48  C5   C4   120.40  3.000
 YED  H48  C5   C6   120.62  3.000
 YED  C4   C5   C6   118.98  3.000
 YED  H49  C4   C3   119.19  3.000
 YED  H49  C4   C5   119.70  3.000
 YED  C3   C4   C5   121.10  3.000
 YED  H50  C3   C2   119.27  3.000
 YED  H50  C3   C4   119.30  3.000
 YED  C2   C3   C4   121.43  3.000
 YED  H51  C2   C3   121.35  3.000
 YED  H51  C2   C1   121.70  3.000
 YED  C3   C2   C1   116.95  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
 YED  CONST_01  C1   N    C33  C7      0.00   0.0  0
 YED  CONST_02  N    C1   C6   C7      0.00   0.0  0
 YED  CONST_03  C2   C1   C6   C7    180.00   0.0  0
 YED  CONST_04  C4   C5   C6   C7    180.00   0.0  0
 YED  CONST_05  C1   C6   C7   C33     0.00   0.0  0
 YED  CONST_06  C5   C6   C7   C33   180.00   0.0  0
 YED  CONST_07  C6   C1   N    C33     0.00   0.0  0
 YED  CONST_08  C2   C1   N    C33   180.00   0.0  0
 YED  CONST_09  C6   C7   C33  N       0.00   0.0  0
 YED  CONST_10  C5   C6   C1   N     180.00   0.0  0
 YED  CONST_11  C3   C2   C1   N     180.00   0.0  0
 YED  CONST_12  C3   C2   C1   C6      0.00   0.0  0
 YED  CONST_13  C3   C4   C5   C6      0.00   0.0  0
 YED  CONST_14  C4   C5   C6   C1      0.00   0.0  0
 YED  CONST_15  C4   C3   C2   C1      0.00   0.0  0
 YED  CONST_16  C2   C1   C6   C5      0.00   0.0  0
 YED  CONST_17  C2   C3   C4   C5      0.00   0.0  0
 YED  CONST_18  C32  N2   C16  C11   180.00   0.0  0
 YED  CONST_20  C9   C10  N1   C11   180.00   0.0  0
 YED  CONST_23  N    C33  C7   C8    180.00   0.0  0
 YED  CONST_24  C1   C6   C7   C8    180.00   0.0  0
 YED  CONST_25  C5   C6   C7   C8      0.00   0.0  0
 YED  CONST_26  O    N    C33  C7    180.00   0.0  0
 YED  CONST_27  C6   C1   N    O     180.00   0.0  0
 YED  CONST_28  C2   C1   N    O       0.00   0.0  0
 YED  CONST_29  C11  N1   C10  O6      0.00   0.0  0
 YED  CONST_30  C32  N2   C16  O5      0.00   0.0  0
 YED  CONST_32  C19  N3   C18  O4      0.00   0.0  0
 YED  CONST_34  H48  C5   C6   C7      0.00   0.0  0
 YED  CONST_35  H51  C2   C1   N       0.00   0.0  0
 YED  CONST_36  H44  C33  C7   C6    180.00   0.0  0
 YED  CONST_37  H49  C4   C5   C6    180.00   0.0  0
 YED  CONST_38  H50  C3   C2   C1    180.00   0.0  0
 YED  CONST_39  H21  N3   C18  C17     0.00   0.0  0
 YED  CONST_40  H40  N4   C28  C19     0.00   0.0  0
 YED  CONST_41  H1   N1   C10  C9      0.00   0.0  0
 YED  Var_01    C31  C32  N2   C16   150.43  30.0  3
 YED  Var_02    C30  C31  C32  N2     53.67  30.0  1
 YED  Var_03    C29  C30  C31  C32   -56.79  30.0  1
 YED  Var_04    C17  C29  C30  C31    56.23  30.0  1
 YED  Var_05    C33  C7   C8   C9     34.64  30.0  2
 YED  Var_06    C1   N    O    C      91.97  30.0  2
 YED  Var_07    C22  C21  C20  C19   177.63  30.0  1
 YED  Var_08    H45  C    O    N    -178.82  30.0  3
 YED  Var_09    C23  C22  C21  C20   176.51  30.0  3
 YED  Var_10    C24  C23  C22  C21  -177.73  30.0  1
 YED  Var_11    C25  C24  C23  C22   176.35  30.0  3
 YED  Var_12    O1   C25  C24  C23    54.67  30.0  1
 YED  Var_13    C27  C26  C25  C24    63.38  30.0  3
 YED  Var_14    H6   C15  C14  C12  -176.95  30.0  3
 YED  Var_15    H36  C27  C26  C25   176.52  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
 YED  chir_01  C11  C16  N1   C12  negativ
 YED  chir_02  C12  C11  C13  C14  negativ
 YED  chir_03  C17  N2   C29  C18  positiv
 YED  chir_04  C19  N3   C20  C28  negativ
 YED  chir_05  C9   N4   C10  C8   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
 YED  plan-1  C8   0.020
 YED  plan-1  C7   0.020
 YED  plan-1  C33  0.020
 YED  plan-1  N    0.020
 YED  plan-1  O    0.020
 YED  plan-1  C6   0.020
 YED  plan-1  C1   0.020
 YED  plan-1  C5   0.020
 YED  plan-1  C4   0.020
 YED  plan-1  C3   0.020
 YED  plan-1  C2   0.020
 YED  plan-1  H44  0.020
 YED  plan-1  H48  0.020
 YED  plan-1  H49  0.020
 YED  plan-1  H50  0.020
 YED  plan-1  H51  0.020
 YED  plan-2  C11  0.020
 YED  plan-2  C16  0.020
 YED  plan-2  O5   0.020
 YED  plan-2  N2   0.020
 YED  plan-2  C32  0.020
 YED  plan-2  C17  0.020
 YED  plan-3  C17  0.020
 YED  plan-3  C18  0.020
 YED  plan-3  O4   0.020
 YED  plan-3  N3   0.020
 YED  plan-3  C19  0.020
 YED  plan-3  H21  0.020
 YED  plan-4  C19  0.020
 YED  plan-4  C28  0.020
 YED  plan-4  O3   0.020
 YED  plan-4  N4   0.020
 YED  plan-4  C9   0.020
 YED  plan-4  H40  0.020
 YED  plan-5  O6   0.020
 YED  plan-5  C10  0.020
 YED  plan-5  N1   0.020
 YED  plan-5  C11  0.020
 YED  plan-5  C9   0.020
 YED  plan-5  H1   0.020

