# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 09:18:03 2020
#   Inital geometry file: a 231 line input string
#   Ligand name: methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3)C(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
 M8Y  M8Y  'methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate'  ligand  98  48  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M8Y
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
 M8Y  C1    C   CT    0   0.110   2.1201   0.8113   0.5583
 M8Y  N1    N   NH1   0  -0.628   3.9884  -0.5051   1.3914
 M8Y  O1    O   OH1   0  -0.655   1.9271  -0.3482  -0.2210
 M8Y  C2    C   C     0   0.550   3.3325   0.6593   1.4937
 M8Y  N2    N   NT    0  -0.264  -1.9350   0.1719   2.1304
 M8Y  O2    O   O     0  -0.493   3.6583   1.5672   2.2450
 M8Y  C3    C   CH1   0  -0.172   5.2772  -0.7800   1.9852
 M8Y  N3    N   NH1   0  -0.518  -2.1014  -0.9720   1.3776
 M8Y  C4    C   CH1   0  -0.230   5.2135  -1.8411   3.0902
 M8Y  N4    N   NH1   0  -0.656  -3.7072  -1.9814  -1.4925
 M8Y  O4    O   O     0  -0.519  -5.2432  -3.3617  -0.5241
 M8Y  C5    C   CH3   0  -0.669   6.6081  -2.1202   3.6433
 M8Y  N5    N   NH1   0  -0.627   7.1507  -0.3814   0.4803
 M8Y  O5    O   O2    0  -0.479  -5.7815  -2.0061  -2.2369
 M8Y  C7    C   CH2   0  -0.419   0.8500   1.0184   1.3826
 M8Y  C8    C   CH2   0  -0.487   0.5205  -0.1281   2.3306
 M8Y  C9    C   CH2   0  -0.281  -0.8071   0.0598   3.0450
 M8Y  C10   C   CH2   0  -0.348  -3.1783   0.5113   2.8159
 M8Y  C11   C   CR6   0   0.097  -4.3018   0.6764   1.8325
 M8Y  C12   C   C     0   0.610  -2.1997  -0.9272   0.0329
 M8Y  C13   C   CH1   0  -0.174  -2.6061  -2.2583  -0.6027
 M8Y  C14   C   CT    0  -0.085  -1.4387  -3.0021  -1.2995
 M8Y  C15   C   CH3   0  -0.651  -0.8687  -2.2211  -2.4845
 M8Y  C16   C   CH3   0  -0.678  -0.3271  -3.2502  -0.2802
 M8Y  C17   C   CH3   0  -0.644  -1.9698  -4.3488  -1.7961
 M8Y  C19   C   CH3   0  -0.415  -7.1105  -2.5105  -2.2268
 M8Y  C20   C   CR16  0  -0.293  -5.3110  -0.2719   1.7343
 M8Y  C21   C   CR16  0  -0.219  -6.3321  -0.1437   0.8010
 M8Y  C22   C   CR6   0  -0.114  -6.3282   0.9506  -0.0471
 M8Y  C23   C   CR16  0  -0.225  -5.3289   1.9118   0.0254
 M8Y  C24   C   CR16  0  -0.247  -4.3202   1.7622   0.9626
 M8Y  C25   C   CH2   0  -0.525   2.3678   2.0480  -0.3376
 M8Y  C26   C   CR6   0   0.100   3.6891   1.9940  -1.0529
 M8Y  C27   C   CR16  0  -0.343   3.8585   1.2567  -2.2228
 M8Y  C28   C   CR16  0  -0.296   5.1140   1.1062  -2.8000
 M8Y  C29   C   CR6   0   0.101   6.2370   1.7042  -2.2399
 M8Y  C30   C   CR16  0  -0.268   6.0591   2.4839  -1.0995
 M8Y  C31   C   CR16  0  -0.271   4.8116   2.6236  -0.5167
 M8Y  C32   C   CH2   0  -0.555   7.5998   1.5359  -2.8711
 M8Y  C33   C   C1    0  -0.215   8.7367   1.4718  -1.8829
 M8Y  C34   C   C     0   0.572   6.1761  -1.2249   0.8312
 M8Y  C35   C   CH3   0  -0.666   4.2663  -1.4067   4.2014
 M8Y  C36   C   C1    0  -0.259   8.8881   0.5486  -0.9372
 M8Y  C37   C   CH2   0  -0.316   7.9576  -0.6023  -0.7098
 M8Y  HN1   H   HNH1  0   0.394   3.5801  -1.2158   0.8038
 M8Y  HO1   H   HOH1  0   0.450   2.5216  -0.3425  -0.9802
 M8Y  H3    H   HCH1  0   0.262   5.6400   0.1544   2.4201
 M8Y  HN3   H   HNH1  0   0.386  -2.3385  -1.8318   1.8609
 M8Y  H4    H   HCH1  0   0.228   4.8276  -2.7653   2.6474
 M8Y  HN4   H   HNH1  0   0.396  -3.6020  -1.2152  -2.1394
 M8Y  H5    H   HCH3  0   0.222   7.0694  -1.2101   4.0334
 M8Y  H5A   H   HCH3  0   0.238   6.5560  -2.8391   4.4613
 M8Y  H5B   H   HCH3  0   0.235   7.2768  -2.5385   2.8899
 M8Y  HN5   H   HNH1  0   0.405   7.2010   0.5204   0.9257
 M8Y  H7    H   HCH2  0   0.228   0.9491   1.9436   1.9558
 M8Y  H7A   H   HCH2  0   0.264   0.0224   1.1639   0.6855
 M8Y  H8    H   HCH2  0   0.246   0.5156  -1.0804   1.7981
 M8Y  H8A   H   HCH2  0   0.242   1.2866  -0.2151   3.1070
 M8Y  H9    H   HCH2  0   0.238  -0.7852   0.9830   3.6295
 M8Y  H9A   H   HCH2  0   0.219  -0.9552  -0.7626   3.7625
 M8Y  H10   H   HCH2  0   0.226  -3.4463  -0.2479   3.5668
 M8Y  H10A  H   HCH2  0   0.262  -3.0055   1.4448   3.3561
 M8Y  H13   H   HCH1  0   0.268  -2.9839  -2.9259   0.1746
 M8Y  H15   H   HCH3  0   0.240  -0.4133  -1.2810  -2.1754
 M8Y  H15A  H   HCH3  0   0.224  -0.0958  -2.8180  -2.9732
 M8Y  H15B  H   HCH3  0   0.220  -1.6310  -2.0087  -3.2367
 M8Y  H16   H   HCH3  0   0.222  -0.6975  -3.7647   0.6102
 M8Y  H16A  H   HCH3  0   0.232   0.4476  -3.8797  -0.7221
 M8Y  H16B  H   HCH3  0   0.260   0.1525  -2.3234   0.0354
 M8Y  H17   H   HCH3  0   0.231  -2.7373  -4.2228  -2.5601
 M8Y  H17A  H   HCH3  0   0.230  -1.1589  -4.9318  -2.2364
 M8Y  H17B  H   HCH3  0   0.224  -2.3971  -4.9364  -0.9808
 M8Y  H19   H   HCH3  0   0.235  -7.1374  -3.5841  -2.4146
 M8Y  H19A  H   HCH3  0   0.228  -7.6169  -2.2992  -1.2852
 M8Y  H19B  H   HCH3  0   0.245  -7.6305  -1.9954  -3.0294
 M8Y  H20   H   HCR6  0   0.259  -5.3126  -1.1306   2.3947
 M8Y  H21   H   HCR6  0   0.275  -7.1110  -0.8921   0.7478
 M8Y  H23   H   HCR6  0   0.275  -5.3264   2.7656  -0.6390
 M8Y  H24   H   HCR6  0   0.254  -3.5327   2.5030   1.0131
 M8Y  H25   H   HCH2  0   0.265   1.5413   2.1032  -1.0516
 M8Y  H25A  H   HCH2  0   0.260   2.3159   2.9458   0.2793
 M8Y  H27   H   HCR6  0   0.253   3.0016   0.8007  -2.7087
 M8Y  H28   H   HCR6  0   0.248   5.2157   0.5071  -3.6976
 M8Y  H30   H   HCR6  0   0.247   6.9098   2.9769  -0.6446
 M8Y  H31   H   HCR6  0   0.246   4.7104   3.2260   0.3768
 M8Y  H32   H   HCH2  0   0.264   7.5933   0.6381  -3.4955
 M8Y  H32A  H   HCH2  0   0.271   7.7789   2.3665  -3.5581
 M8Y  H33   H   H     0   0.252   9.4843   2.2538  -1.9512
 M8Y  H35   H   HCH3  0   0.238   3.2549  -1.2401   3.8301
 M8Y  H35A  H   HCH3  0   0.234   4.2085  -2.1735   4.9751
 M8Y  H35B  H   HCH3  0   0.218   4.6062  -0.4823   4.6734
 M8Y  H36   H   H     0   0.256   9.7417   0.6168  -0.2706
 M8Y  H37   H   HCH2  0   0.258   8.5379  -1.5206  -0.5872
 M8Y  H37A  H   HCH2  0   0.249   7.3030  -0.7530  -1.5710
 M8Y  O6    O   O     0  -0.502   5.9714  -2.2843   0.2517
 M8Y  C18   C   C     0   0.762  -4.9341  -2.5173  -1.3393
 M8Y  BR1   BR  BR    0  -0.054  -7.7106   1.1494  -1.3207
 M8Y  O3    O   O     0  -0.463  -2.0203   0.0706  -0.6378

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
 M8Y  C1   O1    single    1.410  0.020  1.410
 M8Y  C1   C2    single    1.539  0.020  1.539
 M8Y  C1   C7    single    1.528  0.020  1.528
 M8Y  C1   C25   single    1.547  0.020  1.547
 M8Y  N1   C2    single    1.340  0.020  1.340
 M8Y  N1   C3    single    1.445  0.020  1.445
 M8Y  BR1  C22   single    1.890  0.020  1.890
 M8Y  C2   O2    double    1.223  0.020  1.223
 M8Y  N2   N3    single    1.379  0.020  1.379
 M8Y  N2   C9    single    1.456  0.020  1.456
 M8Y  N2   C10   single    1.460  0.020  1.460
 M8Y  C3   C4    single    1.533  0.020  1.533
 M8Y  C3   C34   single    1.529  0.020  1.529
 M8Y  N3   C12   single    1.349  0.020  1.349
 M8Y  O3   C12   double    1.216  0.020  1.216
 M8Y  C4   C5    single    1.526  0.020  1.526
 M8Y  C4   C35   single    1.523  0.020  1.523
 M8Y  N4   C13   single    1.443  0.020  1.443
 M8Y  N4   C18   single    1.348  0.020  1.348
 M8Y  O4   C18   double    1.214  0.020  1.214
 M8Y  N5   C34   single    1.336  0.020  1.336
 M8Y  N5   C37   single    1.455  0.020  1.455
 M8Y  O5   C18   single    1.336  0.020  1.336
 M8Y  O5   C19   single    1.422  0.020  1.422
 M8Y  O6   C34   double    1.225  0.020  1.225
 M8Y  C7   C8    single    1.524  0.020  1.524
 M8Y  C8   C9    single    1.519  0.020  1.519
 M8Y  C10  C11   single    1.502  0.020  1.502
 M8Y  C11  C20   aromatic  1.388  0.020  1.388
 M8Y  C11  C24   aromatic  1.392  0.020  1.392
 M8Y  C12  C13   single    1.530  0.020  1.530
 M8Y  C13  C14   single    1.550  0.020  1.550
 M8Y  C14  C15   single    1.529  0.020  1.529
 M8Y  C14  C16   single    1.528  0.020  1.528
 M8Y  C14  C17   single    1.530  0.020  1.530
 M8Y  C20  C21   aromatic  1.389  0.020  1.389
 M8Y  C21  C22   aromatic  1.384  0.020  1.384
 M8Y  C22  C23   aromatic  1.388  0.020  1.388
 M8Y  C23  C24   aromatic  1.385  0.020  1.385
 M8Y  C25  C26   single    1.503  0.020  1.503
 M8Y  C26  C27   aromatic  1.393  0.020  1.393
 M8Y  C26  C31   aromatic  1.394  0.020  1.394
 M8Y  C27  C28   aromatic  1.390  0.020  1.390
 M8Y  C28  C29   aromatic  1.390  0.020  1.390
 M8Y  C29  C30   aromatic  1.393  0.020  1.393
 M8Y  C29  C32   single    1.511  0.020  1.511
 M8Y  C30  C31   aromatic  1.384  0.020  1.384
 M8Y  C32  C33   single    1.508  0.020  1.508
 M8Y  C33  C36   double    1.330  0.020  1.330
 M8Y  C36  C37   single    1.497  0.020  1.497
 M8Y  N1   HN1   single    0.860  0.020  1.020
 M8Y  O1   HO1   single    0.850  0.020  0.980
 M8Y  C3   H3    single    0.970  0.020  1.090
 M8Y  N3   HN3   single    0.860  0.020  1.020
 M8Y  C4   H4    single    0.970  0.020  1.090
 M8Y  N4   HN4   single    0.860  0.020  1.020
 M8Y  C5   H5    single    0.970  0.020  1.090
 M8Y  C5   H5A   single    0.970  0.020  1.090
 M8Y  C5   H5B   single    0.970  0.020  1.090
 M8Y  N5   HN5   single    0.860  0.020  1.020
 M8Y  C7   H7    single    0.970  0.020  1.090
 M8Y  C7   H7A   single    0.970  0.020  1.090
 M8Y  C8   H8    single    0.970  0.020  1.090
 M8Y  C8   H8A   single    0.970  0.020  1.090
 M8Y  C9   H9    single    0.970  0.020  1.090
 M8Y  C9   H9A   single    0.970  0.020  1.090
 M8Y  C10  H10   single    0.970  0.020  1.090
 M8Y  C10  H10A  single    0.970  0.020  1.090
 M8Y  C13  H13   single    0.970  0.020  1.090
 M8Y  C15  H15   single    0.970  0.020  1.090
 M8Y  C15  H15A  single    0.970  0.020  1.090
 M8Y  C15  H15B  single    0.970  0.020  1.090
 M8Y  C16  H16   single    0.970  0.020  1.090
 M8Y  C16  H16A  single    0.970  0.020  1.090
 M8Y  C16  H16B  single    0.970  0.020  1.090
 M8Y  C17  H17   single    0.970  0.020  1.090
 M8Y  C17  H17A  single    0.970  0.020  1.090
 M8Y  C17  H17B  single    0.970  0.020  1.090
 M8Y  C19  H19   single    0.970  0.020  1.090
 M8Y  C19  H19A  single    0.970  0.020  1.090
 M8Y  C19  H19B  single    0.970  0.020  1.090
 M8Y  C20  H20   single    0.930  0.020  1.080
 M8Y  C21  H21   single    0.930  0.020  1.080
 M8Y  C23  H23   single    0.930  0.020  1.080
 M8Y  C24  H24   single    0.930  0.020  1.080
 M8Y  C25  H25   single    0.970  0.020  1.090
 M8Y  C25  H25A  single    0.970  0.020  1.090
 M8Y  C27  H27   single    0.930  0.020  1.080
 M8Y  C28  H28   single    0.930  0.020  1.080
 M8Y  C30  H30   single    0.930  0.020  1.080
 M8Y  C31  H31   single    0.930  0.020  1.080
 M8Y  C32  H32   single    0.970  0.020  1.090
 M8Y  C32  H32A  single    0.970  0.020  1.090
 M8Y  C33  H33   single    0.930  0.020  1.080
 M8Y  C35  H35   single    0.970  0.020  1.090
 M8Y  C35  H35A  single    0.970  0.020  1.090
 M8Y  C35  H35B  single    0.970  0.020  1.090
 M8Y  C36  H36   single    0.930  0.020  1.080
 M8Y  C37  H37   single    0.970  0.020  1.090
 M8Y  C37  H37A  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
 M8Y  C25   C1   C7    109.70  3.000
 M8Y  C25   C1   C2    107.75  3.000
 M8Y  C7    C1   C2    109.90  3.000
 M8Y  C25   C1   O1    111.05  3.000
 M8Y  C7    C1   O1    107.20  3.000
 M8Y  C2    C1   O1    111.25  3.000
 M8Y  HN1   N1   C3    117.80  3.000
 M8Y  HN1   N1   C2    117.29  3.000
 M8Y  C3    N1   C2    124.77  3.000
 M8Y  HO1   O1   C1    110.23  3.000
 M8Y  O2    C2   N1    124.17  3.000
 M8Y  O2    C2   C1    120.67  3.000
 M8Y  N1    C2   C1    115.15  3.000
 M8Y  C10   N2   C9    112.49  3.000
 M8Y  C10   N2   N3    110.27  3.000
 M8Y  C9    N2   N3    111.85  3.000
 M8Y  H3    C3   C34   110.74  3.000
 M8Y  H3    C3   C4    108.58  3.000
 M8Y  C34   C3   C4    111.53  3.000
 M8Y  H3    C3   N1    107.28  3.000
 M8Y  C34   C3   N1    105.64  3.000
 M8Y  C4    C3   N1    113.00  3.000
 M8Y  HN3   N3   C12   119.08  3.000
 M8Y  HN3   N3   N2    118.10  3.000
 M8Y  C12   N3   N2    121.68  3.000
 M8Y  H4    C4   C35   108.45  3.000
 M8Y  H4    C4   C5    108.32  3.000
 M8Y  C35   C4   C5    110.85  3.000
 M8Y  H4    C4   C3    107.90  3.000
 M8Y  C35   C4   C3    110.74  3.000
 M8Y  C5    C4   C3    110.48  3.000
 M8Y  HN4   N4   C18   118.04  3.000
 M8Y  HN4   N4   C13   117.52  3.000
 M8Y  C18   N4   C13   123.26  3.000
 M8Y  H5B   C5   H5A   107.13  3.000
 M8Y  H5B   C5   H5    107.90  3.000
 M8Y  H5A   C5   H5    107.55  3.000
 M8Y  H5B   C5   C4    112.34  3.000
 M8Y  H5A   C5   C4    110.42  3.000
 M8Y  H5    C5   C4    111.28  3.000
 M8Y  HN5   N5   C37   118.04  3.000
 M8Y  HN5   N5   C34   119.06  3.000
 M8Y  C37   N5   C34   121.58  3.000
 M8Y  C19   O5   C18   116.90  3.000
 M8Y  H7A   C7   H7    106.91  3.000
 M8Y  H7A   C7   C8    109.49  3.000
 M8Y  H7    C7   C8    109.29  3.000
 M8Y  H7A   C7   C1    107.67  3.000
 M8Y  H7    C7   C1    108.79  3.000
 M8Y  C8    C7   C1    114.42  3.000
 M8Y  H8A   C8   H8    106.26  3.000
 M8Y  H8A   C8   C9    106.74  3.000
 M8Y  H8    C8   C9    109.48  3.000
 M8Y  H8A   C8   C7    110.48  3.000
 M8Y  H8    C8   C7    110.74  3.000
 M8Y  C9    C8   C7    112.86  3.000
 M8Y  H9A   C9   H9    106.56  3.000
 M8Y  H9A   C9   C8    109.36  3.000
 M8Y  H9    C9   C8    109.78  3.000
 M8Y  H9A   C9   N2    111.25  3.000
 M8Y  H9    C9   N2    106.64  3.000
 M8Y  C8    C9   N2    113.02  3.000
 M8Y  H10A  C10  H10   106.89  3.000
 M8Y  H10A  C10  C11   110.38  3.000
 M8Y  H10   C10  C11   109.89  3.000
 M8Y  H10A  C10  N2    107.23  3.000
 M8Y  H10   C10  N2    111.55  3.000
 M8Y  C11   C10  N2    110.80  3.000
 M8Y  C24   C11  C20   118.63  3.000
 M8Y  C24   C11  C10   120.32  3.000
 M8Y  C20   C11  C10   121.00  3.000
 M8Y  C13   C12  O3    121.61  3.000
 M8Y  C13   C12  N3    113.86  3.000
 M8Y  O3    C12  N3    124.50  3.000
 M8Y  H13   C13  C14   106.70  3.000
 M8Y  H13   C13  C12   109.15  3.000
 M8Y  C14   C13  C12   113.85  3.000
 M8Y  H13   C13  N4    106.99  3.000
 M8Y  C14   C13  N4    112.94  3.000
 M8Y  C12   C13  N4    106.97  3.000
 M8Y  C17   C14  C16   109.02  3.000
 M8Y  C17   C14  C15   109.10  3.000
 M8Y  C16   C14  C15   109.18  3.000
 M8Y  C17   C14  C13   107.87  3.000
 M8Y  C16   C14  C13   109.02  3.000
 M8Y  C15   C14  C13   112.59  3.000
 M8Y  H15B  C15  H15A  106.99  3.000
 M8Y  H15B  C15  H15   108.63  3.000
 M8Y  H15A  C15  H15   107.63  3.000
 M8Y  H15B  C15  C14   111.90  3.000
 M8Y  H15A  C15  C14   109.35  3.000
 M8Y  H15   C15  C14   112.13  3.000
 M8Y  H16B  C16  H16A  107.17  3.000
 M8Y  H16B  C16  H16   108.27  3.000
 M8Y  H16A  C16  H16   107.38  3.000
 M8Y  H16B  C16  C14   112.03  3.000
 M8Y  H16A  C16  C14   109.86  3.000
 M8Y  H16   C16  C14   111.92  3.000
 M8Y  H17B  C17  H17A  107.72  3.000
 M8Y  H17B  C17  H17   108.05  3.000
 M8Y  H17A  C17  H17   107.58  3.000
 M8Y  H17B  C17  C14   111.53  3.000
 M8Y  H17A  C17  C14   110.07  3.000
 M8Y  H17   C17  C14   111.72  3.000
 M8Y  H19B  C19  H19A  108.90  3.000
 M8Y  H19B  C19  H19   109.14  3.000
 M8Y  H19A  C19  H19   109.17  3.000
 M8Y  H19B  C19  O5    105.90  3.000
 M8Y  H19A  C19  O5    111.82  3.000
 M8Y  H19   C19  O5    111.79  3.000
 M8Y  H20   C20  C21   118.79  3.000
 M8Y  H20   C20  C11   119.96  3.000
 M8Y  C21   C20  C11   121.25  3.000
 M8Y  H21   C21  C22   121.25  3.000
 M8Y  H21   C21  C20   119.90  3.000
 M8Y  C22   C21  C20   118.85  3.000
 M8Y  C23   C22  C21   121.14  3.000
 M8Y  C23   C22  BR1   119.26  3.000
 M8Y  C21   C22  BR1   119.60  3.000
 M8Y  H23   C23  C24   119.94  3.000
 M8Y  H23   C23  C22   121.06  3.000
 M8Y  C24   C23  C22   119.00  3.000
 M8Y  H24   C24  C23   119.18  3.000
 M8Y  H24   C24  C11   119.69  3.000
 M8Y  C23   C24  C11   121.13  3.000
 M8Y  H25A  C25  H25   106.97  3.000
 M8Y  H25A  C25  C26   109.91  3.000
 M8Y  H25   C25  C26   110.81  3.000
 M8Y  H25A  C25  C1    108.84  3.000
 M8Y  H25   C25  C1    107.31  3.000
 M8Y  C26   C25  C1    112.80  3.000
 M8Y  C31   C26  C27   117.64  3.000
 M8Y  C31   C26  C25   120.56  3.000
 M8Y  C27   C26  C25   121.70  3.000
 M8Y  H27   C27  C28   118.80  3.000
 M8Y  H27   C27  C26   120.14  3.000
 M8Y  C28   C27  C26   121.05  3.000
 M8Y  H28   C28  C29   119.71  3.000
 M8Y  H28   C28  C27   119.24  3.000
 M8Y  C29   C28  C27   121.05  3.000
 M8Y  C32   C29  C30   121.30  3.000
 M8Y  C32   C29  C28   120.81  3.000
 M8Y  C30   C29  C28   117.87  3.000
 M8Y  H30   C30  C31   119.01  3.000
 M8Y  H30   C30  C29   119.89  3.000
 M8Y  C31   C30  C29   121.09  3.000
 M8Y  H31   C31  C30   119.21  3.000
 M8Y  H31   C31  C26   119.57  3.000
 M8Y  C30   C31  C26   121.21  3.000
 M8Y  H32A  C32  H32   105.43  3.000
 M8Y  H32A  C32  C33   108.71  3.000
 M8Y  H32   C32  C33   110.11  3.000
 M8Y  H32A  C32  C29   109.01  3.000
 M8Y  H32   C32  C29   108.94  3.000
 M8Y  C33   C32  C29   114.26  3.000
 M8Y  H33   C33  C36   117.83  3.000
 M8Y  H33   C33  C32   116.62  3.000
 M8Y  C36   C33  C32   125.54  3.000
 M8Y  O6    C34  N5    122.94  3.000
 M8Y  O6    C34  C3    120.71  3.000
 M8Y  N5    C34  C3    116.32  3.000
 M8Y  H35B  C35  H35A  107.75  3.000
 M8Y  H35B  C35  H35   107.85  3.000
 M8Y  H35A  C35  H35   107.45  3.000
 M8Y  H35B  C35  C4    111.29  3.000
 M8Y  H35A  C35  C4    110.48  3.000
 M8Y  H35   C35  C4    111.84  3.000
 M8Y  H36   C36  C37   116.35  3.000
 M8Y  H36   C36  C33   118.86  3.000
 M8Y  C37   C36  C33   124.80  3.000
 M8Y  H37A  C37  H37   106.89  3.000
 M8Y  H37A  C37  C36   111.02  3.000
 M8Y  H37   C37  C36   109.45  3.000
 M8Y  H37A  C37  N5    109.48  3.000
 M8Y  H37   C37  N5    109.29  3.000
 M8Y  C36   C37  N5    110.62  3.000
 M8Y  O5    C18  O4    123.77  3.000
 M8Y  O5    C18  N4    110.42  3.000
 M8Y  O4    C18  N4    125.79  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
 M8Y  CONST_01  C22  C21  C20  C11     0.00   0.0  0
 M8Y  CONST_02  C22  C23  C24  C11     0.00   0.0  0
 M8Y  CONST_03  C23  C24  C11  C20     0.00   0.0  0
 M8Y  CONST_04  C23  C22  C21  C20     0.00   0.0  0
 M8Y  CONST_05  C24  C11  C20  C21     0.00   0.0  0
 M8Y  CONST_06  C24  C23  C22  C21     0.00   0.0  0
 M8Y  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 M8Y  CONST_08  C29  C30  C31  C26     0.00   0.0  0
 M8Y  CONST_09  C30  C31  C26  C27     0.00   0.0  0
 M8Y  CONST_10  C30  C29  C28  C27     0.00   0.0  0
 M8Y  CONST_11  C31  C26  C27  C28     0.00   0.0  0
 M8Y  CONST_12  C31  C30  C29  C28     0.00   0.0  0
 M8Y  CONST_13  C3   N1   C2   C1    180.00   0.0  0
 M8Y  CONST_14  C37  N5   C34  C3    180.00   0.0  0
 M8Y  CONST_15  C20  C21  C22  BR1   180.00   0.0  0
 M8Y  CONST_16  C24  C23  C22  BR1   180.00   0.0  0
 M8Y  CONST_17  C21  C20  C11  C10   180.00   0.0  0
 M8Y  CONST_18  C23  C24  C11  C10   180.00   0.0  0
 M8Y  CONST_19  C3   N1   C2   O2      0.00   0.0  0
 M8Y  CONST_20  C37  N5   C34  O6      0.00   0.0  0
 M8Y  CONST_21  H21  C21  C20  C11   180.00   0.0  0
 M8Y  CONST_22  H23  C23  C24  C11   180.00   0.0  0
 M8Y  CONST_23  H24  C24  C11  C20   180.00   0.0  0
 M8Y  CONST_24  H20  C20  C21  C22   180.00   0.0  0
 M8Y  CONST_25  H27  C27  C26  C25     0.00   0.0  0
 M8Y  CONST_26  H31  C31  C26  C25     0.00   0.0  0
 M8Y  CONST_27  H28  C28  C27  C26   180.00   0.0  0
 M8Y  CONST_28  H30  C30  C31  C26   180.00   0.0  0
 M8Y  CONST_29  HN1  N1   C2   C1      0.00   0.0  0
 M8Y  CONST_30  HN5  N5   C34  C3      0.00   0.0  0
 M8Y  CONST_31  O3   C12  N3   N2      0.00   0.0  0
 M8Y  CONST_32  C13  C12  N3   N2    180.00   0.0  0
 M8Y  CONST_33  HN3  N3   C12  O3    180.00   0.0  0
 M8Y  Var_01    C37  C36  C33  C32     1.03   0.0  0
 M8Y  Var_02    C27  C26  C25  C1     81.13  30.0  1
 M8Y  Var_03    C33  C36  C37  N5   -106.02  30.0  1
 M8Y  Var_04    C33  C32  C29  C28  -145.40  30.0  1
 M8Y  Var_05    C36  C33  C32  C29    61.33  30.0  1
 M8Y  Var_06    C36  C37  N5   C34   174.89  30.0  1
 M8Y  Var_07    H33  C33  C36  C37  -179.55   0.0  0
 M8Y  Var_08    C20  C11  C10  N2    107.74  30.0  2
 M8Y  Var_09    C9   C8   C7   C1   -175.15  30.0  3
 M8Y  Var_10    C11  C10  N2   N3    -56.86  30.0  3
 M8Y  Var_11    H5   C5   C4   C3     57.91  30.0  3
 M8Y  Var_12    H35  C35  C4   C3     59.20  30.0  3
 M8Y  Var_13    C7   C8   C9   N2     59.30  30.0  1
 M8Y  Var_14    C8   C9   N2   N3     62.13  30.0  3
 M8Y  Var_15    C13  N4   C18  O4     -6.16  30.0  1
 M8Y  Var_16    C12  N3   N2   C9   -128.29  30.0  2
 M8Y  Var_17    H15  C15  C14  C13    64.26  30.0  3
 M8Y  Var_18    H16  C16  C14  C13    53.86  30.0  3
 M8Y  Var_19    H17  C17  C14  C13    64.25  30.0  3
 M8Y  Var_20    H19  C19  O5   C18   -60.05  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
 M8Y  chir_01  C1   C2  C7   C25  negativ
 M8Y  chir_02  C3   N1  C4   C34  negativ
 M8Y  chir_03  C13  N4  C12  C14  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
 M8Y  plan-1  C25  0.020
 M8Y  plan-1  C26  0.020
 M8Y  plan-1  C27  0.020
 M8Y  plan-1  C28  0.020
 M8Y  plan-1  C29  0.020
 M8Y  plan-1  C30  0.020
 M8Y  plan-1  C31  0.020
 M8Y  plan-1  C32  0.020
 M8Y  plan-1  H27  0.020
 M8Y  plan-1  H28  0.020
 M8Y  plan-1  H30  0.020
 M8Y  plan-1  H31  0.020
 M8Y  plan-2  N4   0.020
 M8Y  plan-2  O4   0.020
 M8Y  plan-2  O5   0.020
 M8Y  plan-2  C18  0.020
 M8Y  plan-3  C32  0.020
 M8Y  plan-3  C33  0.020
 M8Y  plan-3  C36  0.020
 M8Y  plan-3  C37  0.020
 M8Y  plan-3  H33  0.020
 M8Y  plan-3  H36  0.020
 M8Y  plan-4  C10  0.020
 M8Y  plan-4  C11  0.020
 M8Y  plan-4  C20  0.020
 M8Y  plan-4  C21  0.020
 M8Y  plan-4  C22  0.020
 M8Y  plan-4  C23  0.020
 M8Y  plan-4  C24  0.020
 M8Y  plan-4  H20  0.020
 M8Y  plan-4  H21  0.020
 M8Y  plan-4  H23  0.020
 M8Y  plan-4  H24  0.020
 M8Y  plan-4  BR1  0.020
 M8Y  plan-5  C1   0.020
 M8Y  plan-5  N1   0.020
 M8Y  plan-5  C2   0.020
 M8Y  plan-5  O2   0.020
 M8Y  plan-5  C3   0.020
 M8Y  plan-5  HN1  0.020
 M8Y  plan-6  N2   0.020
 M8Y  plan-6  N3   0.020
 M8Y  plan-6  C12  0.020
 M8Y  plan-6  C13  0.020
 M8Y  plan-6  HN3  0.020
 M8Y  plan-6  O3   0.020
 M8Y  plan-7  C3   0.020
 M8Y  plan-7  N5   0.020
 M8Y  plan-7  C34  0.020
 M8Y  plan-7  C37  0.020
 M8Y  plan-7  HN5  0.020
 M8Y  plan-7  O6   0.020

