# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 08:42:07 2020
#   Inital geometry file: a 237 line input string
#   Ligand name: methyl {(2S)-1-[2-(4-bromobenzyl)-2-{3-[(3R,6S,10Z)-6-tert-butyl-3-hydroxy-4,7-dioxo-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-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)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
 M8B  M8B  'methyl {(2S)-1-[2-(4-bromobenzyl)-2-{3-[(3R,6S,10Z)-6-tert-butyl-3-hydroxy-4,7-dioxo-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate'  ligand  101  49  .  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_M8B
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
 M8B  C19   C   CH3   0  -0.415   7.1485   2.4665  -2.3880
 M8B  O5    O   O2    0  -0.479   5.8258   1.9455  -2.3938
 M8B  C18   C   C     0   0.762   4.9738   2.4495  -1.4966
 M8B  O4    O   O     0  -0.519   5.2741   3.3013  -0.6855
 M8B  N4    N   NH1   0  -0.656   3.7529   1.8984  -1.6448
 M8B  C13   C   CH1   0  -0.175   2.6532   2.1618  -0.7492
 M8B  C14   C   CT    0  -0.084   1.4647   2.8729  -1.4438
 M8B  C16   C   CH3   0  -0.652   0.9269   2.0854  -2.6392
 M8B  C17   C   CH3   0  -0.678   0.3399   3.0732  -0.4277
 M8B  C15   C   CH3   0  -0.644   1.9536   4.2412  -1.9240
 M8B  C12   C   C     0   0.607   2.2808   0.8322  -0.0906
 M8B  O3    O   O     0  -0.461   2.0981  -0.1767  -0.7433
 M8B  N3    N   NH1   0  -0.518   2.2154   0.8955   1.2555
 M8B  N2    N   NT    0  -0.263   2.0711  -0.2365   2.0299
 M8B  C10   C   CH2   0  -0.347   3.3274  -0.5555   2.7007
 M8B  C11   C   CR6   0   0.095   4.4382  -0.7183   1.7031
 M8B  C20   C   CR16  0  -0.293   5.4418   0.2341   1.5901
 M8B  C21   C   CR16  0  -0.219   6.4524   0.1077   0.6452
 M8B  C22   C   CR6   0  -0.113   6.4429  -0.9888  -0.2000
 M8B  BR1   BR  BR    0  -0.055   7.8110  -1.1854  -1.4894
 M8B  C23   C   CR16  0  -0.226   5.4483  -1.9537  -0.1134
 M8B  C24   C   CR16  0  -0.246   4.4504  -1.8062   0.8355
 M8B  C9    C   CH2   0  -0.284   0.9567  -0.1136   2.9590
 M8B  C8    C   CH2   0  -0.483  -0.3834   0.0237   2.2568
 M8B  C7    C   CH2   0  -0.412  -0.7160  -1.1858   1.3904
 M8B  C1    C   CT    0   0.106  -1.9892  -1.0351   0.5586
 M8B  C25   C   CH2   0  -0.527  -2.3198  -2.3668  -0.1586
 M8B  O1    O   OH1   0  -0.654  -1.7608  -0.0043  -0.3787
 M8B  C2    C   C     0   0.549  -3.1728  -0.6983   1.4795
 M8B  O2    O   O     0  -0.493  -3.5177  -1.4718   2.3614
 M8B  N1    N   NH1   0  -0.627  -3.7833   0.4646   1.2138
 M8B  C3    C   CH1   0  -0.158  -5.0961   0.8281   1.6899
 M8B  C4    C   CT    0  -0.091  -5.0851   1.9856   2.7182
 M8B  C6    C   CH3   0  -0.649  -4.3681   3.2307   2.1966
 M8B  C35   C   CH3   0  -0.655  -6.5295   2.3388   3.0764
 M8B  C5    C   CH3   0  -0.648  -4.3682   1.4884   3.9752
 M8B  C34   C   C     0   0.577  -5.9212   1.1183   0.4356
 M8B  O6    O   O     0  -0.497  -5.5547   1.9422  -0.3932
 M8B  N5    N   NH1   0  -0.626  -7.0319   0.3905   0.2866
 M8B  C37   C   CH2   0  -0.316  -7.8243   0.4449  -0.9308
 M8B  C36   C   C1    0  -0.259  -8.8244  -0.6684  -0.9504
 M8B  C33   C   C1    0  -0.213  -8.7251  -1.7639  -1.6984
 M8B  C32   C   CH2   0  -0.554  -7.5983  -2.0893  -2.6470
 M8B  C29   C   C     0   0.102  -6.2305  -2.1684  -2.0088
 M8B  C28   C   C1    0  -0.296  -5.1030  -1.7025  -2.6752
 M8B  C27   C   C1    0  -0.343  -3.8391  -1.8031  -2.1043
 M8B  C26   C   C     0   0.098  -3.6637  -2.3547  -0.8374
 M8B  C31   C   C1    0  -0.269  -4.7951  -2.8426  -0.1826
 M8B  C30   C   C1    0  -0.266  -6.0511  -2.7539  -0.7574
 M8B  H191  H   HCH3  0   0.245   7.6731   1.9553  -3.1902
 M8B  H192  H   HCH3  0   0.235   7.1616   3.5398  -2.5789
 M8B  H193  H   HCH3  0   0.228   7.6596   2.2641  -1.4469
 M8B  H4    H   HNH1  0   0.396   3.6556   1.1279  -2.2878
 M8B  H13   H   HCH1  0   0.268   3.0242   2.8460   0.0166
 M8B  H161  H   HCH3  0   0.240   0.5214   1.1183  -2.3446
 M8B  H162  H   HCH3  0   0.225   0.1225   2.6508  -3.1140
 M8B  H163  H   HCH3  0   0.220   1.6945   1.9233  -3.3987
 M8B  H171  H   HCH3  0   0.222   0.6905   3.5814   0.4743
 M8B  H172  H   HCH3  0   0.233  -0.4493   3.6889  -0.8631
 M8B  H173  H   HCH3  0   0.258  -0.1159   2.1279  -0.1322
 M8B  H151  H   HCH3  0   0.231   2.7331   4.1485  -2.6806
 M8B  H152  H   HCH3  0   0.230   1.1282   4.8006  -2.3678
 M8B  H153  H   HCH3  0   0.224   2.3516   4.8357  -1.0988
 M8B  H3    H   HNH1  0   0.386   2.4561   1.7647   1.7204
 M8B  H101  H   HCH2  0   0.227   3.5983   0.2146   3.4395
 M8B  H102  H   HCH2  0   0.261   3.1725  -1.4850   3.2531
 M8B  H91C  H   HCH2  0   0.238   0.9588  -1.0170   3.5741
 M8B  H92C  H   HCH2  0   0.219   1.1004   0.7345   3.6469
 M8B  H20   H   HCR6  0   0.260   5.4470   1.0939   2.2489
 M8B  H24   H   HCR6  0   0.254   3.6665  -2.5499   0.8971
 M8B  H21   H   HCR6  0   0.275   7.2282   0.8585   0.5815
 M8B  H23   H   HCR6  0   0.275   5.4413  -2.8089  -0.7759
 M8B  H81C  H   HCH2  0   0.241  -1.1392   0.1516   3.0373
 M8B  H82C  H   HCH2  0   0.246  -0.3949   0.9413   1.6662
 M8B  H71C  H   HCH2  0   0.263   0.1106  -1.3798   0.7044
 M8B  H72C  H   HCH2  0   0.227  -0.8166  -2.0650   2.0313
 M8B  H1    H   HOH1  0   0.451  -2.3572  -0.1050  -1.1299
 M8B  H251  H   HCH2  0   0.266  -1.5227  -2.5493  -0.8848
 M8B  H252  H   HCH2  0   0.260  -2.2782  -3.1786   0.5678
 M8B  HA    H   HNH1  0   0.390  -3.3860   1.0307   0.4803
 M8B  HB    H   HCH1  0   0.265  -5.5062  -0.0468   2.1995
 M8B  H61C  H   HCH3  0   0.237  -4.8681   3.6636   1.3319
 M8B  H62C  H   HCH3  0   0.227  -4.3399   3.9909   2.9796
 M8B  H63C  H   HCH3  0   0.219  -3.3336   3.0173   1.9200
 M8B  H351  H   HCH3  0   0.228  -7.0807   1.4661   3.4344
 M8B  H352  H   HCH3  0   0.237  -6.5486   3.0857   3.8716
 M8B  H353  H   HCH3  0   0.232  -7.0750   2.7568   2.2283
 M8B  H51C  H   HCH3  0   0.235  -3.3286   1.2277   3.7711
 M8B  H52C  H   HCH3  0   0.230  -4.3676   2.2659   4.7413
 M8B  H53C  H   HCH3  0   0.225  -4.8593   0.6073   4.3926
 M8B  H5    H   HNH1  0   0.403  -7.2322  -0.3398   0.9506
 M8B  H371  H   HCH2  0   0.256  -8.3425   1.4063  -0.9893
 M8B  H372  H   HCH2  0   0.251  -7.1602   0.3876  -1.7946
 M8B  H36   H   H     0   0.255  -9.6832  -0.5586  -0.2958
 M8B  H33   H   H     0   0.252  -9.5213  -2.4963  -1.6267
 M8B  H321  H   HCH2  0   0.270  -7.8175  -3.0475  -3.1243
 M8B  H322  H   HCH2  0   0.264  -7.5714  -1.3589  -3.4607
 M8B  H28   H   H     0   0.247  -5.2053  -1.2559  -3.6576
 M8B  H30   H   H     0   0.245  -6.9071  -3.1426  -0.2190
 M8B  H27   H   H     0   0.253  -2.9797  -1.4613  -2.6729
 M8B  H31   H   H     0   0.245  -4.6918  -3.2942   0.7954

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
 M8B  C19  O5    single    1.422  0.020  1.422
 M8B  O5   C18   single    1.336  0.020  1.336
 M8B  C18  O4    double    1.214  0.020  1.214
 M8B  C18  N4    single    1.348  0.020  1.348
 M8B  N4   C13   single    1.443  0.020  1.443
 M8B  C13  C14   single    1.549  0.020  1.549
 M8B  C13  C12   single    1.530  0.020  1.530
 M8B  C14  C16   single    1.529  0.020  1.529
 M8B  C14  C17   single    1.529  0.020  1.529
 M8B  C14  C15   single    1.530  0.020  1.530
 M8B  C12  O3    double    1.215  0.020  1.215
 M8B  C12  N3    single    1.349  0.020  1.349
 M8B  N3   N2    single    1.379  0.020  1.379
 M8B  N2   C10   single    1.459  0.020  1.459
 M8B  N2   C9    single    1.456  0.020  1.456
 M8B  C10  C11   single    1.502  0.020  1.502
 M8B  C11  C20   aromatic  1.388  0.020  1.388
 M8B  C11  C24   aromatic  1.391  0.020  1.391
 M8B  C20  C21   aromatic  1.389  0.020  1.389
 M8B  C21  C22   aromatic  1.384  0.020  1.384
 M8B  C22  BR1   single    1.890  0.020  1.890
 M8B  C22  C23   aromatic  1.388  0.020  1.388
 M8B  C23  C24   aromatic  1.385  0.020  1.385
 M8B  C9   C8    single    1.519  0.020  1.519
 M8B  C8   C7    single    1.525  0.020  1.525
 M8B  C7   C1    single    1.528  0.020  1.528
 M8B  C1   O1    single    1.412  0.020  1.412
 M8B  C1   C2    single    1.537  0.020  1.537
 M8B  C1   C25   single    1.548  0.020  1.548
 M8B  C25  C26   single    1.506  0.020  1.506
 M8B  C2   O2    double    1.223  0.020  1.223
 M8B  C2   N1    single    1.340  0.020  1.340
 M8B  N1   C3    single    1.443  0.020  1.443
 M8B  C3   C4    single    1.548  0.020  1.548
 M8B  C3   C34   single    1.529  0.020  1.529
 M8B  C4   C6    single    1.529  0.020  1.529
 M8B  C4   C35   single    1.529  0.020  1.529
 M8B  C4   C5    single    1.530  0.020  1.530
 M8B  C34  O6    double    1.225  0.020  1.225
 M8B  C34  N5    single    1.336  0.020  1.336
 M8B  N5   C37   single    1.454  0.020  1.454
 M8B  C37  C36   single    1.497  0.020  1.497
 M8B  C36  C33   double    1.330  0.020  1.330
 M8B  C33  C32   single    1.508  0.020  1.508
 M8B  C32  C29   single    1.512  0.020  1.512
 M8B  C29  C28   aromatic  1.390  0.020  1.390
 M8B  C29  C30   aromatic  1.393  0.020  1.393
 M8B  C28  C27   aromatic  1.390  0.020  1.390
 M8B  C27  C26   aromatic  1.393  0.020  1.393
 M8B  C26  C31   aromatic  1.395  0.020  1.395
 M8B  C31  C30   aromatic  1.384  0.020  1.384
 M8B  C19  H191  single    0.970  0.020  1.090
 M8B  C19  H192  single    0.970  0.020  1.090
 M8B  C19  H193  single    0.970  0.020  1.090
 M8B  N4   H4    single    0.860  0.020  1.020
 M8B  C13  H13   single    0.970  0.020  1.090
 M8B  C16  H161  single    0.970  0.020  1.090
 M8B  C16  H162  single    0.970  0.020  1.090
 M8B  C16  H163  single    0.970  0.020  1.090
 M8B  C17  H171  single    0.970  0.020  1.090
 M8B  C17  H172  single    0.970  0.020  1.090
 M8B  C17  H173  single    0.970  0.020  1.090
 M8B  C15  H151  single    0.970  0.020  1.090
 M8B  C15  H152  single    0.970  0.020  1.090
 M8B  C15  H153  single    0.970  0.020  1.090
 M8B  N3   H3    single    0.860  0.020  1.020
 M8B  C10  H101  single    0.970  0.020  1.090
 M8B  C10  H102  single    0.970  0.020  1.090
 M8B  C9   H91C  single    0.970  0.020  1.090
 M8B  C9   H92C  single    0.970  0.020  1.090
 M8B  C20  H20   single    0.930  0.020  1.080
 M8B  C24  H24   single    0.930  0.020  1.080
 M8B  C21  H21   single    0.930  0.020  1.080
 M8B  C23  H23   single    0.930  0.020  1.080
 M8B  C8   H81C  single    0.970  0.020  1.090
 M8B  C8   H82C  single    0.970  0.020  1.090
 M8B  C7   H71C  single    0.970  0.020  1.090
 M8B  C7   H72C  single    0.970  0.020  1.090
 M8B  O1   H1    single    0.850  0.020  0.980
 M8B  C25  H251  single    0.970  0.020  1.090
 M8B  C25  H252  single    0.970  0.020  1.090
 M8B  N1   HA    single    0.860  0.020  1.020
 M8B  C3   HB    single    0.970  0.020  1.090
 M8B  C6   H61C  single    0.970  0.020  1.090
 M8B  C6   H62C  single    0.970  0.020  1.090
 M8B  C6   H63C  single    0.970  0.020  1.090
 M8B  C35  H351  single    0.970  0.020  1.090
 M8B  C35  H352  single    0.970  0.020  1.090
 M8B  C35  H353  single    0.970  0.020  1.090
 M8B  C5   H51C  single    0.970  0.020  1.090
 M8B  C5   H52C  single    0.970  0.020  1.090
 M8B  C5   H53C  single    0.970  0.020  1.090
 M8B  N5   H5    single    0.860  0.020  1.020
 M8B  C37  H371  single    0.970  0.020  1.090
 M8B  C37  H372  single    0.970  0.020  1.090
 M8B  C36  H36   single    0.930  0.020  1.080
 M8B  C33  H33   single    0.930  0.020  1.080
 M8B  C32  H321  single    0.970  0.020  1.090
 M8B  C32  H322  single    0.970  0.020  1.090
 M8B  C28  H28   single    0.930  0.020  1.080
 M8B  C30  H30   single    0.930  0.020  1.080
 M8B  C27  H27   single    0.930  0.020  1.080
 M8B  C31  H31   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
 M8B  H193  C19  H192  109.17  3.000
 M8B  H193  C19  H191  108.89  3.000
 M8B  H192  C19  H191  109.15  3.000
 M8B  H193  C19  O5    111.82  3.000
 M8B  H192  C19  O5    111.79  3.000
 M8B  H191  C19  O5    105.90  3.000
 M8B  C18   O5   C19   116.90  3.000
 M8B  N4    C18  O4    125.77  3.000
 M8B  N4    C18  O5    110.46  3.000
 M8B  O4    C18  O5    123.75  3.000
 M8B  H4    N4   C13   117.51  3.000
 M8B  H4    N4   C18   118.04  3.000
 M8B  C13   N4   C18   123.21  3.000
 M8B  H13   C13  C12   108.99  3.000
 M8B  H13   C13  C14   106.71  3.000
 M8B  C12   C13  C14   113.90  3.000
 M8B  H13   C13  N4    106.91  3.000
 M8B  C12   C13  N4    107.10  3.000
 M8B  C14   C13  N4    112.98  3.000
 M8B  C15   C14  C17   109.05  3.000
 M8B  C15   C14  C16   109.12  3.000
 M8B  C17   C14  C16   109.17  3.000
 M8B  C15   C14  C13   107.82  3.000
 M8B  C17   C14  C13   109.06  3.000
 M8B  C16   C14  C13   112.57  3.000
 M8B  H163  C16  H162  106.99  3.000
 M8B  H163  C16  H161  108.55  3.000
 M8B  H162  C16  H161  107.64  3.000
 M8B  H163  C16  C14   111.90  3.000
 M8B  H162  C16  C14   109.41  3.000
 M8B  H161  C16  C14   112.13  3.000
 M8B  H173  C17  H172  107.15  3.000
 M8B  H173  C17  H171  108.27  3.000
 M8B  H172  C17  H171  107.39  3.000
 M8B  H173  C17  C14   111.97  3.000
 M8B  H172  C17  C14   109.92  3.000
 M8B  H171  C17  C14   111.93  3.000
 M8B  H153  C15  H152  107.69  3.000
 M8B  H153  C15  H151  108.07  3.000
 M8B  H152  C15  H151  107.59  3.000
 M8B  H153  C15  C14   111.46  3.000
 M8B  H152  C15  C14   110.14  3.000
 M8B  H151  C15  C14   111.72  3.000
 M8B  N3    C12  O3    124.57  3.000
 M8B  N3    C12  C13   113.61  3.000
 M8B  O3    C12  C13   121.79  3.000
 M8B  H3    N3   N2    118.08  3.000
 M8B  H3    N3   C12   119.07  3.000
 M8B  N2    N3   C12   121.79  3.000
 M8B  C9    N2   C10   112.58  3.000
 M8B  C9    N2   N3    111.67  3.000
 M8B  C10   N2   N3    110.33  3.000
 M8B  H102  C10  H101  106.91  3.000
 M8B  H102  C10  C11   110.40  3.000
 M8B  H101  C10  C11   109.85  3.000
 M8B  H102  C10  N2    107.24  3.000
 M8B  H101  C10  N2    111.55  3.000
 M8B  C11   C10  N2    110.79  3.000
 M8B  C24   C11  C20   118.64  3.000
 M8B  C24   C11  C10   120.36  3.000
 M8B  C20   C11  C10   120.96  3.000
 M8B  H20   C20  C21   118.85  3.000
 M8B  H20   C20  C11   119.90  3.000
 M8B  C21   C20  C11   121.25  3.000
 M8B  H21   C21  C22   121.25  3.000
 M8B  H21   C21  C20   119.91  3.000
 M8B  C22   C21  C20   118.84  3.000
 M8B  C23   C22  BR1   119.26  3.000
 M8B  C23   C22  C21   121.14  3.000
 M8B  BR1   C22  C21   119.59  3.000
 M8B  H23   C23  C24   119.94  3.000
 M8B  H23   C23  C22   121.05  3.000
 M8B  C24   C23  C22   119.01  3.000
 M8B  H24   C24  C23   119.19  3.000
 M8B  H24   C24  C11   119.70  3.000
 M8B  C23   C24  C11   121.11  3.000
 M8B  H92C  C9   H91C  106.54  3.000
 M8B  H92C  C9   C8    109.52  3.000
 M8B  H91C  C9   C8    109.67  3.000
 M8B  H92C  C9   N2    111.32  3.000
 M8B  H91C  C9   N2    106.73  3.000
 M8B  C8    C9   N2    112.82  3.000
 M8B  H82C  C8   H81C  106.29  3.000
 M8B  H82C  C8   C7    110.93  3.000
 M8B  H81C  C8   C7    110.34  3.000
 M8B  H82C  C8   C9    109.60  3.000
 M8B  H81C  C8   C9    106.87  3.000
 M8B  C7    C8   C9    112.54  3.000
 M8B  H72C  C7   H71C  107.17  3.000
 M8B  H72C  C7   C1    108.77  3.000
 M8B  H71C  C7   C1    107.84  3.000
 M8B  H72C  C7   C8    108.97  3.000
 M8B  H71C  C7   C8    109.46  3.000
 M8B  C1    C7   C8    114.38  3.000
 M8B  C2    C1   O1    111.24  3.000
 M8B  C2    C1   C25   107.55  3.000
 M8B  O1    C1   C25   110.79  3.000
 M8B  C25   C1   C7    110.20  3.000
 M8B  C2    C1   C7    109.70  3.000
 M8B  O1    C1   C7    107.37  3.000
 M8B  H252  C25  H251  106.88  3.000
 M8B  H252  C25  C26   109.90  3.000
 M8B  H251  C25  C26   110.65  3.000
 M8B  H252  C25  C1    108.89  3.000
 M8B  H251  C25  C1    107.19  3.000
 M8B  C26   C25  C1    113.11  3.000
 M8B  H1    O1   C1    109.93  3.000
 M8B  N1    C2   O2    124.30  3.000
 M8B  N1    C2   C1    114.98  3.000
 M8B  O2    C2   C1    120.71  3.000
 M8B  HA    N1   C3    117.20  3.000
 M8B  HA    N1   C2    116.88  3.000
 M8B  C3    N1   C2    124.59  3.000
 M8B  HB    C3   C34   109.39  3.000
 M8B  HB    C3   C4    106.95  3.000
 M8B  C34   C3   C4    114.00  3.000
 M8B  HB    C3   N1    107.08  3.000
 M8B  C34   C3   N1    105.55  3.000
 M8B  C4    C3   N1    113.65  3.000
 M8B  C5    C4   C35   108.97  3.000
 M8B  C5    C4   C6    108.98  3.000
 M8B  C35   C4   C6    109.56  3.000
 M8B  C5    C4   C3    107.82  3.000
 M8B  C35   C4   C3    108.75  3.000
 M8B  C6    C4   C3    112.68  3.000
 M8B  H63C  C6   H62C  107.06  3.000
 M8B  H63C  C6   H61C  108.16  3.000
 M8B  H62C  C6   H61C  107.74  3.000
 M8B  H63C  C6   C4    111.82  3.000
 M8B  H62C  C6   C4    109.55  3.000
 M8B  H61C  C6   C4    112.30  3.000
 M8B  H353  C35  H352  107.17  3.000
 M8B  H353  C35  H351  107.96  3.000
 M8B  H352  C35  H351  107.41  3.000
 M8B  H353  C35  C4    112.24  3.000
 M8B  H352  C35  C4    110.20  3.000
 M8B  H351  C35  C4    111.64  3.000
 M8B  H53C  C5   H52C  107.87  3.000
 M8B  H53C  C5   H51C  107.89  3.000
 M8B  H52C  C5   H51C  107.52  3.000
 M8B  H53C  C5   C4    111.45  3.000
 M8B  H52C  C5   C4    110.21  3.000
 M8B  H51C  C5   C4    111.74  3.000
 M8B  N5    C34  O6    122.66  3.000
 M8B  N5    C34  C3    115.89  3.000
 M8B  O6    C34  C3    121.42  3.000
 M8B  H5    N5   C37   118.09  3.000
 M8B  H5    N5   C34   119.13  3.000
 M8B  C37   N5   C34   121.75  3.000
 M8B  H372  C37  H371  106.99  3.000
 M8B  H372  C37  C36   110.94  3.000
 M8B  H371  C37  C36   109.67  3.000
 M8B  H372  C37  N5    109.22  3.000
 M8B  H371  C37  N5    109.63  3.000
 M8B  C36   C37  N5    110.33  3.000
 M8B  H36   C36  C33   118.78  3.000
 M8B  H36   C36  C37   116.46  3.000
 M8B  C33   C36  C37   124.75  3.000
 M8B  H33   C33  C32   116.39  3.000
 M8B  H33   C33  C36   117.67  3.000
 M8B  C32   C33  C36   125.95  3.000
 M8B  H322  C32  H321  105.40  3.000
 M8B  H322  C32  C29   109.08  3.000
 M8B  H321  C32  C29   108.66  3.000
 M8B  H322  C32  C33   110.01  3.000
 M8B  H321  C32  C33   108.30  3.000
 M8B  C29   C32  C33   114.95  3.000
 M8B  C30   C29  C28   117.84  3.000
 M8B  C30   C29  C32   121.19  3.000
 M8B  C28   C29  C32   120.93  3.000
 M8B  H28   C28  C27   119.19  3.000
 M8B  H28   C28  C29   119.74  3.000
 M8B  C27   C28  C29   121.07  3.000
 M8B  H27   C27  C26   120.09  3.000
 M8B  H27   C27  C28   118.79  3.000
 M8B  C26   C27  C28   121.11  3.000
 M8B  C31   C26  C27   117.59  3.000
 M8B  C31   C26  C25   120.63  3.000
 M8B  C27   C26  C25   121.71  3.000
 M8B  H31   C31  C30   119.25  3.000
 M8B  H31   C31  C26   119.51  3.000
 M8B  C30   C31  C26   121.23  3.000
 M8B  H30   C30  C31   119.19  3.000
 M8B  H30   C30  C29   119.69  3.000
 M8B  C31   C30  C29   121.12  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
 M8B  CONST_01  C22   C21  C20  C11     0.00   0.0  0
 M8B  CONST_02  C22   C23  C24  C11     0.00   0.0  0
 M8B  CONST_03  C23   C24  C11  C20     0.00   0.0  0
 M8B  CONST_04  C23   C22  C21  C20     0.00   0.0  0
 M8B  CONST_05  C24   C11  C20  C21     0.00   0.0  0
 M8B  CONST_06  C24   C23  C22  C21     0.00   0.0  0
 M8B  CONST_07  C26   C27  C28  C29     0.00   0.0  0
 M8B  CONST_08  C26   C31  C30  C29     0.00   0.0  0
 M8B  CONST_09  C31   C30  C29  C28     0.00   0.0  0
 M8B  CONST_10  C31   C26  C27  C28     0.00   0.0  0
 M8B  CONST_11  C30   C29  C28  C27     0.00   0.0  0
 M8B  CONST_12  C30   C31  C26  C27     0.00   0.0  0
 M8B  CONST_14  C37   N5   C34  C3    180.00   0.0  0
 M8B  CONST_15  C21   C20  C11  C10   180.00   0.0  0
 M8B  CONST_16  C23   C24  C11  C10   180.00   0.0  0
 M8B  CONST_17  BR1   C22  C21  C20   180.00   0.0  0
 M8B  CONST_18  C24   C23  C22  BR1   180.00   0.0  0
 M8B  CONST_20  C37   N5   C34  O6      0.00   0.0  0
 M8B  CONST_21  H21   C21  C20  C11   180.00   0.0  0
 M8B  CONST_22  H23   C23  C24  C11   180.00   0.0  0
 M8B  CONST_23  H24   C24  C11  C20   180.00   0.0  0
 M8B  CONST_24  H20   C20  C21  C22   180.00   0.0  0
 M8B  CONST_25  H27   C27  C26  C25     0.00   0.0  0
 M8B  CONST_26  H31   C31  C26  C25     0.00   0.0  0
 M8B  CONST_27  H28   C28  C29  C32     0.00   0.0  0
 M8B  CONST_28  H30   C30  C29  C32     0.00   0.0  0
 M8B  CONST_29  HA    N1   C2   C1      0.00   0.0  0
 M8B  CONST_30  H5    N5   C34  C3      0.00   0.0  0
 M8B  CONST_31  N2    N3   C12  C13   180.00   0.0  0
 M8B  CONST_32  N2    N3   C12  O3      0.00   0.0  0
 M8B  CONST_33  H3    N3   C12  C13     0.00   0.0  0
 M8B  Var_01    C32   C33  C36  C37     0.41   0.0  0
 M8B  Var_02    C27   C26  C25  C1     82.75  30.0  1
 M8B  Var_03    C36   C37  N5   C34   167.74  30.0  1
 M8B  Var_04    C33   C36  C37  N5   -105.16  30.0  1
 M8B  Var_05    C29   C32  C33  C36    59.34  30.0  1
 M8B  Var_06    C28   C29  C32  C33  -142.64  30.0  1
 M8B  Var_07    H36   C36  C33  C32  -179.21   0.0  0
 M8B  Var_08    C20   C11  C10  N2    108.35  30.0  2
 M8B  Var_09    C11   C10  N2   N3    -56.43  30.0  3
 M8B  Var_10    C1    C7   C8   C9   -174.35  30.0  3
 M8B  Var_11    H61C  C6   C4   C3     63.58  30.0  3
 M8B  Var_12    H351  C35  C4   C3     55.26  30.0  3
 M8B  Var_13    H51C  C5   C4   C3     62.41  30.0  3
 M8B  Var_14    O4    C18  O5   C19    -0.85  30.0  3
 M8B  Var_15    C13   N4   C18  O5    174.70  30.0  2
 M8B  Var_16    C10   N2   N3   C12   106.29  30.0  2
 M8B  Var_17    C8    C9   N2   N3     63.32  30.0  3
 M8B  Var_18    C7    C8   C9   N2     61.11  30.0  3
 M8B  Var_19    H191  C19  O5   C18  -178.77  30.0  3
 M8B  Var_20    H161  C16  C14  C13    63.05  30.0  3
 M8B  Var_21    H171  C17  C14  C13    53.26  30.0  3
 M8B  Var_22    H151  C15  C14  C13    63.86  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
 M8B  chir_01  C13  N4  C14  C12  negativ
 M8B  chir_02  C1   O1  C2   C25  negativ
 M8B  chir_03  C3   N1  C4   C34  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
 M8B  plan-1  C25  0.020
 M8B  plan-1  C32  0.020
 M8B  plan-1  C29  0.020
 M8B  plan-1  C28  0.020
 M8B  plan-1  C27  0.020
 M8B  plan-1  C26  0.020
 M8B  plan-1  C31  0.020
 M8B  plan-1  C30  0.020
 M8B  plan-1  H28  0.020
 M8B  plan-1  H30  0.020
 M8B  plan-1  H27  0.020
 M8B  plan-1  H31  0.020
 M8B  plan-2  C37  0.020
 M8B  plan-2  C36  0.020
 M8B  plan-2  C33  0.020
 M8B  plan-2  C32  0.020
 M8B  plan-2  H36  0.020
 M8B  plan-2  H33  0.020
 M8B  plan-3  C10  0.020
 M8B  plan-3  C11  0.020
 M8B  plan-3  C20  0.020
 M8B  plan-3  C21  0.020
 M8B  plan-3  C22  0.020
 M8B  plan-3  BR1  0.020
 M8B  plan-3  C23  0.020
 M8B  plan-3  C24  0.020
 M8B  plan-3  H20  0.020
 M8B  plan-3  H24  0.020
 M8B  plan-3  H21  0.020
 M8B  plan-3  H23  0.020
 M8B  plan-4  C13  0.020
 M8B  plan-4  C12  0.020
 M8B  plan-4  O3   0.020
 M8B  plan-4  N3   0.020
 M8B  plan-4  N2   0.020
 M8B  plan-4  H3   0.020
 M8B  plan-5  C1   0.020
 M8B  plan-5  C2   0.020
 M8B  plan-5  O2   0.020
 M8B  plan-5  N1   0.020
 M8B  plan-5  C3   0.020
 M8B  plan-5  HA   0.020
 M8B  plan-6  C3   0.020
 M8B  plan-6  C34  0.020
 M8B  plan-6  O6   0.020
 M8B  plan-6  N5   0.020
 M8B  plan-6  C37  0.020
 M8B  plan-6  H5   0.020
 M8B  plan-7  O5   0.020
 M8B  plan-7  C18  0.020
 M8B  plan-7  O4   0.020
 M8B  plan-7  N4   0.020

