# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 16:28:03 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)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
 M6A  M6A  '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate (non-preferred name)'  ligand  105  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_M6A
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
 M6A  C19  C  CH3   0  -0.507  -11.2809  -1.6844   0.0211
 M6A  N5   N  NH1   0  -0.662  -10.7508  -0.6014   0.8147
 M6A  C18  C  C     0   0.754   -9.4308  -0.3637   0.8901
 M6A  O5   O  O     0  -0.531   -8.6039  -1.0464   0.2928
 M6A  N4   N  NH1   0  -0.764   -9.0973   0.7126   1.6871
 M6A  C17  C  C     0   0.625   -7.8281   1.2286   1.9719
 M6A  N3   N  N     0  -0.718   -7.6616   2.3447   2.5750
 M6A  N2   N  NH1   0  -0.670   -6.7751   0.4608   1.6083
 M6A  C16  C  CH2   0  -0.239   -5.4316   0.9826   1.6644
 M6A  C15  C  CH2   0  -0.322   -4.4605  -0.1114   1.2326
 M6A  N1   N  NH1   0  -0.664   -3.0932   0.3412   1.1832
 M6A  C14  C  C     0   0.757   -2.6156   1.0497   0.1441
 M6A  O4   O  O     0  -0.525   -3.2765   1.3713  -0.8259
 M6A  O3   O  O2    0  -0.489   -1.3294   1.3522   0.3191
 M6A  C3   C  CH1   0   0.091   -0.6499   2.1011  -0.6986
 M6A  C4   C  CH1   0  -0.305    0.4591   2.8902   0.0351
 M6A  C29  C  CH3   0  -0.667    0.7677   4.2017  -0.6878
 M6A  C2   C  CH1   0  -0.405   -0.3324   1.2113  -1.9203
 M6A  C28  C  CH3   0  -0.662    0.1306   2.0225  -3.1274
 M6A  C1   C  C     0   0.661    0.4734  -0.0381  -1.6134
 M6A  O1   O  O     0  -0.456    0.3484  -0.6715  -0.5946
 M6A  O2   O  O2    0  -0.476    1.2114  -0.4270  -2.6475
 M6A  C13  C  CH1   0   0.030    1.7440  -1.7545  -2.8246
 M6A  C26  C  CH2   0  -0.493    0.8530  -2.8820  -2.3030
 M6A  C27  C  CH3   0  -0.667   -0.5882  -2.8067  -2.7953
 M6A  C12  C  CT    0   0.221    3.2612  -1.8682  -2.4823
 M6A  O10  O  OH1   0  -0.663    3.9796  -0.9308  -3.2626
 M6A  C33  C  CH3   0  -0.740    3.6902  -3.2816  -2.9197
 M6A  C11  C  CR16  0   0.051    5.0298  -2.1452  -0.5551
 M6A  C10  C  CR16  0  -0.301    5.7345  -0.9146   0.0004
 M6A  C32  C  CH3   0  -0.699    6.3483  -0.0331  -1.0795
 M6A  O9   O  O     0  -0.525    4.9323  -3.1221   0.4681
 M6A  C23  C  CR6   0   0.470    4.5706  -2.6454   1.7573
 M6A  C24  C  CH3   0  -0.668    5.7557  -2.8247   2.7058
 M6A  C25  C  CH3   0  -0.664    3.3876  -3.4783   2.2382
 M6A  O8   O  O     0  -0.539    4.1304  -1.3050   1.7577
 M6A  C9   C  CR16  0   0.276    4.5575  -0.3343   0.7866
 M6A  C8   C  CH1   0  -0.251    4.8089   0.9807   1.5331
 M6A  C31  C  CH3   0  -0.674    5.8671   0.7983   2.6237
 M6A  C7   C  CH2   0  -0.461    3.5506   1.6163   2.1580
 M6A  C6   C  CT    0   0.186    2.7070   2.6798   1.3902
 M6A  O7   O  OH1   0  -0.663    3.5399   3.5786   0.6856
 M6A  C30  C  CH3   0  -0.709    1.9225   3.4319   2.4765
 M6A  C5   C  CH1   0   0.090    1.7073   2.0557   0.3683
 M6A  O6   O  O2    0  -0.500    2.2502   1.7807  -0.8939
 M6A  C20  C  CH2   0  -0.188    3.4209   1.0159  -1.0715
 M6A  C21  C  CSP   0  -0.307    3.4365  -0.2908  -0.2694
 M6A  C22  C  CSP1  0  -0.244    3.6052  -1.6669  -0.9912
 M6A  H1   H  HCH3  0   0.238  -10.9201  -2.6564   0.3590
 M6A  H2   H  HCH3  0   0.252  -12.3627  -1.6715   0.1161
 M6A  H3   H  HCH3  0   0.240  -11.0313  -1.5720  -1.0340
 M6A  H4   H  HNH1  0   0.407  -11.3933  -0.0680   1.3753
 M6A  H5   H  HNH1  0   0.412   -9.8580   1.2701   2.0450
 M6A  H6   H  H     0   0.325   -8.5454   2.7850   2.7992
 M6A  H7   H  HNH1  0   0.405   -6.9734  -0.2849   0.9550
 M6A  H8   H  HCH2  0   0.224   -5.3159   1.8591   1.0175
 M6A  H9   H  HCH2  0   0.231   -5.1961   1.3016   2.6812
 M6A  H10  H  HCH2  0   0.264   -4.5068  -0.9450   1.9331
 M6A  H11  H  HCH2  0   0.242   -4.7505  -0.5010   0.2537
 M6A  H12  H  HNH1  0   0.402   -2.4853   0.1332   1.9579
 M6A  H13  H  HCH1  0   0.244   -1.3443   2.8569  -1.0796
 M6A  H14  H  HCH1  0   0.255   -0.0202   3.1616   0.9782
 M6A  H15  H  HCH3  0   0.219   -0.1550   4.7580  -0.8630
 M6A  H16  H  HCH3  0   0.239    1.4201   4.8334  -0.0886
 M6A  H17  H  HCH3  0   0.235    1.2492   4.0516  -1.6506
 M6A  H18  H  HCH1  0   0.280   -1.3077   0.7998  -2.2140
 M6A  H19  H  HCH3  0   0.245    1.1570   2.3658  -3.0373
 M6A  H20  H  HCH3  0   0.239    0.0434   1.4397  -4.0426
 M6A  H21  H  HCH3  0   0.227   -0.5088   2.8986  -3.2428
 M6A  H22  H  HCH1  0   0.237    1.7129  -1.8494  -3.9176
 M6A  H23  H  HCH2  0   0.253    1.2759  -3.8071  -2.6958
 M6A  H24  H  HCH2  0   0.244    0.8835  -2.9725  -1.2185
 M6A  H25  H  HCH3  0   0.238   -1.1216  -3.7151  -2.5146
 M6A  H26  H  HCH3  0   0.227   -1.1482  -1.9711  -2.3770
 M6A  H27  H  HCH3  0   0.222   -0.6315  -2.7270  -3.8831
 M6A  H28  H  HOH1  0   0.449    3.9209  -1.1895  -4.1894
 M6A  H29  H  HCH3  0   0.249    3.2244  -3.5521  -3.8705
 M6A  H30  H  HCH3  0   0.259    4.7675  -3.3210  -3.0720
 M6A  H31  H  HCH3  0   0.243    3.4320  -4.0497  -2.1917
 M6A  H32  H  HCR6  0   0.242    5.6007  -2.6167  -1.3545
 M6A  H33  H  HCR6  0   0.251    6.5569  -1.2195   0.6507
 M6A  H34  H  HCH3  0   0.248    5.6816   0.1638  -1.9144
 M6A  H35  H  HCH3  0   0.235    6.6872   0.9218  -0.6776
 M6A  H36  H  HCH3  0   0.241    7.2241  -0.5407  -1.4864
 M6A  H37  H  HCH3  0   0.224    5.4810  -2.5172   3.7155
 M6A  H38  H  HCH3  0   0.228    6.0597  -3.8715   2.7442
 M6A  H39  H  HCH3  0   0.236    6.6194  -2.2354   2.4016
 M6A  H40  H  HCH3  0   0.233    2.5338  -3.3614   1.5686
 M6A  H41  H  HCH3  0   0.226    3.6523  -4.5354   2.2722
 M6A  H42  H  HCH3  0   0.227    3.0826  -3.1778   3.2411
 M6A  H43  H  HCR6  0   0.275    2.4987  -0.3441   0.2774
 M6A  H44  H  HCH1  0   0.232    5.2322   1.6895   0.8183
 M6A  H45  H  HCH3  0   0.226    6.7789   0.3341   2.2454
 M6A  H46  H  HCH3  0   0.230    6.1477   1.7691   3.0349
 M6A  H47  H  HCH3  0   0.226    5.4990   0.1857   3.4473
 M6A  H48  H  HCH2  0   0.236    2.8793   0.8402   2.5373
 M6A  H49  H  HCH2  0   0.231    3.8985   2.1331   3.0580
 M6A  H50  H  HOH1  0   0.444    4.1301   3.9996   1.3205
 M6A  H51  H  HCH3  0   0.240    2.6035   3.8065   3.2439
 M6A  H52  H  HCH3  0   0.244    1.3825   4.2900   2.0771
 M6A  H53  H  HCH3  0   0.232    1.2022   2.7799   2.9742
 M6A  H54  H  HCH1  0   0.218    1.3488   1.1403   0.8603
 M6A  H55  H  HCH2  0   0.262    3.4600   0.8289  -2.1384
 M6A  H56  H  HCH2  0   0.216    4.2894   1.6347  -0.8409
 M6A  H57  H  H     0   0.258    2.9114  -2.3500  -0.4962

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
 M6A  C25  C23  single  1.525  0.020  1.525
 M6A  C24  C23  single  1.528  0.020  1.528
 M6A  C23  O8   single  1.411  0.020  1.411
 M6A  C23  O9   single  1.421  0.020  1.421
 M6A  O8   C9   single  1.438  0.020  1.438
 M6A  O7   C6   single  1.414  0.020  1.414
 M6A  C9   C8   single  1.533  0.020  1.533
 M6A  C9   C10  single  1.530  0.020  1.530
 M6A  C30  C6   single  1.537  0.020  1.537
 M6A  O9   C11  single  1.418  0.020  1.418
 M6A  C8   C31  single  1.530  0.020  1.530
 M6A  C8   C7   single  1.542  0.020  1.542
 M6A  C6   C7   single  1.560  0.020  1.560
 M6A  C6   C5   single  1.560  0.020  1.560
 M6A  C32  C10  single  1.523  0.020  1.523
 M6A  C10  C11  single  1.523  0.020  1.523
 M6A  C11  C12  single  2.630  0.020  2.630
 M6A  O1   C1   double  1.206  0.020  1.206
 M6A  C5   C4   single  1.538  0.020  1.538
 M6A  C5   O6   single  1.401  0.020  1.401
 M6A  O10  C12  single  1.416  0.020  1.416
 M6A  O4   C14  double  1.217  0.020  1.217
 M6A  C12  C13  single  1.559  0.020  1.559
 M6A  C12  C33  single  1.540  0.020  1.540
 M6A  C13  C26  single  1.529  0.020  1.529
 M6A  C13  O2   single  1.441  0.020  1.441
 M6A  C1   O2   single  1.329  0.020  1.329
 M6A  C1   C2   single  1.518  0.020  1.518
 M6A  C4   C3   single  1.546  0.020  1.546
 M6A  C4   C29  single  1.529  0.020  1.529
 M6A  O6   C20  single  1.410  0.020  1.410
 M6A  C3   C2   single  1.544  0.020  1.544
 M6A  C3   O3   single  1.435  0.020  1.435
 M6A  C26  C27  single  1.525  0.020  1.525
 M6A  C20  C21  single  1.533  0.020  1.533
 M6A  C14  O3   single  1.333  0.020  1.333
 M6A  C14  N1   single  1.345  0.020  1.345
 M6A  C2   C28  single  1.526  0.020  1.526
 M6A  C21  C22  triple  1.563  0.020  1.563
 M6A  C19  N5   single  1.443  0.020  1.443
 M6A  O5   C18  double  1.227  0.020  1.227
 M6A  C15  N1   single  1.441  0.020  1.441
 M6A  C15  C16  single  1.525  0.020  1.525
 M6A  N5   C18  single  1.343  0.020  1.343
 M6A  C18  N4   single  1.380  0.020  1.380
 M6A  N2   C16  single  1.442  0.020  1.442
 M6A  N2   C17  single  1.353  0.020  1.353
 M6A  N4   C17  single  1.399  0.020  1.399
 M6A  C17  N3   double  1.280  0.020  1.280
 M6A  C19  H1   single  0.939  0.020  1.096
 M6A  C19  H2   single  0.939  0.020  1.096
 M6A  C19  H3   single  0.939  0.020  1.096
 M6A  N5   H4   single  0.868  0.020  1.013
 M6A  N4   H5   single  0.868  0.020  1.013
 M6A  N3   H6   single  0.872  0.020  1.018
 M6A  N2   H7   single  0.868  0.020  1.013
 M6A  C16  H8   single  0.939  0.020  1.096
 M6A  C16  H9   single  0.939  0.020  1.096
 M6A  C15  H10  single  0.939  0.020  1.096
 M6A  C15  H11  single  0.939  0.020  1.096
 M6A  N1   H12  single  0.868  0.020  1.013
 M6A  C3   H13  single  0.939  0.020  1.096
 M6A  C4   H14  single  0.939  0.020  1.096
 M6A  C29  H15  single  0.939  0.020  1.096
 M6A  C29  H16  single  0.939  0.020  1.096
 M6A  C29  H17  single  0.939  0.020  1.096
 M6A  C2   H18  single  0.939  0.020  1.096
 M6A  C28  H19  single  0.939  0.020  1.096
 M6A  C28  H20  single  0.939  0.020  1.096
 M6A  C28  H21  single  0.939  0.020  1.096
 M6A  C13  H22  single  0.939  0.020  1.096
 M6A  C26  H23  single  0.939  0.020  1.096
 M6A  C26  H24  single  0.939  0.020  1.096
 M6A  C27  H25  single  0.939  0.020  1.096
 M6A  C27  H26  single  0.939  0.020  1.096
 M6A  C27  H27  single  0.939  0.020  1.096
 M6A  O10  H28  single  0.832  0.020  0.971
 M6A  C33  H29  single  0.939  0.020  1.096
 M6A  C33  H30  single  0.939  0.020  1.096
 M6A  C33  H31  single  0.939  0.020  1.096
 M6A  C11  H32  single  0.939  0.020  1.096
 M6A  C10  H33  single  0.939  0.020  1.096
 M6A  C32  H34  single  0.939  0.020  1.096
 M6A  C32  H35  single  0.939  0.020  1.096
 M6A  C32  H36  single  0.939  0.020  1.096
 M6A  C24  H37  single  0.939  0.020  1.096
 M6A  C24  H38  single  0.939  0.020  1.096
 M6A  C24  H39  single  0.939  0.020  1.096
 M6A  C25  H40  single  0.939  0.020  1.096
 M6A  C25  H41  single  0.939  0.020  1.096
 M6A  C25  H42  single  0.939  0.020  1.096
 M6A  C9   H43  single  0.939  0.020  1.096
 M6A  C8   H44  single  0.939  0.020  1.096
 M6A  C31  H45  single  0.939  0.020  1.096
 M6A  C31  H46  single  0.939  0.020  1.096
 M6A  C31  H47  single  0.939  0.020  1.096
 M6A  C7   H48  single  0.939  0.020  1.096
 M6A  C7   H49  single  0.939  0.020  1.096
 M6A  O7   H50  single  0.832  0.020  0.971
 M6A  C30  H51  single  0.939  0.020  1.096
 M6A  C30  H52  single  0.939  0.020  1.096
 M6A  C30  H53  single  0.939  0.020  1.096
 M6A  C5   H54  single  0.939  0.020  1.096
 M6A  C20  H55  single  0.939  0.020  1.096
 M6A  C20  H56  single  0.939  0.020  1.096
 M6A  C22  H57  single  0.913  0.020  1.066

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
 M6A  H3   C19  H2   108.15  3.000
 M6A  H3   C19  H1   108.43  3.000
 M6A  H2   C19  H1   108.25  3.000
 M6A  H3   C19  N5   111.76  3.000
 M6A  H2   C19  N5   107.98  3.000
 M6A  H1   C19  N5   112.14  3.000
 M6A  H4   N5   C18  120.17  3.000
 M6A  H4   N5   C19  118.02  3.000
 M6A  C18  N5   C19  121.63  3.000
 M6A  N4   C18  O5   123.50  3.000
 M6A  N4   C18  N5   114.07  3.000
 M6A  O5   C18  N5   122.43  3.000
 M6A  H5   N4   C17  114.08  3.000
 M6A  H5   N4   C18  116.97  3.000
 M6A  C17  N4   C18  128.63  3.000
 M6A  N2   C17  N3   121.36  3.000
 M6A  N3   C17  N4   122.38  3.000
 M6A  N2   C17  N4   116.23  3.000
 M6A  H6   N3   C17  111.72  3.000
 M6A  H7   N2   C16  118.34  3.000
 M6A  H7   N2   C17  116.08  3.000
 M6A  C16  N2   C17  120.61  3.000
 M6A  H9   C16  H8   107.08  3.000
 M6A  H9   C16  C15  109.64  3.000
 M6A  H8   C16  C15  109.84  3.000
 M6A  H9   C16  N2   110.06  3.000
 M6A  H8   C16  N2   111.40  3.000
 M6A  C15  C16  N2   108.81  3.000
 M6A  H11  C15  H10  106.96  3.000
 M6A  H11  C15  N1   109.46  3.000
 M6A  H10  C15  N1   107.61  3.000
 M6A  H11  C15  C16  109.90  3.000
 M6A  H10  C15  C16  109.85  3.000
 M6A  N1   C15  C16  112.86  3.000
 M6A  H12  N1   C14  119.26  3.000
 M6A  H12  N1   C15  118.81  3.000
 M6A  C14  N1   C15  121.92  3.000
 M6A  O3   C14  O4   124.66  3.000
 M6A  O3   C14  N1   111.14  3.000
 M6A  O4   C14  N1   124.19  3.000
 M6A  C3   O3   C14  118.84  3.000
 M6A  H13  C3   C2   104.65  3.000
 M6A  H13  C3   C4   105.53  3.000
 M6A  C2   C3   C4   121.46  3.000
 M6A  H13  C3   O3   107.87  3.000
 M6A  C2   C3   O3   110.96  3.000
 M6A  C4   C3   O3   105.63  3.000
 M6A  H14  C4   C5   107.70  3.000
 M6A  H14  C4   C29  106.48  3.000
 M6A  C5   C4   C29  113.83  3.000
 M6A  H14  C4   C3   102.82  3.000
 M6A  C29  C4   C3   110.98  3.000
 M6A  C5   C4   C3   114.08  3.000
 M6A  H17  C29  H16  107.60  3.000
 M6A  H17  C29  H15  107.62  3.000
 M6A  H16  C29  H15  107.42  3.000
 M6A  H17  C29  C4   112.94  3.000
 M6A  H16  C29  C4   111.02  3.000
 M6A  H15  C29  C4   110.02  3.000
 M6A  H18  C2   C1   102.53  3.000
 M6A  H18  C2   C28  104.89  3.000
 M6A  C1   C2   C28  115.86  3.000
 M6A  H18  C2   C3   104.17  3.000
 M6A  C28  C2   C3   112.44  3.000
 M6A  C1   C2   C3   115.05  3.000
 M6A  H21  C28  H20  107.11  3.000
 M6A  H21  C28  H19  107.99  3.000
 M6A  H20  C28  H19  108.34  3.000
 M6A  H21  C28  C2   109.43  3.000
 M6A  H20  C28  C2   110.86  3.000
 M6A  H19  C28  C2   112.90  3.000
 M6A  O2   C1   O1   124.14  3.000
 M6A  O2   C1   C2   112.24  3.000
 M6A  O1   C1   C2   123.23  3.000
 M6A  C13  O2   C1   124.78  3.000
 M6A  H22  C13  C12  103.88  3.000
 M6A  H22  C13  C26  105.04  3.000
 M6A  C12  C13  C26  116.00  3.000
 M6A  H22  C13  O2   101.04  3.000
 M6A  C26  C13  O2   114.96  3.000
 M6A  C12  C13  O2   113.56  3.000
 M6A  H24  C26  H23  106.11  3.000
 M6A  H24  C26  C27  110.62  3.000
 M6A  H23  C26  C27  106.99  3.000
 M6A  H24  C26  C13  112.63  3.000
 M6A  H23  C26  C13  106.07  3.000
 M6A  C27  C26  C13  113.84  3.000
 M6A  H27  C27  H26  107.84  3.000
 M6A  H27  C27  H25  107.34  3.000
 M6A  H26  C27  H25  106.79  3.000
 M6A  H27  C27  C26  111.27  3.000
 M6A  H26  C27  C26  113.56  3.000
 M6A  H25  C27  C26  109.76  3.000
 M6A  C11  C12  C33   85.65  3.000
 M6A  C33  C12  O10  108.04  3.000
 M6A  C11  C12  O10   97.61  3.000
 M6A  C33  C12  C13  105.99  3.000
 M6A  O10  C12  C13  108.93  3.000
 M6A  C11  C12  C13  145.35  3.000
 M6A  H28  O10  C12  108.75  3.000
 M6A  H31  C33  H30  107.60  3.000
 M6A  H31  C33  H29  107.81  3.000
 M6A  H30  C33  H29  106.93  3.000
 M6A  H31  C33  C12  113.03  3.000
 M6A  H30  C33  C12  110.40  3.000
 M6A  H29  C33  C12  110.82  3.000
 M6A  H32  C11  O9   105.51  3.000
 M6A  H32  C11  C10  112.01  3.000
 M6A  O9   C11  C10  108.99  3.000
 M6A  H32  C11  C12   81.97  3.000
 M6A  C10  C11  C12  119.55  3.000
 M6A  O9   C11  C12  123.71  3.000
 M6A  H33  C10  C9   112.29  3.000
 M6A  H33  C10  C32  106.28  3.000
 M6A  C9   C10  C32  117.06  3.000
 M6A  H33  C10  C11  109.88  3.000
 M6A  C32  C10  C11  113.30  3.000
 M6A  C9   C10  C11   97.93  3.000
 M6A  H36  C32  H35  107.19  3.000
 M6A  H36  C32  H34  106.88  3.000
 M6A  H35  C32  H34  108.38  3.000
 M6A  H36  C32  C10  108.59  3.000
 M6A  H35  C32  C10  111.77  3.000
 M6A  H34  C32  C10  113.73  3.000
 M6A  C23  O9   C11  116.16  3.000
 M6A  O8   C23  C25  106.07  3.000
 M6A  O8   C23  C24  110.68  3.000
 M6A  C25  C23  C24  109.98  3.000
 M6A  O8   C23  O9   113.48  3.000
 M6A  C24  C23  O9   109.04  3.000
 M6A  C25  C23  O9   107.47  3.000
 M6A  H39  C24  H38  107.94  3.000
 M6A  H39  C24  H37  107.80  3.000
 M6A  H38  C24  H37  107.95  3.000
 M6A  H39  C24  C23  112.21  3.000
 M6A  H38  C24  C23  110.52  3.000
 M6A  H37  C24  C23  110.26  3.000
 M6A  H42  C25  H41  107.84  3.000
 M6A  H42  C25  H40  108.42  3.000
 M6A  H41  C25  H40  108.24  3.000
 M6A  H42  C25  C23  110.89  3.000
 M6A  H41  C25  C23  110.55  3.000
 M6A  H40  C25  C23  110.79  3.000
 M6A  C9   O8   C23  123.26  3.000
 M6A  H43  C9   C8   106.27  3.000
 M6A  H43  C9   O8    82.57  3.000
 M6A  C8   C9   O8   107.40  3.000
 M6A  H43  C9   C10  128.44  3.000
 M6A  C8   C9   C10  116.71  3.000
 M6A  O8   C9   C10  108.64  3.000
 M6A  H44  C8   C7   108.30  3.000
 M6A  H44  C8   C31  106.01  3.000
 M6A  C7   C8   C31  108.94  3.000
 M6A  H44  C8   C9   107.56  3.000
 M6A  C7   C8   C9   114.65  3.000
 M6A  C31  C8   C9   110.99  3.000
 M6A  H47  C31  H46  107.58  3.000
 M6A  H47  C31  H45  107.76  3.000
 M6A  H46  C31  H45  107.12  3.000
 M6A  H47  C31  C8   111.83  3.000
 M6A  H46  C31  C8   109.90  3.000
 M6A  H45  C31  C8   112.42  3.000
 M6A  H49  C7   H48  104.17  3.000
 M6A  H49  C7   C6   104.76  3.000
 M6A  H48  C7   C6   108.81  3.000
 M6A  H49  C7   C8   105.57  3.000
 M6A  H48  C7   C8   110.42  3.000
 M6A  C6   C7   C8   121.54  3.000
 M6A  C5   C6   C30  109.38  3.000
 M6A  C5   C6   O7   107.79  3.000
 M6A  C30  C6   O7   110.00  3.000
 M6A  C5   C6   C7   113.35  3.000
 M6A  C30  C6   C7   105.18  3.000
 M6A  O7   C6   C7   111.11  3.000
 M6A  H50  O7   C6   108.08  3.000
 M6A  H53  C30  H52  108.09  3.000
 M6A  H53  C30  H51  107.22  3.000
 M6A  H52  C30  H51  107.24  3.000
 M6A  H53  C30  C6   111.52  3.000
 M6A  H52  C30  C6   112.29  3.000
 M6A  H51  C30  C6   110.25  3.000
 M6A  H54  C5   O6   111.47  3.000
 M6A  H54  C5   C6   104.41  3.000
 M6A  O6   C5   C6   114.86  3.000
 M6A  H54  C5   C4   106.50  3.000
 M6A  O6   C5   C4   103.05  3.000
 M6A  C6   C5   C4   116.42  3.000
 M6A  C20  O6   C5   122.80  3.000
 M6A  H56  C20  H55  106.09  3.000
 M6A  H56  C20  C21  111.39  3.000
 M6A  H55  C20  C21  111.56  3.000
 M6A  H56  C20  O6   109.07  3.000
 M6A  H55  C20  O6   104.34  3.000
 M6A  C21  C20  O6   113.89  3.000
 M6A  C22  C21  C20  180.00  3.000
 M6A  H57  C22  C21  180.00  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
 M6A  CONST_01  O5   C18  N5   C19     0.00   0.0  0
 M6A  CONST_02  C17  N4   C18  O5      0.00   0.0  0
 M6A  CONST_03  N4   C18  N5   C19   180.00   0.0  0
 M6A  CONST_04  C17  N4   C18  N5    180.00   0.0  0
 M6A  CONST_05  N2   C17  N4   C18     0.00   0.0  0
 M6A  CONST_06  N3   C17  N4   C18   180.00   0.0  0
 M6A  CONST_07  C16  N2   C17  N4    180.00   0.0  0
 M6A  CONST_08  C16  N2   C17  N3      0.00   0.0  0
 M6A  CONST_09  H4   N5   C18  O5    180.00   0.0  0
 M6A  CONST_10  H5   N4   C18  O5    180.00   0.0  0
 M6A  CONST_12  H6   N3   C17  N4      0.00   0.0  0
 M6A  Var_01    O8   C23  O9   C11    10.87  30.0  1
 M6A  Var_02    H40  C25  C23  O9    -61.31  30.0  3
 M6A  Var_03    H37  C24  C23  O9   -176.80  30.0  3
 M6A  Var_04    C21  C20  O6   C5     47.49  30.0  3
 M6A  Var_05    H25  C27  C26  C13   171.28  30.0  3
 M6A  Var_06    C15  C16  N2   C17   178.61  30.0  3
 M6A  Var_07    N1   C15  C16  N2    176.67  30.0  1
 M6A  Var_08    C14  N1   C15  C16   -79.80  30.0  3
 M6A  Var_09    O4   C14  N1   C15     0.24  30.0  1
 M6A  Var_10    H1   C19  N5   C18    60.99  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
 M6A  chir_01  C3   C4   C2   O3   negativ
 M6A  chir_02  C4   C5   C3   C29  positiv
 M6A  chir_03  C2   C1   C3   C28  negativ
 M6A  chir_04  C13  O2   C26  C12  positiv
 M6A  chir_05  C12  C33  C13  C11  negativ
 M6A  chir_06  C11  O9   C12  C10  negativ
 M6A  chir_07  C10  C11  C32  C9   negativ
 M6A  chir_08  C9   O8   C10  C8   positiv
 M6A  chir_09  C8   C9   C31  C7   positiv
 M6A  chir_10  C6   C5   C7   C30  positiv
 M6A  chir_11  C5   O6   C6   C4   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
 M6A  plan-1  C19  0.020
 M6A  plan-1  N5   0.020
 M6A  plan-1  C18  0.020
 M6A  plan-1  O5   0.020
 M6A  plan-1  N4   0.020
 M6A  plan-1  C17  0.020
 M6A  plan-1  N3   0.020
 M6A  plan-1  N2   0.020
 M6A  plan-1  C16  0.020
 M6A  plan-1  H4   0.020
 M6A  plan-1  H5   0.020
 M6A  plan-1  H6   0.020
 M6A  plan-1  H7   0.020
 M6A  plan-2  C2   0.020
 M6A  plan-2  C1   0.020
 M6A  plan-2  O1   0.020
 M6A  plan-2  O2   0.020
 M6A  plan-3  N1   0.020
 M6A  plan-3  C14  0.020
 M6A  plan-3  O4   0.020
 M6A  plan-3  O3   0.020

