# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 10:24:17 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: (2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N(Cc1cn(CCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nn1)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=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
 67M  67M  '(2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)'  ligand  102  56  .  2021-08-05  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_67M
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
 67M  O55  O  O      0  -0.493    3.7996  -3.2121  -1.4499
 67M  C54  C  C      0   0.528    4.0131  -3.2913  -0.2507
 67M  C56  C  CH3    0  -0.784    3.2866  -4.2812   0.6238
 67M  N53  N  NH1    0  -0.636    4.9266  -2.5302   0.3899
 67M  C35  C  CH1    0  -0.161    5.7039  -1.5066  -0.2469
 67M  C36  C  CH1    0   0.003    7.1901  -1.6762   0.0671
 67M  O49  O  O2     0  -0.463    7.6639  -2.8926  -0.4907
 67M  C50  C  C      0   0.563    7.8457  -3.9629   0.2937
 67M  O52  O  O      0  -0.438    7.6277  -3.9692   1.4762
 67M  C51  C  CH3    0  -0.773    8.3630  -5.1204  -0.5031
 67M  C37  C  CH1    0   0.009    7.9997  -0.5423  -0.5463
 67M  O45  O  O2     0  -0.474    9.3402  -0.6548  -0.0881
 67M  C46  C  C      0   0.562   10.3045  -1.0708  -0.9236
 67M  C48  C  CH3    0  -0.774   11.6104  -1.1980  -0.2019
 67M  O47  O  O      0  -0.431   10.1228  -1.3119  -2.0863
 67M  C38  C  CH1    0  -0.030    7.4294   0.7993  -0.0745
 67M  C40  C  CH2    0  -0.177    8.1360   1.9646  -0.7300
 67M  O41  O  O2     0  -0.451    7.5816   3.1507  -0.1694
 67M  C42  C  C      0   0.569    8.0438   4.3193  -0.6077
 67M  C44  C  CH3    0  -0.770    7.3578   5.4667   0.0694
 67M  O43  O  O      0  -0.452    8.9043   4.4133  -1.4462
 67M  O39  O  O2     0  -0.491    6.0721   0.8568  -0.4391
 67M  C34  C  CH1    0   0.343    5.2720  -0.1072   0.2022
 67M  O33  O  O2     0  -0.483    3.9682   0.0873  -0.1668
 67M  C32  C  CH2    0  -0.148    3.3157   1.1785   0.4603
 67M  C31  C  CH2    0  -0.478    1.8335   1.0657   0.1655
 67M  C30  C  CH2    0  -0.296    1.0713   2.2201   0.8012
 67M  N28  N  NR5    0  -0.252   -0.3531   2.1191   0.5567
 67M  N27  N  N      0  -0.111   -0.8862   2.6085  -0.5454
 67M  N26  N  N      0  -0.306   -2.1438   2.3162  -0.5431
 67M  C29  C  CR15   0  -0.078   -1.2803   1.4866   1.2957
 67M  C25  C  CR5    0   0.166   -2.4400   1.6222   0.5734
 67M  C24  C  CH2    0  -0.375   -3.8001   1.1083   0.9300
 67M  N16  N  N      0  -0.549   -4.8547   1.6151   0.0699
 67M  C17  C  CH1    0  -0.249   -5.9544   2.4090   0.6235
 67M  C21  C  CH1    0  -0.200   -5.5510   3.8603   0.9411
 67M  C23  C  CH3    0  -0.686   -4.5858   4.0131   2.1140
 67M  C22  C  CH3    0  -0.661   -5.0071   4.5686  -0.2945
 67M  C18  C  C      0   0.442   -6.7013   1.6989   1.7875
 67M  O20  O  O      0  -0.569   -6.3920   0.5250   2.0482
 67M  O19  O  OC    -1  -0.605   -7.5876   2.3836   2.3349
 67M  S13  S  S      0   1.370   -5.1170   0.8379  -1.3474
 67M  O14  O  OS     0  -0.656   -5.5784   1.8029  -2.3352
 67M  O15  O  OS     0  -0.660   -3.9278   0.0453  -1.6297
 67M  C10  C  CR6    0  -0.167   -6.4556  -0.2946  -1.0773
 67M  C09  C  CR16   0  -0.232   -7.7471   0.0459  -1.4491
 67M  C08  C  CR16   0  -0.302   -8.7832  -0.8399  -1.2014
 67M  C11  C  CR16   0  -0.203   -6.1948  -1.5150  -0.4692
 67M  C12  C  CR16   0  -0.305   -7.2350  -2.3931  -0.2316
 67M  C07  C  CR6    0   0.099   -8.5465  -2.0708  -0.5900
 67M  C01  C  CR6    0   0.089   -9.6529  -3.0136  -0.3344
 67M  C06  C  CR16   0  -0.308  -10.9166  -2.5478   0.0333
 67M  C05  C  CR16   0  -0.240  -11.9556  -3.4340   0.2757
 67M  C04  C  CR16   0  -0.263  -11.7510  -4.8020   0.1527
 67M  C03  C  CR16   0  -0.240  -10.4987  -5.2769  -0.2147
 67M  C02  C  CR16   0  -0.309   -9.4593  -4.3908  -0.4556
 67M  H1   H  HCH3   0   0.271    3.5621  -5.2931   0.3253
 67M  H2   H  HCH3   0   0.251    3.4995  -4.1681   1.6850
 67M  H3   H  HCH3   0   0.268    2.2128  -4.1795   0.4713
 67M  H4   H  HNH1   0   0.404    5.0282  -2.6464   1.3862
 67M  H5   H  HCH1   0   0.289    5.5503  -1.5820  -1.3263
 67M  H6   H  HCH1   0   0.273    7.3399  -1.6721   1.1522
 67M  H7   H  HCH3   0   0.275    9.3397  -4.8810  -0.9254
 67M  H8   H  HCH3   0   0.266    8.4551  -6.0022   0.1241
 67M  H9   H  HCH3   0   0.275    7.6986  -5.3411  -1.3387
 67M  H10  H  HCH1   0   0.279    7.9512  -0.5949  -1.6383
 67M  H11  H  HCH3   0   0.273   11.8112  -0.3192   0.4096
 67M  H12  H  HCH3   0   0.278   11.5772  -2.0581   0.4692
 67M  H13  H  HCH3   0   0.267   12.4212  -1.3420  -0.9102
 67M  H14  H  HCH1   0   0.255    7.5431   0.8736   1.0184
 67M  H15  H  HCH2   0   0.254    9.2082   1.9155  -0.5315
 67M  H16  H  HCH2   0   0.250    7.9861   1.9405  -1.8130
 67M  H17  H  HCH3   0   0.275    7.5021   5.4132   1.1488
 67M  H18  H  HCH3   0   0.263    7.7483   6.4120  -0.2955
 67M  H19  H  HCH3   0   0.275    6.2837   5.4290  -0.1148
 67M  H20  H  HCH1   0   0.197    5.3964  -0.0123   1.2978
 67M  H21  H  HCH2   0   0.217    3.4909   1.1503   1.5434
 67M  H22  H  HCH2   0   0.222    3.7062   2.1326   0.0897
 67M  H23  H  HCH2   0   0.252    1.6685   1.0739  -0.9144
 67M  H24  H  HCH2   0   0.250    1.4541   0.1169   0.5525
 67M  H25  H  HCH2   0   0.273    1.2185   2.2412   1.8806
 67M  H26  H  HCH2   0   0.279    1.4052   3.1780   0.4036
 67M  H27  H  HCR5   0   0.304   -1.0556   1.0169   2.2385
 67M  H28  H  HCH2   0   0.272   -3.7849   0.0168   0.9518
 67M  H29  H  HCH2   0   0.279   -4.0380   1.4013   1.9489
 67M  H30  H  HCH1   0   0.262   -6.6995   2.5047  -0.1732
 67M  H31  H  HCH1   0   0.224   -6.4869   4.3461   1.2260
 67M  H32  H  HCH3   0   0.232   -4.5037   5.0646   2.3946
 67M  H33  H  HCH3   0   0.227   -4.9198   3.4686   2.9988
 67M  H34  H  HCH3   0   0.222   -3.5799   3.6724   1.8645
 67M  H35  H  HCH3   0   0.217   -5.7210   4.5454  -1.1193
 67M  H36  H  HCH3   0   0.215   -4.7915   5.6156  -0.0728
 67M  H37  H  HCH3   0   0.235   -4.0857   4.0997  -0.6389
 67M  H39  H  HCR6   0   0.277   -7.9561   0.9841  -1.9447
 67M  H40  H  HCR6   0   0.264   -9.7838  -0.5731  -1.5155
 67M  H41  H  HCR6   0   0.272   -5.1905  -1.7906  -0.1791
 67M  H42  H  HCR6   0   0.263   -7.0220  -3.3355   0.2562
 67M  H43  H  HCR6   0   0.258  -11.0881  -1.4852   0.1526
 67M  H44  H  HCR6   0   0.260  -12.9254  -3.0540   0.5691
 67M  H45  H  HCR6   0   0.259  -12.5615  -5.4936   0.3421
 67M  H46  H  HCR6   0   0.260  -10.3303  -6.3406  -0.3206
 67M  H47  H  HCR6   0   0.257   -8.4949  -4.7757  -0.7627

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
 67M  O20  C18  deloc     1.242  0.020  1.242
 67M  C23  C21  single    1.527  0.020  1.527
 67M  O19  C18  deloc     1.247  0.020  1.247
 67M  C18  C17  single    1.555  0.020  1.555
 67M  C21  C17  single    1.539  0.020  1.539
 67M  C21  C22  single    1.524  0.020  1.524
 67M  N26  N27  aromatic  1.291  0.020  1.291
 67M  N26  C25  aromatic  1.348  0.020  1.348
 67M  C17  N16  single    1.465  0.020  1.465
 67M  N27  N28  aromatic  1.318  0.020  1.318
 67M  C24  C25  single    1.497  0.020  1.497
 67M  C24  N16  single    1.452  0.020  1.452
 67M  C25  C29  aromatic  1.373  0.020  1.373
 67M  N16  S13  single    1.637  0.020  1.637
 67M  C05  C06  aromatic  1.387  0.020  1.387
 67M  C05  C04  aromatic  1.389  0.020  1.389
 67M  C06  C01  aromatic  1.396  0.020  1.396
 67M  N28  C29  aromatic  1.344  0.020  1.344
 67M  N28  C30  single    1.449  0.020  1.449
 67M  C01  C07  single    1.476  0.020  1.476
 67M  C01  C02  aromatic  1.396  0.020  1.396
 67M  C04  C03  aromatic  1.389  0.020  1.389
 67M  C07  C08  aromatic  1.395  0.020  1.395
 67M  C07  C12  aromatic  1.397  0.020  1.397
 67M  C08  C09  aromatic  1.385  0.020  1.385
 67M  C12  C11  aromatic  1.382  0.020  1.382
 67M  C09  C10  aromatic  1.386  0.020  1.386
 67M  C11  C10  aromatic  1.388  0.020  1.388
 67M  C10  S13  single    1.774  0.020  1.774
 67M  S13  O14  double    1.456  0.020  1.456
 67M  S13  O15  double    1.457  0.020  1.457
 67M  C56  C54  single    1.507  0.020  1.507
 67M  C30  C31  single    1.522  0.020  1.522
 67M  C02  C03  aromatic  1.387  0.020  1.387
 67M  C31  C32  single    1.515  0.020  1.515
 67M  C54  O55  double    1.221  0.020  1.221
 67M  C54  N53  single    1.351  0.020  1.351
 67M  O52  C50  double    1.202  0.020  1.202
 67M  N53  C35  single    1.434  0.020  1.434
 67M  C32  O33  single    1.418  0.020  1.418
 67M  O33  C34  single    1.369  0.020  1.369
 67M  C50  C51  single    1.497  0.020  1.497
 67M  C50  O49  single    1.339  0.020  1.339
 67M  C35  C34  single    1.532  0.020  1.532
 67M  C35  C36  single    1.528  0.020  1.528
 67M  C34  O39  single    1.407  0.020  1.407
 67M  O49  C36  single    1.420  0.020  1.420
 67M  C36  C37  single    1.522  0.020  1.522
 67M  O39  C38  single    1.407  0.020  1.407
 67M  C37  C38  single    1.532  0.020  1.532
 67M  C37  O45  single    1.421  0.020  1.421
 67M  C38  C40  single    1.512  0.020  1.512
 67M  O45  C46  single    1.342  0.020  1.342
 67M  C46  C48  single    1.497  0.020  1.497
 67M  C46  O47  double    1.201  0.020  1.201
 67M  C40  O41  single    1.424  0.020  1.424
 67M  O41  C42  single    1.331  0.020  1.331
 67M  O43  C42  double    1.205  0.020  1.205
 67M  C42  C44  single    1.499  0.020  1.499
 67M  C56  H1   single    0.970  0.020  1.090
 67M  C56  H2   single    0.970  0.020  1.090
 67M  C56  H3   single    0.970  0.020  1.090
 67M  N53  H4   single    0.860  0.020  1.020
 67M  C35  H5   single    0.970  0.020  1.090
 67M  C36  H6   single    0.970  0.020  1.090
 67M  C51  H7   single    0.970  0.020  1.090
 67M  C51  H8   single    0.970  0.020  1.090
 67M  C51  H9   single    0.970  0.020  1.090
 67M  C37  H10  single    0.970  0.020  1.090
 67M  C48  H11  single    0.970  0.020  1.090
 67M  C48  H12  single    0.970  0.020  1.090
 67M  C48  H13  single    0.970  0.020  1.090
 67M  C38  H14  single    0.970  0.020  1.090
 67M  C40  H15  single    0.970  0.020  1.090
 67M  C40  H16  single    0.970  0.020  1.090
 67M  C44  H17  single    0.970  0.020  1.090
 67M  C44  H18  single    0.970  0.020  1.090
 67M  C44  H19  single    0.970  0.020  1.090
 67M  C34  H20  single    0.970  0.020  1.090
 67M  C32  H21  single    0.970  0.020  1.090
 67M  C32  H22  single    0.970  0.020  1.090
 67M  C31  H23  single    0.970  0.020  1.090
 67M  C31  H24  single    0.970  0.020  1.090
 67M  C30  H25  single    0.970  0.020  1.090
 67M  C30  H26  single    0.970  0.020  1.090
 67M  C29  H27  single    0.930  0.020  1.080
 67M  C24  H28  single    0.970  0.020  1.090
 67M  C24  H29  single    0.970  0.020  1.090
 67M  C17  H30  single    0.970  0.020  1.090
 67M  C21  H31  single    0.970  0.020  1.090
 67M  C23  H32  single    0.970  0.020  1.090
 67M  C23  H33  single    0.970  0.020  1.090
 67M  C23  H34  single    0.970  0.020  1.090
 67M  C22  H35  single    0.970  0.020  1.090
 67M  C22  H36  single    0.970  0.020  1.090
 67M  C22  H37  single    0.970  0.020  1.090
 67M  C09  H39  single    0.930  0.020  1.080
 67M  C08  H40  single    0.930  0.020  1.080
 67M  C11  H41  single    0.930  0.020  1.080
 67M  C12  H42  single    0.930  0.020  1.080
 67M  C06  H43  single    0.930  0.020  1.080
 67M  C05  H44  single    0.930  0.020  1.080
 67M  C04  H45  single    0.930  0.020  1.080
 67M  C03  H46  single    0.930  0.020  1.080
 67M  C02  H47  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
 67M  N53  C54  C56  114.89  3.000
 67M  N53  C54  O55  123.21  3.000
 67M  C56  C54  O55  121.88  3.000
 67M  H3   C56  H2   108.64  3.000
 67M  H3   C56  H1   107.30  3.000
 67M  H2   C56  H1   108.29  3.000
 67M  H3   C56  C54  109.43  3.000
 67M  H2   C56  C54  113.78  3.000
 67M  H1   C56  C54  109.20  3.000
 67M  H4   N53  C35  117.80  3.000
 67M  H4   N53  C54  118.16  3.000
 67M  C35  N53  C54  123.92  3.000
 67M  H5   C35  C34  108.24  3.000
 67M  H5   C35  C36  109.38  3.000
 67M  C34  C35  C36  108.38  3.000
 67M  H5   C35  N53  108.25  3.000
 67M  C36  C35  N53  110.89  3.000
 67M  C34  C35  N53  111.65  3.000
 67M  H6   C36  C37  108.89  3.000
 67M  H6   C36  O49  110.29  3.000
 67M  C37  C36  O49  107.61  3.000
 67M  H6   C36  C35  109.63  3.000
 67M  C37  C36  C35  110.59  3.000
 67M  O49  C36  C35  109.81  3.000
 67M  C50  O49  C36  119.99  3.000
 67M  C51  C50  O52  125.58  3.000
 67M  C51  C50  O49  110.67  3.000
 67M  O52  C50  O49  123.75  3.000
 67M  H9   C51  H8   109.27  3.000
 67M  H9   C51  H7   107.06  3.000
 67M  H8   C51  H7   109.01  3.000
 67M  H9   C51  C50  110.72  3.000
 67M  H8   C51  C50  110.47  3.000
 67M  H7   C51  C50  110.22  3.000
 67M  H10  C37  C38  109.44  3.000
 67M  H10  C37  O45  111.08  3.000
 67M  C38  C37  O45  108.73  3.000
 67M  H10  C37  C36  110.04  3.000
 67M  O45  C37  C36  108.23  3.000
 67M  C38  C37  C36  109.28  3.000
 67M  C46  O45  C37  120.11  3.000
 67M  O47  C46  C48  125.54  3.000
 67M  O47  C46  O45  123.79  3.000
 67M  C48  C46  O45  110.67  3.000
 67M  H13  C48  H12  108.61  3.000
 67M  H13  C48  H11  109.60  3.000
 67M  H12  C48  H11  107.23  3.000
 67M  H13  C48  C46  110.36  3.000
 67M  H12  C48  C46  109.68  3.000
 67M  H11  C48  C46  111.27  3.000
 67M  H14  C38  O39  110.74  3.000
 67M  H14  C38  C40  109.26  3.000
 67M  O39  C38  C40  107.88  3.000
 67M  H14  C38  C37  109.04  3.000
 67M  C40  C38  C37  111.55  3.000
 67M  O39  C38  C37  108.37  3.000
 67M  H16  C40  H15  108.29  3.000
 67M  H16  C40  O41  110.78  3.000
 67M  H15  C40  O41  110.38  3.000
 67M  H16  C40  C38  110.38  3.000
 67M  H15  C40  C38  110.21  3.000
 67M  O41  C40  C38  106.81  3.000
 67M  C42  O41  C40  117.80  3.000
 67M  O43  C42  C44  125.56  3.000
 67M  C44  C42  O41  111.38  3.000
 67M  O43  C42  O41  123.07  3.000
 67M  H19  C44  H18  109.12  3.000
 67M  H19  C44  H17  107.21  3.000
 67M  H18  C44  H17  109.13  3.000
 67M  H19  C44  C42  110.37  3.000
 67M  H18  C44  C42  110.49  3.000
 67M  H17  C44  C42  110.44  3.000
 67M  C34  O39  C38  113.74  3.000
 67M  H20  C34  O33  111.21  3.000
 67M  H20  C34  O39  109.17  3.000
 67M  O33  C34  O39  108.74  3.000
 67M  H20  C34  C35  109.69  3.000
 67M  O39  C34  C35  109.38  3.000
 67M  O33  C34  C35  108.62  3.000
 67M  C32  O33  C34  115.37  3.000
 67M  H22  C32  H21  107.42  3.000
 67M  H22  C32  C31  110.35  3.000
 67M  H21  C32  C31  110.25  3.000
 67M  H22  C32  O33  110.89  3.000
 67M  H21  C32  O33  110.07  3.000
 67M  C31  C32  O33  107.87  3.000
 67M  H24  C31  H23  107.71  3.000
 67M  H24  C31  C30  109.68  3.000
 67M  H23  C31  C30  109.35  3.000
 67M  H24  C31  C32  109.60  3.000
 67M  H23  C31  C32  109.84  3.000
 67M  C30  C31  C32  110.61  3.000
 67M  H26  C30  H25  107.64  3.000
 67M  H26  C30  N28  107.52  3.000
 67M  H25  C30  N28  107.54  3.000
 67M  H26  C30  C31  111.16  3.000
 67M  H25  C30  C31  111.14  3.000
 67M  N28  C30  C31  111.65  3.000
 67M  C29  N28  N27  110.82  3.000
 67M  C29  N28  C30  128.20  3.000
 67M  N27  N28  C30  120.84  3.000
 67M  N26  N27  N28  107.96  3.000
 67M  C25  N26  N27  109.40  3.000
 67M  H27  C29  C25  132.83  3.000
 67M  H27  C29  N28  122.87  3.000
 67M  C25  C29  N28  104.30  3.000
 67M  C24  C25  C29  127.46  3.000
 67M  C29  C25  N26  107.52  3.000
 67M  C24  C25  N26  125.02  3.000
 67M  H29  C24  H28  104.71  3.000
 67M  H29  C24  N16  107.60  3.000
 67M  H28  C24  N16  111.77  3.000
 67M  H29  C24  C25  109.25  3.000
 67M  H28  C24  C25  109.59  3.000
 67M  N16  C24  C25  113.51  3.000
 67M  S13  N16  C17  117.65  3.000
 67M  S13  N16  C24  117.60  3.000
 67M  C17  N16  C24  120.69  3.000
 67M  H30  C17  C18  104.94  3.000
 67M  H30  C17  C21  104.24  3.000
 67M  C18  C17  C21  113.70  3.000
 67M  H30  C17  N16  106.45  3.000
 67M  C21  C17  N16  113.09  3.000
 67M  C18  C17  N16  113.33  3.000
 67M  H31  C21  C22  108.09  3.000
 67M  H31  C21  C23  107.27  3.000
 67M  C22  C21  C23  110.53  3.000
 67M  H31  C21  C17  104.39  3.000
 67M  C22  C21  C17  111.36  3.000
 67M  C23  C21  C17  114.74  3.000
 67M  H34  C23  H33  108.17  3.000
 67M  H34  C23  H32  106.88  3.000
 67M  H33  C23  H32  107.17  3.000
 67M  H34  C23  C21  112.09  3.000
 67M  H33  C23  C21  112.31  3.000
 67M  H32  C23  C21  109.97  3.000
 67M  H37  C22  H36  108.05  3.000
 67M  H37  C22  H35  107.77  3.000
 67M  H36  C22  H35  107.64  3.000
 67M  H37  C22  C21  110.97  3.000
 67M  H36  C22  C21  110.58  3.000
 67M  H35  C22  C21  111.68  3.000
 67M  O19  C18  O20  127.17  3.000
 67M  O19  C18  C17  114.80  3.000
 67M  O20  C18  C17  117.99  3.000
 67M  C10  S13  O15  107.35  3.000
 67M  O15  S13  O14  119.20  3.000
 67M  C10  S13  O14  106.69  3.000
 67M  O15  S13  N16  107.17  3.000
 67M  O14  S13  N16  108.87  3.000
 67M  C10  S13  N16  106.98  3.000
 67M  C11  C10  C09  120.55  3.000
 67M  C11  C10  S13  119.09  3.000
 67M  C09  C10  S13  120.35  3.000
 67M  H39  C09  C08  119.47  3.000
 67M  H39  C09  C10  121.06  3.000
 67M  C08  C09  C10  119.45  3.000
 67M  H40  C08  C07  120.12  3.000
 67M  H40  C08  C09  118.82  3.000
 67M  C07  C08  C09  121.05  3.000
 67M  H41  C11  C12  119.42  3.000
 67M  H41  C11  C10  121.07  3.000
 67M  C12  C11  C10  119.51  3.000
 67M  H42  C12  C07  120.07  3.000
 67M  H42  C12  C11  118.86  3.000
 67M  C07  C12  C11  121.06  3.000
 67M  C01  C07  C12  120.79  3.000
 67M  C12  C07  C08  118.38  3.000
 67M  C01  C07  C08  120.83  3.000
 67M  C02  C01  C06  118.52  3.000
 67M  C02  C01  C07  120.74  3.000
 67M  C06  C01  C07  120.74  3.000
 67M  H43  C06  C05  119.28  3.000
 67M  H43  C06  C01  119.98  3.000
 67M  C05  C06  C01  120.73  3.000
 67M  H44  C05  C04  120.13  3.000
 67M  H44  C05  C06  119.63  3.000
 67M  C04  C05  C06  120.24  3.000
 67M  H45  C04  C03  120.21  3.000
 67M  H45  C04  C05  120.25  3.000
 67M  C03  C04  C05  119.55  3.000
 67M  H46  C03  C02  119.63  3.000
 67M  H46  C03  C04  120.15  3.000
 67M  C02  C03  C04  120.22  3.000
 67M  H47  C02  C03  119.32  3.000
 67M  H47  C02  C01  119.92  3.000
 67M  C03  C02  C01  120.75  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
 67M  CONST_01  C25  N26  N27  N28     0.00   0.0  0
 67M  CONST_02  N26  C25  C29  N28     0.00   0.0  0
 67M  CONST_03  C29  C25  N26  N27     0.00   0.0  0
 67M  CONST_04  C25  C29  N28  N27     0.00   0.0  0
 67M  CONST_05  C29  N28  N27  N26     0.00   0.0  0
 67M  CONST_06  C07  C08  C09  C10     0.00   0.0  0
 67M  CONST_07  C07  C12  C11  C10     0.00   0.0  0
 67M  CONST_08  C01  C07  C08  C09   180.00   0.0  0
 67M  CONST_09  C12  C07  C08  C09     0.00   0.0  0
 67M  CONST_10  C12  C11  C10  C09     0.00   0.0  0
 67M  CONST_13  C11  C12  C07  C08     0.00   0.0  0
 67M  CONST_14  C11  C10  C09  C08     0.00   0.0  0
 67M  CONST_15  C01  C07  C12  C11   180.00   0.0  0
 67M  CONST_18  C05  C06  C01  C07   180.00   0.0  0
 67M  CONST_19  C03  C02  C01  C07   180.00   0.0  0
 67M  CONST_20  C04  C05  C06  C01     0.00   0.0  0
 67M  CONST_21  C04  C03  C02  C01     0.00   0.0  0
 67M  CONST_22  C03  C04  C05  C06     0.00   0.0  0
 67M  CONST_23  C03  C02  C01  C06     0.00   0.0  0
 67M  CONST_24  C02  C01  C06  C05     0.00   0.0  0
 67M  CONST_25  C02  C03  C04  C05     0.00   0.0  0
 67M  CONST_26  N26  N27  N28  C30   180.00   0.0  0
 67M  CONST_27  C25  C29  N28  C30   180.00   0.0  0
 67M  CONST_28  C24  C25  C29  N28   180.00   0.0  0
 67M  CONST_29  C24  C25  N26  N27   180.00   0.0  0
 67M  CONST_30  C08  C09  C10  S13   180.00   0.0  0
 67M  CONST_31  C12  C11  C10  S13   180.00   0.0  0
 67M  CONST_32  H27  C29  N28  N27   180.00   0.0  0
 67M  CONST_33  H40  C08  C09  C10   180.00   0.0  0
 67M  CONST_34  H42  C12  C11  C10   180.00   0.0  0
 67M  CONST_35  H41  C11  C10  C09   180.00   0.0  0
 67M  CONST_36  H39  C09  C10  C11   180.00   0.0  0
 67M  CONST_37  H43  C06  C01  C07     0.00   0.0  0
 67M  CONST_38  H47  C02  C01  C07     0.00   0.0  0
 67M  CONST_39  H44  C05  C06  C01   180.00   0.0  0
 67M  CONST_40  H46  C03  C02  C01   180.00   0.0  0
 67M  CONST_41  H45  C04  C05  C06   180.00   0.0  0
 67M  CONST_42  C35  N53  C54  O55     0.00   0.0  0
 67M  CONST_43  C35  N53  C54  C56   180.00   0.0  0
 67M  CONST_44  H4   N53  C54  O55   180.00   0.0  0
 67M  Var_01    N27  N28  C30  C31   -86.10  30.0  1
 67M  Var_02    N16  C24  C25  N26    -9.93  30.0  2
 67M  Var_03    C09  C10  S13  N16    98.16  30.0  2
 67M  Var_04    O52  C50  O49  C36     0.11  30.0  1
 67M  Var_05    C48  C46  O45  C37  -176.25  30.0  3
 67M  Var_06    C31  C32  O33  C34  -168.25  30.0  1
 67M  Var_07    N28  C30  C31  C32  -178.80  30.0  1
 67M  Var_08    C17  N16  C24  C25  -119.00  30.0  3
 67M  Var_09    C10  S13  N16  C24    96.76  30.0  3
 67M  Var_10    O43  C42  O41  C40    -0.22  30.0  3
 67M  Var_11    C30  C31  C32  O33  -179.43  30.0  1
 67M  Var_12    H1   C56  C54  O55    65.05  30.0  3
 67M  Var_13    H7   C51  C50  O49    62.70  30.0  3
 67M  Var_14    H11  C48  C46  O45   -46.95  30.0  3
 67M  Var_15    H17  C44  C42  O41    58.93  30.0  3
 67M  Var_16    H15  C40  O41  C42    60.83  30.0  2
 67M  Var_17    H32  C23  C21  C17  -169.07  30.0  3
 67M  Var_18    H35  C22  C21  C17    56.15  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
 67M  chir_01  C35  N53  C34  C36  negativ
 67M  chir_02  C36  O49  C37  C35  negativ
 67M  chir_03  C37  O45  C38  C36  positiv
 67M  chir_04  C38  O39  C37  C40  negativ
 67M  chir_05  C34  O33  O39  C35  positiv
 67M  chir_06  C17  C18  C21  N16  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
 67M  plan-1  C30  0.020
 67M  plan-1  N28  0.020
 67M  plan-1  N27  0.020
 67M  plan-1  N26  0.020
 67M  plan-1  C29  0.020
 67M  plan-1  C25  0.020
 67M  plan-1  C24  0.020
 67M  plan-1  H27  0.020
 67M  plan-2  O45  0.020
 67M  plan-2  C46  0.020
 67M  plan-2  C48  0.020
 67M  plan-2  O47  0.020
 67M  plan-3  O41  0.020
 67M  plan-3  C42  0.020
 67M  plan-3  C44  0.020
 67M  plan-3  O43  0.020
 67M  plan-4  S13  0.020
 67M  plan-4  C10  0.020
 67M  plan-4  C09  0.020
 67M  plan-4  C08  0.020
 67M  plan-4  C11  0.020
 67M  plan-4  C12  0.020
 67M  plan-4  C07  0.020
 67M  plan-4  C01  0.020
 67M  plan-4  H39  0.020
 67M  plan-4  H40  0.020
 67M  plan-4  H41  0.020
 67M  plan-4  H42  0.020
 67M  plan-5  C07  0.020
 67M  plan-5  C01  0.020
 67M  plan-5  C06  0.020
 67M  plan-5  C05  0.020
 67M  plan-5  C04  0.020
 67M  plan-5  C03  0.020
 67M  plan-5  C02  0.020
 67M  plan-5  H43  0.020
 67M  plan-5  H44  0.020
 67M  plan-5  H45  0.020
 67M  plan-5  H46  0.020
 67M  plan-5  H47  0.020
 67M  plan-6  O55  0.020
 67M  plan-6  C54  0.020
 67M  plan-6  C56  0.020
 67M  plan-6  N53  0.020
 67M  plan-6  C35  0.020
 67M  plan-6  H4   0.020
 67M  plan-7  C17  0.020
 67M  plan-7  C18  0.020
 67M  plan-7  O20  0.020
 67M  plan-7  O19  0.020
 67M  plan-8  O49  0.020
 67M  plan-8  C50  0.020
 67M  plan-8  O52  0.020
 67M  plan-8  C51  0.020

