# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 10:13:58 2020
#   Inital geometry file: a 286 line input string
#   Ligand name: N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]amino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)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
 57M  57M  N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]amino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine  ligand  123  64  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_57M
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
 57M  C10  C  CH2    0  -0.487    0.4508   0.5443   0.4592
 57M  N12  N  NH1    0  -0.606    2.8705   0.1798   0.5303
 57M  C13  C  CH1    0  -0.198    3.9922  -0.5180   1.1290
 57M  C21  C  CH1    0  -0.062    7.6458   1.7746  -0.9849
 57M  C22  C  CH1    0  -0.021    8.7333   2.6051  -0.3235
 57M  C01  C  CH3    0  -0.657   -1.9944   4.0803  -1.0779
 57M  C03  C  CH3    0  -0.648   -2.2359   5.5628   0.9260
 57M  C04  C  CH2    0  -0.450   -3.7470   3.5957   0.6935
 57M  C05  C  CH1    0  -0.174   -4.0102   2.1420   0.2836
 57M  C06  C  C      0   0.565   -3.0784   1.2025   1.0520
 57M  O07  O  O      0  -0.500   -3.3215   0.8814   2.2108
 57M  N08  N  NH1    0  -0.627   -1.9793   0.8291   0.3964
 57M  C09  C  CH2    0  -0.256   -0.8956   0.0645   0.9780
 57M  C11  C  CH2    0  -0.258    1.5980  -0.2217   1.0979
 57M  C14  C  CH1    0  -0.023    5.2216  -0.5308   0.2248
 57M  O15  O  O2     0  -0.508    5.6644   0.7933  -0.0116
 57M  C16  C  CH1    0   0.308    7.0022   1.0846   0.2214
 57M  O17  O  O2     0  -0.488    7.1139   2.0034   1.2757
 57M  C18  C  CH1    0  -0.007    8.0133   3.0591   0.9430
 57M  C19  C  CH2    0  -0.288    7.2821   4.3819   0.7650
 57M  N20  N  NH2    0  -0.791    6.6386   4.7914   2.0006
 57M  O23  O  OH1    0  -0.676    9.8339   1.8030   0.0335
 57M  O24  O  OH1    0  -0.688    8.1803   0.9036  -1.9406
 57M  C25  C  CH1    0   0.051    5.0082  -1.2251  -1.1167
 57M  O26  O  O2     0  -0.525    6.2569  -1.2428  -1.8026
 57M  C27  C  CH1    0   0.201    6.4311  -2.4138  -2.5483
 57M  N28  N  NR6    0  -0.569    7.7933  -2.8907  -2.3605
 57M  C29  C  CR6    0   0.747    8.2061  -3.3015  -1.1072
 57M  N30  N  NR16   0  -0.734    9.5284  -3.6438  -1.0230
 57M  C31  C  CR6    0   0.569   10.4823  -3.6327  -2.0310
 57M  O32  O  O      0  -0.459   11.6277  -3.9700  -1.8019
 57M  O33  O  O      0  -0.464    7.4594  -3.3575  -0.1547
 57M  C34  C  CR16   0   0.096    8.6749  -2.8386  -3.4059
 57M  C35  C  CR16   0  -0.509    9.9652  -3.1903  -3.3030
 57M  C36  C  CH1    0   0.014    4.5796  -2.6880  -1.0000
 57M  C37  C  CH1    0  -0.060    5.2893  -3.3871  -2.1796
 57M  O38  O  OH1    0  -0.658    4.3865  -3.5056  -3.2446
 57M  O39  O  OH1    0  -0.652    3.1862  -2.7623  -1.0394
 57M  C40  C  C      0   0.436    4.4073   0.0565   2.5119
 57M  O41  O  OC    -1  -0.624    5.3568  -0.5419   3.0604
 57M  O42  O  O      0  -0.588    3.7678   1.0149   2.9724
 57M  N43  N  NH1    0  -0.639   -5.3817   1.8206   0.5950
 57M  C44  C  C      0   0.546   -5.8968   0.6106   0.3397
 57M  O45  O  O      0  -0.481   -5.2949  -0.2420  -0.2972
 57M  C46  C  CH1    0  -0.211   -7.2591   0.3257   0.9601
 57M  N47  N  NH1    0  -0.683   -8.0692  -0.3807   0.0115
 57M  C48  C  C      0   0.733   -9.3383   0.0073  -0.3194
 57M  O49  O  O      0  -0.547   -9.8951   0.9542   0.2286
 57M  N50  N  NH1    0  -0.668   -9.8996  -0.7358  -1.3016
 57M  C51  C  CH1    0  -0.201  -11.2997  -0.6754  -1.6554
 57M  C52  C  CH1    0  -0.218  -11.5478   0.1238  -2.9486
 57M  C53  C  CH3    0  -0.649  -11.1646   1.5907  -2.7942
 57M  C54  C  CH3    0  -0.664  -10.8366  -0.4927  -4.1493
 57M  C55  C  C      0   0.421  -11.8673  -2.1094  -1.8021
 57M  O56  O  O      0  -0.602  -11.0515  -3.0535  -1.7950
 57M  O57  O  OC    -1  -0.604  -13.1017  -2.1888  -1.9373
 57M  C58  C  CH1    0  -0.022   -7.0581  -0.4988   2.2493
 57M  N59  N  NH1    0  -0.712   -6.1909   0.2140   3.1639
 57M  C60  C  C      0   0.574   -6.2139  -0.0965   4.5007
 57M  N61  N  N      0  -0.498   -7.0702  -0.8387   5.0945
 57M  N62  N  NH2    0  -0.839   -5.2449   0.5523   5.2382
 57M  C63  C  CH2    0  -0.481   -8.3729  -0.7525   2.9674
 57M  C64  C  CH2    0  -0.302   -8.0974  -1.4586   4.2883
 57M  H1   H  HCH2   0   0.225    0.4883   0.4199  -0.6290
 57M  H2   H  HCH2   0   0.233    0.5632   1.6125   0.6629
 57M  H3   H  HNH1   0   0.333    2.8259  -0.0430  -0.4567
 57M  H5   H  HCH1   0   0.207    3.7475  -1.5803   1.3119
 57M  H6   H  HCH1   0   0.224    6.9029   2.4522  -1.4308
 57M  H7   H  HCH1   0   0.236    9.0462   3.4573  -0.9407
 57M  H8   H  HCH3   0   0.217   -1.9885   3.0640  -1.4742
 57M  H9   H  HCH3   0   0.223   -2.7088   4.6581  -1.6686
 57M  H10  H  HCH3   0   0.236   -1.0021   4.4968  -1.2555
 57M  H11  H  HCH1   0   0.232   -1.6140   3.5280   0.9535
 57M  H12  H  HCH3   0   0.217   -2.9323   6.2243   0.4054
 57M  H13  H  HCH3   0   0.229   -2.4583   5.6196   1.9929
 57M  H14  H  HCH3   0   0.230   -1.2297   5.9565   0.7747
 57M  H17  H  HCH1   0   0.276   -3.8515   2.0301  -0.7926
 57M  H18  H  HNH1   0   0.403   -1.9029   1.0661  -0.5806
 57M  H19  H  HCH2   0   0.239   -1.0258  -0.9998   0.7603
 57M  H20  H  HCH2   0   0.245   -0.9428   0.1768   2.0609
 57M  H21  H  HCH2   0   0.225    1.6115  -0.0194   2.1693
 57M  H22  H  HCH2   0   0.182    1.4244  -1.3054   0.9849
 57M  H23  H  HCH1   0   0.240    5.9891  -1.0970   0.7630
 57M  H24  H  HCH1   0   0.189    7.5463   0.1591   0.4668
 57M  H25  H  HCH1   0   0.237    8.7348   3.1699   1.7617
 57M  H26  H  HCH2   0   0.201    8.0113   5.1118   0.3839
 57M  H27  H  HCH2   0   0.223    6.5155   4.2787  -0.0077
 57M  H28  H  HNH2   0   0.338    7.3494   5.0525   2.6738
 57M  H29  H  HNH2   0   0.348    6.1054   5.6345   1.8319
 57M  H31  H  HOH1   0   0.446   10.0021   1.1962  -0.6972
 57M  H32  H  HOH1   0   0.461    7.5479   0.1832  -2.0746
 57M  H33  H  HCH1   0   0.241    4.2788  -0.6846  -1.7359
 57M  H34  H  HCH1   0   0.268    6.3556  -2.1929  -3.6168
 57M  H35  H  HNR6   0   0.429    9.8371  -3.9439  -0.1060
 57M  H36  H  HCR6   0   0.333    8.2616  -2.4938  -4.3433
 57M  H37  H  HCR6   0   0.297   10.6204  -3.1370  -4.1583
 57M  H38  H  HCH1   0   0.249    4.9726  -3.1076  -0.0692
 57M  H39  H  HCH1   0   0.260    5.6797  -4.3661  -1.8860
 57M  H40  H  HOH1   0   0.459    4.7817  -4.0741  -3.9128
 57M  H41  H  HOH1   0   0.458    2.9111  -3.6165  -0.6939
 57M  H43  H  HNH1   0   0.410   -5.9120   2.4730   1.1512
 57M  H44  H  HCH1   0   0.278   -7.7659   1.2561   1.2212
 57M  H45  H  HNH1   0   0.388   -7.6303  -1.1320  -0.4975
 57M  H46  H  HNH1   0   0.372   -9.4749  -1.6241  -1.5292
 57M  H47  H  HCH1   0   0.236  -11.8444  -0.1774  -0.8480
 57M  H48  H  HCH1   0   0.215  -12.6260   0.0755  -3.1280
 57M  H49  H  HCH3   0   0.219  -11.6822   2.0524  -1.9522
 57M  H50  H  HCH3   0   0.213  -10.0923   1.7094  -2.6294
 57M  H51  H  HCH3   0   0.217  -11.4229   2.1513  -3.6948
 57M  H52  H  HCH3   0   0.225  -11.1651  -1.5142  -4.3465
 57M  H53  H  HCH3   0   0.221  -11.0312   0.0898  -5.0518
 57M  H54  H  HCH3   0   0.213   -9.7551  -0.5112  -3.9994
 57M  H56  H  HCH1   0   0.233   -6.6185  -1.4645   1.9597
 57M  H57  H  HNH1   0   0.400   -5.2982   0.5335   2.8064
 57M  H58  H  HNH2   0   0.373   -4.3797   0.7563   4.7625
 57M  H59  H  HNH2   0   0.375   -5.0886   0.1380   6.1429
 57M  H60  H  HCH2   0   0.229   -8.8720   0.2038   3.1481
 57M  H61  H  HCH2   0   0.245   -9.0338  -1.3569   2.3458
 57M  H62  H  HCH2   0   0.206   -7.8282  -2.5033   4.0853
 57M  H63  H  HCH2   0   0.218   -9.0232  -1.5049   4.8694
 57M  H15  H  HCH2   0   0.247   -3.9582   3.6947   1.7632
 57M  C02  C  CH1    0  -0.258   -2.3447   4.1325   0.4059
 57M  H16  H  HCH2   0   0.251   -4.4777   4.2208   0.1691

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
 57M  O56  C55  deloc   1.248  0.020  1.248
 57M  O57  C55  deloc   1.244  0.020  1.244
 57M  C55  C51  single  1.549  0.020  1.549
 57M  C54  C52  single  1.526  0.020  1.526
 57M  C51  C52  single  1.540  0.020  1.540
 57M  C51  N50  single  1.445  0.020  1.445
 57M  C52  C53  single  1.524  0.020  1.524
 57M  N50  C48  single  1.353  0.020  1.353
 57M  C48  N47  single  1.368  0.020  1.368
 57M  C48  O49  double  1.228  0.020  1.228
 57M  N47  C46  single  1.434  0.020  1.434
 57M  C64  C63  single  1.523  0.020  1.523
 57M  C64  N61  single  1.445  0.020  1.445
 57M  C63  C58  single  1.519  0.020  1.519
 57M  C03  C02  single  1.526  0.020  1.526
 57M  C46  C58  single  1.543  0.020  1.543
 57M  C46  C44  single  1.524  0.020  1.524
 57M  C58  N59  single  1.448  0.020  1.448
 57M  N61  C60  double  1.279  0.020  1.279
 57M  C44  O45  double  1.223  0.020  1.223
 57M  C44  N43  single  1.340  0.020  1.340
 57M  C01  C02  single  1.525  0.020  1.525
 57M  C02  C04  single  1.529  0.020  1.529
 57M  N43  C05  single  1.443  0.020  1.443
 57M  N59  C60  single  1.372  0.020  1.372
 57M  C60  N62  single  1.380  0.020  1.380
 57M  C05  C04  single  1.533  0.020  1.533
 57M  C05  C06  single  1.530  0.020  1.530
 57M  C06  O07  double  1.227  0.020  1.227
 57M  C06  N08  single  1.333  0.020  1.333
 57M  O42  C40  deloc   1.241  0.020  1.241
 57M  N08  C09  single  1.448  0.020  1.448
 57M  O33  C29  double  1.212  0.020  1.212
 57M  C40  O41  deloc   1.249  0.020  1.249
 57M  C40  C13  single  1.554  0.020  1.554
 57M  C11  C10  single  1.520  0.020  1.520
 57M  C11  N12  single  1.450  0.020  1.450
 57M  C09  C10  single  1.521  0.020  1.521
 57M  C29  N30  single  1.368  0.020  1.368
 57M  C29  N28  single  1.382  0.020  1.382
 57M  O26  C27  single  1.399  0.020  1.399
 57M  O26  C25  single  1.425  0.020  1.425
 57M  N30  C31  single  1.388  0.020  1.388
 57M  C27  N28  single  1.455  0.020  1.455
 57M  C27  C37  single  1.545  0.020  1.545
 57M  C13  N12  single  1.450  0.020  1.450
 57M  C13  C14  single  1.526  0.020  1.526
 57M  N28  C34  single  1.369  0.020  1.369
 57M  C31  O32  double  1.216  0.020  1.216
 57M  C31  C35  single  1.443  0.020  1.443
 57M  O38  C37  single  1.401  0.020  1.401
 57M  C25  C14  single  1.526  0.020  1.526
 57M  C25  C36  single  1.529  0.020  1.529
 57M  C34  C35  double  1.341  0.020  1.341
 57M  C37  C36  single  1.544  0.020  1.544
 57M  C14  O15  single  1.416  0.020  1.416
 57M  C36  O39  single  1.396  0.020  1.396
 57M  O15  C16  single  1.389  0.020  1.389
 57M  C19  N20  single  1.452  0.020  1.452
 57M  C19  C18  single  1.522  0.020  1.522
 57M  C16  O17  single  1.403  0.020  1.403
 57M  C16  C21  single  1.532  0.020  1.532
 57M  C22  C21  single  1.520  0.020  1.520
 57M  C22  C18  single  1.526  0.020  1.526
 57M  C22  O23  single  1.408  0.020  1.408
 57M  O17  C18  single  1.426  0.020  1.426
 57M  C21  O24  single  1.399  0.020  1.399
 57M  C10  H1   single  0.970  0.020  1.090
 57M  C10  H2   single  0.970  0.020  1.090
 57M  N12  H3   single  0.890  0.020  1.040
 57M  C13  H5   single  0.970  0.020  1.090
 57M  C21  H6   single  0.970  0.020  1.090
 57M  C22  H7   single  0.970  0.020  1.090
 57M  C01  H8   single  0.970  0.020  1.090
 57M  C01  H9   single  0.970  0.020  1.090
 57M  C01  H10  single  0.970  0.020  1.090
 57M  C02  H11  single  0.970  0.020  1.090
 57M  C03  H12  single  0.970  0.020  1.090
 57M  C03  H13  single  0.970  0.020  1.090
 57M  C03  H14  single  0.970  0.020  1.090
 57M  C04  H15  single  0.970  0.020  1.090
 57M  C04  H16  single  0.970  0.020  1.090
 57M  C05  H17  single  0.970  0.020  1.090
 57M  N08  H18  single  0.860  0.020  1.020
 57M  C09  H19  single  0.970  0.020  1.090
 57M  C09  H20  single  0.970  0.020  1.090
 57M  C11  H21  single  0.970  0.020  1.090
 57M  C11  H22  single  0.970  0.020  1.090
 57M  C14  H23  single  0.970  0.020  1.090
 57M  C16  H24  single  0.970  0.020  1.090
 57M  C18  H25  single  0.970  0.020  1.090
 57M  C19  H26  single  0.970  0.020  1.090
 57M  C19  H27  single  0.970  0.020  1.090
 57M  N20  H28  single  0.890  0.020  1.040
 57M  N20  H29  single  0.890  0.020  1.040
 57M  O23  H31  single  0.850  0.020  0.980
 57M  O24  H32  single  0.850  0.020  0.980
 57M  C25  H33  single  0.970  0.020  1.090
 57M  C27  H34  single  0.970  0.020  1.090
 57M  N30  H35  single  0.860  0.020  1.020
 57M  C34  H36  single  0.930  0.020  1.080
 57M  C35  H37  single  0.930  0.020  1.080
 57M  C36  H38  single  0.970  0.020  1.090
 57M  C37  H39  single  0.970  0.020  1.090
 57M  O38  H40  single  0.850  0.020  0.980
 57M  O39  H41  single  0.850  0.020  0.980
 57M  N43  H43  single  0.860  0.020  1.020
 57M  C46  H44  single  0.970  0.020  1.090
 57M  N47  H45  single  0.860  0.020  1.020
 57M  N50  H46  single  0.890  0.020  1.040
 57M  C51  H47  single  0.970  0.020  1.090
 57M  C52  H48  single  0.970  0.020  1.090
 57M  C53  H49  single  0.970  0.020  1.090
 57M  C53  H50  single  0.970  0.020  1.090
 57M  C53  H51  single  0.970  0.020  1.090
 57M  C54  H52  single  0.970  0.020  1.090
 57M  C54  H53  single  0.970  0.020  1.090
 57M  C54  H54  single  0.970  0.020  1.090
 57M  C58  H56  single  0.970  0.020  1.090
 57M  N59  H57  single  0.890  0.020  1.040
 57M  N62  H58  single  0.890  0.020  1.040
 57M  N62  H59  single  0.890  0.020  1.040
 57M  C63  H60  single  0.970  0.020  1.090
 57M  C63  H61  single  0.970  0.020  1.090
 57M  C64  H62  single  0.970  0.020  1.090
 57M  C64  H63  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
 57M  H2   C10  H1   107.00  3.000
 57M  H2   C10  C11  109.67  3.000
 57M  H1   C10  C11  109.52  3.000
 57M  H2   C10  C09  109.62  3.000
 57M  H1   C10  C09  109.47  3.000
 57M  C11  C10  C09  111.46  3.000
 57M  H3   N12  C11  106.37  3.000
 57M  H3   N12  C13  109.30  3.000
 57M  C11  N12  C13  112.57  3.000
 57M  H5   C13  C40  105.50  3.000
 57M  H5   C13  C14  105.56  3.000
 57M  C40  C13  C14  108.37  3.000
 57M  H5   C13  N12  111.07  3.000
 57M  C14  C13  N12  112.49  3.000
 57M  C40  C13  N12  113.33  3.000
 57M  H6   C21  O24  111.38  3.000
 57M  H6   C21  C16  108.24  3.000
 57M  O24  C21  C16  114.71  3.000
 57M  H6   C21  C22  108.85  3.000
 57M  O24  C21  C22  111.35  3.000
 57M  C16  C21  C22  101.78  3.000
 57M  H7   C22  O23  111.22  3.000
 57M  H7   C22  C18  111.72  3.000
 57M  O23  C22  C18  109.14  3.000
 57M  H7   C22  C21  112.55  3.000
 57M  O23  C22  C21  111.00  3.000
 57M  C18  C22  C21  100.73  3.000
 57M  H10  C01  H9   107.76  3.000
 57M  H10  C01  H8   106.96  3.000
 57M  H9   C01  H8   107.45  3.000
 57M  H10  C01  C02  110.75  3.000
 57M  H9   C01  C02  110.96  3.000
 57M  H8   C01  C02  112.74  3.000
 57M  H14  C03  H13  107.74  3.000
 57M  H14  C03  H12  107.66  3.000
 57M  H13  C03  H12  107.72  3.000
 57M  H14  C03  C02  110.90  3.000
 57M  H13  C03  C02  111.56  3.000
 57M  H12  C03  C02  111.08  3.000
 57M  H16  C04  H15  106.71  3.000
 57M  H16  C04  C05  107.38  3.000
 57M  H15  C04  C05  108.29  3.000
 57M  H16  C04  C02  108.75  3.000
 57M  H15  C04  C02  109.20  3.000
 57M  C05  C04  C02  116.11  3.000
 57M  H17  C05  N43  109.12  3.000
 57M  H17  C05  C06  110.06  3.000
 57M  N43  C05  C06  109.49  3.000
 57M  H17  C05  C04  109.59  3.000
 57M  C06  C05  C04  110.09  3.000
 57M  N43  C05  C04  108.47  3.000
 57M  N08  C06  O07  123.68  3.000
 57M  N08  C06  C05  115.29  3.000
 57M  O07  C06  C05  120.96  3.000
 57M  H18  N08  C09  117.17  3.000
 57M  H18  N08  C06  118.24  3.000
 57M  C09  N08  C06  124.57  3.000
 57M  H20  C09  H19  107.03  3.000
 57M  H20  C09  N08  108.20  3.000
 57M  H19  C09  N08  110.16  3.000
 57M  H20  C09  C10  110.18  3.000
 57M  H19  C09  C10  110.14  3.000
 57M  N08  C09  C10  111.04  3.000
 57M  H22  C11  H21  106.55  3.000
 57M  H22  C11  N12  111.71  3.000
 57M  H21  C11  N12  108.81  3.000
 57M  H22  C11  C10  109.46  3.000
 57M  H21  C11  C10  109.19  3.000
 57M  N12  C11  C10  110.99  3.000
 57M  H23  C14  C25  107.16  3.000
 57M  H23  C14  O15  110.27  3.000
 57M  C25  C14  O15  108.81  3.000
 57M  H23  C14  C13  106.12  3.000
 57M  O15  C14  C13  110.05  3.000
 57M  C25  C14  C13  114.34  3.000
 57M  C16  O15  C14  117.98  3.000
 57M  H24  C16  O17  110.10  3.000
 57M  H24  C16  O15  109.70  3.000
 57M  O17  C16  O15  109.88  3.000
 57M  H24  C16  C21  110.27  3.000
 57M  O17  C16  C21  105.27  3.000
 57M  O15  C16  C21  111.54  3.000
 57M  C18  O17  C16  111.08  3.000
 57M  H25  C18  C19  108.39  3.000
 57M  H25  C18  O17  108.39  3.000
 57M  C19  C18  O17  111.57  3.000
 57M  H25  C18  C22  109.83  3.000
 57M  O17  C18  C22  105.72  3.000
 57M  C19  C18  C22  112.84  3.000
 57M  H27  C19  H26  106.42  3.000
 57M  H27  C19  N20  108.50  3.000
 57M  H26  C19  N20  113.67  3.000
 57M  H27  C19  C18  109.73  3.000
 57M  H26  C19  C18  107.39  3.000
 57M  N20  C19  C18  111.01  3.000
 57M  H29  N20  H28  105.41  3.000
 57M  H29  N20  C19  109.07  3.000
 57M  H28  N20  C19  109.10  3.000
 57M  H31  O23  C22  107.62  3.000
 57M  H32  O24  C21  107.96  3.000
 57M  H33  C25  C36  109.12  3.000
 57M  H33  C25  O26  108.46  3.000
 57M  C36  C25  O26  105.69  3.000
 57M  H33  C25  C14  111.38  3.000
 57M  C36  C25  C14  114.05  3.000
 57M  O26  C25  C14  107.84  3.000
 57M  C27  O26  C25  112.09  3.000
 57M  H34  C27  C37  108.02  3.000
 57M  H34  C27  N28  104.89  3.000
 57M  C37  C27  N28  117.03  3.000
 57M  H34  C27  O26  110.06  3.000
 57M  C37  C27  O26  107.94  3.000
 57M  N28  C27  O26  108.78  3.000
 57M  C34  N28  C29  120.78  3.000
 57M  C34  N28  C27  119.46  3.000
 57M  C29  N28  C27  119.61  3.000
 57M  O33  C29  N30  122.38  3.000
 57M  N30  C29  N28  114.76  3.000
 57M  O33  C29  N28  122.86  3.000
 57M  H35  N30  C31  116.77  3.000
 57M  H35  N30  C29  115.10  3.000
 57M  C31  N30  C29  128.13  3.000
 57M  C35  C31  O32  126.08  3.000
 57M  C35  C31  N30  113.36  3.000
 57M  O32  C31  N30  120.56  3.000
 57M  H36  C34  C35  121.20  3.000
 57M  H36  C34  N28  115.36  3.000
 57M  C35  C34  N28  123.44  3.000
 57M  H37  C35  C34  120.69  3.000
 57M  H37  C35  C31  119.78  3.000
 57M  C34  C35  C31  119.53  3.000
 57M  H38  C36  O39  111.23  3.000
 57M  H38  C36  C37  108.13  3.000
 57M  O39  C36  C37  114.40  3.000
 57M  H38  C36  C25  109.35  3.000
 57M  O39  C36  C25  109.18  3.000
 57M  C37  C36  C25  104.25  3.000
 57M  H39  C37  O38  110.99  3.000
 57M  H39  C37  C36  111.35  3.000
 57M  O38  C37  C36  108.84  3.000
 57M  H39  C37  C27  111.34  3.000
 57M  C36  C37  C27  103.69  3.000
 57M  O38  C37  C27  110.37  3.000
 57M  H40  O38  C37  108.25  3.000
 57M  H41  O39  C36  108.82  3.000
 57M  O42  C40  O41  126.78  3.000
 57M  O41  C40  C13  114.62  3.000
 57M  O42  C40  C13  118.57  3.000
 57M  H43  N43  C44  119.17  3.000
 57M  H43  N43  C05  118.36  3.000
 57M  C44  N43  C05  121.71  3.000
 57M  C46  C44  O45  121.45  3.000
 57M  O45  C44  N43  122.67  3.000
 57M  C46  C44  N43  115.79  3.000
 57M  H44  C46  C58  108.43  3.000
 57M  H44  C46  N47  108.43  3.000
 57M  C58  C46  N47  111.29  3.000
 57M  H44  C46  C44  110.68  3.000
 57M  C58  C46  C44  108.88  3.000
 57M  N47  C46  C44  109.14  3.000
 57M  H45  N47  C48  119.56  3.000
 57M  H45  N47  C46  117.09  3.000
 57M  C48  N47  C46  123.00  3.000
 57M  N50  C48  O49  124.01  3.000
 57M  O49  C48  N47  122.12  3.000
 57M  N50  C48  N47  113.87  3.000
 57M  H46  N50  C51  112.87  3.000
 57M  H46  N50  C48  118.15  3.000
 57M  C51  N50  C48  123.81  3.000
 57M  H47  C51  C55  107.99  3.000
 57M  H47  C51  C52  107.65  3.000
 57M  C55  C51  C52  109.98  3.000
 57M  H47  C51  N50  108.70  3.000
 57M  C52  C51  N50  112.54  3.000
 57M  C55  C51  N50  109.84  3.000
 57M  H48  C52  C54  108.21  3.000
 57M  H48  C52  C53  107.88  3.000
 57M  C54  C52  C53  110.58  3.000
 57M  H48  C52  C51  105.87  3.000
 57M  C53  C52  C51  111.95  3.000
 57M  C54  C52  C51  112.08  3.000
 57M  H51  C53  H50  107.52  3.000
 57M  H51  C53  H49  107.89  3.000
 57M  H50  C53  H49  107.68  3.000
 57M  H51  C53  C52  110.56  3.000
 57M  H50  C53  C52  111.53  3.000
 57M  H49  C53  C52  111.48  3.000
 57M  H54  C54  H53  107.40  3.000
 57M  H54  C54  H52  107.89  3.000
 57M  H53  C54  H52  107.25  3.000
 57M  H54  C54  C52  111.13  3.000
 57M  H53  C54  C52  110.61  3.000
 57M  H52  C54  C52  112.35  3.000
 57M  O57  C55  O56  126.94  3.000
 57M  O57  C55  C51  115.65  3.000
 57M  O56  C55  C51  117.41  3.000
 57M  H56  C58  C63  108.89  3.000
 57M  H56  C58  N59  111.04  3.000
 57M  C63  C58  N59  107.57  3.000
 57M  H56  C58  C46  107.53  3.000
 57M  N59  C58  C46  110.04  3.000
 57M  C63  C58  C46  111.80  3.000
 57M  H57  N59  C60  115.45  3.000
 57M  H57  N59  C58  117.39  3.000
 57M  C60  N59  C58  119.59  3.000
 57M  N62  C60  N61  119.65  3.000
 57M  N62  C60  N59  113.73  3.000
 57M  N61  C60  N59  126.47  3.000
 57M  C64  N61  C60  117.75  3.000
 57M  H59  N62  H58  111.95  3.000
 57M  H59  N62  C60  113.31  3.000
 57M  H58  N62  C60  116.46  3.000
 57M  H61  C63  H60  107.60  3.000
 57M  H61  C63  C64  110.31  3.000
 57M  H60  C63  C64  110.16  3.000
 57M  H61  C63  C58  110.34  3.000
 57M  H60  C63  C58  109.08  3.000
 57M  C64  C63  C58  109.32  3.000
 57M  H63  C64  H62  105.39  3.000
 57M  H63  C64  C63  109.10  3.000
 57M  H62  C64  C63  108.98  3.000
 57M  H63  C64  N61  108.86  3.000
 57M  H62  C64  N61  109.69  3.000
 57M  C63  C64  N61  114.42  3.000
 57M  H11  C02  C04  108.91  3.000
 57M  H11  C02  C03  107.42  3.000
 57M  C04  C02  C03  109.29  3.000
 57M  H11  C02  C01  108.32  3.000
 57M  C04  C02  C01  112.43  3.000
 57M  C03  C02  C01  110.32  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
 57M  CONST_01  N30  C29  N28  C27   180.00   0.0  0
 57M  CONST_02  C31  N30  C29  N28     0.00   0.0  0
 57M  CONST_03  C35  C31  N30  C29     0.00   0.0  0
 57M  CONST_04  C34  N28  C29  N30     0.00   0.0  0
 57M  CONST_05  N61  C60  N59  C58     0.00   0.0  0
 57M  CONST_06  C64  N61  C60  N59     0.00   0.0  0
 57M  CONST_07  O33  C29  N28  C27     0.00   0.0  0
 57M  CONST_08  O32  C31  N30  C29   180.00   0.0  0
 57M  CONST_09  O33  C29  N30  C31   180.00   0.0  0
 57M  CONST_10  C34  N28  C29  O33   180.00   0.0  0
 57M  CONST_11  N62  C60  N59  C58   180.00   0.0  0
 57M  CONST_12  C64  N61  C60  N62   180.00   0.0  0
 57M  CONST_13  H35  N30  C29  N28   180.00   0.0  0
 57M  CONST_17  C46  C44  N43  C05   180.00   0.0  0
 57M  CONST_18  O45  C44  N43  C05     0.00   0.0  0
 57M  CONST_19  C09  N08  C06  C05   180.00   0.0  0
 57M  CONST_20  C09  N08  C06  O07     0.00   0.0  0
 57M  CONST_21  O49  C48  N47  C46     0.00   0.0  0
 57M  CONST_22  C51  N50  C48  O49     0.00   0.0  0
 57M  CONST_23  N50  C48  N47  C46   180.00   0.0  0
 57M  CONST_24  C51  N50  C48  N47   180.00   0.0  0
 57M  CONST_25  H18  N08  C06  C05     0.00   0.0  0
 57M  CONST_26  H43  N43  C44  O45   180.00   0.0  0
 57M  CONST_28  H45  N47  C48  O49   180.00   0.0  0
 57M  Var_01    N61  C64  C63  C58    49.35  30.0  1
 57M  Var_02    C63  C64  N61  C60   -22.78  30.0  1
 57M  Var_03    H28  N20  C19  C18    69.56  30.0  3
 57M  Var_04    C13  N12  C11  C10   179.21  30.0  3
 57M  Var_05    C06  N08  C09  C10  -142.01  30.0  1
 57M  Var_06    C09  C10  C11  N12   176.11  30.0  3
 57M  Var_07    C05  C04  C02  C01    59.52  30.0  3
 57M  Var_08    C11  C10  C09  N08   178.15  30.0  3
 57M  Var_09    H12  C03  C02  C01    61.22  30.0  3
 57M  Var_10    H8   C01  C02  C03   175.80  30.0  3
 57M  Var_11    H52  C54  C52  C51    60.00  30.0  3
 57M  Var_12    H49  C53  C52  C51   -55.49  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
 57M  chir_01  C13  C40  N12  C14  negativ
 57M  chir_02  C21  O24  C22  C16  positiv
 57M  chir_03  C22  O23  C21  C18  negativ
 57M  chir_04  C05  N43  C04  C06  negativ
 57M  chir_05  C14  O15  C13  C25  negativ
 57M  chir_06  C16  O15  O17  C21  positiv
 57M  chir_07  C18  O17  C22  C19  negativ
 57M  chir_08  C25  O26  C14  C36  positiv
 57M  chir_09  C27  O26  N28  C37  negativ
 57M  chir_10  C36  O39  C37  C25  negativ
 57M  chir_11  C37  O38  C27  C36  negativ
 57M  chir_12  C46  N47  C58  C44  negativ
 57M  chir_13  C51  N50  C55  C52  positiv
 57M  chir_14  C58  N59  C63  C46  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
 57M  plan-1  C58  0.020
 57M  plan-1  N59  0.020
 57M  plan-1  C60  0.020
 57M  plan-1  N61  0.020
 57M  plan-1  N62  0.020
 57M  plan-1  C64  0.020
 57M  plan-1  H57  0.020
 57M  plan-1  H58  0.020
 57M  plan-1  H59  0.020
 57M  plan-2  C13  0.020
 57M  plan-2  C40  0.020
 57M  plan-2  O41  0.020
 57M  plan-2  O42  0.020
 57M  plan-3  C51  0.020
 57M  plan-3  C55  0.020
 57M  plan-3  O56  0.020
 57M  plan-3  O57  0.020
 57M  plan-4  C05  0.020
 57M  plan-4  C06  0.020
 57M  plan-4  O07  0.020
 57M  plan-4  N08  0.020
 57M  plan-4  C09  0.020
 57M  plan-4  H18  0.020
 57M  plan-5  C27  0.020
 57M  plan-5  N28  0.020
 57M  plan-5  C29  0.020
 57M  plan-5  N30  0.020
 57M  plan-5  C31  0.020
 57M  plan-5  O32  0.020
 57M  plan-5  O33  0.020
 57M  plan-5  C34  0.020
 57M  plan-5  C35  0.020
 57M  plan-5  H35  0.020
 57M  plan-5  H36  0.020
 57M  plan-5  H37  0.020
 57M  plan-6  C46  0.020
 57M  plan-6  N47  0.020
 57M  plan-6  C48  0.020
 57M  plan-6  O49  0.020
 57M  plan-6  N50  0.020
 57M  plan-6  C51  0.020
 57M  plan-6  H45  0.020
 57M  plan-6  H46  0.020
 57M  plan-7  C05  0.020
 57M  plan-7  N43  0.020
 57M  plan-7  C44  0.020
 57M  plan-7  O45  0.020
 57M  plan-7  C46  0.020
 57M  plan-7  H43  0.020

