# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 01:20:55 2020
#   Inital geometry file: a 300 line input string
#   Ligand name: (4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CC\C=C/CCCC[C@@H]2C[C@H]2CCCCCCCCCC
#
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
 49Y  49Y  (4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide  ligand  143  56  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_49Y
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
 49Y  C4   C  CH1   0   0.031    4.6173  -0.8936   2.6274
 49Y  C14  C  CH2   0  -0.411   15.7482   3.3767  -1.5696
 49Y  C5   C  CH2   0  -0.474    6.0032  -1.3197   2.1611
 49Y  C6   C  CH2   0  -0.413    6.9886  -0.1578   2.0951
 49Y  C11  C  CH2   0  -0.412   12.8904   1.2223   0.0034
 49Y  C7   C  CH2   0  -0.413    8.3593  -0.5486   1.5569
 49Y  C8   C  CH2   0  -0.412    9.2647   0.6601   1.3503
 49Y  C9   C  CH2   0  -0.412   10.6598   0.3098   0.8480
 49Y  C10  C  CH2   0  -0.412   11.4795   1.5414   0.4826
 49Y  C12  C  CH2   0  -0.412   13.6335   2.4512  -0.5062
 49Y  C13  C  CH2   0  -0.412   15.0474   2.1539  -0.9907
 49Y  N2   N  NH1   0  -0.640    1.8277  -0.5493   1.7125
 49Y  C3   C  CH1   0   0.038    3.5885  -2.0279   2.5321
 49Y  CCL  C  CH3   0  -0.662  -21.7812   1.8614  -0.6693
 49Y  CCK  C  CH2   0  -0.418  -20.5073   1.7145   0.1513
 49Y  CCJ  C  CH2   0  -0.406  -19.2436   1.8573  -0.6880
 49Y  CCI  C  CH2   0  -0.411  -17.9602   1.7159   0.1203
 49Y  CCH  C  CH2   0  -0.411  -16.7001   1.8775  -0.7205
 49Y  CCG  C  CH2   0  -0.411  -15.4137   1.7446   0.0849
 49Y  CCF  C  CH2   0  -0.411  -14.1574   1.9304  -0.7563
 49Y  CCE  C  CH2   0  -0.413  -12.8676   1.8155   0.0463
 49Y  CCD  C  CH2   0  -0.411  -11.6180   2.0458  -0.7938
 49Y  CCB  C  CH1   0  -0.235   -9.1087   2.2872  -0.8203
 49Y  CCA  C  CH2   0  -0.478   -8.4647   1.2404  -1.6818
 49Y  CBZ  C  CH1   0  -0.239   -7.7513   1.7652  -0.4690
 49Y  CBY  C  CH2   0  -0.425   -6.5370   2.6438  -0.6250
 49Y  CAH  C  CH2   0  -0.413   -5.2474   1.8698  -0.8721
 49Y  CAG  C  CH2   0  -0.410   -4.0343   2.7860  -0.9682
 49Y  CAF  C  CH2   0  -0.503   -2.7285   2.0358  -1.2324
 49Y  CAE  C  C1    0  -0.207   -1.5588   2.9654  -1.3102
 49Y  CAD  C  C1    0  -0.216   -0.5466   3.0628  -0.4498
 49Y  CAC  C  CH2   0  -0.496   -0.3173   2.2384   0.7781
 49Y  CAB  C  CH2   0  -0.581    1.0004   1.4688   0.6868
 49Y  CAA  C  C     0   0.574    1.2769   0.6585   1.9349
 49Y  OAA  O  O     0  -0.497    1.0291   1.0853   3.0534
 49Y  C2   C  CH1   0  -0.192    2.1530  -1.5098   2.7443
 49Y  C1   C  CH2   0  -0.133    1.1086  -2.6145   2.7595
 49Y  O1A  O  O2    0  -0.496    1.1388  -3.2522   1.5000
 49Y  C1A  C  CH1   0   0.258    0.0493  -4.0628   1.2133
 49Y  O6A  O  O2    0  -0.500   -1.1380  -3.3359   1.0508
 49Y  C5M  C  CH1   0  -0.001   -1.1386  -2.4129  -0.0260
 49Y  C6A  C  CH2   0  -0.167   -2.4733  -1.6982  -0.0254
 49Y  O5A  O  OH1   0  -0.657   -2.5469  -0.8816   1.1214
 49Y  C4A  C  CH1   0  -0.009   -0.8582  -3.1005  -1.3562
 49Y  O4A  O  OH1   0  -0.672   -1.9482  -3.9269  -1.6837
 49Y  C3A  C  CH1   0   0.005    0.4397  -3.8980  -1.2489
 49Y  O3A  O  OH1   0  -0.677    0.6194  -4.5870  -2.4634
 49Y  C2A  C  CH1   0  -0.016    0.3620  -4.8501  -0.0626
 49Y  O2A  O  OH1   0  -0.667    1.5782  -5.5491   0.0174
 49Y  O3   O  OH1   0  -0.663    3.8833  -3.0727   3.4273
 49Y  O4   O  OH1   0  -0.676    4.6336  -0.3590   3.9413
 49Y  C15  C  CH2   0  -0.411   17.1604   3.0887  -2.0649
 49Y  C16  C  CH2   0  -0.406   17.8437   4.3088  -2.6691
 49Y  C17  C  CH2   0  -0.419   19.2560   4.0270  -3.1680
 49Y  C18  C  CH3   0  -0.662   19.9206   5.2515  -3.7819
 49Y  H1   H  HCH1  0   0.222    4.2826  -0.0852   1.9686
 49Y  H2   H  HCH2  0   0.205   15.1500   3.7759  -2.3966
 49Y  H3   H  HCH2  0   0.206   15.7845   4.1682  -0.8129
 49Y  H4   H  HCH2  0   0.224    6.3909  -2.1151   2.8085
 49Y  H5   H  HCH2  0   0.230    5.9078  -1.7622   1.1648
 49Y  H6   H  HCH2  0   0.211    6.5653   0.6267   1.4577
 49Y  H7   H  HCH2  0   0.213    7.1108   0.2910   3.0854
 49Y  H8   H  HCH2  0   0.207   13.4588   0.7583   0.8170
 49Y  H9   H  HCH2  0   0.205   12.8401   0.4750  -0.7966
 49Y  H10  H  HCH2  0   0.210    8.8358  -1.2588   2.2413
 49Y  H11  H  HCH2  0   0.207    8.2442  -1.0752   0.6029
 49Y  H12  H  HCH2  0   0.206    8.7863   1.3395   0.6361
 49Y  H13  H  HCH2  0   0.208    9.3464   1.2195   2.2890
 49Y  H14  H  HCH2  0   0.207   11.1872  -0.2749   1.6099
 49Y  H15  H  HCH2  0   0.205   10.5797  -0.3400  -0.0310
 49Y  H16  H  HCH2  0   0.207   11.5307   2.2167   1.3441
 49Y  H17  H  HCH2  0   0.205   10.9530   2.0960  -0.3028
 49Y  H18  H  HCH2  0   0.205   13.0597   2.8993  -1.3256
 49Y  H19  H  HCH2  0   0.206   13.6723   3.2090   0.2844
 49Y  H20  H  HCH2  0   0.205   15.0102   1.3654  -1.7506
 49Y  H21  H  HCH2  0   0.206   15.6409   1.7503  -0.1627
 49Y  H22  H  HNH1  0   0.394    1.9470  -0.8472   0.7572
 49Y  H23  H  HCH1  0   0.235    3.6553  -2.4619   1.5287
 49Y  H24  H  HCH3  0   0.215  -21.8405   1.0981  -1.4475
 49Y  H25  H  HCH3  0   0.225  -22.6733   1.7700  -0.0485
 49Y  H26  H  HCH3  0   0.215  -21.8209   2.8349  -1.1620
 49Y  H27  H  HCH2  0   0.209  -20.4980   2.4638   0.9491
 49Y  H28  H  HCH2  0   0.209  -20.5022   0.7408   0.6515
 49Y  H29  H  HCH2  0   0.205  -19.2538   1.1084  -1.4881
 49Y  H30  H  HCH2  0   0.205  -19.2511   2.8324  -1.1885
 49Y  H31  H  HCH2  0   0.205  -17.9558   2.4589   0.9259
 49Y  H32  H  HCH2  0   0.206  -17.9466   0.7369   0.6128
 49Y  H33  H  HCH2  0   0.206  -16.7025   1.1342  -1.5257
 49Y  H34  H  HCH2  0   0.205  -16.7176   2.8560  -1.2139
 49Y  H35  H  HCH2  0   0.205  -15.4175   2.4808   0.8968
 49Y  H36  H  HCH2  0   0.206  -15.3875   0.7618   0.5691
 49Y  H37  H  HCH2  0   0.206  -14.1487   1.1918  -1.5658
 49Y  H38  H  HCH2  0   0.205  -14.1913   2.9113  -1.2441
 49Y  H39  H  HCH2  0   0.206  -12.8881   2.5402   0.8682
 49Y  H40  H  HCH2  0   0.206  -12.8177   0.8269   0.5165
 49Y  H41  H  HCH2  0   0.211  -11.5841   1.3185  -1.6122
 49Y  H42  H  HCH2  0   0.206  -11.6802   3.0316  -1.2683
 49Y  H43  H  HCH2  0   0.216  -10.3773   2.6483   0.8586
 49Y  H44  H  HCH2  0   0.211  -10.2222   0.9560   0.4344
 49Y  H45  H  HCH1  0   0.233   -9.1186   3.2904  -1.2405
 49Y  H46  H  HCH2  0   0.236   -8.8698   0.2353  -1.6443
 49Y  H47  H  HCH2  0   0.236   -8.0918   1.5293  -2.6580
 49Y  H48  H  HCH1  0   0.234   -7.7095   1.0859   0.3796
 49Y  H49  H  HCH2  0   0.213   -6.6978   3.3415  -1.4545
 49Y  H50  H  HCH2  0   0.218   -6.4206   3.2636   0.2709
 49Y  H51  H  HCH2  0   0.201   -5.0944   1.1460  -0.0628
 49Y  H52  H  HCH2  0   0.216   -5.3435   1.2819  -1.7912
 49Y  H53  H  HCH2  0   0.215   -4.1966   3.5222  -1.7625
 49Y  H54  H  HCH2  0   0.217   -3.9368   3.3574  -0.0394
 49Y  H55  H  HCH2  0   0.229   -2.5797   1.2847  -0.4552
 49Y  H56  H  HCH2  0   0.227   -2.8188   1.4903  -2.1781
 49Y  H57  H  H     0   0.230   -1.5704   3.6525  -2.1524
 49Y  H58  H  H     0   0.231    0.2151   3.8130  -0.6482
 49Y  H59  H  HCH2  0   0.242   -0.2822   2.8945   1.6517
 49Y  H60  H  HCH2  0   0.246   -1.1335   1.5338   0.9467
 49Y  H61  H  HCH2  0   0.249    0.9974   0.8308  -0.2003
 49Y  H62  H  HCH2  0   0.273    1.8312   2.1704   0.5564
 49Y  H63  H  HCH1  0   0.268    2.1040  -0.9932   3.7058
 49Y  H64  H  HCH2  0   0.221    1.3044  -3.3326   3.5637
 49Y  H65  H  HCH2  0   0.230    0.1305  -2.1617   2.9526
 49Y  H66  H  HCH1  0   0.228   -0.1522  -4.7533   2.0450
 49Y  H67  H  HCH1  0   0.218   -0.3560  -1.6544   0.1163
 49Y  H68  H  HCH2  0   0.199   -2.5390  -1.1033  -0.9465
 49Y  H69  H  HCH2  0   0.218   -3.2900  -2.4273  -0.0528
 49Y  H70  H  HOH1  0   0.452   -3.4331  -0.5122   1.1692
 49Y  H71  H  HCH1  0   0.233   -0.7191  -2.3142  -2.1141
 49Y  H72  H  HOH1  0   0.452   -1.7069  -4.4369  -2.4645
 49Y  H73  H  HCH1  0   0.217    1.2610  -3.1866  -1.0810
 49Y  H74  H  HOH1  0   0.454    1.3297  -5.2274  -2.3457
 49Y  H75  H  HCH1  0   0.229   -0.4768  -5.5391  -0.2242
 49Y  H76  H  HOH1  0   0.458    1.4409  -6.3553   0.5236
 49Y  H77  H  HOH1  0   0.437    3.8322  -2.7246   4.3247
 49Y  H78  H  HOH1  0   0.447    5.3370  -0.7841   4.4419
 49Y  H79  H  HCH2  0   0.206   17.7657   2.7054  -1.2357
 49Y  H80  H  HCH2  0   0.206   17.1249   2.2869  -2.8107
 49Y  H81  H  HCH2  0   0.205   17.2368   4.6900  -3.4984
 49Y  H82  H  HCH2  0   0.206   17.8784   5.1128  -1.9254
 49Y  H83  H  HCH2  0   0.209   19.8644   3.6532  -2.3383
 49Y  H84  H  HCH2  0   0.209   19.2236   3.2202  -3.9066
 49Y  H85  H  HCH3  0   0.225   20.9308   5.0307  -4.1286
 49Y  H86  H  HCH3  0   0.216   19.3509   5.6177  -4.6381
 49Y  H87  H  HCH3  0   0.215   19.9902   6.0678  -3.0602
 49Y  CCC  C  CH2   0  -0.425  -10.3241   1.9599   0.0079

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
 49Y  C18  C17  single  1.522  0.020  1.522
 49Y  C16  C15  single  1.523  0.020  1.523
 49Y  C16  C17  single  1.524  0.020  1.524
 49Y  C15  C14  single  1.524  0.020  1.524
 49Y  C14  C13  single  1.524  0.020  1.524
 49Y  C13  C12  single  1.524  0.020  1.524
 49Y  C12  C11  single  1.524  0.020  1.524
 49Y  C11  C10  single  1.524  0.020  1.524
 49Y  C10  C9   single  1.524  0.020  1.524
 49Y  C9   C8   single  1.524  0.020  1.524
 49Y  C8   C7   single  1.524  0.020  1.524
 49Y  C7   C6   single  1.524  0.020  1.524
 49Y  O4   C4   single  1.419  0.020  1.419
 49Y  C5   C6   single  1.525  0.020  1.525
 49Y  C5   C4   single  1.523  0.020  1.523
 49Y  C4   C3   single  1.534  0.020  1.534
 49Y  C3   O3   single  1.407  0.020  1.407
 49Y  C3   C2   single  1.541  0.020  1.541
 49Y  O2A  C2A  single  1.405  0.020  1.405
 49Y  CAE  CAD  double  1.332  0.020  1.332
 49Y  CAE  CAF  single  1.496  0.020  1.496
 49Y  O3A  C3A  single  1.408  0.020  1.408
 49Y  CBY  CAH  single  1.524  0.020  1.524
 49Y  CBY  CBZ  single  1.507  0.020  1.507
 49Y  CAD  CAC  single  1.497  0.020  1.497
 49Y  CAG  CAH  single  1.523  0.020  1.523
 49Y  CAG  CAF  single  1.529  0.020  1.529
 49Y  N2   C2   single  1.447  0.020  1.447
 49Y  N2   CAA  single  1.346  0.020  1.346
 49Y  CCA  CBZ  single  1.502  0.020  1.502
 49Y  CCA  CCB  single  1.501  0.020  1.501
 49Y  C3A  C2A  single  1.523  0.020  1.523
 49Y  C3A  C4A  single  1.527  0.020  1.527
 49Y  C2   C1   single  1.520  0.020  1.520
 49Y  C2A  C1A  single  1.531  0.020  1.531
 49Y  O1A  C1A  single  1.388  0.020  1.388
 49Y  O1A  C1   single  1.412  0.020  1.412
 49Y  CBZ  CCB  single  1.496  0.020  1.496
 49Y  CAB  CAC  single  1.529  0.020  1.529
 49Y  CAB  CAA  single  1.514  0.020  1.514
 49Y  CCB  CCC  single  1.507  0.020  1.507
 49Y  CAA  OAA  double  1.222  0.020  1.222
 49Y  C1A  O6A  single  1.402  0.020  1.402
 49Y  C4A  O4A  single  1.407  0.020  1.407
 49Y  C4A  C5M  single  1.523  0.020  1.523
 49Y  CCC  CCD  single  1.524  0.020  1.524
 49Y  O6A  C5M  single  1.418  0.020  1.418
 49Y  C5M  C6A  single  1.514  0.020  1.514
 49Y  CCD  CCE  single  1.523  0.020  1.523
 49Y  C6A  O5A  single  1.410  0.020  1.410
 49Y  CCE  CCF  single  1.523  0.020  1.523
 49Y  CCG  CCF  single  1.523  0.020  1.523
 49Y  CCG  CCH  single  1.523  0.020  1.523
 49Y  CCK  CCL  single  1.522  0.020  1.522
 49Y  CCK  CCJ  single  1.524  0.020  1.524
 49Y  CCH  CCI  single  1.523  0.020  1.523
 49Y  CCI  CCJ  single  1.523  0.020  1.523
 49Y  C4   H1   single  0.970  0.020  1.090
 49Y  C14  H2   single  0.970  0.020  1.090
 49Y  C14  H3   single  0.970  0.020  1.090
 49Y  C5   H4   single  0.970  0.020  1.090
 49Y  C5   H5   single  0.970  0.020  1.090
 49Y  C6   H6   single  0.970  0.020  1.090
 49Y  C6   H7   single  0.970  0.020  1.090
 49Y  C11  H8   single  0.970  0.020  1.090
 49Y  C11  H9   single  0.970  0.020  1.090
 49Y  C7   H10  single  0.970  0.020  1.090
 49Y  C7   H11  single  0.970  0.020  1.090
 49Y  C8   H12  single  0.970  0.020  1.090
 49Y  C8   H13  single  0.970  0.020  1.090
 49Y  C9   H14  single  0.970  0.020  1.090
 49Y  C9   H15  single  0.970  0.020  1.090
 49Y  C10  H16  single  0.970  0.020  1.090
 49Y  C10  H17  single  0.970  0.020  1.090
 49Y  C12  H18  single  0.970  0.020  1.090
 49Y  C12  H19  single  0.970  0.020  1.090
 49Y  C13  H20  single  0.970  0.020  1.090
 49Y  C13  H21  single  0.970  0.020  1.090
 49Y  N2   H22  single  0.860  0.020  1.020
 49Y  C3   H23  single  0.970  0.020  1.090
 49Y  CCL  H24  single  0.970  0.020  1.090
 49Y  CCL  H25  single  0.970  0.020  1.090
 49Y  CCL  H26  single  0.970  0.020  1.090
 49Y  CCK  H27  single  0.970  0.020  1.090
 49Y  CCK  H28  single  0.970  0.020  1.090
 49Y  CCJ  H29  single  0.970  0.020  1.090
 49Y  CCJ  H30  single  0.970  0.020  1.090
 49Y  CCI  H31  single  0.970  0.020  1.090
 49Y  CCI  H32  single  0.970  0.020  1.090
 49Y  CCH  H33  single  0.970  0.020  1.090
 49Y  CCH  H34  single  0.970  0.020  1.090
 49Y  CCG  H35  single  0.970  0.020  1.090
 49Y  CCG  H36  single  0.970  0.020  1.090
 49Y  CCF  H37  single  0.970  0.020  1.090
 49Y  CCF  H38  single  0.970  0.020  1.090
 49Y  CCE  H39  single  0.970  0.020  1.090
 49Y  CCE  H40  single  0.970  0.020  1.090
 49Y  CCD  H41  single  0.970  0.020  1.090
 49Y  CCD  H42  single  0.970  0.020  1.090
 49Y  CCC  H43  single  0.970  0.020  1.090
 49Y  CCC  H44  single  0.970  0.020  1.090
 49Y  CCB  H45  single  0.970  0.020  1.090
 49Y  CCA  H46  single  0.970  0.020  1.090
 49Y  CCA  H47  single  0.970  0.020  1.090
 49Y  CBZ  H48  single  0.970  0.020  1.090
 49Y  CBY  H49  single  0.970  0.020  1.090
 49Y  CBY  H50  single  0.970  0.020  1.090
 49Y  CAH  H51  single  0.970  0.020  1.090
 49Y  CAH  H52  single  0.970  0.020  1.090
 49Y  CAG  H53  single  0.970  0.020  1.090
 49Y  CAG  H54  single  0.970  0.020  1.090
 49Y  CAF  H55  single  0.970  0.020  1.090
 49Y  CAF  H56  single  0.970  0.020  1.090
 49Y  CAE  H57  single  0.930  0.020  1.080
 49Y  CAD  H58  single  0.930  0.020  1.080
 49Y  CAC  H59  single  0.970  0.020  1.090
 49Y  CAC  H60  single  0.970  0.020  1.090
 49Y  CAB  H61  single  0.970  0.020  1.090
 49Y  CAB  H62  single  0.970  0.020  1.090
 49Y  C2   H63  single  0.970  0.020  1.090
 49Y  C1   H64  single  0.970  0.020  1.090
 49Y  C1   H65  single  0.970  0.020  1.090
 49Y  C1A  H66  single  0.970  0.020  1.090
 49Y  C5M  H67  single  0.970  0.020  1.090
 49Y  C6A  H68  single  0.970  0.020  1.090
 49Y  C6A  H69  single  0.970  0.020  1.090
 49Y  O5A  H70  single  0.850  0.020  0.980
 49Y  C4A  H71  single  0.970  0.020  1.090
 49Y  O4A  H72  single  0.850  0.020  0.980
 49Y  C3A  H73  single  0.970  0.020  1.090
 49Y  O3A  H74  single  0.850  0.020  0.980
 49Y  C2A  H75  single  0.970  0.020  1.090
 49Y  O2A  H76  single  0.850  0.020  0.980
 49Y  O3   H77  single  0.850  0.020  0.980
 49Y  O4   H78  single  0.850  0.020  0.980
 49Y  C15  H79  single  0.970  0.020  1.090
 49Y  C15  H80  single  0.970  0.020  1.090
 49Y  C16  H81  single  0.970  0.020  1.090
 49Y  C16  H82  single  0.970  0.020  1.090
 49Y  C17  H83  single  0.970  0.020  1.090
 49Y  C17  H84  single  0.970  0.020  1.090
 49Y  C18  H85  single  0.970  0.020  1.090
 49Y  C18  H86  single  0.970  0.020  1.090
 49Y  C18  H87  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
 49Y  H1   C4   O4   106.40  3.000
 49Y  H1   C4   C3   107.66  3.000
 49Y  O4   C4   C3   110.11  3.000
 49Y  H1   C4   C5   107.49  3.000
 49Y  C3   C4   C5   112.60  3.000
 49Y  O4   C4   C5   112.24  3.000
 49Y  H3   C14  H2   106.02  3.000
 49Y  H3   C14  C15  109.28  3.000
 49Y  H2   C14  C15  109.23  3.000
 49Y  H3   C14  C13  109.43  3.000
 49Y  H2   C14  C13  109.15  3.000
 49Y  C15  C14  C13  113.46  3.000
 49Y  H5   C5   H4   105.97  3.000
 49Y  H5   C5   C6   108.96  3.000
 49Y  H4   C5   C6   110.48  3.000
 49Y  H5   C5   C4   108.21  3.000
 49Y  H4   C5   C4   110.12  3.000
 49Y  C6   C5   C4   112.84  3.000
 49Y  H7   C6   H6   106.02  3.000
 49Y  H7   C6   C7   108.93  3.000
 49Y  H6   C6   C7   109.01  3.000
 49Y  H7   C6   C5   110.21  3.000
 49Y  H6   C6   C5   108.73  3.000
 49Y  C7   C6   C5   113.65  3.000
 49Y  H9   C11  H8   106.09  3.000
 49Y  H9   C11  C12  109.16  3.000
 49Y  H8   C11  C12  109.69  3.000
 49Y  H9   C11  C10  109.26  3.000
 49Y  H8   C11  C10  109.61  3.000
 49Y  C12  C11  C10  112.81  3.000
 49Y  H11  C7   H10  106.15  3.000
 49Y  H11  C7   C8   108.99  3.000
 49Y  H10  C7   C8   109.90  3.000
 49Y  H11  C7   C6   109.66  3.000
 49Y  H10  C7   C6   109.69  3.000
 49Y  C8   C7   C6   112.26  3.000
 49Y  H13  C8   H12  105.93  3.000
 49Y  H13  C8   C9   109.36  3.000
 49Y  H12  C8   C9   109.11  3.000
 49Y  H13  C8   C7   109.45  3.000
 49Y  H12  C8   C7   108.70  3.000
 49Y  C9   C8   C7   113.97  3.000
 49Y  H15  C9   H14  106.05  3.000
 49Y  H15  C9   C10  109.03  3.000
 49Y  H14  C9   C10  109.82  3.000
 49Y  H15  C9   C8   109.50  3.000
 49Y  H14  C9   C8   109.52  3.000
 49Y  C10  C9   C8   112.69  3.000
 49Y  H17  C10  H16  105.90  3.000
 49Y  H17  C10  C9   108.81  3.000
 49Y  H16  C10  C9   109.55  3.000
 49Y  H17  C10  C11  108.99  3.000
 49Y  H16  C10  C11  109.45  3.000
 49Y  C9   C10  C11  113.84  3.000
 49Y  H19  C12  H18  105.97  3.000
 49Y  H19  C12  C13  109.35  3.000
 49Y  H18  C12  C13  109.14  3.000
 49Y  H19  C12  C11  109.49  3.000
 49Y  H18  C12  C11  108.93  3.000
 49Y  C13  C12  C11  113.67  3.000
 49Y  H21  C13  H20  106.10  3.000
 49Y  H21  C13  C12  109.52  3.000
 49Y  H20  C13  C12  109.23  3.000
 49Y  H21  C13  C14  109.49  3.000
 49Y  H20  C13  C14  109.24  3.000
 49Y  C12  C13  C14  113.02  3.000
 49Y  H22  N2   C2   116.95  3.000
 49Y  H22  N2   CAA  118.06  3.000
 49Y  C2   N2   CAA  124.75  3.000
 49Y  H23  C3   O3   106.01  3.000
 49Y  H23  C3   C2   108.43  3.000
 49Y  O3   C3   C2   110.93  3.000
 49Y  H23  C3   C4   108.00  3.000
 49Y  C2   C3   C4   111.57  3.000
 49Y  O3   C3   C4   111.65  3.000
 49Y  H26  CCL  H25  107.57  3.000
 49Y  H26  CCL  H24  107.45  3.000
 49Y  H25  CCL  H24  107.61  3.000
 49Y  H26  CCL  CCK  111.09  3.000
 49Y  H25  CCL  CCK  111.69  3.000
 49Y  H24  CCL  CCK  111.24  3.000
 49Y  H28  CCK  H27  106.01  3.000
 49Y  H28  CCK  CCJ  109.34  3.000
 49Y  H27  CCK  CCJ  109.28  3.000
 49Y  H28  CCK  CCL  109.64  3.000
 49Y  H27  CCK  CCL  109.51  3.000
 49Y  CCJ  CCK  CCL  112.83  3.000
 49Y  H30  CCJ  H29  105.93  3.000
 49Y  H30  CCJ  CCI  109.31  3.000
 49Y  H29  CCJ  CCI  109.38  3.000
 49Y  H30  CCJ  CCK  109.22  3.000
 49Y  H29  CCJ  CCK  109.29  3.000
 49Y  CCI  CCJ  CCK  113.44  3.000
 49Y  H32  CCI  H31  105.97  3.000
 49Y  H32  CCI  CCH  109.42  3.000
 49Y  H31  CCI  CCH  109.30  3.000
 49Y  H32  CCI  CCJ  109.38  3.000
 49Y  H31  CCI  CCJ  109.30  3.000
 49Y  CCH  CCI  CCJ  113.22  3.000
 49Y  H34  CCH  H33  105.95  3.000
 49Y  H34  CCH  CCG  109.23  3.000
 49Y  H33  CCH  CCG  109.34  3.000
 49Y  H34  CCH  CCI  109.26  3.000
 49Y  H33  CCH  CCI  109.37  3.000
 49Y  CCG  CCH  CCI  113.41  3.000
 49Y  H36  CCG  H35  105.98  3.000
 49Y  H36  CCG  CCF  109.49  3.000
 49Y  H35  CCG  CCF  109.27  3.000
 49Y  H36  CCG  CCH  109.39  3.000
 49Y  H35  CCG  CCH  109.28  3.000
 49Y  CCF  CCG  CCH  113.19  3.000
 49Y  H38  CCF  H37  105.94  3.000
 49Y  H38  CCF  CCE  109.16  3.000
 49Y  H37  CCF  CCE  109.37  3.000
 49Y  H38  CCF  CCG  109.23  3.000
 49Y  H37  CCF  CCG  109.41  3.000
 49Y  CCE  CCF  CCG  113.46  3.000
 49Y  H40  CCE  H39  105.99  3.000
 49Y  H40  CCE  CCD  109.61  3.000
 49Y  H39  CCE  CCD  109.21  3.000
 49Y  H40  CCE  CCF  109.43  3.000
 49Y  H39  CCE  CCF  109.23  3.000
 49Y  CCD  CCE  CCF  113.12  3.000
 49Y  H42  CCD  H41  105.99  3.000
 49Y  H42  CCD  CCC  109.07  3.000
 49Y  H41  CCD  CCC  109.22  3.000
 49Y  H42  CCD  CCE  109.16  3.000
 49Y  H41  CCD  CCE  109.70  3.000
 49Y  CCC  CCD  CCE  113.44  3.000
 49Y  H45  CCB  CBZ  114.89  3.000
 49Y  H45  CCB  CCA  115.18  3.000
 49Y  CBZ  CCB  CCA   60.14  3.000
 49Y  H45  CCB  CCC  113.91  3.000
 49Y  CBZ  CCB  CCC  121.81  3.000
 49Y  CCA  CCB  CCC  120.67  3.000
 49Y  H47  CCA  H46  114.00  3.000
 49Y  H47  CCA  CBZ  118.07  3.000
 49Y  H46  CCA  CBZ  118.26  3.000
 49Y  H47  CCA  CCB  118.59  3.000
 49Y  H46  CCA  CCB  117.79  3.000
 49Y  CBZ  CCA  CCB   59.77  3.000
 49Y  H48  CBZ  CBY  114.44  3.000
 49Y  H48  CBZ  CCA  115.47  3.000
 49Y  CBY  CBZ  CCA  120.20  3.000
 49Y  H48  CBZ  CCB  115.85  3.000
 49Y  CCA  CBZ  CCB   60.09  3.000
 49Y  CBY  CBZ  CCB  120.22  3.000
 49Y  H50  CBY  H49  105.92  3.000
 49Y  H50  CBY  CAH  109.27  3.000
 49Y  H49  CBY  CAH  108.95  3.000
 49Y  H50  CBY  CBZ  109.32  3.000
 49Y  H49  CBY  CBZ  109.35  3.000
 49Y  CAH  CBY  CBZ  113.73  3.000
 49Y  H52  CAH  H51  106.10  3.000
 49Y  H52  CAH  CAG  109.86  3.000
 49Y  H51  CAH  CAG  109.42  3.000
 49Y  H52  CAH  CBY  109.53  3.000
 49Y  H51  CAH  CBY  109.49  3.000
 49Y  CAG  CAH  CBY  112.25  3.000
 49Y  H54  CAG  H53  106.12  3.000
 49Y  H54  CAG  CAF  109.06  3.000
 49Y  H53  CAG  CAF  109.34  3.000
 49Y  H54  CAG  CAH  109.34  3.000
 49Y  H53  CAG  CAH  109.40  3.000
 49Y  CAF  CAG  CAH  113.33  3.000
 49Y  H56  CAF  H55  106.46  3.000
 49Y  H56  CAF  CAE  109.21  3.000
 49Y  H55  CAF  CAE  110.98  3.000
 49Y  H56  CAF  CAG  108.85  3.000
 49Y  H55  CAF  CAG  109.34  3.000
 49Y  CAE  CAF  CAG  111.83  3.000
 49Y  H57  CAE  CAD  117.54  3.000
 49Y  H57  CAE  CAF  115.13  3.000
 49Y  CAD  CAE  CAF  127.30  3.000
 49Y  H58  CAD  CAC  114.99  3.000
 49Y  H58  CAD  CAE  117.71  3.000
 49Y  CAC  CAD  CAE  127.31  3.000
 49Y  H60  CAC  H59  106.75  3.000
 49Y  H60  CAC  CAB  109.20  3.000
 49Y  H59  CAC  CAB  108.79  3.000
 49Y  H60  CAC  CAD  111.58  3.000
 49Y  H59  CAC  CAD  109.27  3.000
 49Y  CAB  CAC  CAD  111.12  3.000
 49Y  H62  CAB  H61  106.23  3.000
 49Y  H62  CAB  CAA  107.61  3.000
 49Y  H61  CAB  CAA  110.94  3.000
 49Y  H62  CAB  CAC  109.79  3.000
 49Y  H61  CAB  CAC  109.88  3.000
 49Y  CAA  CAB  CAC  112.20  3.000
 49Y  OAA  CAA  CAB  122.04  3.000
 49Y  OAA  CAA  N2   123.19  3.000
 49Y  CAB  CAA  N2   114.77  3.000
 49Y  H63  C2   C1   107.69  3.000
 49Y  H63  C2   C3   108.78  3.000
 49Y  C1   C2   C3   113.39  3.000
 49Y  H63  C2   N2   107.68  3.000
 49Y  C1   C2   N2   109.58  3.000
 49Y  C3   C2   N2   109.55  3.000
 49Y  H65  C1   H64  107.53  3.000
 49Y  H65  C1   O1A  111.30  3.000
 49Y  H64  C1   O1A  110.79  3.000
 49Y  H65  C1   C2   108.35  3.000
 49Y  H64  C1   C2   111.15  3.000
 49Y  O1A  C1   C2   107.73  3.000
 49Y  C1A  O1A  C1   115.54  3.000
 49Y  H66  C1A  C2A  110.16  3.000
 49Y  H66  C1A  O6A  104.96  3.000
 49Y  C2A  C1A  O6A  110.06  3.000
 49Y  H66  C1A  O1A  110.76  3.000
 49Y  O6A  C1A  O1A  112.71  3.000
 49Y  C2A  C1A  O1A  108.18  3.000
 49Y  C5M  O6A  C1A  115.21  3.000
 49Y  H67  C5M  C4A  107.07  3.000
 49Y  H67  C5M  C6A  107.57  3.000
 49Y  C4A  C5M  C6A  112.06  3.000
 49Y  H67  C5M  O6A  110.52  3.000
 49Y  C6A  C5M  O6A  107.89  3.000
 49Y  C4A  C5M  O6A  111.66  3.000
 49Y  H69  C6A  H68  107.16  3.000
 49Y  H69  C6A  O5A  111.53  3.000
 49Y  H68  C6A  O5A  111.43  3.000
 49Y  H69  C6A  C5M  110.07  3.000
 49Y  H68  C6A  C5M  107.94  3.000
 49Y  O5A  C6A  C5M  108.65  3.000
 49Y  H70  O5A  C6A  108.12  3.000
 49Y  H71  C4A  C3A  108.30  3.000
 49Y  H71  C4A  O4A  110.93  3.000
 49Y  C3A  C4A  O4A  111.60  3.000
 49Y  H71  C4A  C5M  107.58  3.000
 49Y  O4A  C4A  C5M  109.02  3.000
 49Y  C3A  C4A  C5M  109.32  3.000
 49Y  H72  O4A  C4A  107.80  3.000
 49Y  H73  C3A  C2A  108.88  3.000
 49Y  H73  C3A  O3A  110.68  3.000
 49Y  C2A  C3A  O3A  111.87  3.000
 49Y  H73  C3A  C4A  107.92  3.000
 49Y  C2A  C3A  C4A  109.74  3.000
 49Y  O3A  C3A  C4A  107.67  3.000
 49Y  H74  O3A  C3A  108.30  3.000
 49Y  H75  C2A  O2A  110.95  3.000
 49Y  H75  C2A  C3A  108.47  3.000
 49Y  O2A  C2A  C3A  108.13  3.000
 49Y  H75  C2A  C1A  106.82  3.000
 49Y  C3A  C2A  C1A  109.76  3.000
 49Y  O2A  C2A  C1A  112.65  3.000
 49Y  H76  O2A  C2A  108.87  3.000
 49Y  H77  O3   C3   108.25  3.000
 49Y  H78  O4   C4   108.89  3.000
 49Y  H80  C15  H79  106.08  3.000
 49Y  H80  C15  C16  109.31  3.000
 49Y  H79  C15  C16  109.42  3.000
 49Y  H80  C15  C14  109.24  3.000
 49Y  H79  C15  C14  109.39  3.000
 49Y  C16  C15  C14  113.16  3.000
 49Y  H82  C16  H81  106.02  3.000
 49Y  H82  C16  C17  109.18  3.000
 49Y  H81  C16  C17  109.25  3.000
 49Y  H82  C16  C15  109.43  3.000
 49Y  H81  C16  C15  109.28  3.000
 49Y  C17  C16  C15  113.41  3.000
 49Y  H84  C17  H83  106.04  3.000
 49Y  H84  C17  C18  109.50  3.000
 49Y  H83  C17  C18  109.73  3.000
 49Y  H84  C17  C16  109.26  3.000
 49Y  H83  C17  C16  109.27  3.000
 49Y  C18  C17  C16  112.81  3.000
 49Y  H87  C18  H86  107.51  3.000
 49Y  H87  C18  H85  107.60  3.000
 49Y  H86  C18  H85  107.57  3.000
 49Y  H87  C18  C17  111.27  3.000
 49Y  H86  C18  C17  110.99  3.000
 49Y  H85  C18  C17  111.70  3.000
 49Y  H44  CCC  H43  106.14  3.000
 49Y  H44  CCC  CCB  109.75  3.000
 49Y  H43  CCC  CCB  109.23  3.000
 49Y  H44  CCC  CCD  109.60  3.000
 49Y  H43  CCC  CCD  109.37  3.000
 49Y  CCB  CCC  CCD  112.54  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
 49Y  CONST_01  C2   N2   CAA  CAB   180.00   0.0  0
 49Y  CONST_02  C2   N2   CAA  OAA     0.00   0.0  0
 49Y  CONST_03  H22  N2   CAA  CAB     0.00   0.0  0
 49Y  Var_01    CBZ  CCA  CCB  CCC  -111.47  30.0  1
 49Y  Var_02    CBY  CBZ  CCA  CCB  -109.70  30.0  1
 49Y  Var_03    CCA  CCB  CCC  CCD   -83.21  30.0  1
 49Y  Var_04    CAH  CBY  CBZ  CCB  -152.90  30.0  1
 49Y  Var_05    CCB  CCC  CCD  CCE  -175.91  30.0  1
 49Y  Var_06    CAG  CAH  CBY  CBZ  -177.68  30.0  3
 49Y  Var_07    H64  C1   O1A  C1A    73.19  30.0  3
 49Y  Var_08    CAC  CAD  CAE  CAF     1.96   0.0  2
 49Y  Var_09    C7   C6   C5   C4   -176.78  30.0  3
 49Y  Var_10    C17  C16  C15  C14  -179.93  30.0  2
 49Y  Var_11    C11  C12  C13  C14   176.74  30.0  3
 49Y  Var_12    C8   C7   C6   C5    173.30  30.0  1
 49Y  Var_13    C9   C8   C7   C6    178.44  30.0  1
 49Y  Var_14    C8   C9   C10  C11   178.82  30.0  3
 49Y  Var_15    C10  C9   C8   C7    172.68  30.0  1
 49Y  Var_16    C12  C11  C10  C9    173.40  30.0  2
 49Y  Var_17    C13  C12  C11  C10  -179.99  30.0  1
 49Y  Var_18    C15  C14  C13  C12  -179.66  30.0  1
 49Y  Var_19    C16  C15  C14  C13   178.78  30.0  2
 49Y  Var_20    CAC  CAB  CAA  N2    141.29  30.0  1
 49Y  Var_21    CCI  CCJ  CCK  CCL   179.86  30.0  3
 49Y  Var_22    CCH  CCI  CCJ  CCK  -179.25  30.0  1
 49Y  Var_23    CCG  CCH  CCI  CCJ   179.68  30.0  1
 49Y  Var_24    CCF  CCG  CCH  CCI  -179.03  30.0  1
 49Y  Var_25    CCE  CCF  CCG  CCH   179.30  30.0  3
 49Y  Var_26    CCD  CCE  CCF  CCG  -178.20  30.0  1
 49Y  Var_27    CCC  CCD  CCE  CCF   178.86  30.0  1
 49Y  Var_28    CAF  CAG  CAH  CBY  -179.32  30.0  1
 49Y  Var_29    CAE  CAF  CAG  CAH  -179.57  30.0  3
 49Y  Var_30    CAD  CAE  CAF  CAG   111.96  30.0  2
 49Y  Var_31    CAB  CAC  CAD  CAE   119.13  30.0  3
 49Y  Var_32    CAA  CAB  CAC  CAD   178.28  30.0  1
 49Y  Var_33    C18  C17  C16  C15   179.41  30.0  3
 49Y  Var_34    H24  CCL  CCK  CCJ    60.54  30.0  3
 49Y  Var_35    H85  C18  C17  C16   179.76  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
 49Y  chir_01  C4   O4   C5   C3   negativ
 49Y  chir_02  C3   O3   C4   C2   positiv
 49Y  chir_05  C2   C3   N2   C1   negativ
 49Y  chir_06  C1A  O1A  O6A  C2A  negativ
 49Y  chir_07  C5M  O6A  C6A  C4A  positiv
 49Y  chir_08  C4A  O4A  C5M  C3A  negativ
 49Y  chir_09  C3A  O3A  C2A  C4A  positiv
 49Y  chir_10  C2A  O2A  C1A  C3A  negativ
 49Y  chir_11  CCB  CCA  CBZ  CCC  both
 49Y  chir_12  CBZ  CBY  CCA  CCB  both

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
 49Y  plan-1  N2   0.020
 49Y  plan-1  CAB  0.020
 49Y  plan-1  CAA  0.020
 49Y  plan-1  OAA  0.020
 49Y  plan-1  C2   0.020
 49Y  plan-1  H22  0.020
 49Y  plan-2  CAF  0.020
 49Y  plan-2  CAE  0.020
 49Y  plan-2  CAD  0.020
 49Y  plan-2  CAC  0.020
 49Y  plan-2  H57  0.020
 49Y  plan-2  H58  0.020

