# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 15:59:25 2020
#   Inital geometry file: a 243 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 2Y3  2Y3  N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide  peptide  107  49  .  2022-07-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_2Y3
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
 2Y3  O1    O  O     0  -0.510  -4.8599   1.8231   1.4268
 2Y3  C1    C  C     0   0.772  -5.1225   1.4325   0.3091
 2Y3  O2    O  O2    0  -0.503  -6.2251   1.7209  -0.3793
 2Y3  C2    C  CT    0   0.188  -7.3279   2.4692   0.1959
 2Y3  C5    C  CH3   0  -0.669  -6.9100   3.8953   0.5348
 2Y3  C4    C  CH3   0  -0.668  -7.9067   1.7434   1.4047
 2Y3  C3    C  CH3   0  -0.659  -8.3561   2.4894  -0.9288
 2Y3  N1    N  NH1   0  -0.651  -4.3067   0.6511  -0.4371
 2Y3  C6    C  CH1   0  -0.219  -3.1401   0.0198   0.1098
 2Y3  C7    C  C     0   0.573  -1.9846   0.1226  -0.8788
 2Y3  O3    O  O     0  -0.476  -2.1630   0.0318  -2.0809
 2Y3  C8    C  CH2   0  -0.519  -3.3889  -1.4721   0.4208
 2Y3  C9    C  CR6   0   0.142  -4.5018  -1.6471   1.4124
 2Y3  C10   C  CR16  0  -0.306  -5.8142  -1.8329   0.9870
 2Y3  C11   C  CR16  0  -0.299  -4.2467  -1.5775   2.7799
 2Y3  C12   C  CR16  0  -0.231  -6.8497  -1.9435   1.9055
 2Y3  C13   C  CR16  0  -0.242  -5.2777  -1.6895   3.7012
 2Y3  C14   C  CR16  0  -0.268  -6.5847  -1.8694   3.2657
 2Y3  N2    N  NH1   0  -0.640  -0.7805   0.2614  -0.2993
 2Y3  C15   C  CH1   0  -0.209   0.4676   0.2401  -1.0115
 2Y3  C16   C  C     0   0.570   1.4584  -0.6267  -0.2352
 2Y3  O4    O  O     0  -0.481   1.3490  -0.7774   0.9713
 2Y3  C17   C  CH2   0  -0.527   1.0558   1.6574  -1.1847
 2Y3  C18   C  CR5   0   0.319   0.1313   2.5655  -1.9087
 2Y3  N3    N  NR15  0  -0.605  -0.9256   3.2033  -1.3209
 2Y3  C19   C  CR15  0  -0.257   0.0523   2.9157  -3.2284
 2Y3  C20   C  CR15  0   0.080  -1.5834   3.8870  -2.2781
 2Y3  N4    N  N     0  -0.444  -1.0169   3.7372  -3.4478
 2Y3  N5    N  NH1   0  -0.647   2.4475  -1.1385  -0.9808
 2Y3  O5    O  OH1   0  -0.657   5.2665  -0.7750  -1.6401
 2Y3  N6    N  NH1   0  -0.626   6.9794   1.4204   3.1755
 2Y3  O6    O  O     0  -0.499   4.8412   1.8759   2.6667
 2Y3  C21   C  CH1   0  -0.122   3.5098  -1.9928  -0.4760
 2Y3  C22   C  CH2   0  -0.420   3.6417  -3.2391  -1.3479
 2Y3  C23   C  CH1   0  -0.226   2.3625  -4.0615  -1.5032
 2Y3  C24   C  CH2   0  -0.430   1.7821  -4.5213  -0.1656
 2Y3  C25   C  CH2   0  -0.410   2.6210  -5.2713  -2.4040
 2Y3  C26   C  CH2   0  -0.426   0.5318  -5.3752  -0.3528
 2Y3  C27   C  CH2   0  -0.432   1.3713  -6.1246  -2.5955
 2Y3  C28   C  CH2   0  -0.428   0.7991  -6.5742  -1.2556
 2Y3  C29   C  CH1   0   0.051   4.8349  -1.2174  -0.3676
 2Y3  C30   C  CH2   0  -0.449   4.7396  -0.0967   0.6647
 2Y3  C31   C  CH1   0  -0.391   6.0829   0.4612   1.1457
 2Y3  C32   C  CH2   0  -0.410   6.9312   1.2504   0.1238
 2Y3  C33   C  CH1   0  -0.236   6.5739   2.7140  -0.1566
 2Y3  C34   C  CH3   0  -0.649   7.5868   3.2850  -1.1471
 2Y3  C35   C  CH3   0  -0.669   5.1554   2.9404  -0.6702
 2Y3  C36   C  C     0   0.571   5.8922   1.3087   2.3963
 2Y3  C37   C  CH3   0  -0.514   7.0107   2.2520   4.3545
 2Y3  H5    H  HCH3  0   0.233  -6.4596   4.3878  -0.3286
 2Y3  H5A   H  HCH3  0   0.232  -7.7945   4.4691   0.8155
 2Y3  H5B   H  HCH3  0   0.245  -6.2100   3.9391   1.3656
 2Y3  H4    H  HCH3  0   0.247  -7.2169   1.7134   2.2447
 2Y3  H4A   H  HCH3  0   0.231  -8.8133   2.2576   1.7260
 2Y3  H4B   H  HCH3  0   0.235  -8.1763   0.7173   1.1506
 2Y3  H3    H  HCH3  0   0.237  -8.6527   1.4793  -1.2146
 2Y3  H3A   H  HCH3  0   0.230  -9.2500   3.0194  -0.6002
 2Y3  H3B   H  HCH3  0   0.237  -7.9723   2.9995  -1.8136
 2Y3  HN1   H  HNH1  0   0.394  -4.6307   0.3329  -1.3375
 2Y3  H6    H  HCH1  0   0.288  -2.8861   0.5342   1.0376
 2Y3  H8    H  HCH2  0   0.264  -3.6255  -1.9896  -0.5125
 2Y3  H8A   H  HCH2  0   0.260  -2.4650  -1.9109   0.8057
 2Y3  H10   H  HCR6  0   0.245  -6.0291  -1.8998  -0.0730
 2Y3  H11   H  HCR6  0   0.244  -3.2293  -1.4365   3.1284
 2Y3  H12   H  HCR6  0   0.250  -7.8644  -2.0888   1.5575
 2Y3  H13   H  HCR6  0   0.251  -5.0617  -1.6381   4.7609
 2Y3  H14   H  HCR6  0   0.251  -7.3903  -1.9552   3.9834
 2Y3  HN2   H  HNH1  0   0.403  -0.7214   0.3030   0.7075
 2Y3  H15   H  HCH1  0   0.295   0.2887  -0.1825  -2.0019
 2Y3  H17   H  HCH2  0   0.273   1.3088   2.0653  -0.2016
 2Y3  H17A  H  HCH2  0   0.266   1.9882   1.5871  -1.7478
 2Y3  HN3   H  HNR5  0   0.411  -1.1656   3.1801  -0.3426
 2Y3  H19   H  HCR5  0   0.250   0.7146   2.6119  -4.0254
 2Y3  H20   H  HCR5  0   0.275  -2.4585   4.4814  -2.0646
 2Y3  HN5   H  HNH1  0   0.403   2.3887  -1.0225  -1.9816
 2Y3  HO5   H  HOH1  0   0.435   4.7426  -0.0076  -1.8929
 2Y3  H21   H  HCH1  0   0.262   3.2334  -2.2936   0.5350
 2Y3  H22   H  HCH2  0   0.231   4.0028  -2.9505  -2.3399
 2Y3  H22A  H  HCH2  0   0.227   4.4219  -3.8684  -0.9069
 2Y3  H23   H  HCH1  0   0.207   1.6068  -3.4383  -2.0003
 2Y3  H24   H  HCH2  0   0.205   2.5422  -5.1017   0.3727
 2Y3  H24A  H  HCH2  0   0.231   1.5384  -3.6659   0.4693
 2Y3  H25   H  HCH2  0   0.222   3.0005  -4.9366  -3.3739
 2Y3  H25A  H  HCH2  0   0.204   3.4118  -5.8845  -1.9553
 2Y3  H26   H  HCH2  0   0.224   0.1556  -5.7051   0.6188
 2Y3  H26A  H  HCH2  0   0.206  -0.2583  -4.7602  -0.7983
 2Y3  H27   H  HCH2  0   0.207   0.6152  -5.5404  -3.1314
 2Y3  H27A  H  HCH2  0   0.224   1.6001  -6.9890  -3.2241
 2Y3  H28   H  HCH2  0   0.206   1.5109  -7.2467  -0.7639
 2Y3  H28A  H  HCH2  0   0.224  -0.1188  -7.1481  -1.4067
 2Y3  H29   H  HCH1  0   0.230   5.5910  -1.9374  -0.0345
 2Y3  H30   H  HCH2  0   0.228   4.0922   0.6970   0.2888
 2Y3  H30A  H  HCH2  0   0.245   4.2188  -0.5042   1.5341
 2Y3  H31   H  HCH1  0   0.258   6.6912  -0.4046   1.4355
 2Y3  H32   H  HCH2  0   0.227   7.9659   1.2392   0.4801
 2Y3  H32A  H  HCH2  0   0.240   6.9428   0.6943  -0.8145
 2Y3  H33   H  HCH1  0   0.217   6.6802   3.2792   0.7766
 2Y3  H34   H  HCH3  0   0.213   7.5172   2.7806  -2.1142
 2Y3  H34A  H  HCH3  0   0.225   7.4148   4.3494  -1.3163
 2Y3  H34B  H  HCH3  0   0.223   8.6106   3.1676  -0.7868
 2Y3  H35   H  HCH3  0   0.201   4.9377   2.3133  -1.5385
 2Y3  H35A  H  HCH3  0   0.234   4.4054   2.7384   0.0934
 2Y3  H35B  H  HCH3  0   0.232   5.0236   3.9779  -0.9828
 2Y3  H55   H  HNH1  0   0.400   7.8173   0.9256   2.9194
 2Y3  H37   H  HCH3  0   0.234   6.7724   3.2905   4.1214
 2Y3  H37A  H  HCH3  0   0.235   6.3100   1.9044   5.1150
 2Y3  H58   H  HCH3  0   0.248   8.0121   2.2181   4.7738

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
 2Y3  N1   C6    single    1.435  0.020  1.435
 2Y3  N1   HN1   single    0.860  0.020  1.020
 2Y3  N2   C15   single    1.437  0.020  1.437
 2Y3  N2   HN2   single    0.860  0.020  1.020
 2Y3  N3   C18   aromatic  1.367  0.020  1.367
 2Y3  N3   HN3   single    0.860  0.020  1.020
 2Y3  O3   C7    double    1.219  0.020  1.219
 2Y3  N4   C20   aromatic  1.308  0.020  1.308
 2Y3  N4   C19   aromatic  1.366  0.020  1.366
 2Y3  C6   C7    single    1.524  0.020  1.524
 2Y3  C6   C8    single    1.544  0.020  1.544
 2Y3  C6   H6    single    0.970  0.020  1.090
 2Y3  C7   N2    single    1.343  0.020  1.343
 2Y3  C8   C9    single    1.501  0.020  1.501
 2Y3  C8   H8    single    0.970  0.020  1.090
 2Y3  C8   H8A   single    0.970  0.020  1.090
 2Y3  C9   C10   aromatic  1.392  0.020  1.392
 2Y3  C10  C12   aromatic  1.389  0.020  1.389
 2Y3  C10  H10   single    0.930  0.020  1.080
 2Y3  C11  C9    aromatic  1.393  0.020  1.393
 2Y3  C11  C13   aromatic  1.387  0.020  1.387
 2Y3  C11  H11   single    0.930  0.020  1.080
 2Y3  C12  H12   single    0.930  0.020  1.080
 2Y3  C13  C14   aromatic  1.389  0.020  1.389
 2Y3  C13  H13   single    0.930  0.020  1.080
 2Y3  C14  C12   aromatic  1.388  0.020  1.388
 2Y3  C14  H14   single    0.930  0.020  1.080
 2Y3  C15  C16   single    1.528  0.020  1.528
 2Y3  C15  H15   single    0.970  0.020  1.090
 2Y3  C16  O4    double    1.221  0.020  1.221
 2Y3  C16  N5    single    1.340  0.020  1.340
 2Y3  C17  C15   single    1.544  0.020  1.544
 2Y3  C17  H17   single    0.970  0.020  1.090
 2Y3  C17  H17A  single    0.970  0.020  1.090
 2Y3  C18  C17   single    1.484  0.020  1.484
 2Y3  C19  C18   aromatic  1.368  0.020  1.368
 2Y3  C19  H19   single    0.930  0.020  1.080
 2Y3  C20  N3    aromatic  1.348  0.020  1.348
 2Y3  C20  H20   single    0.930  0.020  1.080
 2Y3  C1   N1    single    1.354  0.020  1.354
 2Y3  C1   O1    double    1.213  0.020  1.213
 2Y3  C2   O2    single    1.452  0.020  1.452
 2Y3  C2   C5    single    1.524  0.020  1.524
 2Y3  O2   C1    single    1.331  0.020  1.331
 2Y3  C3   C2    single    1.524  0.020  1.524
 2Y3  C3   H3    single    0.970  0.020  1.090
 2Y3  C3   H3A   single    0.970  0.020  1.090
 2Y3  C3   H3B   single    0.970  0.020  1.090
 2Y3  C4   C2    single    1.524  0.020  1.524
 2Y3  C4   H4    single    0.970  0.020  1.090
 2Y3  C4   H4A   single    0.970  0.020  1.090
 2Y3  C4   H4B   single    0.970  0.020  1.090
 2Y3  C5   H5    single    0.970  0.020  1.090
 2Y3  C5   H5A   single    0.970  0.020  1.090
 2Y3  C5   H5B   single    0.970  0.020  1.090
 2Y3  N5   C21   single    1.454  0.020  1.454
 2Y3  N5   HN5   single    0.860  0.020  1.020
 2Y3  O5   C29   single    1.415  0.020  1.415
 2Y3  O5   HO5   single    0.850  0.020  0.980
 2Y3  N6   C37   single    1.443  0.020  1.443
 2Y3  O6   C36   double    1.225  0.020  1.225
 2Y3  C21  C29   single    1.539  0.020  1.539
 2Y3  C21  C22   single    1.527  0.020  1.527
 2Y3  C21  H21   single    0.970  0.020  1.090
 2Y3  C22  H22   single    0.970  0.020  1.090
 2Y3  C22  H22A  single    0.970  0.020  1.090
 2Y3  C23  C22   single    1.529  0.020  1.529
 2Y3  C23  C25   single    1.530  0.020  1.530
 2Y3  C23  C24   single    1.529  0.020  1.529
 2Y3  C23  H23   single    0.970  0.020  1.090
 2Y3  C24  H24   single    0.970  0.020  1.090
 2Y3  C24  H24A  single    0.970  0.020  1.090
 2Y3  C25  H25   single    0.970  0.020  1.090
 2Y3  C25  H25A  single    0.970  0.020  1.090
 2Y3  C26  C24   single    1.526  0.020  1.526
 2Y3  C26  C28   single    1.524  0.020  1.524
 2Y3  C26  H26   single    0.970  0.020  1.090
 2Y3  C26  H26A  single    0.970  0.020  1.090
 2Y3  C27  C25   single    1.525  0.020  1.525
 2Y3  C27  C28   single    1.525  0.020  1.525
 2Y3  C27  H27   single    0.970  0.020  1.090
 2Y3  C27  H27A  single    0.970  0.020  1.090
 2Y3  C28  H28   single    0.970  0.020  1.090
 2Y3  C28  H28A  single    0.970  0.020  1.090
 2Y3  C29  H29   single    0.970  0.020  1.090
 2Y3  C30  C29   single    1.527  0.020  1.527
 2Y3  C30  C31   single    1.532  0.020  1.532
 2Y3  C30  H30   single    0.970  0.020  1.090
 2Y3  C30  H30A  single    0.970  0.020  1.090
 2Y3  C31  C36   single    1.523  0.020  1.523
 2Y3  C31  H31   single    0.970  0.020  1.090
 2Y3  C32  C31   single    1.545  0.020  1.545
 2Y3  C32  C33   single    1.532  0.020  1.532
 2Y3  C32  H32   single    0.970  0.020  1.090
 2Y3  C32  H32A  single    0.970  0.020  1.090
 2Y3  C33  H33   single    0.970  0.020  1.090
 2Y3  C34  C33   single    1.527  0.020  1.527
 2Y3  C34  H34   single    0.970  0.020  1.090
 2Y3  C34  H34A  single    0.970  0.020  1.090
 2Y3  C34  H34B  single    0.970  0.020  1.090
 2Y3  C35  C33   single    1.526  0.020  1.526
 2Y3  C35  H35   single    0.970  0.020  1.090
 2Y3  C35  H35A  single    0.970  0.020  1.090
 2Y3  C35  H35B  single    0.970  0.020  1.090
 2Y3  C36  N6    single    1.342  0.020  1.342
 2Y3  N6   H55   single    0.860  0.020  1.020
 2Y3  C37  H37   single    0.970  0.020  1.090
 2Y3  C37  H37A  single    0.970  0.020  1.090
 2Y3  C37  H58   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
 2Y3  N1    C1   O2    109.82  3.000
 2Y3  O2    C1   O1    125.88  3.000
 2Y3  N1    C1   O1    124.29  3.000
 2Y3  C2    O2   C1    122.41  3.000
 2Y3  C3    C2   C4    109.60  3.000
 2Y3  C4    C2   C5    111.92  3.000
 2Y3  C3    C2   C5    109.68  3.000
 2Y3  C4    C2   O2    110.93  3.000
 2Y3  C3    C2   O2    103.12  3.000
 2Y3  C5    C2   O2    111.24  3.000
 2Y3  H5B   C5   H5A   107.71  3.000
 2Y3  H5B   C5   H5    108.70  3.000
 2Y3  H5A   C5   H5    107.51  3.000
 2Y3  H5B   C5   C2    112.59  3.000
 2Y3  H5A   C5   C2    109.09  3.000
 2Y3  H5    C5   C2    111.07  3.000
 2Y3  H4B   C4   H4A   107.86  3.000
 2Y3  H4B   C4   H4    108.11  3.000
 2Y3  H4A   C4   H4    108.23  3.000
 2Y3  H4B   C4   C2    110.91  3.000
 2Y3  H4A   C4   C2    108.95  3.000
 2Y3  H4    C4   C2    112.64  3.000
 2Y3  H3B   C3   H3A   107.80  3.000
 2Y3  H3B   C3   H3    108.43  3.000
 2Y3  H3A   C3   H3    107.83  3.000
 2Y3  H3B   C3   C2    111.55  3.000
 2Y3  H3A   C3   C2    109.71  3.000
 2Y3  H3    C3   C2    111.38  3.000
 2Y3  HN1   N1   C6    117.56  3.000
 2Y3  HN1   N1   C1    118.73  3.000
 2Y3  C6    N1   C1    122.26  3.000
 2Y3  H6    C6   C8    108.78  3.000
 2Y3  H6    C6   C7    110.08  3.000
 2Y3  C8    C6   C7    108.54  3.000
 2Y3  H6    C6   N1    107.82  3.000
 2Y3  C8    C6   N1    111.77  3.000
 2Y3  C7    C6   N1    109.84  3.000
 2Y3  N2    C7   O3    124.36  3.000
 2Y3  N2    C7   C6    113.99  3.000
 2Y3  O3    C7   C6    121.59  3.000
 2Y3  H8A   C8   H8    107.07  3.000
 2Y3  H8A   C8   C9    110.33  3.000
 2Y3  H8    C8   C9    110.39  3.000
 2Y3  H8A   C8   C6    108.82  3.000
 2Y3  H8    C8   C6    108.69  3.000
 2Y3  C9    C8   C6    111.42  3.000
 2Y3  C11   C9   C10   118.64  3.000
 2Y3  C11   C9   C8    120.47  3.000
 2Y3  C10   C9   C8    120.85  3.000
 2Y3  H10   C10  C12   119.62  3.000
 2Y3  H10   C10  C9    119.61  3.000
 2Y3  C12   C10  C9    120.76  3.000
 2Y3  H11   C11  C13   119.62  3.000
 2Y3  H11   C11  C9    119.59  3.000
 2Y3  C13   C11  C9    120.79  3.000
 2Y3  H12   C12  C14   120.08  3.000
 2Y3  C14   C12  C10   120.11  3.000
 2Y3  H12   C12  C10   119.80  3.000
 2Y3  H13   C13  C14   120.04  3.000
 2Y3  H13   C13  C11   119.87  3.000
 2Y3  C14   C13  C11   120.09  3.000
 2Y3  H14   C14  C13   120.17  3.000
 2Y3  H14   C14  C12   120.23  3.000
 2Y3  C13   C14  C12   119.59  3.000
 2Y3  HN2   N2   C15   116.37  3.000
 2Y3  HN2   N2   C7    119.14  3.000
 2Y3  C15   N2   C7    124.27  3.000
 2Y3  H15   C15  C17   108.42  3.000
 2Y3  C17   C15  C16   109.31  3.000
 2Y3  H15   C15  C16   110.34  3.000
 2Y3  C17   C15  N2    111.89  3.000
 2Y3  H15   C15  N2    108.24  3.000
 2Y3  C16   C15  N2    108.64  3.000
 2Y3  N5    C16  O4    124.66  3.000
 2Y3  N5    C16  C15   114.36  3.000
 2Y3  O4    C16  C15   120.93  3.000
 2Y3  H17A  C17  H17   106.86  3.000
 2Y3  H17A  C17  C18   108.66  3.000
 2Y3  H17   C17  C18   110.75  3.000
 2Y3  C18   C17  C15   112.27  3.000
 2Y3  H17A  C17  C15   108.91  3.000
 2Y3  H17   C17  C15   109.23  3.000
 2Y3  C19   C18  N3    104.52  3.000
 2Y3  C19   C18  C17   131.55  3.000
 2Y3  N3    C18  C17   123.86  3.000
 2Y3  HN3   N3   C20   125.80  3.000
 2Y3  C20   N3   C18   107.97  3.000
 2Y3  HN3   N3   C18   126.22  3.000
 2Y3  H19   C19  N4    122.05  3.000
 2Y3  H19   C19  C18   127.20  3.000
 2Y3  N4    C19  C18   110.74  3.000
 2Y3  H20   C20  N4    126.24  3.000
 2Y3  H20   C20  N3    122.32  3.000
 2Y3  N4    C20  N3    111.44  3.000
 2Y3  C20   N4   C19   105.32  3.000
 2Y3  HN5   N5   C21   117.04  3.000
 2Y3  HN5   N5   C16   117.69  3.000
 2Y3  C21   N5   C16   124.79  3.000
 2Y3  HO5   O5   C29   108.63  3.000
 2Y3  H55   N6   C37   118.25  3.000
 2Y3  H55   N6   C36   119.06  3.000
 2Y3  C37   N6   C36   122.67  3.000
 2Y3  H21   C21  C29   106.98  3.000
 2Y3  H21   C21  C22   109.04  3.000
 2Y3  C29   C21  C22   112.16  3.000
 2Y3  H21   C21  N5    107.39  3.000
 2Y3  C22   C21  N5    110.15  3.000
 2Y3  C29   C21  N5    110.95  3.000
 2Y3  H22A  C22  H22   106.35  3.000
 2Y3  H22A  C22  C23   109.14  3.000
 2Y3  H22   C22  C23   109.02  3.000
 2Y3  C23   C22  C21   115.14  3.000
 2Y3  H22A  C22  C21   107.50  3.000
 2Y3  H22   C22  C21   109.33  3.000
 2Y3  H23   C23  C25   107.36  3.000
 2Y3  H23   C23  C24   107.78  3.000
 2Y3  C25   C23  C24   109.96  3.000
 2Y3  H23   C23  C22   108.45  3.000
 2Y3  C24   C23  C22   112.99  3.000
 2Y3  C25   C23  C22   110.10  3.000
 2Y3  H24A  C24  H24   106.47  3.000
 2Y3  H24A  C24  C26   109.07  3.000
 2Y3  H24   C24  C26   109.38  3.000
 2Y3  C26   C24  C23   111.85  3.000
 2Y3  H24A  C24  C23   110.95  3.000
 2Y3  H24   C24  C23   108.98  3.000
 2Y3  H25A  C25  H25   106.48  3.000
 2Y3  H25A  C25  C27   109.23  3.000
 2Y3  H25   C25  C27   110.13  3.000
 2Y3  C27   C25  C23   112.20  3.000
 2Y3  H25A  C25  C23   108.84  3.000
 2Y3  H25   C25  C23   109.79  3.000
 2Y3  H26A  C26  H26   106.42  3.000
 2Y3  H26A  C26  C28   109.09  3.000
 2Y3  H26   C26  C28   110.45  3.000
 2Y3  H26A  C26  C24   109.06  3.000
 2Y3  H26   C26  C24   110.00  3.000
 2Y3  C28   C26  C24   111.66  3.000
 2Y3  H27A  C27  H27   106.56  3.000
 2Y3  H27A  C27  C28   110.53  3.000
 2Y3  H27   C27  C28   109.15  3.000
 2Y3  H27A  C27  C25   110.07  3.000
 2Y3  H27   C27  C25   109.18  3.000
 2Y3  C28   C27  C25   111.23  3.000
 2Y3  H28A  C28  H28   106.58  3.000
 2Y3  H28A  C28  C27   110.40  3.000
 2Y3  H28   C28  C27   109.36  3.000
 2Y3  H28A  C28  C26   110.34  3.000
 2Y3  H28   C28  C26   109.32  3.000
 2Y3  C27   C28  C26   110.75  3.000
 2Y3  H29   C29  C30   108.65  3.000
 2Y3  C30   C29  C21   111.33  3.000
 2Y3  H29   C29  C21   106.52  3.000
 2Y3  C30   C29  O5    113.44  3.000
 2Y3  H29   C29  O5    105.56  3.000
 2Y3  C21   C29  O5    110.91  3.000
 2Y3  H30A  C30  H30   105.23  3.000
 2Y3  H30A  C30  C31   107.70  3.000
 2Y3  H30   C30  C31   111.31  3.000
 2Y3  H30A  C30  C29   107.11  3.000
 2Y3  H30   C30  C29   109.76  3.000
 2Y3  C31   C30  C29   115.14  3.000
 2Y3  H31   C31  C36   106.96  3.000
 2Y3  H31   C31  C32   105.87  3.000
 2Y3  C36   C31  C32   109.13  3.000
 2Y3  C32   C31  C30   117.38  3.000
 2Y3  H31   C31  C30   106.36  3.000
 2Y3  C36   C31  C30   110.53  3.000
 2Y3  H32A  C32  H32   105.35  3.000
 2Y3  H32A  C32  C33   109.39  3.000
 2Y3  H32   C32  C33   106.85  3.000
 2Y3  H32A  C32  C31   108.32  3.000
 2Y3  H32   C32  C31   107.37  3.000
 2Y3  C33   C32  C31   118.74  3.000
 2Y3  H33   C33  C35   107.47  3.000
 2Y3  C35   C33  C34   110.05  3.000
 2Y3  H33   C33  C34   107.16  3.000
 2Y3  C35   C33  C32   114.84  3.000
 2Y3  C34   C33  C32   108.72  3.000
 2Y3  H33   C33  C32   108.30  3.000
 2Y3  H34B  C34  H34A  107.69  3.000
 2Y3  H34B  C34  H34   107.59  3.000
 2Y3  H34A  C34  H34   107.63  3.000
 2Y3  H34B  C34  C33   111.57  3.000
 2Y3  H34A  C34  C33   111.13  3.000
 2Y3  H34   C34  C33   111.05  3.000
 2Y3  H35B  C35  H35A  107.09  3.000
 2Y3  H35B  C35  H35   107.08  3.000
 2Y3  H35A  C35  H35   108.26  3.000
 2Y3  H35B  C35  C33   110.47  3.000
 2Y3  H35A  C35  C33   112.13  3.000
 2Y3  H35   C35  C33   111.57  3.000
 2Y3  C31   C36  O6    123.14  3.000
 2Y3  C31   C36  N6    114.94  3.000
 2Y3  O6    C36  N6    121.90  3.000
 2Y3  H58   C37  H37A  108.24  3.000
 2Y3  H58   C37  H37   108.28  3.000
 2Y3  H37A  C37  H37   108.19  3.000
 2Y3  H58   C37  N6    108.50  3.000
 2Y3  H37A  C37  N6    111.84  3.000
 2Y3  H37   C37  N6    111.67  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
 2Y3  CONST_01  C14  C12  C10  C9     0.00   0.0  0
 2Y3  CONST_02  C14  C13  C11  C9     0.00   0.0  0
 2Y3  CONST_03  C13  C11  C9   C10    0.00   0.0  0
 2Y3  CONST_04  C13  C14  C12  C10    0.00   0.0  0
 2Y3  CONST_05  C12  C10  C9   C11    0.00   0.0  0
 2Y3  CONST_06  C12  C14  C13  C11    0.00   0.0  0
 2Y3  CONST_07  N4   C20  N3   C18    0.00   0.0  0
 2Y3  CONST_08  C20  N4   C19  C18    0.00   0.0  0
 2Y3  CONST_09  N4   C19  C18  N3     0.00   0.0  0
 2Y3  CONST_10  C19  N4   C20  N3     0.00   0.0  0
 2Y3  CONST_11  C20  N3   C18  C19    0.00   0.0  0
 2Y3  CONST_12  C12  C10  C9   C8   180.00   0.0  0
 2Y3  CONST_13  C13  C11  C9   C8   180.00   0.0  0
 2Y3  CONST_14  C20  N3   C18  C17  180.00   0.0  0
 2Y3  CONST_15  N4   C19  C18  C17  180.00   0.0  0
 2Y3  CONST_16  H12  C12  C10  C9   180.00   0.0  0
 2Y3  CONST_17  H13  C13  C11  C9   180.00   0.0  0
 2Y3  CONST_18  H11  C11  C9   C10  180.00   0.0  0
 2Y3  CONST_19  H14  C14  C12  C10  180.00   0.0  0
 2Y3  CONST_20  H10  C10  C9   C11  180.00   0.0  0
 2Y3  CONST_21  H20  C20  N3   C18  180.00   0.0  0
 2Y3  CONST_22  H19  C19  C18  N3   180.00   0.0  0
 2Y3  CONST_23  HN3  N3   C18  C19  180.00   0.0  0
 2Y3  CONST_24  C15  N2   C7   C6   180.00   0.0  0
 2Y3  CONST_25  C15  N2   C7   O3     0.00   0.0  0
 2Y3  CONST_26  C21  N5   C16  C15  180.00   0.0  0
 2Y3  CONST_27  C21  N5   C16  O4     0.00   0.0  0
 2Y3  CONST_28  C37  N6   C36  O6     0.00   0.0  0
 2Y3  CONST_29  C37  N6   C36  C31  180.00   0.0  0
 2Y3  CONST_30  HN2  N2   C7   C6     0.00   0.0  0
 2Y3  CONST_31  HN5  N5   C16  C15    0.00   0.0  0
 2Y3  CONST_32  H55  N6   C36  O6   180.00   0.0  0
 2Y3  Var_01    C28  C27  C25  C23  -55.86  30.0  1
 2Y3  Var_02    C28  C26  C24  C23   55.75  30.0  1
 2Y3  Var_03    C27  C28  C26  C24  -55.23  30.0  1
 2Y3  Var_04    C26  C28  C27  C25   55.08  30.0  1
 2Y3  Var_05    C10  C9   C8   C6    92.30  30.0  2
 2Y3  Var_06    N3   C18  C17  C15   80.59  30.0  2
 2Y3  Var_07    C6   N1   C1   O1    10.75  30.0  2
 2Y3  Var_08    C5   C2   O2   C1    64.93  30.0  2
 2Y3  Var_09    N1   C1   O2   C2   175.73  30.0  3
 2Y3  Var_10    C34  C33  C32  C31  177.60  30.0  3
 2Y3  Var_11    H5   C5   C2   O2    52.90  30.0  3
 2Y3  Var_12    H3   C3   C2   O2    59.71  30.0  3
 2Y3  Var_13    H4   C4   C2   O2    67.67  30.0  3
 2Y3  Var_14    H34  C34  C33  C32   64.59  30.0  3
 2Y3  Var_15    H35  C35  C33  C32  -52.77  30.0  3
 2Y3  Var_16    H37  C37  N6   C36  -57.44  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
 2Y3  chir_01  C6   N1   C7   C8   positiv
 2Y3  chir_02  C15  N2   C17  C16  negativ
 2Y3  chir_03  C21  N5   C29  C22  positiv
 2Y3  chir_04  C23  C22  C25  C24  negativ
 2Y3  chir_05  C29  O5   C30  C21  negativ
 2Y3  chir_06  C31  C32  C36  C30  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
 2Y3  plan-1  C17  0.020
 2Y3  plan-1  C18  0.020
 2Y3  plan-1  N3   0.020
 2Y3  plan-1  C19  0.020
 2Y3  plan-1  C20  0.020
 2Y3  plan-1  N4   0.020
 2Y3  plan-1  HN3  0.020
 2Y3  plan-1  H19  0.020
 2Y3  plan-1  H20  0.020
 2Y3  plan-2  O1   0.020
 2Y3  plan-2  C1   0.020
 2Y3  plan-2  O2   0.020
 2Y3  plan-2  N1   0.020
 2Y3  plan-3  C8   0.020
 2Y3  plan-3  C9   0.020
 2Y3  plan-3  C10  0.020
 2Y3  plan-3  C11  0.020
 2Y3  plan-3  C12  0.020
 2Y3  plan-3  C13  0.020
 2Y3  plan-3  C14  0.020
 2Y3  plan-3  H10  0.020
 2Y3  plan-3  H11  0.020
 2Y3  plan-3  H12  0.020
 2Y3  plan-3  H13  0.020
 2Y3  plan-3  H14  0.020
 2Y3  plan-4  C6   0.020
 2Y3  plan-4  C7   0.020
 2Y3  plan-4  O3   0.020
 2Y3  plan-4  N2   0.020
 2Y3  plan-4  C15  0.020
 2Y3  plan-4  HN2  0.020
 2Y3  plan-5  C15  0.020
 2Y3  plan-5  C16  0.020
 2Y3  plan-5  O4   0.020
 2Y3  plan-5  N5   0.020
 2Y3  plan-5  C21  0.020
 2Y3  plan-5  HN5  0.020
 2Y3  plan-6  N6   0.020
 2Y3  plan-6  O6   0.020
 2Y3  plan-6  C31  0.020
 2Y3  plan-6  C36  0.020
 2Y3  plan-6  C37  0.020
 2Y3  plan-6  H55  0.020

