# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 21:42:25 2020
#   Inital geometry file: a 233 line input string
#   Ligand name: methyl [(1S)-1-({2-[(3S)-3-benzyl-3-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-4-oxobutyl]-2-(4-pyridin-2-ylbenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(cc4)c5ccccn5)C(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
 5AH  5AH  'methyl [(1S)-1-({2-[(3S)-3-benzyl-3-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-4-oxobutyl]-2-(4-pyridin-2-ylbenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)'  ligand  98  51  .  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_5AH
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
 5AH  C1    C  CH3   0  -0.669   0.2742  -1.7433  -2.6631
 5AH  C2    C  CR16  0  -0.080   9.4862   0.5071   0.7878
 5AH  N3    N  N     0  -0.424   8.2764   1.0384   0.6752
 5AH  C4    C  CR6   0   0.208   7.2342   0.3715   1.1700
 5AH  C5    C  CR16  0  -0.321   7.3831  -0.8697   1.7893
 5AH  C6    C  CR16  0  -0.160   8.6498  -1.4144   1.9077
 5AH  C7    C  CR16  0  -0.323   9.7327  -0.7135   1.3977
 5AH  C8    C  CT    0   0.108  -2.7554   1.1579  -0.1281
 5AH  C9    C  CH2   0  -0.506  -1.2994   0.8380   0.2223
 5AH  C10   C  CH2   0  -0.267  -0.3398   2.0070   0.0569
 5AH  O11   O  OH1   0  -0.663  -3.2335   2.2627   0.6067
 5AH  C12   C  CH2   0  -0.520  -2.9138   1.5034  -1.6225
 5AH  C13   C  CR6   0   0.111  -4.3447   1.6269  -2.0685
 5AH  C14   C  CR16  0  -0.298  -5.0644   2.8026  -1.8600
 5AH  C15   C  CR16  0  -0.251  -6.3927   2.9019  -2.2527
 5AH  C16   C  CR16  0  -0.289  -7.0254   1.8236  -2.8615
 5AH  C17   C  CR16  0  -0.252  -6.3154   0.6498  -3.0820
 5AH  C18   C  CR16  0  -0.292  -4.9867   0.5561  -2.6880
 5AH  C19   C  C     0   0.561  -3.5958  -0.1060   0.1342
 5AH  N20   N  NH1   0  -0.637  -4.7194   0.0934   0.8371
 5AH  C21   C  CR15  0  -0.132  -5.6813  -0.9290   1.1375
 5AH  C22   C  CR15  0  -0.001  -7.0198  -0.7823   0.3645
 5AH  O23   O  OH1   0  -0.667  -7.3989   0.5699   0.2644
 5AH  C24   C  CH2   0  -0.508  -8.0277  -1.4953   1.2696
 5AH  C25   C  CR56  0   0.093  -7.4772  -1.2667   2.6498
 5AH  C26   C  CR16  0  -0.336  -8.1076  -1.3524   3.8801
 5AH  C27   C  CR16  0  -0.257  -7.3708  -1.0952   5.0333
 5AH  C28   C  CR16  0  -0.262  -6.0235  -0.7591   4.9540
 5AH  C29   C  CR16  0  -0.322  -5.3903  -0.6782   3.7170
 5AH  C30   C  CR56  0   0.108  -6.1291  -0.9351   2.5757
 5AH  O31   O  O     0  -0.485  -3.2408  -1.1910  -0.3020
 5AH  N32   N  NT    0  -0.279   1.0329   1.5664   0.2609
 5AH  C33   C  CH2   0  -0.349   1.9748   2.6695   0.4427
 5AH  C34   C  CR6   0   0.077   3.3616   2.1344   0.6619
 5AH  C35   C  CR16  0  -0.285   4.3661   2.3359  -0.2768
 5AH  C36   C  CR16  0  -0.275   5.6257   1.7823  -0.1038
 5AH  C37   C  CR6   0   0.079   5.9029   0.9896   1.0069
 5AH  C38   C  CR16  0  -0.306   4.8966   0.7963   1.9548
 5AH  C39   C  CR16  0  -0.237   3.6467   1.3643   1.7858
 5AH  N40   N  NH1   0  -0.516   1.4546   0.7432  -0.7622
 5AH  C41   C  C     0   0.593   1.9120  -0.5030  -0.5258
 5AH  C42   C  CH1   0  -0.179   2.5399  -1.1697  -1.7486
 5AH  N51   N  NH1   0  -0.656   3.8539  -1.6185  -1.3575
 5AH  C43   C  C     0   0.766   4.9885  -1.1605  -1.9244
 5AH  O44   O  O2    0  -0.476   6.0573  -1.6517  -1.2931
 5AH  C45   C  CH3   0  -0.420   7.3315  -1.2839  -1.8056
 5AH  O46   O  O     0  -0.519   5.0499  -0.4251  -2.8877
 5AH  C47   C  CT    0  -0.088   1.6673  -2.2971  -2.3559
 5AH  C48   C  CH3   0  -0.651   1.5402  -3.5055  -1.4268
 5AH  C49   C  CH3   0  -0.644   2.3187  -2.7441  -3.6665
 5AH  H11C  H  HCH3  0   0.230   0.3198  -0.8537  -3.2962
 5AH  H12C  H  HCH3  0   0.240  -0.3179  -2.4923  -3.1917
 5AH  H13C  H  HCH3  0   0.237  -0.2797  -1.4818  -1.7595
 5AH  H2    H  HCR6  0   0.261  10.3052   1.0846   0.3728
 5AH  H7    H  HCR6  0   0.270  10.7402  -1.0995   1.4659
 5AH  H5    H  HCR6  0   0.267   6.5202  -1.4084   2.1560
 5AH  H6    H  HCR6  0   0.273   8.7889  -2.3771   2.3819
 5AH  H91C  H  HCH2  0   0.255  -1.2417   0.4861   1.2578
 5AH  H92C  H  HCH2  0   0.267  -0.9765   0.0037  -0.3996
 5AH  H11   H  HOH1  0   0.459  -2.8995   2.2145   1.5097
 5AH  H121  H  HCH2  0   0.271  -2.3889   2.4402  -1.8195
 5AH  H122  H  HCH2  0   0.262  -2.4097   0.7315  -2.2068
 5AH  H101  H  HCH2  0   0.220  -0.4542   2.4875  -0.9253
 5AH  H102  H  HCH2  0   0.246  -0.5425   2.7728   0.8069
 5AH  H14   H  HCR6  0   0.250  -4.5823   3.6517  -1.3931
 5AH  H18   H  HCR6  0   0.252  -4.4415  -0.3631  -2.8648
 5AH  H15   H  HCR6  0   0.259  -6.9362   3.8223  -2.0818
 5AH  H16   H  HCR6  0   0.261  -8.0611   1.9013  -3.1655
 5AH  H17   H  HCR6  0   0.260  -6.7955  -0.1943  -3.5600
 5AH  H20   H  HNH1  0   0.397  -4.9337   1.0400   1.1124
 5AH  H21   H  HCR5  0   0.281  -5.2369  -1.8953   0.8841
 5AH  H22   H  HCR5  0   0.232  -6.9536  -1.2457  -0.6250
 5AH  H23   H  HOH1  0   0.456  -6.9127   0.9703  -0.4640
 5AH  H241  H  HCH2  0   0.261  -9.0443  -1.1260   1.1264
 5AH  H242  H  HCH2  0   0.262  -8.0395  -2.5644   1.0379
 5AH  H26   H  HCR6  0   0.249  -9.1589  -1.6041   3.9503
 5AH  H27   H  HCR6  0   0.254  -7.8528  -1.1523   6.0010
 5AH  H28   H  HCR6  0   0.254  -5.4660  -0.5555   5.8592
 5AH  H29   H  HCR6  0   0.246  -4.3414  -0.4142   3.6527
 5AH  H331  H  HCH2  0   0.229   1.9694   3.3555  -0.4175
 5AH  H332  H  HCH2  0   0.263   1.6375   3.2400   1.3108
 5AH  H40   H  HNH1  0   0.390   1.5794   1.1498  -1.6828
 5AH  H35   H  HCR6  0   0.248   4.1608   2.9263  -1.1620
 5AH  H39   H  HCR6  0   0.244   2.8791   1.1997   2.5312
 5AH  H36   H  HCR6  0   0.247   6.3923   1.9503  -0.8490
 5AH  H38   H  HCR6  0   0.249   5.0929   0.2087   2.8431
 5AH  H42   H  HCH1  0   0.272   2.6803  -0.4220  -2.5322
 5AH  H51   H  HNH1  0   0.396   3.9303  -2.1600  -0.5103
 5AH  H451  H  HCH3  0   0.243   8.0617  -1.7371  -1.1406
 5AH  H452  H  HCH3  0   0.240   7.4834  -1.6650  -2.8162
 5AH  H453  H  HCH3  0   0.231   7.4730  -0.2039  -1.8053
 5AH  H481  H  HCH3  0   0.228   0.9529  -4.2826  -1.9191
 5AH  H482  H  HCH3  0   0.224   2.5133  -3.9393  -1.1897
 5AH  H483  H  HCH3  0   0.236   1.0432  -3.2574  -0.4902
 5AH  H491  H  HCH3  0   0.226   2.3896  -1.9211  -4.3809
 5AH  H492  H  HCH3  0   0.232   3.3228  -3.1392  -3.5067
 5AH  H493  H  HCH3  0   0.231   1.7235  -3.5342  -4.1281
 5AH  O50   O  O     0  -0.463   1.8589  -1.0582   0.5546

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
 5AH  C1   C47   single    1.530  0.020  1.530
 5AH  C2   N3    aromatic  1.326  0.020  1.326
 5AH  C2   C7    aromatic  1.387  0.020  1.387
 5AH  N3   C4    aromatic  1.333  0.020  1.333
 5AH  C4   C5    aromatic  1.395  0.020  1.395
 5AH  C4   C37   single    1.477  0.020  1.477
 5AH  C5   C6    aromatic  1.384  0.020  1.384
 5AH  C6   C7    aromatic  1.387  0.020  1.387
 5AH  C8   C9    single    1.531  0.020  1.531
 5AH  C8   O11   single    1.410  0.020  1.410
 5AH  C8   C12   single    1.542  0.020  1.542
 5AH  C8   C19   single    1.540  0.020  1.540
 5AH  C9   C10   single    1.521  0.020  1.521
 5AH  C10  N32   single    1.456  0.020  1.456
 5AH  C12  C13   single    1.504  0.020  1.504
 5AH  C13  C14   aromatic  1.394  0.020  1.394
 5AH  C13  C18   aromatic  1.394  0.020  1.394
 5AH  C14  C15   aromatic  1.389  0.020  1.389
 5AH  C15  C16   aromatic  1.391  0.020  1.391
 5AH  C16  C17   aromatic  1.389  0.020  1.389
 5AH  C17  C18   aromatic  1.389  0.020  1.389
 5AH  C19  N20   single    1.340  0.020  1.340
 5AH  C19  O31   double    1.222  0.020  1.222
 5AH  N20  C21   single    1.436  0.020  1.436
 5AH  C21  C22   single    1.553  0.020  1.553
 5AH  C21  C30   single    1.506  0.020  1.506
 5AH  C22  O23   single    1.408  0.020  1.408
 5AH  C22  C24   single    1.531  0.020  1.531
 5AH  C24  C25   single    1.503  0.020  1.503
 5AH  C25  C26   aromatic  1.385  0.020  1.385
 5AH  C25  C30   aromatic  1.390  0.020  1.390
 5AH  C26  C27   aromatic  1.392  0.020  1.392
 5AH  C27  C28   aromatic  1.391  0.020  1.391
 5AH  C28  C29   aromatic  1.392  0.020  1.392
 5AH  C29  C30   aromatic  1.384  0.020  1.384
 5AH  N32  C33   single    1.462  0.020  1.462
 5AH  N32  N40   single    1.379  0.020  1.379
 5AH  C33  C34   single    1.503  0.020  1.503
 5AH  C34  C35   aromatic  1.390  0.020  1.390
 5AH  C34  C39   aromatic  1.392  0.020  1.392
 5AH  C35  C36   aromatic  1.387  0.020  1.387
 5AH  C36  C37   aromatic  1.392  0.020  1.392
 5AH  C37  C38   aromatic  1.396  0.020  1.396
 5AH  C38  C39   aromatic  1.383  0.020  1.383
 5AH  N40  C41   single    1.348  0.020  1.348
 5AH  C41  C42   single    1.528  0.020  1.528
 5AH  C41  O50   double    1.216  0.020  1.216
 5AH  C42  N51   single    1.443  0.020  1.443
 5AH  C42  C47   single    1.550  0.020  1.550
 5AH  N51  C43   single    1.349  0.020  1.349
 5AH  C43  O44   single    1.335  0.020  1.335
 5AH  C43  O46   double    1.214  0.020  1.214
 5AH  O44  C45   single    1.422  0.020  1.422
 5AH  C47  C48   single    1.530  0.020  1.530
 5AH  C47  C49   single    1.530  0.020  1.530
 5AH  C1   H11C  single    0.970  0.020  1.090
 5AH  C1   H12C  single    0.970  0.020  1.090
 5AH  C1   H13C  single    0.970  0.020  1.090
 5AH  C2   H2    single    0.930  0.020  1.080
 5AH  C7   H7    single    0.930  0.020  1.080
 5AH  C5   H5    single    0.930  0.020  1.080
 5AH  C6   H6    single    0.930  0.020  1.080
 5AH  C9   H91C  single    0.970  0.020  1.090
 5AH  C9   H92C  single    0.970  0.020  1.090
 5AH  O11  H11   single    0.850  0.020  0.980
 5AH  C12  H121  single    0.970  0.020  1.090
 5AH  C12  H122  single    0.970  0.020  1.090
 5AH  C10  H101  single    0.970  0.020  1.090
 5AH  C10  H102  single    0.970  0.020  1.090
 5AH  C14  H14   single    0.930  0.020  1.080
 5AH  C18  H18   single    0.930  0.020  1.080
 5AH  C15  H15   single    0.930  0.020  1.080
 5AH  C16  H16   single    0.930  0.020  1.080
 5AH  C17  H17   single    0.930  0.020  1.080
 5AH  N20  H20   single    0.860  0.020  1.020
 5AH  C21  H21   single    0.970  0.020  1.090
 5AH  C22  H22   single    0.970  0.020  1.090
 5AH  O23  H23   single    0.850  0.020  0.980
 5AH  C24  H241  single    0.970  0.020  1.090
 5AH  C24  H242  single    0.970  0.020  1.090
 5AH  C26  H26   single    0.930  0.020  1.080
 5AH  C27  H27   single    0.930  0.020  1.080
 5AH  C28  H28   single    0.930  0.020  1.080
 5AH  C29  H29   single    0.930  0.020  1.080
 5AH  C33  H331  single    0.970  0.020  1.090
 5AH  C33  H332  single    0.970  0.020  1.090
 5AH  N40  H40   single    0.860  0.020  1.020
 5AH  C35  H35   single    0.930  0.020  1.080
 5AH  C39  H39   single    0.930  0.020  1.080
 5AH  C36  H36   single    0.930  0.020  1.080
 5AH  C38  H38   single    0.930  0.020  1.080
 5AH  C42  H42   single    0.970  0.020  1.090
 5AH  N51  H51   single    0.860  0.020  1.020
 5AH  C45  H451  single    0.970  0.020  1.090
 5AH  C45  H452  single    0.970  0.020  1.090
 5AH  C45  H453  single    0.970  0.020  1.090
 5AH  C48  H481  single    0.970  0.020  1.090
 5AH  C48  H482  single    0.970  0.020  1.090
 5AH  C48  H483  single    0.970  0.020  1.090
 5AH  C49  H491  single    0.970  0.020  1.090
 5AH  C49  H492  single    0.970  0.020  1.090
 5AH  C49  H493  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
 5AH  H13C  C1   H12C  106.86  3.000
 5AH  H13C  C1   H11C  107.80  3.000
 5AH  H12C  C1   H11C  107.51  3.000
 5AH  H13C  C1   C47   112.48  3.000
 5AH  H12C  C1   C47   110.04  3.000
 5AH  H11C  C1   C47   111.90  3.000
 5AH  H2    C2   C7    120.18  3.000
 5AH  H2    C2   N3    116.30  3.000
 5AH  C7    C2   N3    123.52  3.000
 5AH  C4    N3   C2    118.78  3.000
 5AH  C37   C4   C5    121.17  3.000
 5AH  C37   C4   N3    117.04  3.000
 5AH  C5    C4   N3    121.78  3.000
 5AH  H5    C5   C6    120.36  3.000
 5AH  H5    C5   C4    120.57  3.000
 5AH  C6    C5   C4    119.06  3.000
 5AH  H6    C6   C7    120.68  3.000
 5AH  H6    C6   C5    120.35  3.000
 5AH  C7    C6   C5    118.97  3.000
 5AH  H7    C7   C6    121.60  3.000
 5AH  H7    C7   C2    120.52  3.000
 5AH  C6    C7   C2    117.89  3.000
 5AH  C19   C8   C12   107.03  3.000
 5AH  C19   C8   O11   111.66  3.000
 5AH  C12   C8   O11   107.13  3.000
 5AH  C19   C8   C9    107.96  3.000
 5AH  C12   C8   C9    111.48  3.000
 5AH  O11   C8   C9    111.52  3.000
 5AH  H92C  C9   H91C  106.15  3.000
 5AH  H92C  C9   C10   109.84  3.000
 5AH  H91C  C9   C10   108.45  3.000
 5AH  H92C  C9   C8    108.13  3.000
 5AH  H91C  C9   C8    109.48  3.000
 5AH  C10   C9   C8    114.47  3.000
 5AH  H102  C10  H101  106.75  3.000
 5AH  H102  C10  N32   106.93  3.000
 5AH  H101  C10  N32   110.83  3.000
 5AH  H102  C10  C9    110.33  3.000
 5AH  H101  C10  C9    111.55  3.000
 5AH  N32   C10  C9    110.30  3.000
 5AH  H11   O11  C8    109.35  3.000
 5AH  H122  C12  H121  106.74  3.000
 5AH  H122  C12  C13   109.80  3.000
 5AH  H121  C12  C13   109.48  3.000
 5AH  H122  C12  C8    108.23  3.000
 5AH  H121  C12  C8    108.52  3.000
 5AH  C13   C12  C8    113.80  3.000
 5AH  C18   C13  C14   118.46  3.000
 5AH  C18   C13  C12   120.47  3.000
 5AH  C14   C13  C12   121.07  3.000
 5AH  H14   C14  C15   119.47  3.000
 5AH  H14   C14  C13   119.74  3.000
 5AH  C15   C14  C13   120.78  3.000
 5AH  H15   C15  C16   120.00  3.000
 5AH  H15   C15  C14   119.76  3.000
 5AH  C16   C15  C14   120.24  3.000
 5AH  H16   C16  C17   120.34  3.000
 5AH  H16   C16  C15   120.19  3.000
 5AH  C17   C16  C15   119.48  3.000
 5AH  H17   C17  C18   119.80  3.000
 5AH  H17   C17  C16   120.15  3.000
 5AH  C18   C17  C16   120.05  3.000
 5AH  H18   C18  C17   119.50  3.000
 5AH  H18   C18  C13   119.51  3.000
 5AH  C17   C18  C13   120.99  3.000
 5AH  O31   C19  N20   124.25  3.000
 5AH  O31   C19  C8    120.61  3.000
 5AH  N20   C19  C8    115.13  3.000
 5AH  H20   N20  C21   117.96  3.000
 5AH  H20   N20  C19   117.44  3.000
 5AH  C21   N20  C19   124.44  3.000
 5AH  H21   C21  C30   109.79  3.000
 5AH  H21   C21  C22   108.57  3.000
 5AH  C30   C21  C22   102.68  3.000
 5AH  H21   C21  N20   107.97  3.000
 5AH  C30   C21  N20   113.70  3.000
 5AH  C22   C21  N20   113.97  3.000
 5AH  H22   C22  C24   112.15  3.000
 5AH  H22   C22  O23   111.01  3.000
 5AH  C24   C22  O23   108.19  3.000
 5AH  H22   C22  C21   110.97  3.000
 5AH  C24   C22  C21   103.25  3.000
 5AH  O23   C22  C21   110.99  3.000
 5AH  H23   O23  C22   108.50  3.000
 5AH  H242  C24  H241  107.04  3.000
 5AH  H242  C24  C25   110.31  3.000
 5AH  H241  C24  C25   114.21  3.000
 5AH  H242  C24  C22   109.70  3.000
 5AH  H241  C24  C22   112.22  3.000
 5AH  C25   C24  C22   103.35  3.000
 5AH  C30   C25  C26   120.23  3.000
 5AH  C30   C25  C24   110.02  3.000
 5AH  C26   C25  C24   129.75  3.000
 5AH  H26   C26  C27   120.18  3.000
 5AH  H26   C26  C25   120.91  3.000
 5AH  C27   C26  C25   118.91  3.000
 5AH  H27   C27  C28   119.67  3.000
 5AH  H27   C27  C26   119.67  3.000
 5AH  C28   C27  C26   120.66  3.000
 5AH  H28   C28  C29   119.87  3.000
 5AH  H28   C28  C27   119.78  3.000
 5AH  C29   C28  C27   120.35  3.000
 5AH  H29   C29  C30   120.87  3.000
 5AH  H29   C29  C28   120.48  3.000
 5AH  C30   C29  C28   118.65  3.000
 5AH  C29   C30  C25   121.20  3.000
 5AH  C29   C30  C21   128.91  3.000
 5AH  C25   C30  C21   109.89  3.000
 5AH  N40   N32  C33   110.23  3.000
 5AH  N40   N32  C10   111.40  3.000
 5AH  C33   N32  C10   113.36  3.000
 5AH  H332  C33  H331  107.12  3.000
 5AH  H332  C33  C34   110.80  3.000
 5AH  H331  C33  C34   109.91  3.000
 5AH  H332  C33  N32   107.10  3.000
 5AH  H331  C33  N32   111.72  3.000
 5AH  C34   C33  N32   110.12  3.000
 5AH  C39   C34  C35   118.53  3.000
 5AH  C39   C34  C33   120.26  3.000
 5AH  C35   C34  C33   121.13  3.000
 5AH  H35   C35  C36   119.44  3.000
 5AH  H35   C35  C34   119.60  3.000
 5AH  C36   C35  C34   120.96  3.000
 5AH  H36   C36  C37   119.78  3.000
 5AH  H36   C36  C35   119.71  3.000
 5AH  C37   C36  C35   120.50  3.000
 5AH  C38   C37  C36   118.49  3.000
 5AH  C38   C37  C4    121.13  3.000
 5AH  C36   C37  C4    120.38  3.000
 5AH  H38   C38  C39   119.13  3.000
 5AH  H38   C38  C37   120.09  3.000
 5AH  C39   C38  C37   120.77  3.000
 5AH  H39   C39  C38   119.62  3.000
 5AH  H39   C39  C34   119.66  3.000
 5AH  C38   C39  C34   120.72  3.000
 5AH  H40   N40  C41   119.21  3.000
 5AH  H40   N40  N32   118.15  3.000
 5AH  C41   N40  N32   121.69  3.000
 5AH  O50   C41  C42   121.99  3.000
 5AH  O50   C41  N40   124.27  3.000
 5AH  C42   C41  N40   113.73  3.000
 5AH  H42   C42  C47   106.82  3.000
 5AH  H42   C42  N51   106.88  3.000
 5AH  C47   C42  N51   113.13  3.000
 5AH  H42   C42  C41   109.17  3.000
 5AH  C47   C42  C41   113.56  3.000
 5AH  N51   C42  C41   107.05  3.000
 5AH  H51   N51  C43   118.16  3.000
 5AH  H51   N51  C42   117.63  3.000
 5AH  C43   N51  C42   123.15  3.000
 5AH  O46   C43  O44   123.91  3.000
 5AH  O46   C43  N51   125.60  3.000
 5AH  O44   C43  N51   110.48  3.000
 5AH  C45   O44  C43   116.86  3.000
 5AH  H453  C45  H452  109.19  3.000
 5AH  H453  C45  H451  109.03  3.000
 5AH  H452  C45  H451  109.13  3.000
 5AH  H453  C45  O44   111.89  3.000
 5AH  H452  C45  O44   111.62  3.000
 5AH  H451  C45  O44   105.89  3.000
 5AH  C49   C47  C48   108.96  3.000
 5AH  C49   C47  C42   107.97  3.000
 5AH  C48   C47  C42   112.55  3.000
 5AH  C49   C47  C1    108.74  3.000
 5AH  C48   C47  C1    109.40  3.000
 5AH  C42   C47  C1    109.15  3.000
 5AH  H483  C48  H482  108.09  3.000
 5AH  H483  C48  H481  107.73  3.000
 5AH  H482  C48  H481  107.14  3.000
 5AH  H483  C48  C47   112.36  3.000
 5AH  H482  C48  C47   111.83  3.000
 5AH  H481  C48  C47   109.47  3.000
 5AH  H493  C49  H492  107.56  3.000
 5AH  H493  C49  H491  107.71  3.000
 5AH  H492  C49  H491  108.00  3.000
 5AH  H493  C49  C47   109.97  3.000
 5AH  H492  C49  C47   111.84  3.000
 5AH  H491  C49  C47   111.57  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
 5AH  CONST_01  C5    C4   N3   C2      0.00   0.0  0
 5AH  CONST_02  C37   C4   N3   C2    180.00   0.0  0
 5AH  CONST_03  C5    C6   C7   C2      0.00   0.0  0
 5AH  CONST_04  C6    C7   C2   N3      0.00   0.0  0
 5AH  CONST_05  C6    C5   C4   N3      0.00   0.0  0
 5AH  CONST_08  C7    C2   N3   C4      0.00   0.0  0
 5AH  CONST_09  C7    C6   C5   C4      0.00   0.0  0
 5AH  CONST_10  C35   C36  C37  C4    180.00   0.0  0
 5AH  CONST_11  C39   C38  C37  C4    180.00   0.0  0
 5AH  CONST_14  C37   C4   C5   C6    180.00   0.0  0
 5AH  CONST_15  C16   C15  C14  C13     0.00   0.0  0
 5AH  CONST_16  C16   C17  C18  C13     0.00   0.0  0
 5AH  CONST_17  C17   C18  C13  C14     0.00   0.0  0
 5AH  CONST_18  C17   C16  C15  C14     0.00   0.0  0
 5AH  CONST_19  C18   C13  C14  C15     0.00   0.0  0
 5AH  CONST_20  C18   C17  C16  C15     0.00   0.0  0
 5AH  CONST_21  C28   C27  C26  C25     0.00   0.0  0
 5AH  CONST_22  C28   C29  C30  C25     0.00   0.0  0
 5AH  CONST_23  C29   C30  C25  C26     0.00   0.0  0
 5AH  CONST_24  C29   C28  C27  C26     0.00   0.0  0
 5AH  CONST_25  C30   C25  C26  C27     0.00   0.0  0
 5AH  CONST_26  C30   C29  C28  C27     0.00   0.0  0
 5AH  CONST_27  C37   C36  C35  C34     0.00   0.0  0
 5AH  CONST_28  C37   C38  C39  C34     0.00   0.0  0
 5AH  CONST_29  C38   C39  C34  C35     0.00   0.0  0
 5AH  CONST_30  C38   C37  C36  C35     0.00   0.0  0
 5AH  CONST_31  C39   C34  C35  C36     0.00   0.0  0
 5AH  CONST_32  C39   C38  C37  C36     0.00   0.0  0
 5AH  CONST_33  C15   C14  C13  C12   180.00   0.0  0
 5AH  CONST_34  C17   C18  C13  C12   180.00   0.0  0
 5AH  CONST_35  C36   C35  C34  C33   180.00   0.0  0
 5AH  CONST_36  C38   C39  C34  C33   180.00   0.0  0
 5AH  CONST_37  H6    C6   C7   C2    180.00   0.0  0
 5AH  CONST_38  H7    C7   C2   N3    180.00   0.0  0
 5AH  CONST_39  H5    C5   C4   N3    180.00   0.0  0
 5AH  CONST_40  H2    C2   N3   C4    180.00   0.0  0
 5AH  CONST_41  H36   C36  C37  C4      0.00   0.0  0
 5AH  CONST_42  H38   C38  C37  C4      0.00   0.0  0
 5AH  CONST_43  H15   C15  C14  C13   180.00   0.0  0
 5AH  CONST_44  H17   C17  C18  C13   180.00   0.0  0
 5AH  CONST_45  H18   C18  C13  C14   180.00   0.0  0
 5AH  CONST_46  H16   C16  C15  C14   180.00   0.0  0
 5AH  CONST_47  H14   C14  C15  C16   180.00   0.0  0
 5AH  CONST_48  H29   C29  C30  C21     0.00   0.0  0
 5AH  CONST_49  H26   C26  C25  C24     0.00   0.0  0
 5AH  CONST_50  H27   C27  C26  C25   180.00   0.0  0
 5AH  CONST_51  H28   C28  C27  C26   180.00   0.0  0
 5AH  CONST_52  H39   C39  C34  C35   180.00   0.0  0
 5AH  CONST_53  H35   C35  C36  C37   180.00   0.0  0
 5AH  CONST_54  C21   N20  C19  C8    180.00   0.0  0
 5AH  CONST_55  O31   C19  N20  C21     0.00   0.0  0
 5AH  CONST_56  C42   C41  N40  N32   180.00   0.0  0
 5AH  CONST_57  O50   C41  N40  N32     0.00   0.0  0
 5AH  CONST_58  H20   N20  C19  C8      0.00   0.0  0
 5AH  CONST_59  H40   N40  C41  C42     0.00   0.0  0
 5AH  Var_01    C26   C25  C24  C22   160.69  30.0  1
 5AH  Var_02    C14   C13  C12  C8     81.84  30.0  2
 5AH  Var_03    C35   C34  C33  N32   112.94  30.0  2
 5AH  Var_04    C34   C33  N32  C10   179.37  30.0  3
 5AH  Var_05    N32   C10  C9   C8   -173.38  30.0  3
 5AH  Var_06    C33   N32  C10  C9   -165.90  30.0  3
 5AH  Var_07    C41   N40  N32  C10  -123.08  30.0  2
 5AH  Var_08    O44   C43  N51  C42   174.43  30.0  2
 5AH  Var_09    H481  C48  C47  C1     60.83  30.0  3
 5AH  Var_10    H491  C49  C47  C1     58.27  30.0  3
 5AH  Var_11    H11C  C1   C47  C42    54.34  30.0  3
 5AH  Var_12    H451  C45  O44  C43   177.43  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
 5AH  chir_01  C8   O11  C12  C19  positiv
 5AH  chir_02  C21  N20  C22  C30  positiv
 5AH  chir_03  C22  O23  C24  C21  positiv
 5AH  chir_04  C42  C41  N51  C47  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
 5AH  plan-1  C2   0.020
 5AH  plan-1  N3   0.020
 5AH  plan-1  C4   0.020
 5AH  plan-1  C5   0.020
 5AH  plan-1  C6   0.020
 5AH  plan-1  C7   0.020
 5AH  plan-1  C37  0.020
 5AH  plan-1  H2   0.020
 5AH  plan-1  H7   0.020
 5AH  plan-1  H5   0.020
 5AH  plan-1  H6   0.020
 5AH  plan-2  N51  0.020
 5AH  plan-2  C43  0.020
 5AH  plan-2  O44  0.020
 5AH  plan-2  O46  0.020
 5AH  plan-3  C12  0.020
 5AH  plan-3  C13  0.020
 5AH  plan-3  C14  0.020
 5AH  plan-3  C15  0.020
 5AH  plan-3  C16  0.020
 5AH  plan-3  C17  0.020
 5AH  plan-3  C18  0.020
 5AH  plan-3  H14  0.020
 5AH  plan-3  H18  0.020
 5AH  plan-3  H15  0.020
 5AH  plan-3  H16  0.020
 5AH  plan-3  H17  0.020
 5AH  plan-4  C21  0.020
 5AH  plan-4  C24  0.020
 5AH  plan-4  C25  0.020
 5AH  plan-4  C26  0.020
 5AH  plan-4  C27  0.020
 5AH  plan-4  C28  0.020
 5AH  plan-4  C29  0.020
 5AH  plan-4  C30  0.020
 5AH  plan-4  H26  0.020
 5AH  plan-4  H27  0.020
 5AH  plan-4  H28  0.020
 5AH  plan-4  H29  0.020
 5AH  plan-5  C4   0.020
 5AH  plan-5  C33  0.020
 5AH  plan-5  C34  0.020
 5AH  plan-5  C35  0.020
 5AH  plan-5  C36  0.020
 5AH  plan-5  C37  0.020
 5AH  plan-5  C38  0.020
 5AH  plan-5  C39  0.020
 5AH  plan-5  H35  0.020
 5AH  plan-5  H39  0.020
 5AH  plan-5  H36  0.020
 5AH  plan-5  H38  0.020
 5AH  plan-6  C8   0.020
 5AH  plan-6  C19  0.020
 5AH  plan-6  N20  0.020
 5AH  plan-6  C21  0.020
 5AH  plan-6  O31  0.020
 5AH  plan-6  H20  0.020
 5AH  plan-7  N32  0.020
 5AH  plan-7  N40  0.020
 5AH  plan-7  C41  0.020
 5AH  plan-7  C42  0.020
 5AH  plan-7  H40  0.020
 5AH  plan-7  O50  0.020

