# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 20:43:58 2020
#   Inital geometry file: a 241 line input string
#   Ligand name: N-acetyl-L-leucyl-N-{(1S,2S)-1-[(1R,2R)-2-{[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl}-4-oxocyclopentyl]-1-hydroxy-4-methylpentan-2-yl}-L-methioninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)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
 AUA  AUA  N-acetyl-L-leucyl-N-{(1S,2S)-1-[(1R,2R)-2-{[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl}-4-oxocyclopentyl]-1-hydroxy-4-methylpentan-2-yl}-L-methioninamide  ligand  108  47  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AUA
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
 AUA  C18   C  C     0   0.533   -8.4298   1.5623   0.9544
 AUA  O19   O  O     0  -0.501   -7.7566   2.5667   0.7796
 AUA  C20   C  CH3   0  -0.775   -9.7085   1.6013   1.7575
 AUA  N16   N  NH1   0  -0.631   -8.1207   0.3565   0.4409
 AUA  C14   C  CH1   0  -0.233   -6.9097   0.0342  -0.2680
 AUA  C12   C  C     0   0.578   -5.7097   0.0049   0.6884
 AUA  O13   O  O     0  -0.471   -5.7663   0.4212   1.8313
 AUA  C24   C  CH2   0  -0.416   -6.6335   0.9148  -1.4977
 AUA  C27   C  CH1   0  -0.233   -7.8118   1.0470  -2.4622
 AUA  C29   C  CH3   0  -0.652   -7.4108   1.9442  -3.6295
 AUA  C33   C  CH3   0  -0.665   -8.3034  -0.3050  -2.9694
 AUA  N10   N  NH1   0  -0.636   -4.6028  -0.5389   0.1484
 AUA  C8    C  CH1   0  -0.220   -3.3339  -0.6376   0.8216
 AUA  C37   C  C     0   0.572   -2.2354  -0.2189  -0.1552
 AUA  O38   O  O     0  -0.481   -2.3569  -0.4149  -1.3545
 AUA  C5    C  CH2   0  -0.418   -3.0452  -2.0593   1.3267
 AUA  C2    C  CH2   0  -0.549   -4.0882  -2.5370   2.3237
 AUA  S1    S  S2    0  -0.037   -3.6166  -4.1739   2.9501
 AUA  C99   C  CH3   0  -0.765   -5.0471  -4.5142   3.9981
 AUA  N39   N  NH1   0  -0.642   -1.1405   0.3063   0.4178
 AUA  C41   C  CH1   0  -0.115   -0.0256   0.8734  -0.3244
 AUA  C43   C  CH1   0   0.032    1.2930   0.1430  -0.0264
 AUA  O45   O  OH1   0  -0.656    1.6058   0.1558   1.3458
 AUA  C47   C  CH1   0  -0.272    1.3921  -1.2492  -0.6545
 AUA  C49   C  CH1   0  -0.401    2.7615  -1.9306  -0.4117
 AUA  C51   C  CH2   0  -0.555    2.5278  -3.3688  -0.8537
 AUA  C54   C  C     0   0.421    1.0873  -3.6377  -0.4936
 AUA  C55   C  CH2   0  -0.595    0.4059  -2.3210  -0.1863
 AUA  O58   O  O     0  -0.395    0.5605  -4.7220  -0.4577
 AUA  C59   C  C     0   0.581    3.8903  -1.2468  -1.1540
 AUA  O60   O  O     0  -0.487    4.0636  -1.4068  -2.3534
 AUA  C92   C  CH2   0  -0.397    0.0365   2.3740  -0.0179
 AUA  C95   C  CH1   0  -0.267    1.0683   3.1929  -0.7957
 AUA  C97   C  CH3   0  -0.665    0.9216   3.0251  -2.3049
 AUA  C98   C  CH3   0  -0.645    0.9451   4.6623  -0.4039
 AUA  N61   N  NH1   0  -0.633    4.6480  -0.4391  -0.3926
 AUA  C63   C  CH1   0  -0.211    5.7930   0.2954  -0.8664
 AUA  C75   C  C     0   0.566    6.9202   0.1418   0.1537
 AUA  O76   O  O     0  -0.496    6.6984  -0.1533   1.3207
 AUA  C65   C  CH1   0  -0.226    5.4859   1.7905  -1.1162
 AUA  C67   C  CH3   0  -0.664    4.4615   1.9529  -2.2325
 AUA  C71   C  CH3   0  -0.676    5.0285   2.5062   0.1502
 AUA  C79   C  CH2   0  -0.234    9.3302   0.3593   0.5210
 AUA  N77   N  NH1   0  -0.641    8.1459   0.3906  -0.3159
 AUA  C82   C  CH2   0  -0.469   10.5856   0.5529  -0.3121
 AUA  C85   C  CH2   0  -0.423   11.8458   0.5247   0.5438
 AUA  C88   C  CH3   0  -0.662   13.1115   0.7131  -0.2798
 AUA  H201  H  HCH3  0   0.265   -9.4812   1.9057   2.7794
 AUA  H202  H  HCH3  0   0.264  -10.3771   2.3520   1.3369
 AUA  H203  H  HCH3  0   0.247  -10.2375   0.6507   1.7934
 AUA  H16   H  HNH1  0   0.403   -8.7048  -0.4212   0.6978
 AUA  H14   H  HCH1  0   0.292   -7.0468  -0.9905  -0.6244
 AUA  H241  H  HCH2  0   0.248   -6.3112   1.9062  -1.1809
 AUA  H242  H  HCH2  0   0.224   -5.7934   0.4771  -2.0454
 AUA  H27   H  HCH1  0   0.226   -8.6369   1.5345  -1.9343
 AUA  H291  H  HCH3  0   0.214   -6.5909   1.5020  -4.2011
 AUA  H292  H  HCH3  0   0.227   -8.2464   2.0958  -4.3151
 AUA  H293  H  HCH3  0   0.225   -7.0828   2.9266  -3.2848
 AUA  H331  H  HCH3  0   0.227   -8.7082  -0.9265  -2.1695
 AUA  H332  H  HCH3  0   0.232   -9.0966  -0.1753  -3.7071
 AUA  H333  H  HCH3  0   0.215   -7.4957  -0.8637  -3.4490
 AUA  H10   H  HNH1  0   0.400   -4.6349  -0.8887  -0.7972
 AUA  H8    H  HCH1  0   0.282   -3.3511   0.0419   1.6756
 AUA  H51   H  HCH2  0   0.249   -2.0594  -2.0651   1.7982
 AUA  H52   H  HCH2  0   0.250   -3.0002  -2.7470   0.4776
 AUA  H21   H  HCH2  0   0.265   -5.0673  -2.6158   1.8490
 AUA  H22   H  HCH2  0   0.264   -4.1701  -1.8393   3.1590
 AUA  H991  H  HCH3  0   0.274   -4.9004  -5.4923   4.4525
 AUA  H992  H  HCH3  0   0.262   -5.1410  -3.7726   4.7903
 AUA  H993  H  HCH3  0   0.261   -5.9659  -4.5356   3.4134
 AUA  H39   H  HNH1  0   0.403   -1.2036   0.5469   1.3962
 AUA  H41   H  HCH1  0   0.262   -0.2494   0.7323  -1.3830
 AUA  H43   H  HCH1  0   0.242    2.0795   0.7395  -0.5006
 AUA  H45   H  HOH1  0   0.445    1.0186  -0.4451   1.8165
 AUA  H47   H  HCH1  0   0.266    1.2646  -1.1181  -1.7355
 AUA  H49   H  HCH1  0   0.278    2.9611  -1.9204   0.6641
 AUA  H511  H  HCH2  0   0.286    2.6224  -3.4547  -1.9420
 AUA  H512  H  HCH2  0   0.290    3.2060  -4.0959  -0.4067
 AUA  H551  H  HCH2  0   0.267    0.2520  -2.2894   0.8994
 AUA  H552  H  HCH2  0   0.290   -0.5745  -2.2745  -0.6574
 AUA  H921  H  HCH2  0   0.233   -0.9555   2.7874  -0.2283
 AUA  H922  H  HCH2  0   0.230    0.2067   2.5126   1.0546
 AUA  H95   H  HCH1  0   0.225    2.0741   2.8681  -0.5069
 AUA  H971  H  HCH3  0   0.224   -0.0947   3.2648  -2.6277
 AUA  H972  H  HCH3  0   0.233    1.6035   3.6887  -2.8387
 AUA  H973  H  HCH3  0   0.221    1.1428   2.0095  -2.6394
 AUA  H981  H  HCH3  0   0.226    1.0644   4.7977   0.6724
 AUA  H982  H  HCH3  0   0.228    1.7063   5.2665  -0.8998
 AUA  H983  H  HCH3  0   0.216   -0.0329   5.0621  -0.6833
 AUA  H61   H  HNH1  0   0.398    4.4736  -0.4181   0.6007
 AUA  H63   H  HCH1  0   0.286    6.1064  -0.1488  -1.8145
 AUA  H65   H  HCH1  0   0.238    6.4215   2.2484  -1.4534
 AUA  H671  H  HCH3  0   0.221    3.4909   1.5428  -1.9481
 AUA  H672  H  HCH3  0   0.237    4.3083   3.0092  -2.4568
 AUA  H673  H  HCH3  0   0.237    4.7765   1.4552  -3.1495
 AUA  H711  H  HCH3  0   0.242    5.7840   2.4986   0.9359
 AUA  H712  H  HCH3  0   0.239    4.7978   3.5496  -0.0672
 AUA  H713  H  HCH3  0   0.219    4.1211   2.0534   0.5559
 AUA  H791  H  HCH2  0   0.232    9.2665   1.1404   1.2845
 AUA  H792  H  HCH2  0   0.233    9.3787  -0.5969   1.0484
 AUA  H77   H  HNH1  0   0.406    8.2632   0.5960  -1.2958
 AUA  H821  H  HCH2  0   0.230   10.6442  -0.2311  -1.0738
 AUA  H822  H  HCH2  0   0.229   10.5294   1.5072  -0.8464
 AUA  H851  H  HCH2  0   0.219   11.7836   1.3067   1.3062
 AUA  H852  H  HCH2  0   0.219   11.8956  -0.4254   1.0840
 AUA  H881  H  HCH3  0   0.219   13.2152  -0.0725  -1.0305
 AUA  H882  H  HCH3  0   0.219   13.1012   1.6703  -0.8044
 AUA  H883  H  HCH3  0   0.230   14.0029   0.6906   0.3476

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
 AUA  S1   C2    single  1.815  0.020  1.815
 AUA  S1   C99   single  1.806  0.020  1.806
 AUA  C2   C5    single  1.520  0.020  1.520
 AUA  C2   H21   single  0.970  0.020  1.090
 AUA  C2   H22   single  0.970  0.020  1.090
 AUA  C5   C8    single  1.536  0.020  1.536
 AUA  C5   H51   single  0.970  0.020  1.090
 AUA  C5   H52   single  0.970  0.020  1.090
 AUA  C8   N10   single  1.440  0.020  1.440
 AUA  C8   C37   single  1.528  0.020  1.528
 AUA  C8   H8    single  0.970  0.020  1.090
 AUA  N10  C12   single  1.346  0.020  1.346
 AUA  N10  H10   single  0.860  0.020  1.020
 AUA  C12  O13   double  1.218  0.020  1.218
 AUA  C12  C14   single  1.535  0.020  1.535
 AUA  C14  N16   single  1.440  0.020  1.440
 AUA  C14  C24   single  1.538  0.020  1.538
 AUA  C14  H14   single  0.970  0.020  1.090
 AUA  N16  C18   single  1.347  0.020  1.347
 AUA  N16  H16   single  0.860  0.020  1.020
 AUA  C18  O19   double  1.222  0.020  1.222
 AUA  C18  C20   single  1.510  0.020  1.510
 AUA  C20  H201  single  0.970  0.020  1.090
 AUA  C20  H202  single  0.970  0.020  1.090
 AUA  C20  H203  single  0.970  0.020  1.090
 AUA  C24  C27   single  1.528  0.020  1.528
 AUA  C24  H241  single  0.970  0.020  1.090
 AUA  C24  H242  single  0.970  0.020  1.090
 AUA  C27  C29   single  1.526  0.020  1.526
 AUA  C27  C33   single  1.525  0.020  1.525
 AUA  C27  H27   single  0.970  0.020  1.090
 AUA  C29  H291  single  0.970  0.020  1.090
 AUA  C29  H292  single  0.970  0.020  1.090
 AUA  C29  H293  single  0.970  0.020  1.090
 AUA  C33  H331  single  0.970  0.020  1.090
 AUA  C33  H332  single  0.970  0.020  1.090
 AUA  C33  H333  single  0.970  0.020  1.090
 AUA  C37  O38   double  1.221  0.020  1.221
 AUA  C37  N39   single  1.343  0.020  1.343
 AUA  N39  C41   single  1.454  0.020  1.454
 AUA  N39  H39   single  0.860  0.020  1.020
 AUA  C41  C43   single  1.537  0.020  1.537
 AUA  C41  C92   single  1.533  0.020  1.533
 AUA  C41  H41   single  0.970  0.020  1.090
 AUA  C43  O45   single  1.407  0.020  1.407
 AUA  C43  C47   single  1.531  0.020  1.531
 AUA  C43  H43   single  0.970  0.020  1.090
 AUA  O45  H45   single  0.850  0.020  0.980
 AUA  C47  C49   single  1.549  0.020  1.549
 AUA  C47  C55   single  1.530  0.020  1.530
 AUA  C47  H47   single  0.970  0.020  1.090
 AUA  C49  C51   single  1.523  0.020  1.523
 AUA  C49  C59   single  1.514  0.020  1.514
 AUA  C49  H49   single  0.970  0.020  1.090
 AUA  C51  C54   single  1.509  0.020  1.509
 AUA  C51  H511  single  0.970  0.020  1.090
 AUA  C51  H512  single  0.970  0.020  1.090
 AUA  C54  C55   single  1.514  0.020  1.514
 AUA  C54  O58   double  1.206  0.020  1.206
 AUA  C55  H551  single  0.970  0.020  1.090
 AUA  C55  H552  single  0.970  0.020  1.090
 AUA  C59  O60   double  1.222  0.020  1.222
 AUA  C59  N61   single  1.344  0.020  1.344
 AUA  N61  C63   single  1.440  0.020  1.440
 AUA  N61  H61   single  0.860  0.020  1.020
 AUA  C63  C65   single  1.547  0.020  1.547
 AUA  C63  C75   single  1.528  0.020  1.528
 AUA  C63  H63   single  0.970  0.020  1.090
 AUA  C65  C67   single  1.524  0.020  1.524
 AUA  C65  C71   single  1.525  0.020  1.525
 AUA  C65  H65   single  0.970  0.020  1.090
 AUA  C67  H671  single  0.970  0.020  1.090
 AUA  C67  H672  single  0.970  0.020  1.090
 AUA  C67  H673  single  0.970  0.020  1.090
 AUA  C71  H711  single  0.970  0.020  1.090
 AUA  C71  H712  single  0.970  0.020  1.090
 AUA  C71  H713  single  0.970  0.020  1.090
 AUA  C75  O76   double  1.224  0.020  1.224
 AUA  C75  N77   single  1.336  0.020  1.336
 AUA  N77  C79   single  1.450  0.020  1.450
 AUA  N77  H77   single  0.860  0.020  1.020
 AUA  C79  C82   single  1.519  0.020  1.519
 AUA  C79  H791  single  0.970  0.020  1.090
 AUA  C79  H792  single  0.970  0.020  1.090
 AUA  C82  C85   single  1.524  0.020  1.524
 AUA  C82  H821  single  0.970  0.020  1.090
 AUA  C82  H822  single  0.970  0.020  1.090
 AUA  C85  C88   single  1.522  0.020  1.522
 AUA  C85  H851  single  0.970  0.020  1.090
 AUA  C85  H852  single  0.970  0.020  1.090
 AUA  C88  H881  single  0.970  0.020  1.090
 AUA  C88  H882  single  0.970  0.020  1.090
 AUA  C88  H883  single  0.970  0.020  1.090
 AUA  C92  C95   single  1.530  0.020  1.530
 AUA  C92  H921  single  0.970  0.020  1.090
 AUA  C92  H922  single  0.970  0.020  1.090
 AUA  C95  C97   single  1.526  0.020  1.526
 AUA  C95  C98   single  1.526  0.020  1.526
 AUA  C95  H95   single  0.970  0.020  1.090
 AUA  C97  H971  single  0.970  0.020  1.090
 AUA  C97  H972  single  0.970  0.020  1.090
 AUA  C97  H973  single  0.970  0.020  1.090
 AUA  C98  H981  single  0.970  0.020  1.090
 AUA  C98  H982  single  0.970  0.020  1.090
 AUA  C98  H983  single  0.970  0.020  1.090
 AUA  C99  H991  single  0.970  0.020  1.090
 AUA  C99  H992  single  0.970  0.020  1.090
 AUA  C99  H993  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
 AUA  N16   C18  C20   114.85  3.000
 AUA  C20   C18  O19   121.42  3.000
 AUA  N16   C18  O19   123.72  3.000
 AUA  H203  C20  H202  108.42  3.000
 AUA  H203  C20  H201  108.32  3.000
 AUA  H202  C20  H201  107.30  3.000
 AUA  H203  C20  C18   113.98  3.000
 AUA  H202  C20  C18   109.39  3.000
 AUA  H201  C20  C18   109.22  3.000
 AUA  H16   N16  C14   116.18  3.000
 AUA  H16   N16  C18   117.48  3.000
 AUA  C14   N16  C18   125.54  3.000
 AUA  H14   C14  C24   107.37  3.000
 AUA  H14   C14  C12   106.45  3.000
 AUA  C24   C14  C12   111.65  3.000
 AUA  H14   C14  N16   105.35  3.000
 AUA  C24   C14  N16   114.63  3.000
 AUA  C12   C14  N16   110.80  3.000
 AUA  N10   C12  O13   123.56  3.000
 AUA  O13   C12  C14   122.82  3.000
 AUA  N10   C12  C14   113.62  3.000
 AUA  H242  C24  H241  106.41  3.000
 AUA  H242  C24  C27   108.10  3.000
 AUA  H241  C24  C27   109.44  3.000
 AUA  H242  C24  C14   108.01  3.000
 AUA  H241  C24  C14   109.98  3.000
 AUA  C27   C24  C14   114.56  3.000
 AUA  H27   C27  C33   108.20  3.000
 AUA  H27   C27  C29   107.77  3.000
 AUA  C33   C27  C29   110.58  3.000
 AUA  H27   C27  C24   108.39  3.000
 AUA  C33   C27  C24   112.44  3.000
 AUA  C29   C27  C24   109.33  3.000
 AUA  H293  C29  H292  107.67  3.000
 AUA  H293  C29  H291  107.69  3.000
 AUA  H292  C29  H291  107.58  3.000
 AUA  H293  C29  C27   111.50  3.000
 AUA  H292  C29  C27   111.16  3.000
 AUA  H291  C29  C27   111.05  3.000
 AUA  H333  C33  H332  107.54  3.000
 AUA  H333  C33  H331  107.75  3.000
 AUA  H332  C33  H331  107.08  3.000
 AUA  H333  C33  C27   111.15  3.000
 AUA  H332  C33  C27   110.72  3.000
 AUA  H331  C33  C27   112.38  3.000
 AUA  H10   N10  C8    116.27  3.000
 AUA  H10   N10  C12   119.33  3.000
 AUA  C8    N10  C12   124.39  3.000
 AUA  H8    C8   C5    108.77  3.000
 AUA  H8    C8   C37   109.92  3.000
 AUA  C5    C8   C37   109.18  3.000
 AUA  H8    C8   N10   108.02  3.000
 AUA  C37   C8   N10   108.41  3.000
 AUA  C5    C8   N10   112.51  3.000
 AUA  N39   C37  O38   124.26  3.000
 AUA  N39   C37  C8    114.87  3.000
 AUA  O38   C37  C8    120.81  3.000
 AUA  H52   C5   H51   107.13  3.000
 AUA  H52   C5   C2    109.87  3.000
 AUA  H51   C5   C2    109.54  3.000
 AUA  H52   C5   C8    109.53  3.000
 AUA  H51   C5   C8    108.44  3.000
 AUA  C2    C5   C8    112.18  3.000
 AUA  H22   C2   H21   108.17  3.000
 AUA  H22   C2   S1    109.38  3.000
 AUA  H21   C2   S1    108.56  3.000
 AUA  H22   C2   C5    110.64  3.000
 AUA  H21   C2   C5    110.68  3.000
 AUA  S1    C2   C5    109.36  3.000
 AUA  C99   S1   C2     99.46  3.000
 AUA  H993  C99  H992  109.33  3.000
 AUA  H993  C99  H991  108.67  3.000
 AUA  H992  C99  H991  108.65  3.000
 AUA  H993  C99  S1    111.12  3.000
 AUA  H992  C99  S1    111.23  3.000
 AUA  H991  C99  S1    107.75  3.000
 AUA  H39   N39  C41   116.72  3.000
 AUA  H39   N39  C37   117.12  3.000
 AUA  C41   N39  C37   124.04  3.000
 AUA  H41   C41  C92   109.20  3.000
 AUA  H41   C41  C43   107.62  3.000
 AUA  C92   C41  C43   113.06  3.000
 AUA  H41   C41  N39   106.71  3.000
 AUA  C92   C41  N39   108.10  3.000
 AUA  C43   C41  N39   111.93  3.000
 AUA  H43   C43  C47   105.74  3.000
 AUA  H43   C43  O45   104.93  3.000
 AUA  C47   C43  O45   113.20  3.000
 AUA  H43   C43  C41   105.87  3.000
 AUA  C47   C43  C41   114.10  3.000
 AUA  O45   C43  C41   112.05  3.000
 AUA  H45   O45  C43   109.59  3.000
 AUA  H47   C47  C55   108.09  3.000
 AUA  H47   C47  C49   108.06  3.000
 AUA  C55   C47  C49   102.34  3.000
 AUA  H47   C47  C43   106.76  3.000
 AUA  C55   C47  C43   118.03  3.000
 AUA  C49   C47  C43   113.15  3.000
 AUA  H49   C49  C59   109.98  3.000
 AUA  H49   C49  C51   108.80  3.000
 AUA  C59   C49  C51   113.50  3.000
 AUA  H49   C49  C47   108.14  3.000
 AUA  C59   C49  C47   112.55  3.000
 AUA  C51   C49  C47   103.56  3.000
 AUA  H512  C51  H511  107.53  3.000
 AUA  H512  C51  C54   112.16  3.000
 AUA  H511  C51  C54   107.78  3.000
 AUA  H512  C51  C49   114.55  3.000
 AUA  H511  C51  C49   110.44  3.000
 AUA  C54   C51  C49   104.22  3.000
 AUA  O58   C54  C55   125.39  3.000
 AUA  O58   C54  C51   125.76  3.000
 AUA  C55   C54  C51   108.85  3.000
 AUA  H552  C55  H551  107.50  3.000
 AUA  H552  C55  C54   110.77  3.000
 AUA  H551  C55  C54   106.80  3.000
 AUA  H552  C55  C47   114.71  3.000
 AUA  H551  C55  C47   111.91  3.000
 AUA  C54   C55  C47   104.89  3.000
 AUA  N61   C59  O60   123.68  3.000
 AUA  N61   C59  C49   114.45  3.000
 AUA  O60   C59  C49   121.84  3.000
 AUA  H922  C92  H921  106.33  3.000
 AUA  H922  C92  C95   108.99  3.000
 AUA  H921  C92  C95   108.14  3.000
 AUA  H922  C92  C41   109.04  3.000
 AUA  H921  C92  C41   107.12  3.000
 AUA  C95   C92  C41   116.73  3.000
 AUA  H95   C95  C98   106.98  3.000
 AUA  H95   C95  C97   108.45  3.000
 AUA  C98   C95  C97   110.62  3.000
 AUA  H95   C95  C92   109.05  3.000
 AUA  C98   C95  C92   109.30  3.000
 AUA  C97   C95  C92   112.28  3.000
 AUA  H973  C97  H972  106.81  3.000
 AUA  H973  C97  H971  107.57  3.000
 AUA  H972  C97  H971  107.65  3.000
 AUA  H973  C97  C95   112.70  3.000
 AUA  H972  C97  C95   110.92  3.000
 AUA  H971  C97  C95   110.95  3.000
 AUA  H983  C98  H982  107.79  3.000
 AUA  H983  C98  H981  107.73  3.000
 AUA  H982  C98  H981  107.65  3.000
 AUA  H983  C98  C95   111.04  3.000
 AUA  H982  C98  C95   111.12  3.000
 AUA  H981  C98  C95   111.34  3.000
 AUA  H61   N61  C63   116.80  3.000
 AUA  H61   N61  C59   118.22  3.000
 AUA  C63   N61  C59   124.62  3.000
 AUA  H63   C63  C65   108.04  3.000
 AUA  H63   C63  C75   109.08  3.000
 AUA  C65   C63  C75   110.58  3.000
 AUA  H63   C63  N61   107.82  3.000
 AUA  C75   C63  N61   108.39  3.000
 AUA  C65   C63  N61   112.84  3.000
 AUA  N77   C75  O76   123.11  3.000
 AUA  N77   C75  C63   115.05  3.000
 AUA  O76   C75  C63   121.81  3.000
 AUA  H65   C65  C71   108.41  3.000
 AUA  H65   C65  C67   107.72  3.000
 AUA  C71   C65  C67   110.90  3.000
 AUA  H65   C65  C63   106.52  3.000
 AUA  C71   C65  C63   112.28  3.000
 AUA  C67   C65  C63   110.78  3.000
 AUA  H673  C67  H672  108.05  3.000
 AUA  H673  C67  H671  107.74  3.000
 AUA  H672  C67  H671  107.02  3.000
 AUA  H673  C67  C65   111.92  3.000
 AUA  H672  C67  C65   110.38  3.000
 AUA  H671  C67  C65   111.52  3.000
 AUA  H713  C71  H712  107.15  3.000
 AUA  H713  C71  H711  107.77  3.000
 AUA  H712  C71  H711  107.28  3.000
 AUA  H713  C71  C65   111.29  3.000
 AUA  H712  C71  C65   110.30  3.000
 AUA  H711  C71  C65   112.80  3.000
 AUA  H792  C79  H791  106.88  3.000
 AUA  H792  C79  C82   109.84  3.000
 AUA  H791  C79  C82   109.86  3.000
 AUA  H792  C79  N77   109.48  3.000
 AUA  H791  C79  N77   109.86  3.000
 AUA  C82   C79  N77   110.83  3.000
 AUA  H77   N77  C79   118.05  3.000
 AUA  H77   N77  C75   119.10  3.000
 AUA  C79   N77  C75   122.84  3.000
 AUA  H822  C82  H821  106.70  3.000
 AUA  H822  C82  C85   109.43  3.000
 AUA  H821  C82  C85   109.47  3.000
 AUA  H822  C82  C79   109.65  3.000
 AUA  H821  C82  C79   109.55  3.000
 AUA  C85   C82  C79   111.91  3.000
 AUA  H852  C85  H851  106.22  3.000
 AUA  H852  C85  C88   109.68  3.000
 AUA  H851  C85  C88   109.63  3.000
 AUA  H852  C85  C82   109.33  3.000
 AUA  H851  C85  C82   109.35  3.000
 AUA  C88   C85  C82   112.43  3.000
 AUA  H883  C88  H882  107.60  3.000
 AUA  H883  C88  H881  107.65  3.000
 AUA  H882  C88  H881  107.55  3.000
 AUA  H883  C88  C85   111.47  3.000
 AUA  H882  C88  C85   111.15  3.000
 AUA  H881  C88  C85   111.23  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
 AUA  CONST_01  C63   N61  C59  C49   180.00   0.0  0
 AUA  CONST_02  H61   N61  C59  C49     0.00   0.0  0
 AUA  CONST_03  C14   N16  C18  O19     0.00   0.0  0
 AUA  CONST_04  C14   N16  C18  C20   180.00   0.0  0
 AUA  CONST_05  C8    N10  C12  C14   180.00   0.0  0
 AUA  CONST_06  C8    N10  C12  O13     0.00   0.0  0
 AUA  CONST_07  C41   N39  C37  C8    180.00   0.0  0
 AUA  CONST_08  C41   N39  C37  O38     0.00   0.0  0
 AUA  CONST_09  C63   N61  C59  O60     0.00   0.0  0
 AUA  CONST_10  C79   N77  C75  C63   180.00   0.0  0
 AUA  CONST_11  C79   N77  C75  O76     0.00   0.0  0
 AUA  CONST_12  H16   N16  C18  O19   180.00   0.0  0
 AUA  CONST_13  H10   N10  C12  C14     0.00   0.0  0
 AUA  CONST_14  H39   N39  C37  C8      0.00   0.0  0
 AUA  CONST_15  H77   N77  C75  C63     0.00   0.0  0
 AUA  Var_01    C51   C54  C55  C47    11.48  30.0  1
 AUA  Var_02    C55   C54  C51  C49    13.88  30.0  1
 AUA  Var_03    C29   C27  C24  C14   179.82  30.0  3
 AUA  Var_04    S1    C2   C5   C8   -176.34  30.0  2
 AUA  Var_05    C97   C95  C92  C41    54.50  30.0  3
 AUA  Var_06    C82   C79  N77  C75   174.69  30.0  3
 AUA  Var_07    C88   C85  C82  C79   179.81  30.0  3
 AUA  Var_08    C85   C82  C79  N77   179.98  30.0  3
 AUA  Var_09    H201  C20  C18  O19   -61.71  30.0  3
 AUA  Var_10    H291  C29  C27  C24    62.82  30.0  3
 AUA  Var_11    H331  C33  C27  C24    64.26  30.0  3
 AUA  Var_12    H991  C99  S1   C2    179.95  30.0  3
 AUA  Var_13    H971  C97  C95  C92    55.04  30.0  3
 AUA  Var_14    H981  C98  C95  C92    56.79  30.0  3
 AUA  Var_15    H671  C67  C65  C63    65.63  30.0  3
 AUA  Var_16    H711  C71  C65  C63    61.45  30.0  3
 AUA  Var_17    H881  C88  C85  C82   -59.86  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
 AUA  chir_01  C14  C12  N16  C24  negativ
 AUA  chir_02  C8   N10  C37  C5   positiv
 AUA  chir_03  C41  N39  C43  C92  positiv
 AUA  chir_04  C43  O45  C41  C47  positiv
 AUA  chir_05  C47  C43  C49  C55  negativ
 AUA  chir_06  C49  C47  C51  C59  negativ
 AUA  chir_07  C63  N61  C65  C75  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
 AUA  plan-1  C18  0.020
 AUA  plan-1  O19  0.020
 AUA  plan-1  C20  0.020
 AUA  plan-1  N16  0.020
 AUA  plan-1  C14  0.020
 AUA  plan-1  H16  0.020
 AUA  plan-2  C14  0.020
 AUA  plan-2  C12  0.020
 AUA  plan-2  O13  0.020
 AUA  plan-2  N10  0.020
 AUA  plan-2  C8   0.020
 AUA  plan-2  H10  0.020
 AUA  plan-3  C8   0.020
 AUA  plan-3  C37  0.020
 AUA  plan-3  O38  0.020
 AUA  plan-3  N39  0.020
 AUA  plan-3  C41  0.020
 AUA  plan-3  H39  0.020
 AUA  plan-4  C49  0.020
 AUA  plan-4  C59  0.020
 AUA  plan-4  O60  0.020
 AUA  plan-4  N61  0.020
 AUA  plan-4  C63  0.020
 AUA  plan-4  H61  0.020
 AUA  plan-5  C63  0.020
 AUA  plan-5  C75  0.020
 AUA  plan-5  O76  0.020
 AUA  plan-5  C79  0.020
 AUA  plan-5  N77  0.020
 AUA  plan-5  H77  0.020
 AUA  plan-6  C51  0.020
 AUA  plan-6  C54  0.020
 AUA  plan-6  C55  0.020
 AUA  plan-6  O58  0.020

