# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 12:32:04 2021
#   Inital geometry file: a 180 line input string
#   Ligand name: (2~{S})-2-[[(1~{R},4~{a}~{R},4~{b}~{R},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)[C@H]2CC1
#
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
 WAA  WAA  '(2~{S})-2-[[(1~{R},4~{a}~{R},4~{b}~{R},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid'  ligand  76  36  .  2021-08-24  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WAA
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
 WAA  O1   O  O     0  -0.483   2.5732  -9.3391  28.2943
 WAA  C1   C  C     0   0.608   2.3830  -8.1470  28.4876
 WAA  C2   C  CT    0  -0.235   3.3655  -7.0596  28.0033
 WAA  C3   C  CH3   0  -0.657   4.5748  -7.7799  27.4029
 WAA  C4   C  CH2   0  -0.420   3.8287  -6.2202  29.2107
 WAA  C5   C  CH2   0  -0.441   4.6175  -4.9891  28.7904
 WAA  C6   C  CH2   0  -0.418   3.7671  -4.0930  27.9022
 WAA  C7   C  CT    0  -0.065   3.2679  -4.7891  26.6263
 WAA  C8   C  CH3   0  -0.678   4.4207  -4.9382  25.6303
 WAA  C9   C  CH1   0  -0.189   2.5979  -6.1392  27.0052
 WAA  C10  C  CH2   0  -0.477   2.1313  -6.8870  25.7600
 WAA  C11  C  C1    0  -0.319   1.4128  -5.9944  24.8047
 WAA  C12  C  CR6   0   0.201   1.4036  -4.6595  24.8960
 WAA  C13  C  CR16  0  -0.354   0.6428  -3.8525  23.9490
 WAA  C14  C  CR16  0  -0.282   2.1378  -3.9305  25.9985
 WAA  C15  C  C     0  -0.453   2.5720  -2.5514  25.4979
 WAA  C16  C  C     0  -0.504   1.3715  -1.7526  25.0070
 WAA  C17  C  CR6   0   0.155   0.5830  -2.5147  23.9798
 WAA  C18  C  CH1   0  -0.323  -0.2460  -1.7375  22.9896
 WAA  C19  C  CH3   0  -0.655  -1.1973  -0.7673  23.6919
 WAA  C20  C  CH3   0  -0.649   0.6406  -0.9955  21.9863
 WAA  N    N  NH1   0  -0.638   1.2830  -7.7114  29.1335
 WAA  CA   C  CH1   0  -0.196   0.2528  -8.5902  29.6118
 WAA  C    C  C     0   0.555  -1.0761  -7.8699  29.5231
 WAA  O    O  O     0  -0.428  -1.2011  -6.6893  29.3217
 WAA  CB   C  CH2   0  -0.547   0.5258  -9.0830  31.0522
 WAA  CG   C  CR5   0  -0.007   0.6454  -7.9723  32.0401
 WAA  CD1  C  CR15  0  -0.071   1.7793  -7.2637  32.3280
 WAA  CD2  C  CR56  0   0.032  -0.3974  -7.3888  32.8343
 WAA  NE1  N  NR15  0  -0.685   1.5058  -6.2821  33.2357
 WAA  CE2  C  CR56  0   0.351   0.1851  -6.3325  33.5712
 WAA  CE3  C  CR16  0  -0.370  -1.7588  -7.6657  33.0125
 WAA  CZ2  C  CR16  0  -0.306  -0.5497  -5.5499  34.4609
 WAA  CZ3  C  CR16  0  -0.269  -2.4897  -6.8953  33.8955
 WAA  CH2  C  CR16  0  -0.284  -1.8906  -5.8448  34.6110
 WAA  OXT  O  OH1   0  -0.588  -2.0900  -8.7003  29.7118
 WAA  H1   H  HCH3  0   0.233   5.0290  -8.4385  28.1441
 WAA  H2   H  HCH3  0   0.235   4.3171  -8.3910  26.5400
 WAA  H3   H  HCH3  0   0.234   5.3452  -7.0830  27.0870
 WAA  H4   H  HCH2  0   0.220   2.9682  -5.8684  29.7879
 WAA  H5   H  HCH2  0   0.240   4.4149  -6.8500  29.8865
 WAA  H6   H  HCH2  0   0.222   5.5448  -5.2698  28.2851
 WAA  H7   H  HCH2  0   0.238   4.9202  -4.4372  29.6835
 WAA  H8   H  HCH2  0   0.233   4.3275  -3.1931  27.6377
 WAA  H9   H  HCH2  0   0.216   2.9001  -3.7556  28.4838
 WAA  H10  H  HCH3  0   0.235   5.2577  -5.4946  26.0438
 WAA  H11  H  HCH3  0   0.234   4.1130  -5.4402  24.7128
 WAA  H12  H  HCH3  0   0.234   4.8131  -3.9606  25.3495
 WAA  H13  H  HCH1  0   0.218   1.6874  -5.8304  27.5346
 WAA  H14  H  HCH2  0   0.247   1.4672  -7.7117  26.0409
 WAA  H15  H  HCH2  0   0.238   2.9741  -7.3640  25.2475
 WAA  H16  H  H     0   0.227   0.8707  -6.4744  23.9944
 WAA  H17  H  HCR6  0   0.221   0.0828  -4.3930  23.1895
 WAA  H18  H  HCR6  0   0.234   1.4064  -3.7465  26.7999
 WAA  H19  H  H     0   0.224   3.2823  -2.6513  24.6732
 WAA  H20  H  H     0   0.239   3.0815  -1.9994  26.2895
 WAA  H21  H  H     0   0.241   1.7058  -0.7960  24.5963
 WAA  H22  H  H     0   0.240   0.7252  -1.4965  25.8555
 WAA  H23  H  HCH1  0   0.231  -0.8525  -2.4555  22.4279
 WAA  H24  H  HCH3  0   0.229  -1.8590  -1.2888  24.3852
 WAA  H25  H  HCH3  0   0.221  -0.6532  -0.0078  24.2569
 WAA  H26  H  HCH3  0   0.231  -1.8211  -0.2461  22.9641
 WAA  H27  H  HCH3  0   0.230   1.2746  -1.6874  21.4311
 WAA  H28  H  HCH3  0   0.229   0.0302  -0.4486  21.2655
 WAA  H29  H  HCH3  0   0.217   1.2893  -0.2694  22.4803
 WAA  H30  H  HNH1  0   0.398   1.1654  -6.7302  29.3255
 WAA  H31  H  HCH1  0   0.301   0.2091  -9.4652  28.9589
 WAA  H32  H  HCH2  0   0.262  -0.2575  -9.7850  31.3446
 WAA  H33  H  HCH2  0   0.271   1.4510  -9.6609  31.0143
 WAA  H34  H  HCR5  0   0.281   2.7818  -7.3969  31.9525
 WAA  H35  H  HNR5  0   0.409   2.1856  -5.6479  33.6197
 WAA  H36  H  HCR6  0   0.238  -2.2346  -8.4745  32.4719
 WAA  H37  H  HCR6  0   0.259  -0.0863  -4.7426  35.0141
 WAA  H38  H  HCR6  0   0.245  -3.5422  -7.1013  34.0419
 WAA  H39  H  HCR6  0   0.249  -2.4908  -5.2598  35.2957
 WAA  H40  H  HOH1  0   0.487  -2.9303  -8.2178  29.6822

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
 WAA  C20  C18  single    1.531  0.020  1.531
 WAA  C18  C19  single    1.530  0.020  1.530
 WAA  C18  C17  single    1.507  0.020  1.507
 WAA  C17  C13  double    1.340  0.020  1.340
 WAA  C17  C16  single    1.503  0.020  1.503
 WAA  C13  C12  single    1.458  0.020  1.458
 WAA  C16  C15  single    1.523  0.020  1.523
 WAA  C12  C11  double    1.338  0.020  1.338
 WAA  C12  C14  single    1.512  0.020  1.512
 WAA  C11  C10  single    1.492  0.020  1.492
 WAA  C15  C14  single    1.530  0.020  1.530
 WAA  C8   C7   single    1.531  0.020  1.531
 WAA  C14  C7   single    1.552  0.020  1.552
 WAA  C10  C9   single    1.526  0.020  1.526
 WAA  C7   C9   single    1.554  0.020  1.554
 WAA  C7   C6   single    1.537  0.020  1.537
 WAA  C9   C2   single    1.560  0.020  1.560
 WAA  C3   C2   single    1.530  0.020  1.530
 WAA  C6   C5   single    1.521  0.020  1.521
 WAA  C2   C1   single    1.543  0.020  1.543
 WAA  C2   C4   single    1.542  0.020  1.542
 WAA  O1   C1   double    1.223  0.020  1.223
 WAA  C5   C4   single    1.521  0.020  1.521
 WAA  C1   N    single    1.348  0.020  1.348
 WAA  N    CA   single    1.436  0.020  1.436
 WAA  O    C    double    1.204  0.020  1.204
 WAA  C    CA   single    1.514  0.020  1.514
 WAA  C    OXT  single    1.324  0.020  1.324
 WAA  CA   CB   single    1.547  0.020  1.547
 WAA  CB   CG   single    1.491  0.020  1.491
 WAA  CG   CD1  aromatic  1.368  0.020  1.368
 WAA  CG   CD2  aromatic  1.435  0.020  1.435
 WAA  CD1  NE1  aromatic  1.365  0.020  1.365
 WAA  CD2  CE3  aromatic  1.401  0.020  1.401
 WAA  CD2  CE2  aromatic  1.413  0.020  1.413
 WAA  CE3  CZ3  aromatic  1.381  0.020  1.381
 WAA  NE1  CE2  aromatic  1.364  0.020  1.364
 WAA  CE2  CZ2  aromatic  1.394  0.020  1.394
 WAA  CZ3  CH2  aromatic  1.405  0.020  1.405
 WAA  CZ2  CH2  aromatic  1.381  0.020  1.381
 WAA  C3   H1   single    0.970  0.020  1.090
 WAA  C3   H2   single    0.970  0.020  1.090
 WAA  C3   H3   single    0.970  0.020  1.090
 WAA  C4   H4   single    0.970  0.020  1.090
 WAA  C4   H5   single    0.970  0.020  1.090
 WAA  C5   H6   single    0.970  0.020  1.090
 WAA  C5   H7   single    0.970  0.020  1.090
 WAA  C6   H8   single    0.970  0.020  1.090
 WAA  C6   H9   single    0.970  0.020  1.090
 WAA  C8   H10  single    0.970  0.020  1.090
 WAA  C8   H11  single    0.970  0.020  1.090
 WAA  C8   H12  single    0.970  0.020  1.090
 WAA  C9   H13  single    0.970  0.020  1.090
 WAA  C10  H14  single    0.970  0.020  1.090
 WAA  C10  H15  single    0.970  0.020  1.090
 WAA  C11  H16  single    0.930  0.020  1.080
 WAA  C13  H17  single    0.930  0.020  1.080
 WAA  C14  H18  single    0.970  0.020  1.090
 WAA  C15  H19  single    0.970  0.020  1.090
 WAA  C15  H20  single    0.970  0.020  1.090
 WAA  C16  H21  single    0.970  0.020  1.090
 WAA  C16  H22  single    0.970  0.020  1.090
 WAA  C18  H23  single    0.970  0.020  1.090
 WAA  C19  H24  single    0.970  0.020  1.090
 WAA  C19  H25  single    0.970  0.020  1.090
 WAA  C19  H26  single    0.970  0.020  1.090
 WAA  C20  H27  single    0.970  0.020  1.090
 WAA  C20  H28  single    0.970  0.020  1.090
 WAA  C20  H29  single    0.970  0.020  1.090
 WAA  N    H30  single    0.860  0.020  1.020
 WAA  CA   H31  single    0.970  0.020  1.090
 WAA  CB   H32  single    0.970  0.020  1.090
 WAA  CB   H33  single    0.970  0.020  1.090
 WAA  CD1  H34  single    0.930  0.020  1.080
 WAA  NE1  H35  single    0.860  0.020  1.020
 WAA  CE3  H36  single    0.930  0.020  1.080
 WAA  CZ2  H37  single    0.930  0.020  1.080
 WAA  CZ3  H38  single    0.930  0.020  1.080
 WAA  CH2  H39  single    0.930  0.020  1.080
 WAA  OXT  H40  single    0.850  0.020  0.980

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
 WAA  N    C1   C2   116.24  3.000
 WAA  N    C1   O1   121.19  3.000
 WAA  C2   C1   O1   122.57  3.000
 WAA  C9   C2   C4   109.13  3.000
 WAA  C4   C2   C3   109.03  3.000
 WAA  C9   C2   C3   114.56  3.000
 WAA  C4   C2   C1   109.21  3.000
 WAA  C3   C2   C1   107.13  3.000
 WAA  C9   C2   C1   107.66  3.000
 WAA  H3   C3   H2   107.32  3.000
 WAA  H3   C3   H1   106.84  3.000
 WAA  H2   C3   H1   107.37  3.000
 WAA  H3   C3   C2   111.88  3.000
 WAA  H2   C3   C2   112.85  3.000
 WAA  H1   C3   C2   110.28  3.000
 WAA  H5   C4   H4   106.29  3.000
 WAA  H5   C4   C5   111.02  3.000
 WAA  H4   C4   C5   107.05  3.000
 WAA  H5   C4   C2   109.35  3.000
 WAA  H4   C4   C2   110.60  3.000
 WAA  C5   C4   C2   112.33  3.000
 WAA  H7   C5   H6   105.82  3.000
 WAA  H7   C5   C6   109.54  3.000
 WAA  H6   C5   C6   110.83  3.000
 WAA  H7   C5   C4   109.06  3.000
 WAA  H6   C5   C4   111.09  3.000
 WAA  C6   C5   C4   110.37  3.000
 WAA  H9   C6   H8   106.28  3.000
 WAA  H9   C6   C7   108.83  3.000
 WAA  H8   C6   C7   109.79  3.000
 WAA  H9   C6   C5   108.26  3.000
 WAA  H8   C6   C5   109.86  3.000
 WAA  C7   C6   C5   113.55  3.000
 WAA  C14  C7   C9   105.39  3.000
 WAA  C9   C7   C8   113.49  3.000
 WAA  C14  C7   C8   109.82  3.000
 WAA  C9   C7   C6   109.33  3.000
 WAA  C14  C7   C6   108.77  3.000
 WAA  C8   C7   C6   109.86  3.000
 WAA  H12  C8   H11  107.32  3.000
 WAA  H12  C8   H10  106.25  3.000
 WAA  H11  C8   H10  107.57  3.000
 WAA  H12  C8   C7   110.57  3.000
 WAA  H11  C8   C7   112.33  3.000
 WAA  H10  C8   C7   112.48  3.000
 WAA  H13  C9   C10  106.13  3.000
 WAA  H13  C9   C7   103.34  3.000
 WAA  C10  C9   C7   111.02  3.000
 WAA  H13  C9   C2   105.41  3.000
 WAA  C7   C9   C2   117.17  3.000
 WAA  C10  C9   C2   112.56  3.000
 WAA  H15  C10  H14  104.98  3.000
 WAA  H15  C10  C11  109.36  3.000
 WAA  H14  C10  C11  108.82  3.000
 WAA  H15  C10  C9   111.09  3.000
 WAA  H14  C10  C9   110.19  3.000
 WAA  C11  C10  C9   112.13  3.000
 WAA  H16  C11  C12  119.22  3.000
 WAA  H16  C11  C10  116.97  3.000
 WAA  C12  C11  C10  123.82  3.000
 WAA  C14  C12  C13  117.39  3.000
 WAA  C14  C12  C11  121.83  3.000
 WAA  C13  C12  C11  120.75  3.000
 WAA  H17  C13  C17  119.31  3.000
 WAA  H17  C13  C12  116.56  3.000
 WAA  C17  C13  C12  124.12  3.000
 WAA  H18  C14  C15  106.03  3.000
 WAA  H18  C14  C12  106.79  3.000
 WAA  C15  C14  C12  109.50  3.000
 WAA  H18  C14  C7   106.37  3.000
 WAA  C15  C14  C7   115.11  3.000
 WAA  C12  C14  C7   112.45  3.000
 WAA  H20  C15  H19  106.87  3.000
 WAA  H20  C15  C16  109.66  3.000
 WAA  H19  C15  C16  108.48  3.000
 WAA  H20  C15  C14  110.55  3.000
 WAA  H19  C15  C14  110.42  3.000
 WAA  C16  C15  C14  110.76  3.000
 WAA  H22  C16  H21  105.46  3.000
 WAA  H22  C16  C17  109.76  3.000
 WAA  H21  C16  C17  110.33  3.000
 WAA  H22  C16  C15  109.73  3.000
 WAA  H21  C16  C15  109.81  3.000
 WAA  C17  C16  C15  111.58  3.000
 WAA  C18  C17  C16  118.43  3.000
 WAA  C16  C17  C13  119.93  3.000
 WAA  C18  C17  C13  121.63  3.000
 WAA  H23  C18  C20  107.60  3.000
 WAA  H23  C18  C19  107.88  3.000
 WAA  C20  C18  C19  110.71  3.000
 WAA  H23  C18  C17  107.67  3.000
 WAA  C19  C18  C17  111.56  3.000
 WAA  C20  C18  C17  111.22  3.000
 WAA  H26  C19  H25  107.32  3.000
 WAA  H26  C19  H24  107.79  3.000
 WAA  H25  C19  H24  107.81  3.000
 WAA  H26  C19  C18  110.63  3.000
 WAA  H25  C19  C18  111.65  3.000
 WAA  H24  C19  C18  111.46  3.000
 WAA  H29  C20  H28  107.34  3.000
 WAA  H29  C20  H27  107.87  3.000
 WAA  H28  C20  H27  107.87  3.000
 WAA  H29  C20  C18  111.71  3.000
 WAA  H28  C20  C18  110.60  3.000
 WAA  H27  C20  C18  111.27  3.000
 WAA  H30  N    CA   116.69  3.000
 WAA  H30  N    C1   120.11  3.000
 WAA  CA   N    C1   123.18  3.000
 WAA  H31  CA   CB   107.96  3.000
 WAA  H31  CA   C    108.11  3.000
 WAA  CB   CA   C    111.16  3.000
 WAA  H31  CA   N    108.65  3.000
 WAA  CB   CA   N    112.25  3.000
 WAA  C    CA   N    108.60  3.000
 WAA  OXT  C    O    124.00  3.000
 WAA  OXT  C    CA   111.43  3.000
 WAA  O    C    CA   124.56  3.000
 WAA  H33  CB   H32  106.08  3.000
 WAA  H33  CB   CG   110.45  3.000
 WAA  H32  CB   CG   111.05  3.000
 WAA  H33  CB   CA   106.61  3.000
 WAA  H32  CB   CA   109.13  3.000
 WAA  CG   CB   CA   113.19  3.000
 WAA  CD2  CG   CD1  105.98  3.000
 WAA  CD2  CG   CB   127.68  3.000
 WAA  CD1  CG   CB   126.29  3.000
 WAA  H34  CD1  NE1  120.44  3.000
 WAA  H34  CD1  CG   129.28  3.000
 WAA  NE1  CD1  CG   110.27  3.000
 WAA  CE3  CD2  CE2  118.81  3.000
 WAA  CE2  CD2  CG   107.04  3.000
 WAA  CE3  CD2  CG   134.14  3.000
 WAA  H35  NE1  CE2  125.73  3.000
 WAA  H35  NE1  CD1  124.89  3.000
 WAA  CE2  NE1  CD1  109.34  3.000
 WAA  CZ2  CE2  NE1  130.30  3.000
 WAA  CZ2  CE2  CD2  122.34  3.000
 WAA  NE1  CE2  CD2  107.37  3.000
 WAA  H36  CE3  CZ3  120.21  3.000
 WAA  H36  CE3  CD2  120.74  3.000
 WAA  CZ3  CE3  CD2  119.04  3.000
 WAA  H37  CZ2  CH2  121.27  3.000
 WAA  H37  CZ2  CE2  121.26  3.000
 WAA  CH2  CZ2  CE2  117.47  3.000
 WAA  H38  CZ3  CH2  119.21  3.000
 WAA  H38  CZ3  CE3  119.67  3.000
 WAA  CH2  CZ3  CE3  121.13  3.000
 WAA  H39  CH2  CZ3  119.33  3.000
 WAA  H39  CH2  CZ2  119.46  3.000
 WAA  CZ3  CH2  CZ2  121.21  3.000
 WAA  H40  OXT  C    110.32  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 WAA  CONST_01  CE2  NE1  CD1  CG      0.00   0.0  0
 WAA  CONST_02  CZ3  CE3  CD2  CG    180.00   0.0  0
 WAA  CONST_03  NE1  CE2  CD2  CG      0.00   0.0  0
 WAA  CONST_04  CZ2  CE2  CD2  CG    180.00   0.0  0
 WAA  CONST_05  CE3  CD2  CG   CD1   180.00   0.0  0
 WAA  CONST_06  CE2  CD2  CG   CD1     0.00   0.0  0
 WAA  CONST_07  CD2  CE2  NE1  CD1     0.00   0.0  0
 WAA  CONST_08  CZ2  CE2  NE1  CD1   180.00   0.0  0
 WAA  CONST_09  NE1  CD1  CG   CD2     0.00   0.0  0
 WAA  CONST_10  CH2  CZ3  CE3  CD2     0.00   0.0  0
 WAA  CONST_11  CH2  CZ2  CE2  CD2     0.00   0.0  0
 WAA  CONST_12  CE3  CD2  CE2  NE1   180.00   0.0  0
 WAA  CONST_13  CH2  CZ2  CE2  NE1   180.00   0.0  0
 WAA  CONST_14  CZ3  CE3  CD2  CE2     0.00   0.0  0
 WAA  CONST_15  CZ3  CH2  CZ2  CE2     0.00   0.0  0
 WAA  CONST_16  CZ2  CE2  CD2  CE3     0.00   0.0  0
 WAA  CONST_17  CZ2  CH2  CZ3  CE3     0.00   0.0  0
 WAA  CONST_18  NE1  CD1  CG   CB    180.00   0.0  0
 WAA  CONST_19  CE3  CD2  CG   CB      0.00   0.0  0
 WAA  CONST_20  CE2  CD2  CG   CB    180.00   0.0  0
 WAA  CONST_21  H35  NE1  CD1  CG    180.00   0.0  0
 WAA  CONST_22  H36  CE3  CD2  CG      0.00   0.0  0
 WAA  CONST_23  H34  CD1  CG   CD2   180.00   0.0  0
 WAA  CONST_24  H38  CZ3  CE3  CD2   180.00   0.0  0
 WAA  CONST_25  H37  CZ2  CE2  CD2   180.00   0.0  0
 WAA  CONST_26  H39  CH2  CZ2  CE2   180.00   0.0  0
 WAA  CONST_27  CA   N    C1   C2    180.00   0.0  0
 WAA  CONST_28  H30  N    C1   C2      0.00   0.0  0
 WAA  CONST_29  CA   N    C1   O1      0.00   0.0  0
 WAA  CONST_30  H40  OXT  C    CA    180.00   0.0  0
 WAA  Var_01    C13  C12  C11  C10  -178.02   0.0  0
 WAA  Var_02    C6   C5   C4   C2     59.76  30.0  1
 WAA  Var_03    C7   C6   C5   C4    -58.84  30.0  1
 WAA  Var_04    C12  C11  C10  C9     12.20  30.0  1
 WAA  Var_05    C17  C13  C12  C11   179.80  30.0  1
 WAA  Var_06    C16  C17  C13  C12     2.27  30.0  1
 WAA  Var_07    C15  C16  C17  C13    24.20  30.0  1
 WAA  Var_08    C17  C16  C15  C14   -53.86  30.0  1
 WAA  Var_09    H16  C11  C12  C13     1.95   0.0  0
 WAA  Var_10    C20  C18  C17  C13  -108.62  30.0  1
 WAA  Var_11    CD1  CG   CB   CA    -85.68  30.0  2
 WAA  Var_12    H27  C20  C18  C17    59.27  30.0  3
 WAA  Var_13    H24  C19  C18  C17   -57.52  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
 WAA  chir_01  C2   C9   C1   C4  positiv
 WAA  chir_02  C7   C9   C14  C6  negativ
 WAA  chir_03  C9   C10  C7   C2  positiv
 WAA  chir_04  C14  C12  C15  C7  positiv
 WAA  chir_05  CA   N    C    CB  positiv

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
 WAA  plan-1  CB   0.020
 WAA  plan-1  CG   0.020
 WAA  plan-1  CD1  0.020
 WAA  plan-1  CD2  0.020
 WAA  plan-1  NE1  0.020
 WAA  plan-1  CE2  0.020
 WAA  plan-1  CE3  0.020
 WAA  plan-1  CZ2  0.020
 WAA  plan-1  CZ3  0.020
 WAA  plan-1  CH2  0.020
 WAA  plan-1  H34  0.020
 WAA  plan-1  H35  0.020
 WAA  plan-1  H36  0.020
 WAA  plan-1  H37  0.020
 WAA  plan-1  H38  0.020
 WAA  plan-1  H39  0.020
 WAA  plan-2  O1   0.020
 WAA  plan-2  C1   0.020
 WAA  plan-2  C2   0.020
 WAA  plan-2  N    0.020
 WAA  plan-2  CA   0.020
 WAA  plan-2  H30  0.020
 WAA  plan-3  CA   0.020
 WAA  plan-3  C    0.020
 WAA  plan-3  O    0.020
 WAA  plan-3  OXT  0.020
 WAA  plan-3  H40  0.020
 WAA  plan-4  C10  0.020
 WAA  plan-4  C11  0.020
 WAA  plan-4  C12  0.020
 WAA  plan-4  C13  0.020
 WAA  plan-4  C14  0.020
 WAA  plan-4  H16  0.020

