# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 03:39:01 2020
#   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  75  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.511   0.8165   2.1086   0.8637
 WAA  C1   C  C      0   0.621   1.2005   1.2443   0.0833
 WAA  C2   C  CT     0  -0.233   0.2392   0.4400  -0.8149
 WAA  C3   C  CH3    0  -0.708   0.7575  -0.9942  -1.0091
 WAA  C4   C  CH2    0  -0.395   0.2467   1.2015  -2.1585
 WAA  C5   C  CH2    0  -0.442  -0.8515   0.7425  -3.1001
 WAA  C6   C  CH2    0  -0.414  -2.2165   0.9211  -2.4531
 WAA  C7   C  CT     0  -0.074  -2.3763   0.1447  -1.1388
 WAA  C8   C  CH3    0  -0.681  -2.5565  -1.3463  -1.4429
 WAA  C9   C  CH1    0  -0.168  -1.1810   0.4851  -0.1994
 WAA  C10  C  CH2    0  -0.482  -1.2682  -0.2957   1.1099
 WAA  C11  C  C1     0  -0.292  -2.6501  -0.3227   1.6715
 WAA  C12  C  C      0   0.141  -3.7383   0.0725   1.0029
 WAA  C13  C  C1     0  -0.363  -5.0687  -0.0637   1.5955
 WAA  C14  C  CH1    0  -0.259  -3.6369   0.6613  -0.3922
 WAA  C15  C  CH2    0  -0.464  -4.9643   0.5453  -1.1747
 WAA  C16  C  CH2    0  -0.507  -5.9532  -0.4819  -0.6300
 WAA  C17  C  C      0   0.175  -6.1482  -0.3224   0.8504
 WAA  C18  C  CH1    0  -0.330  -7.5187  -0.5010   1.4442
 WAA  C19  C  CH3    0  -0.648  -8.4702   0.6031   0.9784
 WAA  C20  C  CH3    0  -0.650  -8.0901  -1.8829   1.1239
 WAA  N    N  NH1    0  -0.633   2.5043   0.9752  -0.0694
 WAA  CA   C  CH1    0  -0.150   3.5285   1.8136   0.5028
 WAA  C    C  C      0   0.402   3.5416   3.2462  -0.0892
 WAA  O    O  O      0  -0.588   2.9591   3.4322  -1.1699
 WAA  CB   C  CH2    0  -0.592   4.9051   1.1653   0.2946
 WAA  CG   C  C      0   0.033   4.9941  -0.2363   0.8045
 WAA  CD1  C  C1     0  -0.085   5.2323  -0.6289   2.0916
 WAA  CD2  C  C      0   0.020   4.7882  -1.4424   0.0573
 WAA  NE1  N  NC1    0  -0.687   5.1796  -1.9921   2.1888
 WAA  CE2  C  C      0   0.355   4.9114  -2.5216   0.9620
 WAA  CE3  C  C1     0  -0.387   4.5220  -1.7173  -1.2897
 WAA  CZ2  C  C1     0  -0.306   4.7676  -3.8487   0.5597
 WAA  CZ3  C  C1     0  -0.266   4.3747  -3.0301  -1.6922
 WAA  CH2  C  C1     0  -0.286   4.4949  -4.0863  -0.7738
 WAA  OXT  O  OC    -1  -0.621   4.1893   4.0791   0.5776
 WAA  H1   H  HCH3   0   0.244   1.0731  -1.4553  -0.0729
 WAA  H2   H  HCH3   0   0.256   0.0005  -1.6398  -1.4434
 WAA  H3   H  HCH3   0   0.228   1.6121  -1.0356  -1.6879
 WAA  H4   H  HCH2   0   0.227   0.1111   2.2706  -1.9628
 WAA  H5   H  HCH2   0   0.226   1.2278   1.1017  -2.6292
 WAA  H6   H  HCH2   0   0.233  -0.8076   1.3341  -4.0181
 WAA  H7   H  HCH2   0   0.218  -0.6912  -0.2950  -3.4076
 WAA  H8   H  HCH2   0   0.212  -2.3638   1.9902  -2.2548
 WAA  H9   H  HCH2   0   0.228  -2.9969   0.6340  -3.1623
 WAA  H10  H  HCH3   0   0.234  -2.5184  -1.9639  -0.5455
 WAA  H11  H  HCH3   0   0.236  -3.5290  -1.5189  -1.9092
 WAA  H12  H  HCH3   0   0.231  -1.8146  -1.7316  -2.1401
 WAA  H13  H  HCH1   0   0.222  -1.3392   1.5376   0.0606
 WAA  H14  H  HCH2   0   0.230  -0.9224  -1.3285   0.9810
 WAA  H15  H  HCH2   0   0.245  -0.5858   0.1419   1.8439
 WAA  H16  H  H      0   0.222  -2.7658  -0.7325   2.6717
 WAA  H17  H  H      0   0.226  -5.1521  -0.0161   2.6781
 WAA  H18  H  HCH1   0   0.242  -3.4691   1.7361  -0.2489
 WAA  H19  H  HCH2   0   0.234  -5.4619   1.5174  -1.1627
 WAA  H20  H  HCH2   0   0.238  -4.7755   0.3280  -2.2271
 WAA  H21  H  HCH2   0   0.236  -6.8969  -0.3870  -1.1717
 WAA  H22  H  HCH2   0   0.240  -5.5944  -1.4968  -0.8356
 WAA  H23  H  HCH1   0   0.230  -7.4212  -0.4197   2.5320
 WAA  H24  H  HCH3   0   0.228  -9.4553   0.4798   1.4323
 WAA  H25  H  HCH3   0   0.229  -8.0964   1.5900   1.2537
 WAA  H26  H  HCH3   0   0.217  -8.6068   0.5865  -0.1048
 WAA  H27  H  HCH3   0   0.220  -8.2253  -2.0226   0.0495
 WAA  H28  H  HCH3   0   0.228  -7.4337  -2.6760   1.4847
 WAA  H29  H  HCH3   0   0.229  -9.0651  -2.0175   1.5953
 WAA  H30  H  HNH1   0   0.382   2.7750   0.3170  -0.7794
 WAA  H31  H  HCH1   0   0.228   3.3575   1.8857   1.5806
 WAA  H32  H  HCH2   0   0.242   5.1559   1.1881  -0.7717
 WAA  H33  H  HCH2   0   0.259   5.6421   1.7964   0.7922
 WAA  H34  H  H      0   0.279   5.4383  -0.0268   2.9632
 WAA  H35  H  HNC1   0   0.407   5.3482  -2.5163   3.0307
 WAA  H36  H  H      0   0.241   4.4418  -0.9166  -2.0168
 WAA  H37  H  H      0   0.257   4.8652  -4.6637   1.2660
 WAA  H38  H  H      0   0.245   4.1664  -3.2521  -2.7310
 WAA  H39  H  H      0   0.247   4.3752  -5.1055  -1.1180

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    1.529  0.020  1.529
 WAA  C18  C19  single    1.530  0.020  1.530
 WAA  C18  C17  single    1.504  0.020  1.504
 WAA  C17  C13  double    1.337  0.020  1.337
 WAA  C17  C16  single    1.502  0.020  1.502
 WAA  C13  C12  single    1.463  0.020  1.463
 WAA  C16  C15  single    1.526  0.020  1.526
 WAA  C12  C11  double    1.337  0.020  1.337
 WAA  C12  C14  single    1.518  0.020  1.518
 WAA  C11  C10  single    1.492  0.020  1.492
 WAA  C15  C14  single    1.545  0.020  1.545
 WAA  C8   C7   single    1.532  0.020  1.532
 WAA  C14  C7   single    1.553  0.020  1.553
 WAA  C10  C9   single    1.527  0.020  1.527
 WAA  C7   C9   single    1.558  0.020  1.558
 WAA  C7   C6   single    1.535  0.020  1.535
 WAA  C9   C2   single    1.549  0.020  1.549
 WAA  C3   C2   single    1.537  0.020  1.537
 WAA  C6   C5   single    1.521  0.020  1.521
 WAA  C2   C1   single    1.542  0.020  1.542
 WAA  C2   C4   single    1.544  0.020  1.544
 WAA  O1   C1   double    1.226  0.020  1.226
 WAA  C5   C4   single    1.518  0.020  1.518
 WAA  C1   N    single    1.340  0.020  1.340
 WAA  N    CA   single    1.442  0.020  1.442
 WAA  O    C    deloc     1.242  0.020  1.242
 WAA  C    CA   single    1.550  0.020  1.550
 WAA  C    OXT  deloc     1.248  0.020  1.248
 WAA  CA   CB   single    1.536  0.020  1.536
 WAA  CB   CG   single    1.494  0.020  1.494
 WAA  CG   CD1  aromatic  1.367  0.020  1.367
 WAA  CG   CD2  aromatic  1.434  0.020  1.434
 WAA  CD1  NE1  aromatic  1.368  0.020  1.368
 WAA  CD2  CE3  aromatic  1.400  0.020  1.400
 WAA  CD2  CE2  aromatic  1.414  0.020  1.414
 WAA  CE3  CZ3  aromatic  1.381  0.020  1.381
 WAA  NE1  CE2  aromatic  1.363  0.020  1.363
 WAA  CE2  CZ2  aromatic  1.394  0.020  1.394
 WAA  CZ3  CH2  aromatic  1.405  0.020  1.405
 WAA  CZ2  CH2  aromatic  1.382  0.020  1.382
 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

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   115.82  3.000
 WAA  N    C1   O1   121.25  3.000
 WAA  C2   C1   O1   122.90  3.000
 WAA  C9   C2   C4   109.63  3.000
 WAA  C4   C2   C3   110.39  3.000
 WAA  C9   C2   C3   112.75  3.000
 WAA  C4   C2   C1   104.27  3.000
 WAA  C3   C2   C1   110.48  3.000
 WAA  C9   C2   C1   108.97  3.000
 WAA  H3   C3   H2   105.93  3.000
 WAA  H3   C3   H1   106.93  3.000
 WAA  H2   C3   H1   107.08  3.000
 WAA  H3   C3   C2   112.20  3.000
 WAA  H2   C3   C2   111.73  3.000
 WAA  H1   C3   C2   112.56  3.000
 WAA  H5   C4   H4   106.10  3.000
 WAA  H5   C4   C5   110.78  3.000
 WAA  H4   C4   C5   108.45  3.000
 WAA  H5   C4   C2   109.52  3.000
 WAA  H4   C4   C2   108.98  3.000
 WAA  C5   C4   C2   112.77  3.000
 WAA  H7   C5   H6   105.74  3.000
 WAA  H7   C5   C6   111.25  3.000
 WAA  H6   C5   C6   109.25  3.000
 WAA  H7   C5   C4   110.80  3.000
 WAA  H6   C5   C4   109.16  3.000
 WAA  C6   C5   C4   110.49  3.000
 WAA  H9   C6   H8   106.10  3.000
 WAA  H9   C6   C7   110.39  3.000
 WAA  H8   C6   C7   108.91  3.000
 WAA  H9   C6   C5   109.51  3.000
 WAA  H8   C6   C5   108.17  3.000
 WAA  C7   C6   C5   113.47  3.000
 WAA  C14  C7   C9   105.08  3.000
 WAA  C9   C7   C8   114.99  3.000
 WAA  C14  C7   C8   108.88  3.000
 WAA  C9   C7   C6   109.02  3.000
 WAA  C14  C7   C6   109.14  3.000
 WAA  C8   C7   C6   109.54  3.000
 WAA  H12  C8   H11  106.11  3.000
 WAA  H12  C8   H10  107.64  3.000
 WAA  H11  C8   H10  107.04  3.000
 WAA  H12  C8   C7   113.04  3.000
 WAA  H11  C8   C7   110.07  3.000
 WAA  H10  C8   C7   112.57  3.000
 WAA  H13  C9   C10  106.23  3.000
 WAA  H13  C9   C7   104.02  3.000
 WAA  C10  C9   C7   111.19  3.000
 WAA  H13  C9   C2   104.76  3.000
 WAA  C7   C9   C2   117.23  3.000
 WAA  C10  C9   C2   112.23  3.000
 WAA  H15  C10  H14  105.01  3.000
 WAA  H15  C10  C11  109.43  3.000
 WAA  H14  C10  C11  108.62  3.000
 WAA  H15  C10  C9   109.58  3.000
 WAA  H14  C10  C9   111.27  3.000
 WAA  C11  C10  C9   112.64  3.000
 WAA  H16  C11  C12  119.01  3.000
 WAA  H16  C11  C10  116.86  3.000
 WAA  C12  C11  C10  124.08  3.000
 WAA  C14  C12  C13  117.99  3.000
 WAA  C14  C12  C11  121.33  3.000
 WAA  C13  C12  C11  120.68  3.000
 WAA  H17  C13  C17  120.11  3.000
 WAA  H17  C13  C12  117.99  3.000
 WAA  C17  C13  C12  121.78  3.000
 WAA  H18  C14  C15  105.72  3.000
 WAA  H18  C14  C12  105.68  3.000
 WAA  C15  C14  C12  112.27  3.000
 WAA  H18  C14  C7   105.33  3.000
 WAA  C15  C14  C7   115.39  3.000
 WAA  C12  C14  C7   111.54  3.000
 WAA  H20  C15  H19  105.47  3.000
 WAA  H20  C15  C16  108.80  3.000
 WAA  H19  C15  C16  107.45  3.000
 WAA  H20  C15  C14  110.78  3.000
 WAA  H19  C15  C14  108.60  3.000
 WAA  C16  C15  C14  115.24  3.000
 WAA  H22  C16  H21  105.68  3.000
 WAA  H22  C16  C17  109.01  3.000
 WAA  H21  C16  C17  111.56  3.000
 WAA  H22  C16  C15  110.13  3.000
 WAA  H21  C16  C15  108.93  3.000
 WAA  C17  C16  C15  111.37  3.000
 WAA  C18  C17  C16  119.66  3.000
 WAA  C16  C17  C13  117.72  3.000
 WAA  C18  C17  C13  122.59  3.000
 WAA  H23  C18  C20  107.96  3.000
 WAA  H23  C18  C19  107.71  3.000
 WAA  C20  C18  C19  110.85  3.000
 WAA  H23  C18  C17  107.59  3.000
 WAA  C19  C18  C17  111.14  3.000
 WAA  C20  C18  C17  111.41  3.000
 WAA  H26  C19  H25  107.88  3.000
 WAA  H26  C19  H24  107.33  3.000
 WAA  H25  C19  H24  107.85  3.000
 WAA  H26  C19  C18  111.65  3.000
 WAA  H25  C19  C18  111.28  3.000
 WAA  H24  C19  C18  110.67  3.000
 WAA  H29  C20  H28  107.77  3.000
 WAA  H29  C20  H27  107.37  3.000
 WAA  H28  C20  H27  107.87  3.000
 WAA  H29  C20  C18  110.78  3.000
 WAA  H28  C20  C18  111.28  3.000
 WAA  H27  C20  C18  111.59  3.000
 WAA  H30  N    CA   118.01  3.000
 WAA  H30  N    C1   118.29  3.000
 WAA  CA   N    C1   121.95  3.000
 WAA  H31  CA   CB   107.55  3.000
 WAA  H31  CA   C    108.47  3.000
 WAA  CB   CA   C    109.32  3.000
 WAA  H31  CA   N    108.56  3.000
 WAA  CB   CA   N    109.72  3.000
 WAA  C    CA   N    113.06  3.000
 WAA  OXT  C    O    127.48  3.000
 WAA  OXT  C    CA   114.65  3.000
 WAA  O    C    CA   117.83  3.000
 WAA  H33  CB   H32  106.10  3.000
 WAA  H33  CB   CG   110.30  3.000
 WAA  H32  CB   CG   109.76  3.000
 WAA  H33  CB   CA   107.43  3.000
 WAA  H32  CB   CA   109.17  3.000
 WAA  CG   CB   CA   113.78  3.000
 WAA  CD2  CG   CD1  105.91  3.000
 WAA  CD2  CG   CB   127.07  3.000
 WAA  CD1  CG   CB   126.96  3.000
 WAA  H34  CD1  NE1  120.41  3.000
 WAA  H34  CD1  CG   129.32  3.000
 WAA  NE1  CD1  CG   110.28  3.000
 WAA  CE3  CD2  CE2  118.84  3.000
 WAA  CE2  CD2  CG   107.23  3.000
 WAA  CE3  CD2  CG   133.93  3.000
 WAA  H35  NE1  CE2  125.73  3.000
 WAA  H35  NE1  CD1  124.92  3.000
 WAA  CE2  NE1  CD1  109.32  3.000
 WAA  CZ2  CE2  NE1  130.53  3.000
 WAA  CZ2  CE2  CD2  122.21  3.000
 WAA  NE1  CE2  CD2  107.26  3.000
 WAA  H36  CE3  CZ3  119.90  3.000
 WAA  H36  CE3  CD2  120.94  3.000
 WAA  CZ3  CE3  CD2  119.16  3.000
 WAA  H37  CZ2  CH2  121.18  3.000
 WAA  H37  CZ2  CE2  121.27  3.000
 WAA  CH2  CZ2  CE2  117.55  3.000
 WAA  H38  CZ3  CH2  119.32  3.000
 WAA  H38  CZ3  CE3  119.68  3.000
 WAA  CH2  CZ3  CE3  121.00  3.000
 WAA  H39  CH2  CZ3  119.38  3.000
 WAA  H39  CH2  CZ2  119.38  3.000
 WAA  CZ3  CH2  CZ2  121.24  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  Var_01    C6   C5   C4   C2     58.45  30.0  1
 WAA  Var_02    C7   C6   C5   C4    -59.02  30.0  1
 WAA  Var_03    C12  C11  C10  C9     11.47  30.0  1
 WAA  Var_04    C13  C12  C11  C10   176.16  30.0  1
 WAA  Var_05    C17  C13  C12  C11  -146.55  30.0  1
 WAA  Var_06    C16  C17  C13  C12     0.47  30.0  1
 WAA  Var_07    C15  C16  C17  C13   -40.81  30.0  1
 WAA  Var_08    C17  C16  C15  C14    49.15  30.0  1
 WAA  Var_09    C20  C18  C17  C13  -120.37  30.0  1
 WAA  Var_10    CD1  CG   CB   CA    -82.72  30.0  2
 WAA  Var_11    H27  C20  C18  C17   -62.87  30.0  3
 WAA  Var_12    H24  C19  C18  C17  -178.65  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

