# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 10:49:42 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O
#
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
 Y30  Y30  '3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid'  ligand  69  40  .  2021-08-25  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y30
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
 Y30  OAE  O   O     0  -0.534  -14.6077  -6.4733   1.6155
 Y30  CBA  C   C     0   0.418  -15.3501  -6.1394   2.5082
 Y30  OAG  O   OH1   0  -0.469  -15.4081  -6.7143   3.6961
 Y30  CBH  C   CR5   0   0.071  -16.2891  -5.0221   2.3889
 Y30  NAY  N   NR15  0  -0.606  -16.3545  -4.3261   1.2162
 Y30  CBJ  C   CR56  0   0.422  -17.2698  -3.3334   1.3309
 Y30  CAU  C   CR16  0  -0.336  -17.6947  -2.3927   0.3919
 Y30  CBD  C   CR6   0   0.021  -18.6714  -1.5178   0.8084
 Y30  CLI  CL  CL    0  -0.074  -19.2541  -0.3225  -0.3045
 Y30  CAQ  C   CR16  0  -0.319  -19.2235  -1.5444   2.1023
 Y30  CAT  C   CR16  0  -0.189  -18.7904  -2.4776   3.0155
 Y30  CBK  C   CR56  0  -0.126  -17.8041  -3.3941   2.6339
 Y30  CBI  C   CR5   0   0.269  -17.1757  -4.4906   3.2954
 Y30  CA   C   CH1   0  -0.429  -17.5223  -4.9540   4.6532
 Y30  C    C   C     0   0.695  -17.0310  -4.1529   5.8407
 Y30  NAX  N   NH1   0  -0.607  -16.1627  -3.1805   5.5254
 Y30  CBN  C   CT    0   0.053  -15.4764  -2.2763   6.4552
 Y30  CAA  C   CH3   0  -0.654  -16.4827  -1.4194   7.2230
 Y30  CAC  C   CH3   0  -0.657  -14.5994  -1.3715   5.5922
 Y30  CAB  C   CH3   0  -0.624  -14.5915  -3.0670   7.4210
 Y30  O    O   O     0  -0.508  -17.4089  -4.4099   6.9727
 Y30  N    N   NT    0  -0.388  -18.2331  -5.9654   4.9536
 Y30  CAJ  C   C1    0   0.228  -19.4777  -7.8317   4.7001
 Y30  OAD  O   O     0  -0.366  -20.0633  -8.6875   5.2001
 Y30  CAW  C   CH2   0  -0.565  -18.7974  -6.8606   4.0819
 Y30  CBF  C   CR6   0  -0.046  -18.7905  -6.9061   2.5986
 Y30  CAP  C   CR16  0  -0.272  -18.0279  -7.8529   1.9143
 Y30  CAS  C   CR16  0  -0.290  -17.9660  -7.8550   0.5347
 Y30  CAO  C   CR16  0  -0.301  -19.5137  -5.9809   1.8558
 Y30  CAR  C   CR16  0  -0.359  -19.4531  -5.9620   0.4717
 Y30  CBG  C   CR6   0   0.412  -18.6663  -6.8955  -0.1983
 Y30  OAZ  O   O2    0  -0.552  -18.5245  -6.9475  -1.5354
 Y30  CAV  C   CH2   0  -0.257  -19.2210  -5.9987  -2.3328
 Y30  CBE  C   CR6   0   0.243  -18.8846  -6.2897  -3.7625
 Y30  CAM  C   CR16  0  -0.313  -19.5469  -7.3063  -4.4452
 Y30  CAN  C   CR16  0  -0.362  -17.8859  -5.5814  -4.4178
 Y30  CAL  C   CR16  0  -0.167  -17.5494  -5.8706  -5.7331
 Y30  CBC  C   CR6   0  -0.089  -18.2246  -6.8864  -6.3900
 Y30  CLH  CL  CL    0  -0.116  -17.8158  -7.2533  -8.0327
 Y30  CAK  C   CR16  0  -0.179  -19.2247  -7.6110  -5.7575
 Y30  H1   H   HOH1  0   0.516  -14.7786  -7.4499   3.7434
 Y30  H2   H   HNR5  0   0.426  -15.7844  -4.5154   0.4065
 Y30  H3   H   HCR6  0   0.256  -17.2803  -2.3564  -0.6065
 Y30  H4   H   HCR6  0   0.232  -19.9862  -0.8279   2.3733
 Y30  H5   H   HCR6  0   0.261  -19.2096  -2.4974   4.0136
 Y30  H6   H   HNH1  0   0.398  -15.9057  -3.0963   4.5542
 Y30  H7   H   HCH3  0   0.214  -15.9529  -0.7070   7.8583
 Y30  H8   H   HCH3  0   0.266  -17.1144  -0.8531   6.5370
 Y30  H9   H   HCH3  0   0.257  -17.1229  -2.0247   7.8615
 Y30  H10  H   HCH3  0   0.230  -14.0407  -0.6798   6.2219
 Y30  H11  H   HCH3  0   0.228  -13.8780  -1.9523   5.0132
 Y30  H12  H   HCH3  0   0.257  -15.1990  -0.7796   4.8979
 Y30  H13  H   HCH3  0   0.240  -14.0117  -2.3809   8.0399
 Y30  H14  H   HCH3  0   0.197  -15.1809  -3.7002   8.0808
 Y30  H15  H   HCH3  0   0.233  -13.8909  -3.6989   6.8720
 Y30  H16  H   HCR6  0   0.247  -17.4661  -8.5948   2.4683
 Y30  H17  H   HCR6  0   0.258  -17.3681  -8.5938   0.0161
 Y30  H18  H   HCR6  0   0.254  -20.1357  -5.2496   2.3552
 Y30  H19  H   HCR6  0   0.265  -20.0170  -5.2076  -0.0589
 Y30  H20  H   HCH2  0   0.259  -18.9229  -4.9784  -2.0680
 Y30  H21  H   HCH2  0   0.214  -20.2996  -6.0823  -2.1653
 Y30  H22  H   HCR6  0   0.234  -20.3297  -7.8683  -3.9503
 Y30  H23  H   HCR6  0   0.245  -17.3570  -4.7861  -3.9069
 Y30  H24  H   HCR6  0   0.283  -16.7728  -5.3087  -6.2342
 Y30  H25  H   HCR6  0   0.289  -19.7460  -8.4003  -6.2817
 Y30  H26  H   HCH1  0   0.960  -20.9238  -4.3245   4.5801
 Y30  H27  H   H     0   0.693  -21.1848  -8.4956   1.9313
 Y30  H28  H   HCH2  0  -0.211  -21.4029  -4.1373   5.1178
 Y30  H29  H   HCH2  0  -0.273  -21.5417  -9.1008   1.6860

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
 Y30  CLH  CBC  single    1.732  0.020  1.732
 Y30  CBC  CAL  aromatic  1.385  0.020  1.385
 Y30  CBC  CAK  aromatic  1.388  0.020  1.388
 Y30  CAL  CAN  aromatic  1.388  0.020  1.388
 Y30  CAK  CAM  aromatic  1.385  0.020  1.385
 Y30  CAN  CBE  aromatic  1.389  0.020  1.389
 Y30  CAM  CBE  aromatic  1.392  0.020  1.392
 Y30  CBE  CAV  single    1.497  0.020  1.497
 Y30  CAV  OAZ  single    1.422  0.020  1.422
 Y30  OAZ  CBG  single    1.346  0.020  1.346
 Y30  CBG  CAS  aromatic  1.396  0.020  1.396
 Y30  CBG  CAR  aromatic  1.393  0.020  1.393
 Y30  CLI  CBD  single    1.734  0.020  1.734
 Y30  CAS  CAP  aromatic  1.381  0.020  1.381
 Y30  CAR  CAO  aromatic  1.386  0.020  1.386
 Y30  CAU  CBD  aromatic  1.376  0.020  1.376
 Y30  CAU  CBJ  aromatic  1.395  0.020  1.395
 Y30  CBD  CAQ  aromatic  1.407  0.020  1.407
 Y30  NAY  CBJ  aromatic  1.355  0.020  1.355
 Y30  NAY  CBH  aromatic  1.365  0.020  1.365
 Y30  CBJ  CBK  aromatic  1.410  0.020  1.410
 Y30  CAP  CBF  aromatic  1.395  0.020  1.395
 Y30  CAO  CBF  aromatic  1.390  0.020  1.390
 Y30  OAE  CBA  double    1.208  0.020  1.208
 Y30  CAQ  CAT  aromatic  1.376  0.020  1.376
 Y30  CBF  CAW  single    1.484  0.020  1.484
 Y30  CBH  CBA  single    1.464  0.020  1.464
 Y30  CBH  CBI  aromatic  1.375  0.020  1.375
 Y30  CBK  CAT  aromatic  1.399  0.020  1.399
 Y30  CBK  CBI  aromatic  1.426  0.020  1.426
 Y30  CBA  OAG  single    1.321  0.020  1.321
 Y30  CBI  CA   single    1.476  0.020  1.476
 Y30  CAW  N    single    1.371  0.020  1.371
 Y30  CA   N    single    1.272  0.020  1.272
 Y30  CA   C    single    1.514  0.020  1.514
 Y30  N    CAJ  single    2.258  0.020  2.258
 Y30  CAJ  OAD  double    1.151  0.020  1.151
 Y30  C    NAX  single    1.341  0.020  1.341
 Y30  C    O    double    1.221  0.020  1.221
 Y30  NAX  CBN  single    1.467  0.020  1.467
 Y30  CAA  CBN  single    1.528  0.020  1.528
 Y30  CBN  CAC  single    1.527  0.020  1.527
 Y30  CBN  CAB  single    1.530  0.020  1.530
 Y30  OAG  H1   single    0.832  0.020  0.971
 Y30  NAY  H2   single    0.868  0.020  1.014
 Y30  CAU  H3   single    0.929  0.020  1.085
 Y30  CAQ  H4   single    0.929  0.020  1.085
 Y30  CAT  H5   single    0.929  0.020  1.085
 Y30  NAX  H6   single    0.868  0.020  1.013
 Y30  CAA  H7   single    0.939  0.020  1.096
 Y30  CAA  H8   single    0.939  0.020  1.096
 Y30  CAA  H9   single    0.939  0.020  1.096
 Y30  CAC  H10  single    0.939  0.020  1.096
 Y30  CAC  H11  single    0.939  0.020  1.096
 Y30  CAC  H12  single    0.939  0.020  1.096
 Y30  CAB  H13  single    0.939  0.020  1.096
 Y30  CAB  H14  single    0.939  0.020  1.096
 Y30  CAB  H15  single    0.939  0.020  1.096
 Y30  CAP  H16  single    0.929  0.020  1.085
 Y30  CAS  H17  single    0.929  0.020  1.085
 Y30  CAO  H18  single    0.929  0.020  1.085
 Y30  CAR  H19  single    0.929  0.020  1.085
 Y30  CAV  H20  single    0.939  0.020  1.096
 Y30  CAV  H21  single    0.939  0.020  1.096
 Y30  CAM  H22  single    0.929  0.020  1.085
 Y30  CAN  H23  single    0.929  0.020  1.085
 Y30  CAL  H24  single    0.929  0.020  1.085
 Y30  CAK  H25  single    0.929  0.020  1.085
 Y30  CA   H26  single    0.939  0.020  1.096
 Y30  CAJ  H27  single    0.930  0.020  1.086
 Y30  CAW  H28  single    0.939  0.020  1.096
 Y30  CAW  H29  single    0.939  0.020  1.096

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
 Y30  CBH  CBA  OAG  112.16  3.000
 Y30  OAG  CBA  OAE  124.83  3.000
 Y30  CBH  CBA  OAE  123.01  3.000
 Y30  H1   OAG  CBA  110.22  3.000
 Y30  CBI  CBH  NAY  109.78  3.000
 Y30  CBI  CBH  CBA  130.90  3.000
 Y30  NAY  CBH  CBA  119.32  3.000
 Y30  H2   NAY  CBJ  125.98  3.000
 Y30  H2   NAY  CBH  124.55  3.000
 Y30  CBJ  NAY  CBH  109.45  3.000
 Y30  CBK  CBJ  CAU  122.38  3.000
 Y30  CBK  CBJ  NAY  107.62  3.000
 Y30  CAU  CBJ  NAY  129.98  3.000
 Y30  H3   CAU  CBD  122.01  3.000
 Y30  H3   CAU  CBJ  121.81  3.000
 Y30  CBD  CAU  CBJ  116.18  3.000
 Y30  CAQ  CBD  CLI  118.12  3.000
 Y30  CAQ  CBD  CAU  123.02  3.000
 Y30  CLI  CBD  CAU  118.86  3.000
 Y30  H4   CAQ  CAT  120.36  3.000
 Y30  H4   CAQ  CBD  119.66  3.000
 Y30  CAT  CAQ  CBD  119.98  3.000
 Y30  H5   CAT  CBK  120.82  3.000
 Y30  H5   CAT  CAQ  120.16  3.000
 Y30  CBK  CAT  CAQ  119.02  3.000
 Y30  CBI  CBK  CAT  133.43  3.000
 Y30  CBI  CBK  CBJ  107.14  3.000
 Y30  CAT  CBK  CBJ  119.41  3.000
 Y30  CA   CBI  CBK  124.37  3.000
 Y30  CA   CBI  CBH  129.54  3.000
 Y30  CBK  CBI  CBH  105.99  3.000
 Y30  H26  CA   N     66.44  3.000
 Y30  H26  CA   C    103.84  3.000
 Y30  N    CA   C    114.62  3.000
 Y30  H26  CA   CBI   98.88  3.000
 Y30  C    CA   CBI  118.63  3.000
 Y30  N    CA   CBI  126.73  3.000
 Y30  O    C    NAX  124.82  3.000
 Y30  O    C    CA   121.02  3.000
 Y30  NAX  C    CA   114.15  3.000
 Y30  H6   NAX  CBN  116.09  3.000
 Y30  H6   NAX  C    116.87  3.000
 Y30  CBN  NAX  C    126.91  3.000
 Y30  CAB  CBN  CAC  109.31  3.000
 Y30  CAB  CBN  CAA  110.70  3.000
 Y30  CAC  CBN  CAA  109.25  3.000
 Y30  CAB  CBN  NAX  110.61  3.000
 Y30  CAC  CBN  NAX  105.99  3.000
 Y30  CAA  CBN  NAX  110.84  3.000
 Y30  H9   CAA  H8   108.49  3.000
 Y30  H9   CAA  H7   107.88  3.000
 Y30  H8   CAA  H7   107.95  3.000
 Y30  H9   CAA  CBN  111.73  3.000
 Y30  H8   CAA  CBN  110.88  3.000
 Y30  H7   CAA  CBN  109.79  3.000
 Y30  H12  CAC  H11  108.29  3.000
 Y30  H12  CAC  H10  107.76  3.000
 Y30  H11  CAC  H10  107.77  3.000
 Y30  H12  CAC  CBN  111.42  3.000
 Y30  H11  CAC  CBN  111.33  3.000
 Y30  H10  CAC  CBN  110.12  3.000
 Y30  H15  CAB  H14  108.41  3.000
 Y30  H15  CAB  H13  107.96  3.000
 Y30  H14  CAB  H13  108.06  3.000
 Y30  H15  CAB  CBN  110.66  3.000
 Y30  H14  CAB  CBN  111.73  3.000
 Y30  H13  CAB  CBN  109.91  3.000
 Y30  CAW  N    CAJ   33.06  3.000
 Y30  CAJ  N    CA   159.85  3.000
 Y30  CAW  N    CA   126.79  3.000
 Y30  H27  CAJ  OAD   87.25  3.000
 Y30  H27  CAJ  N    122.85  3.000
 Y30  OAD  CAJ  N    147.81  3.000
 Y30  H29  CAW  H28   94.91  3.000
 Y30  H29  CAW  CBF   55.04  3.000
 Y30  H28  CAW  CBF  106.82  3.000
 Y30  H29  CAW  N    164.22  3.000
 Y30  H28  CAW  N     69.57  3.000
 Y30  CBF  CAW  N    130.82  3.000
 Y30  CAO  CBF  CAP  118.31  3.000
 Y30  CAO  CBF  CAW  120.76  3.000
 Y30  CAP  CBF  CAW  120.90  3.000
 Y30  H16  CAP  CAS  119.13  3.000
 Y30  H16  CAP  CBF  119.84  3.000
 Y30  CAS  CAP  CBF  121.04  3.000
 Y30  H17  CAS  CBG  119.65  3.000
 Y30  H17  CAS  CAP  120.28  3.000
 Y30  CBG  CAS  CAP  120.07  3.000
 Y30  H18  CAO  CAR  118.48  3.000
 Y30  H18  CAO  CBF  120.16  3.000
 Y30  CAR  CAO  CBF  121.35  3.000
 Y30  H19  CAR  CBG  121.75  3.000
 Y30  H19  CAR  CAO  118.49  3.000
 Y30  CBG  CAR  CAO  119.75  3.000
 Y30  OAZ  CBG  CAR  124.30  3.000
 Y30  CAR  CBG  CAS  119.44  3.000
 Y30  OAZ  CBG  CAS  116.26  3.000
 Y30  CAV  OAZ  CBG  118.68  3.000
 Y30  H21  CAV  H20  107.60  3.000
 Y30  H21  CAV  CBE  110.65  3.000
 Y30  H20  CAV  CBE  110.53  3.000
 Y30  H21  CAV  OAZ  110.24  3.000
 Y30  H20  CAV  OAZ  110.65  3.000
 Y30  CBE  CAV  OAZ  107.20  3.000
 Y30  CAN  CBE  CAM  118.89  3.000
 Y30  CAM  CBE  CAV  120.22  3.000
 Y30  CAN  CBE  CAV  120.87  3.000
 Y30  H22  CAM  CAK  119.12  3.000
 Y30  H22  CAM  CBE  119.91  3.000
 Y30  CAK  CAM  CBE  120.97  3.000
 Y30  H23  CAN  CAL  118.78  3.000
 Y30  H23  CAN  CBE  120.20  3.000
 Y30  CAL  CAN  CBE  121.01  3.000
 Y30  H24  CAL  CBC  120.74  3.000
 Y30  H24  CAL  CAN  120.31  3.000
 Y30  CBC  CAL  CAN  118.94  3.000
 Y30  CAK  CBC  CLH  119.46  3.000
 Y30  CAK  CBC  CAL  121.20  3.000
 Y30  CLH  CBC  CAL  119.34  3.000
 Y30  H25  CAK  CBC  120.50  3.000
 Y30  H25  CAK  CAM  120.51  3.000
 Y30  CBC  CAK  CAM  118.99  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
 Y30  CONST_01  CAU  CBJ  NAY  CBH   180.00   0.0  0
 Y30  CONST_02  CBK  CBJ  NAY  CBH     0.00   0.0  0
 Y30  CONST_03  CBJ  CBK  CBI  CBH     0.00   0.0  0
 Y30  CONST_04  CAT  CBK  CBI  CBH   180.00   0.0  0
 Y30  CONST_05  CBD  CAU  CBJ  NAY   180.00   0.0  0
 Y30  CONST_06  CAT  CBK  CBJ  NAY   180.00   0.0  0
 Y30  CONST_07  CBI  CBK  CBJ  NAY     0.00   0.0  0
 Y30  CONST_08  CBK  CBI  CBH  NAY     0.00   0.0  0
 Y30  CONST_09  CAQ  CBD  CAU  CBJ     0.00   0.0  0
 Y30  CONST_10  CBI  CBH  NAY  CBJ     0.00   0.0  0
 Y30  CONST_11  CAQ  CAT  CBK  CBJ     0.00   0.0  0
 Y30  CONST_12  CAT  CAQ  CBD  CAU     0.00   0.0  0
 Y30  CONST_13  CAT  CBK  CBJ  CAU     0.00   0.0  0
 Y30  CONST_14  CBI  CBK  CBJ  CAU   180.00   0.0  0
 Y30  CONST_15  CBK  CBJ  CAU  CBD     0.00   0.0  0
 Y30  CONST_16  CBK  CAT  CAQ  CBD     0.00   0.0  0
 Y30  CONST_17  CBI  CBK  CAT  CAQ   180.00   0.0  0
 Y30  CONST_18  CBG  CAS  CAP  CBF     0.00   0.0  0
 Y30  CONST_19  CBG  CAR  CAO  CBF     0.00   0.0  0
 Y30  CONST_20  CAR  CBG  CAS  CAP     0.00   0.0  0
 Y30  CONST_21  CAR  CAO  CBF  CAP     0.00   0.0  0
 Y30  CONST_22  CAO  CAR  CBG  CAS     0.00   0.0  0
 Y30  CONST_23  CAO  CBF  CAP  CAS     0.00   0.0  0
 Y30  CONST_24  CBC  CAL  CAN  CBE     0.00   0.0  0
 Y30  CONST_25  CBC  CAK  CAM  CBE     0.00   0.0  0
 Y30  CONST_26  CAL  CBC  CAK  CAM     0.00   0.0  0
 Y30  CONST_27  CAL  CAN  CBE  CAM     0.00   0.0  0
 Y30  CONST_28  CAK  CBC  CAL  CAN     0.00   0.0  0
 Y30  CONST_29  CAK  CAM  CBE  CAN     0.00   0.0  0
 Y30  CONST_30  CBJ  NAY  CBH  CBA   180.00   0.0  0
 Y30  CONST_31  CBK  CBI  CBH  CBA   180.00   0.0  0
 Y30  CONST_32  CA   CBI  CBH  NAY   180.00   0.0  0
 Y30  CONST_33  CLI  CBD  CAU  CBJ   180.00   0.0  0
 Y30  CONST_34  CA   CBI  CBK  CBJ   180.00   0.0  0
 Y30  CONST_35  CAT  CAQ  CBD  CLI   180.00   0.0  0
 Y30  CONST_36  CA   CBI  CBK  CAT     0.00   0.0  0
 Y30  CONST_37  CAS  CAP  CBF  CAW   180.00   0.0  0
 Y30  CONST_38  CAR  CAO  CBF  CAW   180.00   0.0  0
 Y30  CONST_39  OAZ  CBG  CAS  CAP   180.00   0.0  0
 Y30  CONST_40  OAZ  CBG  CAR  CAO   180.00   0.0  0
 Y30  CONST_41  CAL  CAN  CBE  CAV   180.00   0.0  0
 Y30  CONST_42  CAK  CAM  CBE  CAV   180.00   0.0  0
 Y30  CONST_43  CLH  CBC  CAK  CAM   180.00   0.0  0
 Y30  CONST_44  CLH  CBC  CAL  CAN   180.00   0.0  0
 Y30  CONST_45  H3   CAU  CBJ  NAY     0.00   0.0  0
 Y30  CONST_46  H5   CAT  CBK  CBJ   180.00   0.0  0
 Y30  CONST_47  H4   CAQ  CBD  CAU   180.00   0.0  0
 Y30  CONST_48  H2   NAY  CBJ  CAU     0.00   0.0  0
 Y30  CONST_49  H17  CAS  CAP  CBF   180.00   0.0  0
 Y30  CONST_50  H19  CAR  CAO  CBF   180.00   0.0  0
 Y30  CONST_51  H18  CAO  CBF  CAP   180.00   0.0  0
 Y30  CONST_52  H16  CAP  CBF  CAO   180.00   0.0  0
 Y30  CONST_53  H24  CAL  CAN  CBE   180.00   0.0  0
 Y30  CONST_54  H25  CAK  CAM  CBE   180.00   0.0  0
 Y30  CONST_55  H23  CAN  CBE  CAM   180.00   0.0  0
 Y30  CONST_56  H22  CAM  CBE  CAN   180.00   0.0  0
 Y30  CONST_57  H1   OAG  CBA  CBH   180.00   0.0  0
 Y30  CONST_58  OAD  CAJ  N    CA    180.00   0.0  0
 Y30  CONST_59  CBN  NAX  C    CA    180.00   0.0  0
 Y30  CONST_60  O    C    NAX  CBN     0.00   0.0  0
 Y30  CONST_61  CAW  N    CAJ  OAD   180.00   0.0  0
 Y30  CONST_62  H6   NAX  C    CA      0.00   0.0  0
 Y30  Var_01    NAY  CBH  CBA  OAE     0.90  30.0  2
 Y30  Var_02    CAP  CBF  CAW  N     107.41  30.0  3
 Y30  Var_03    CBE  CAV  OAZ  CBG  -179.91  30.0  1
 Y30  Var_04    CAN  CBE  CAV  OAZ   -97.07  30.0  2
 Y30  Var_05    CBF  CAW  N    CA     -1.96  30.0  3
 Y30  Var_06    CAA  CBN  NAX  C     -61.94  30.0  3
 Y30  Var_07    H7   CAA  CBN  NAX  -176.15  30.0  3
 Y30  Var_08    H10  CAC  CBN  NAX  -178.94  30.0  3
 Y30  Var_09    H13  CAB  CBN  NAX   174.37  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
 Y30  chir_01  CA  CBI  N  C  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
 Y30  plan-1  CAW  0.020
 Y30  plan-1  CBF  0.020
 Y30  plan-1  CAP  0.020
 Y30  plan-1  CAS  0.020
 Y30  plan-1  CAO  0.020
 Y30  plan-1  CAR  0.020
 Y30  plan-1  CBG  0.020
 Y30  plan-1  OAZ  0.020
 Y30  plan-1  H16  0.020
 Y30  plan-1  H17  0.020
 Y30  plan-1  H18  0.020
 Y30  plan-1  H19  0.020
 Y30  plan-2  CAV  0.020
 Y30  plan-2  CBE  0.020
 Y30  plan-2  CAM  0.020
 Y30  plan-2  CAN  0.020
 Y30  plan-2  CAL  0.020
 Y30  plan-2  CBC  0.020
 Y30  plan-2  CLH  0.020
 Y30  plan-2  CAK  0.020
 Y30  plan-2  H22  0.020
 Y30  plan-2  H23  0.020
 Y30  plan-2  H24  0.020
 Y30  plan-2  H25  0.020
 Y30  plan-3  CBA  0.020
 Y30  plan-3  CBH  0.020
 Y30  plan-3  NAY  0.020
 Y30  plan-3  CBJ  0.020
 Y30  plan-3  CAU  0.020
 Y30  plan-3  CBD  0.020
 Y30  plan-3  CLI  0.020
 Y30  plan-3  CAQ  0.020
 Y30  plan-3  CAT  0.020
 Y30  plan-3  CBK  0.020
 Y30  plan-3  CBI  0.020
 Y30  plan-3  CA   0.020
 Y30  plan-3  H2   0.020
 Y30  plan-3  H3   0.020
 Y30  plan-3  H4   0.020
 Y30  plan-3  H5   0.020
 Y30  plan-4  CA   0.020
 Y30  plan-4  C    0.020
 Y30  plan-4  NAX  0.020
 Y30  plan-4  CBN  0.020
 Y30  plan-4  O    0.020
 Y30  plan-4  H6   0.020
 Y30  plan-5  CA   0.020
 Y30  plan-5  N    0.020
 Y30  plan-5  CAJ  0.020
 Y30  plan-5  OAD  0.020
 Y30  plan-5  CAW  0.020
 Y30  plan-5  H27  0.020
 Y30  plan-6  OAE  0.020
 Y30  plan-6  CBA  0.020
 Y30  plan-6  OAG  0.020
 Y30  plan-6  CBH  0.020
 Y30  plan-6  H1   0.020

