# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:02:41 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@@H]3CC[C@@H](CN)CC3
#
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
 89S  89S  Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide  ligand  84  38  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_89S
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
 89S  CAA  C  CH3   0  -0.663  -12.7583   3.4744   1.4274
 89S  CAM  C  CH2   0  -0.419  -11.9053   2.5407   0.5796
 89S  CAO  C  CH2   0  -0.406  -10.4132   2.6859   0.8534
 89S  CAP  C  CH2   0  -0.411   -9.5509   1.7572   0.0072
 89S  CAQ  C  CH2   0  -0.411   -8.0593   1.9069   0.2799
 89S  CAR  C  CH2   0  -0.421   -7.1959   0.9857  -0.5738
 89S  CAS  C  CH2   0  -0.427   -5.7051   1.1645  -0.3173
 89S  CAT  C  CH2   0  -0.280   -4.8534   0.2529  -1.1934
 89S  NBB  N  NH1   0  -0.648   -3.4322   0.4642  -1.0175
 89S  C    C  C     0   0.567   -2.7100  -0.1371  -0.0647
 89S  O    O  O     0  -0.501   -3.1727  -0.9653   0.7047
 89S  CA   C  CH1   0  -0.183   -1.2531   0.3235   0.0845
 89S  N    N  NH1   0  -0.634   -0.4209  -0.8007   0.4238
 89S  CBF  C  C     0   0.594   -0.3068  -1.8845  -0.3615
 89S  OAD  O  O     0  -0.498   -0.9779  -2.0258  -1.3756
 89S  CBK  C  CH1   0  -0.383    0.6939  -2.9191   0.1067
 89S  CAW  C  CH2   0  -0.419    1.5866  -3.3859  -1.0416
 89S  CAU  C  CH2   0  -0.424    2.5889  -4.4279  -0.5601
 89S  CBJ  C  CH1   0  -0.224    1.9068  -5.6257   0.0981
 89S  CAN  C  CH2   0  -0.268    2.9468  -6.6317   0.5791
 89S  NAB  N  NH2   0  -0.806    2.3411  -7.8411   1.1186
 89S  CAV  C  CH2   0  -0.435    0.9820  -5.1579   1.2212
 89S  CAX  C  CH2   0  -0.412   -0.0227  -4.1148   0.7412
 89S  CB   C  CH2   0  -0.584   -0.6725   1.1477  -1.0805
 89S  CG   C  CR6   0   0.142    0.7760   1.4686  -0.8476
 89S  CD2  C  CR16  0  -0.289    1.1566   2.5124  -0.0042
 89S  CE2  C  CR16  0  -0.334    2.4875   2.7706   0.2673
 89S  CD1  C  CR16  0  -0.300    1.7817   0.6995  -1.4153
 89S  CE1  C  CR16  0  -0.365    3.1268   0.9419  -1.1581
 89S  CZ   C  CR6   0   0.383    3.4848   1.9810  -0.3059
 89S  OH   O  O2    0  -0.479    4.7572   2.3013   0.0167
 89S  CAY  C  CH2   0  -0.203    5.8034   1.5147  -0.4981
 89S  CBG  C  CR6   0   0.140    7.1064   1.9951   0.0683
 89S  CAG  C  CR16  0  -0.371    7.1953   2.7478   1.2322
 89S  CAE  C  CR16  0  -0.057    8.4511   3.1134   1.6964
 89S  NBA  N  N     0  -0.409    9.5875   2.7844   1.0954
 89S  CAF  C  CR16  0  -0.060    9.4973   2.0621  -0.0163
 89S  CAH  C  CR16  0  -0.359    8.2950   1.6490  -0.5654
 89S  H1   H  HCH3  0   0.226  -13.8217   3.3432   1.2231
 89S  H2   H  HCH3  0   0.216  -12.6031   3.2939   2.4928
 89S  H3   H  HCH3  0   0.216  -12.5124   4.5199   1.2324
 89S  H4   H  HCH2  0   0.210  -12.2070   1.5042   0.7606
 89S  H5   H  HCH2  0   0.210  -12.0982   2.7314  -0.4807
 89S  H6   H  HCH2  0   0.205  -10.1117   3.7240   0.6733
 89S  H7   H  HCH2  0   0.206  -10.2202   2.4938   1.9147
 89S  H8   H  HCH2  0   0.207   -9.8512   0.7190   0.1881
 89S  H9   H  HCH2  0   0.207   -9.7455   1.9493  -1.0537
 89S  H10  H  HCH2  0   0.208   -7.7614   2.9462   0.1022
 89S  H11  H  HCH2  0   0.209   -7.8619   1.7106   1.3393
 89S  H12  H  HCH2  0   0.213   -7.4790  -0.0556  -0.3852
 89S  H13  H  HCH2  0   0.211   -7.4066   1.1723  -1.6325
 89S  H14  H  HCH2  0   0.218   -5.4229   2.2051  -0.5056
 89S  H15  H  HCH2  0   0.223   -5.4826   0.9633   0.7346
 89S  H16  H  HCH2  0   0.238   -5.0846  -0.7933  -0.9897
 89S  H17  H  HCH2  0   0.244   -5.0802   0.4302  -2.2458
 89S  H18  H  HNH1  0   0.412   -2.9988   1.1529  -1.6084
 89S  H19  H  HCH1  0   0.300   -1.2573   0.9689   0.9682
 89S  H20  H  HNH1  0   0.401    0.1937  -0.7087   1.2145
 89S  H21  H  HCH1  0   0.242    1.3333  -2.4677   0.8748
 89S  H22  H  HCH2  0   0.222    0.9653  -3.8132  -1.8334
 89S  H23  H  HCH2  0   0.233    2.1151  -2.5354  -1.4808
 89S  H24  H  HCH2  0   0.228    3.1974  -4.7664  -1.4034
 89S  H25  H  HCH2  0   0.209    3.2790  -3.9625   0.1536
 89S  H26  H  HCH1  0   0.208    1.2878  -6.1229  -0.6607
 89S  H27  H  HCH2  0   0.219    3.5651  -6.9204  -0.2757
 89S  H28  H  HCH2  0   0.183    3.6212  -6.1261   1.2882
 89S  H29  H  HNH2  0   0.346    3.0640  -8.5291   1.2861
 89S  H30  H  HNH2  0   0.342    1.9414  -7.6490   2.0281
 89S  H32  H  HCH2  0   0.232    0.4396  -6.0060   1.6461
 89S  H33  H  HCH2  0   0.209    1.5843  -4.7318   2.0327
 89S  H34  H  HCH2  0   0.238   -0.6417  -3.7811   1.5779
 89S  H35  H  HCH2  0   0.223   -0.6975  -4.5659   0.0069
 89S  H36  H  HCH2  0   0.268   -0.7858   0.6033  -2.0190
 89S  H37  H  HCH2  0   0.263   -1.2360   2.0802  -1.1676
 89S  H38  H  HCR6  0   0.251    0.3995   3.1392   0.4536
 89S  H39  H  HCR6  0   0.262    2.7630   3.5879   0.9225
 89S  H40  H  HCR6  0   0.249    1.5218  -0.1141  -2.0824
 89S  H41  H  HCR6  0   0.280    3.8681   0.3133  -1.6326
 89S  H42  H  HCH2  0   0.257    5.6690   0.4590  -0.2304
 89S  H43  H  HCH2  0   0.250    5.8361   1.5666  -1.5925
 89S  H44  H  HCR6  0   0.267    6.3166   3.0547   1.7815
 89S  H45  H  HCR6  0   0.264    8.5354   3.7025   2.6030
 89S  H46  H  HCR6  0   0.265   10.4305   1.8010  -0.5029
 89S  H47  H  HCR6  0   0.269    8.2929   1.0677  -1.4790

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
 89S  CAV  CAX  single    1.526  0.020  1.526
 89S  CAV  CBJ  single    1.528  0.020  1.528
 89S  NAB  CAN  single    1.456  0.020  1.456
 89S  CAN  CBJ  single    1.525  0.020  1.525
 89S  CAX  CBK  single    1.532  0.020  1.532
 89S  CBK  CBF  single    1.514  0.020  1.514
 89S  CBK  CAW  single    1.528  0.020  1.528
 89S  CBJ  CAU  single    1.528  0.020  1.528
 89S  CB   CG   single    1.502  0.020  1.502
 89S  CB   CA   single    1.541  0.020  1.541
 89S  CAU  CAW  single    1.524  0.020  1.524
 89S  CD2  CG   aromatic  1.395  0.020  1.395
 89S  CD2  CE2  aromatic  1.383  0.020  1.383
 89S  N    CBF  single    1.343  0.020  1.343
 89S  N    CA   single    1.439  0.020  1.439
 89S  CG   CD1  aromatic  1.388  0.020  1.388
 89S  CBF  OAD  double    1.224  0.020  1.224
 89S  CE2  CZ   aromatic  1.395  0.020  1.395
 89S  CA   C    single    1.535  0.020  1.535
 89S  CD1  CE1  aromatic  1.391  0.020  1.391
 89S  CZ   CE1  aromatic  1.391  0.020  1.391
 89S  CZ   OH   single    1.351  0.020  1.351
 89S  OH   CAY  single    1.407  0.020  1.407
 89S  CAH  CAF  aromatic  1.385  0.020  1.385
 89S  CAH  CBG  aromatic  1.391  0.020  1.391
 89S  C    O    double    1.221  0.020  1.221
 89S  C    NBB  single    1.338  0.020  1.338
 89S  CAF  NBA  aromatic  1.329  0.020  1.329
 89S  CAY  CBG  single    1.500  0.020  1.500
 89S  CBG  CAG  aromatic  1.389  0.020  1.389
 89S  NBB  CAT  single    1.448  0.020  1.448
 89S  NBA  CAE  aromatic  1.327  0.020  1.327
 89S  CAG  CAE  aromatic  1.388  0.020  1.388
 89S  CAT  CAS  single    1.524  0.020  1.524
 89S  CAS  CAR  single    1.523  0.020  1.523
 89S  CAP  CAQ  single    1.524  0.020  1.524
 89S  CAP  CAO  single    1.524  0.020  1.524
 89S  CAR  CAQ  single    1.524  0.020  1.524
 89S  CAM  CAO  single    1.524  0.020  1.524
 89S  CAM  CAA  single    1.523  0.020  1.523
 89S  CAA  H1   single    0.970  0.020  1.090
 89S  CAA  H2   single    0.970  0.020  1.090
 89S  CAA  H3   single    0.970  0.020  1.090
 89S  CAM  H4   single    0.970  0.020  1.090
 89S  CAM  H5   single    0.970  0.020  1.090
 89S  CAO  H6   single    0.970  0.020  1.090
 89S  CAO  H7   single    0.970  0.020  1.090
 89S  CAP  H8   single    0.970  0.020  1.090
 89S  CAP  H9   single    0.970  0.020  1.090
 89S  CAQ  H10  single    0.970  0.020  1.090
 89S  CAQ  H11  single    0.970  0.020  1.090
 89S  CAR  H12  single    0.970  0.020  1.090
 89S  CAR  H13  single    0.970  0.020  1.090
 89S  CAS  H14  single    0.970  0.020  1.090
 89S  CAS  H15  single    0.970  0.020  1.090
 89S  CAT  H16  single    0.970  0.020  1.090
 89S  CAT  H17  single    0.970  0.020  1.090
 89S  NBB  H18  single    0.860  0.020  1.020
 89S  CA   H19  single    0.970  0.020  1.090
 89S  N    H20  single    0.860  0.020  1.020
 89S  CBK  H21  single    0.970  0.020  1.090
 89S  CAW  H22  single    0.970  0.020  1.090
 89S  CAW  H23  single    0.970  0.020  1.090
 89S  CAU  H24  single    0.970  0.020  1.090
 89S  CAU  H25  single    0.970  0.020  1.090
 89S  CBJ  H26  single    0.970  0.020  1.090
 89S  CAN  H27  single    0.970  0.020  1.090
 89S  CAN  H28  single    0.970  0.020  1.090
 89S  NAB  H29  single    0.890  0.020  1.040
 89S  NAB  H30  single    0.890  0.020  1.040
 89S  CAV  H32  single    0.970  0.020  1.090
 89S  CAV  H33  single    0.970  0.020  1.090
 89S  CAX  H34  single    0.970  0.020  1.090
 89S  CAX  H35  single    0.970  0.020  1.090
 89S  CB   H36  single    0.970  0.020  1.090
 89S  CB   H37  single    0.970  0.020  1.090
 89S  CD2  H38  single    0.930  0.020  1.080
 89S  CE2  H39  single    0.930  0.020  1.080
 89S  CD1  H40  single    0.930  0.020  1.080
 89S  CE1  H41  single    0.930  0.020  1.080
 89S  CAY  H42  single    0.970  0.020  1.090
 89S  CAY  H43  single    0.970  0.020  1.090
 89S  CAG  H44  single    0.930  0.020  1.080
 89S  CAE  H45  single    0.930  0.020  1.080
 89S  CAF  H46  single    0.930  0.020  1.080
 89S  CAH  H47  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
 89S  H3   CAA  H2   107.49  3.000
 89S  H3   CAA  H1   107.54  3.000
 89S  H2   CAA  H1   107.55  3.000
 89S  H3   CAA  CAM  111.20  3.000
 89S  H2   CAA  CAM  111.25  3.000
 89S  H1   CAA  CAM  111.60  3.000
 89S  H5   CAM  H4   106.06  3.000
 89S  H5   CAM  CAO  109.27  3.000
 89S  H4   CAM  CAO  109.29  3.000
 89S  H5   CAM  CAA  109.50  3.000
 89S  H4   CAM  CAA  109.52  3.000
 89S  CAO  CAM  CAA  112.96  3.000
 89S  H7   CAO  H6   106.07  3.000
 89S  H7   CAO  CAP  109.36  3.000
 89S  H6   CAO  CAP  109.29  3.000
 89S  H7   CAO  CAM  109.25  3.000
 89S  H6   CAO  CAM  109.27  3.000
 89S  CAP  CAO  CAM  113.34  3.000
 89S  H9   CAP  H8   106.10  3.000
 89S  H9   CAP  CAQ  109.26  3.000
 89S  H8   CAP  CAQ  109.38  3.000
 89S  H9   CAP  CAO  109.29  3.000
 89S  H8   CAP  CAO  109.31  3.000
 89S  CAQ  CAP  CAO  113.25  3.000
 89S  H11  CAQ  H10  106.13  3.000
 89S  H11  CAQ  CAR  109.35  3.000
 89S  H10  CAQ  CAR  109.18  3.000
 89S  H11  CAQ  CAP  109.38  3.000
 89S  H10  CAQ  CAP  109.29  3.000
 89S  CAR  CAQ  CAP  113.26  3.000
 89S  H13  CAR  H12  106.17  3.000
 89S  H13  CAR  CAS  109.33  3.000
 89S  H12  CAR  CAS  109.60  3.000
 89S  H13  CAR  CAQ  109.24  3.000
 89S  H12  CAR  CAQ  109.37  3.000
 89S  CAS  CAR  CAQ  112.91  3.000
 89S  H15  CAS  H14  106.73  3.000
 89S  H15  CAS  CAT  109.21  3.000
 89S  H14  CAS  CAT  109.00  3.000
 89S  H15  CAS  CAR  109.84  3.000
 89S  H14  CAS  CAR  109.57  3.000
 89S  CAT  CAS  CAR  112.32  3.000
 89S  H17  CAT  H16  106.98  3.000
 89S  H17  CAT  NBB  107.31  3.000
 89S  H16  CAT  NBB  108.99  3.000
 89S  H17  CAT  CAS  109.94  3.000
 89S  H16  CAT  CAS  110.36  3.000
 89S  NBB  CAT  CAS  113.04  3.000
 89S  H18  NBB  C    119.57  3.000
 89S  H18  NBB  CAT  116.85  3.000
 89S  C    NBB  CAT  123.42  3.000
 89S  CA   C    O    120.11  3.000
 89S  O    C    NBB  123.28  3.000
 89S  CA   C    NBB  116.52  3.000
 89S  H19  CA   CB   107.25  3.000
 89S  H19  CA   N    105.81  3.000
 89S  CB   CA   N    112.23  3.000
 89S  H19  CA   C    104.58  3.000
 89S  N    CA   C    109.71  3.000
 89S  CB   CA   C    116.40  3.000
 89S  H20  N    CBF  118.79  3.000
 89S  H20  N    CA   117.85  3.000
 89S  CBF  N    CA   122.78  3.000
 89S  CBK  CBF  OAD  122.67  3.000
 89S  OAD  CBF  N    122.07  3.000
 89S  CBK  CBF  N    115.27  3.000
 89S  H21  CBK  CAX  107.69  3.000
 89S  H21  CBK  CAW  108.16  3.000
 89S  CAX  CBK  CAW  110.26  3.000
 89S  H21  CBK  CBF  108.71  3.000
 89S  CAW  CBK  CBF  111.27  3.000
 89S  CAX  CBK  CBF  110.64  3.000
 89S  H23  CAW  H22  106.73  3.000
 89S  H23  CAW  CAU  109.93  3.000
 89S  H22  CAW  CAU  109.60  3.000
 89S  H23  CAW  CBK  110.28  3.000
 89S  H22  CAW  CBK  109.37  3.000
 89S  CAU  CAW  CBK  110.84  3.000
 89S  H25  CAU  H24  106.44  3.000
 89S  H25  CAU  CBJ  109.48  3.000
 89S  H24  CAU  CBJ  109.75  3.000
 89S  H25  CAU  CAW  109.24  3.000
 89S  H24  CAU  CAW  109.51  3.000
 89S  CBJ  CAU  CAW  112.25  3.000
 89S  H26  CBJ  CAV  107.78  3.000
 89S  H26  CBJ  CAN  107.68  3.000
 89S  CAV  CBJ  CAN  112.51  3.000
 89S  H26  CBJ  CAU  108.00  3.000
 89S  CAN  CBJ  CAU  110.41  3.000
 89S  CAV  CBJ  CAU  110.29  3.000
 89S  H28  CAN  H27  106.15  3.000
 89S  H28  CAN  NAB  113.41  3.000
 89S  H27  CAN  NAB  107.79  3.000
 89S  H28  CAN  CBJ  108.53  3.000
 89S  H27  CAN  CBJ  108.25  3.000
 89S  NAB  CAN  CBJ  112.40  3.000
 89S  H30  NAB  H29  105.22  3.000
 89S  H30  NAB  CAN  109.85  3.000
 89S  H29  NAB  CAN  109.20  3.000
 89S  H33  CAV  H32  106.64  3.000
 89S  H33  CAV  CAX  109.20  3.000
 89S  H32  CAV  CAX  109.03  3.000
 89S  H33  CAV  CBJ  109.30  3.000
 89S  H32  CAV  CBJ  110.40  3.000
 89S  CAX  CAV  CBJ  112.12  3.000
 89S  H35  CAX  H34  106.87  3.000
 89S  H35  CAX  CAV  109.59  3.000
 89S  H34  CAX  CAV  109.93  3.000
 89S  H35  CAX  CBK  109.41  3.000
 89S  H34  CAX  CBK  110.10  3.000
 89S  CAV  CAX  CBK  110.85  3.000
 89S  H37  CB   H36  107.68  3.000
 89S  H37  CB   CG   109.11  3.000
 89S  H36  CB   CG   109.89  3.000
 89S  H37  CB   CA   108.81  3.000
 89S  H36  CB   CA   110.14  3.000
 89S  CG   CB   CA   111.13  3.000
 89S  CD1  CG   CD2  117.67  3.000
 89S  CD1  CG   CB   121.15  3.000
 89S  CD2  CG   CB   121.12  3.000
 89S  H38  CD2  CE2  118.76  3.000
 89S  H38  CD2  CG   119.83  3.000
 89S  CE2  CD2  CG   121.41  3.000
 89S  H39  CE2  CZ   119.59  3.000
 89S  H39  CE2  CD2  120.30  3.000
 89S  CZ   CE2  CD2  120.11  3.000
 89S  H40  CD1  CE1  118.47  3.000
 89S  H40  CD1  CG   119.61  3.000
 89S  CE1  CD1  CG   121.92  3.000
 89S  H41  CE1  CZ   121.78  3.000
 89S  H41  CE1  CD1  118.71  3.000
 89S  CZ   CE1  CD1  119.51  3.000
 89S  OH   CZ   CE1  124.46  3.000
 89S  OH   CZ   CE2  116.16  3.000
 89S  CE1  CZ   CE2  119.38  3.000
 89S  CAY  OH   CZ   118.72  3.000
 89S  H43  CAY  H42  107.03  3.000
 89S  H43  CAY  CBG  109.63  3.000
 89S  H42  CAY  CBG  108.81  3.000
 89S  H43  CAY  OH   111.17  3.000
 89S  H42  CAY  OH   110.95  3.000
 89S  CBG  CAY  OH   109.20  3.000
 89S  CAH  CBG  CAG  117.51  3.000
 89S  CAG  CBG  CAY  123.07  3.000
 89S  CAH  CBG  CAY  119.39  3.000
 89S  H44  CAG  CAE  119.40  3.000
 89S  H44  CAG  CBG  121.85  3.000
 89S  CAE  CAG  CBG  118.75  3.000
 89S  H45  CAE  NBA  116.53  3.000
 89S  H45  CAE  CAG  119.54  3.000
 89S  NBA  CAE  CAG  123.93  3.000
 89S  CAF  NBA  CAE  117.10  3.000
 89S  H46  CAF  CAH  119.83  3.000
 89S  H46  CAF  NBA  116.61  3.000
 89S  CAH  CAF  NBA  123.56  3.000
 89S  H47  CAH  CAF  119.76  3.000
 89S  H47  CAH  CBG  121.09  3.000
 89S  CAF  CAH  CBG  119.15  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
 89S  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 89S  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 89S  CONST_03  CE1  CD1  CG   CD2     0.00   0.0  0
 89S  CONST_04  CE1  CZ   CE2  CD2     0.00   0.0  0
 89S  CONST_05  CD1  CG   CD2  CE2     0.00   0.0  0
 89S  CONST_06  CD1  CE1  CZ   CE2     0.00   0.0  0
 89S  CONST_07  NBA  CAF  CAH  CBG     0.00   0.0  0
 89S  CONST_08  NBA  CAE  CAG  CBG     0.00   0.0  0
 89S  CONST_09  CAF  CAH  CBG  CAG     0.00   0.0  0
 89S  CONST_10  CAF  NBA  CAE  CAG     0.00   0.0  0
 89S  CONST_11  CAH  CAF  NBA  CAE     0.00   0.0  0
 89S  CONST_12  CAH  CBG  CAG  CAE     0.00   0.0  0
 89S  CONST_13  CE2  CD2  CG   CB    180.00   0.0  0
 89S  CONST_14  CE1  CD1  CG   CB    180.00   0.0  0
 89S  CONST_15  OH   CZ   CE2  CD2   180.00   0.0  0
 89S  CONST_16  OH   CZ   CE1  CD1   180.00   0.0  0
 89S  CONST_17  CAF  CAH  CBG  CAY   180.00   0.0  0
 89S  CONST_18  CAE  CAG  CBG  CAY   180.00   0.0  0
 89S  CONST_19  H39  CE2  CD2  CG    180.00   0.0  0
 89S  CONST_20  H41  CE1  CD1  CG    180.00   0.0  0
 89S  CONST_21  H40  CD1  CG   CD2   180.00   0.0  0
 89S  CONST_22  H38  CD2  CG   CD1   180.00   0.0  0
 89S  CONST_23  H46  CAF  CAH  CBG   180.00   0.0  0
 89S  CONST_24  H45  CAE  CAG  CBG   180.00   0.0  0
 89S  CONST_25  H47  CAH  CBG  CAG   180.00   0.0  0
 89S  CONST_26  H44  CAG  CAE  NBA   180.00   0.0  0
 89S  CONST_27  CBK  CBF  N    CA    180.00   0.0  0
 89S  CONST_28  H20  N    CBF  CBK     0.00   0.0  0
 89S  CONST_29  CA   C    NBB  CAT   180.00   0.0  0
 89S  CONST_30  O    C    NBB  CAT     0.00   0.0  0
 89S  CONST_31  OAD  CBF  N    CA      0.00   0.0  0
 89S  CONST_32  H18  NBB  C    O     180.00   0.0  0
 89S  Var_01    CBJ  CAV  CAX  CBK   -56.12  30.0  1
 89S  Var_02    CBJ  CAU  CAW  CBK    56.31  30.0  1
 89S  Var_03    CD2  CG   CB   CA    -79.87  30.0  2
 89S  Var_04    CBG  CAY  OH   CZ   -176.01  30.0  3
 89S  Var_05    CAH  CBG  CAY  OH   -161.49  30.0  2
 89S  Var_06    H29  NAB  CAN  CBJ   171.15  30.0  3
 89S  Var_07    CAP  CAO  CAM  CAA  -179.88  30.0  3
 89S  Var_08    CAQ  CAP  CAO  CAM   179.84  30.0  1
 89S  Var_09    CAR  CAQ  CAP  CAO  -179.57  30.0  3
 89S  Var_10    CAS  CAR  CAQ  CAP   178.70  30.0  1
 89S  Var_11    CAT  CAS  CAR  CAQ  -179.09  30.0  2
 89S  Var_12    NBB  CAT  CAS  CAR   176.67  30.0  1
 89S  Var_13    C    NBB  CAT  CAS    85.92  30.0  2
 89S  Var_14    H1   CAA  CAM  CAO  -179.27  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
 89S  chir_01  CA   CB   N    C    positiv
 89S  chir_02  CBK  CAW  CBF  CAX  negativ
 89S  chir_03  CBJ  CAU  CAN  CAV  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
 89S  plan-1  CB   0.020
 89S  plan-1  CG   0.020
 89S  plan-1  CD2  0.020
 89S  plan-1  CE2  0.020
 89S  plan-1  CD1  0.020
 89S  plan-1  CE1  0.020
 89S  plan-1  CZ   0.020
 89S  plan-1  OH   0.020
 89S  plan-1  H38  0.020
 89S  plan-1  H39  0.020
 89S  plan-1  H40  0.020
 89S  plan-1  H41  0.020
 89S  plan-2  CAY  0.020
 89S  plan-2  CBG  0.020
 89S  plan-2  CAG  0.020
 89S  plan-2  CAE  0.020
 89S  plan-2  NBA  0.020
 89S  plan-2  CAF  0.020
 89S  plan-2  CAH  0.020
 89S  plan-2  H44  0.020
 89S  plan-2  H45  0.020
 89S  plan-2  H46  0.020
 89S  plan-2  H47  0.020
 89S  plan-3  CA   0.020
 89S  plan-3  N    0.020
 89S  plan-3  CBF  0.020
 89S  plan-3  OAD  0.020
 89S  plan-3  CBK  0.020
 89S  plan-3  H20  0.020
 89S  plan-4  CAT  0.020
 89S  plan-4  NBB  0.020
 89S  plan-4  C    0.020
 89S  plan-4  O    0.020
 89S  plan-4  CA   0.020
 89S  plan-4  H18  0.020

