# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 21:14:46 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(N)=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
 5BH  5BH  (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide  ligand  81  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5BH
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
 5BH  CAU  C  CH2   0  -0.450  -4.3836  -0.8637  -1.0598
 5BH  CAO  C  CH2   0  -0.448  -4.9157  -2.2487  -0.6817
 5BH  CAP  C  CH2   0  -0.454  -4.7622  -2.2930   0.8337
 5BH  CAV  C  CH2   0  -0.483  -5.2225  -0.9013   1.2489
 5BH  CBL  C  CT    0   0.055  -4.6537   0.0519   0.1620
 5BH  CBA  C  C     0   0.520  -5.7254   1.1144  -0.1152
 5BH  OAE  O  O     0  -0.482  -6.5211   1.0015  -1.0349
 5BH  NAD  N  NH2   0  -0.796  -5.7988   2.0968   0.7927
 5BH  NAW  N  NH1   0  -0.674  -3.4418   0.6719   0.6686
 5BH  C    C  C     0   0.579  -2.7618   1.5907  -0.0468
 5BH  O    O  O     0  -0.479  -3.1966   2.0580  -1.0849
 5BH  CA   C  CH1   0  -0.238  -1.5112   2.1343   0.6353
 5BH  CB   C  CH2   0  -0.419  -0.7326   3.1725  -0.1606
 5BH  CAM  C  CH2   0  -0.448   0.3399   3.7766   0.7496
 5BH  CAN  C  CH2   0  -0.433   1.2007   2.7124   1.4294
 5BH  CAT  C  CH2   0  -0.340   0.3431   1.6326   2.0850
 5BH  N    N  NT    0  -0.462  -0.6052   1.0921   1.1140
 5BH  CBC  C  C     0   0.603  -0.2880   0.0906   0.2471
 5BH  OAG  O  O     0  -0.472  -0.8645  -0.0088  -0.8257
 5BH  CBJ  C  CH1   0  -0.457   0.7855  -0.9183   0.6524
 5BH  CBH  C  CH1   0  -0.187   0.4577  -2.3076   0.0739
 5BH  CAQ  C  CH2   0  -0.419   1.5922  -3.3086   0.2887
 5BH  CAK  C  CH2   0  -0.430   1.2338  -4.6784  -0.2845
 5BH  CAJ  C  CH2   0  -0.427  -0.0638  -5.2187   0.3059
 5BH  CAL  C  CH2   0  -0.433  -1.2014  -4.2207   0.1263
 5BH  CAR  C  CH2   0  -0.436  -0.8296  -2.8544   0.6907
 5BH  CBD  C  CR6   0   0.175   2.1369  -0.3940   0.2115
 5BH  CAI  C  CR16  0  -0.476   3.1683  -0.3146   1.1370
 5BH  CAH  C  CR16  0  -0.463   2.3379   0.0195  -1.1003
 5BH  CBE  C  CR6   0   0.357   3.5753   0.5312  -1.4823
 5BH  OAX  O  O2    0  -0.464   3.8646   0.9686  -2.7202
 5BH  CAA  C  CH3   0  -0.438   2.8375   0.9643  -3.6912
 5BH  CBG  C  CR6   0   0.161   4.6162   0.6198  -0.5543
 5BH  OAZ  O  O2    0  -0.481   5.8289   1.1085  -0.9269
 5BH  CAC  C  CH3   0  -0.408   5.9475   2.5189  -0.7974
 5BH  CBF  C  CR6   0   0.346   4.4077   0.1978   0.7600
 5BH  OAY  O  O2    0  -0.463   5.4593   0.3281   1.5867
 5BH  CAB  C  CH3   0  -0.437   5.2992  -0.0462   2.9402
 5BH  H1   H  HCH2  0   0.253  -3.3073  -0.9158  -1.2198
 5BH  H2   H  HCH2  0   0.246  -4.8286  -0.4784  -1.9744
 5BH  H3   H  HCH2  0   0.225  -5.9727  -2.3413  -0.9458
 5BH  H4   H  HCH2  0   0.234  -4.3817  -3.0509  -1.1930
 5BH  H5   H  HCH2  0   0.243  -5.3426  -3.0838   1.3100
 5BH  H6   H  HCH2  0   0.234  -3.7151  -2.4481   1.1062
 5BH  H7   H  HCH2  0   0.257  -6.3143  -0.8703   1.2290
 5BH  H8   H  HCH2  0   0.257  -4.9177  -0.6045   2.2541
 5BH  H9   H  HNH2  0   0.402  -5.1239   2.1934   1.5311
 5BH  H10  H  HNH2  0   0.399  -6.5066   2.8076   0.7120
 5BH  H11  H  HNH1  0   0.396  -3.0148   0.2857   1.4971
 5BH  H12  H  HCH1  0   0.283  -1.8835   2.6313   1.5414
 5BH  H13  H  HCH2  0   0.233  -0.2812   2.7081  -1.0413
 5BH  H14  H  HCH2  0   0.245  -1.4005   3.9577  -0.5165
 5BH  H15  H  HCH2  0   0.242   0.9741   4.4587   0.1805
 5BH  H16  H  HCH2  0   0.221  -0.1558   4.3808   1.5170
 5BH  H17  H  HCH2  0   0.240   1.8636   2.2412   0.6988
 5BH  H18  H  HCH2  0   0.240   1.8407   3.1724   2.1858
 5BH  H19  H  HCH2  0   0.266   0.9555   0.8419   2.5097
 5BH  H20  H  HCH2  0   0.258  -0.2362   2.0533   2.9105
 5BH  H21  H  HCH1  0   0.266   0.8013  -1.0169   1.7418
 5BH  H22  H  HCH1  0   0.220   0.3058  -2.1987  -1.0056
 5BH  H23  H  HCH2  0   0.236   2.5142  -2.9465  -0.1713
 5BH  H24  H  HCH2  0   0.205   1.7963  -3.4071   1.3618
 5BH  H25  H  HCH2  0   0.208   1.1275  -4.5946  -1.3717
 5BH  H26  H  HCH2  0   0.227   2.0526  -5.3803  -0.1086
 5BH  H27  H  HCH2  0   0.226  -0.3210  -6.1770  -0.1521
 5BH  H28  H  HCH2  0   0.208   0.0785  -5.4124   1.3745
 5BH  H29  H  HCH2  0   0.210  -1.4375  -4.1195  -0.9385
 5BH  H30  H  HCH2  0   0.226  -2.1113  -4.5858   0.6099
 5BH  H31  H  HCH2  0   0.208  -0.6932  -2.9370   1.7758
 5BH  H32  H  HCH2  0   0.235  -1.6551  -2.1581   0.5316
 5BH  H33  H  HCR6  0   0.275   2.9881  -0.6406   2.1528
 5BH  H34  H  HCR6  0   0.273   1.5245  -0.0420  -1.8095
 5BH  H35  H  HCH3  0   0.262   3.2729   1.3652  -4.6029
 5BH  H36  H  HCH3  0   0.229   2.4662  -0.0439  -3.8916
 5BH  H37  H  HCH3  0   0.226   1.9956   1.5967  -3.3970
 5BH  H38  H  HCH3  0   0.221   5.2545   3.0459  -1.4574
 5BH  H39  H  HCH3  0   0.219   5.7716   2.8481   0.2299
 5BH  H40  H  HCH3  0   0.236   6.9652   2.7842  -1.0781
 5BH  H41  H  HCH3  0   0.226   4.5262   0.5445   3.4385
 5BH  H42  H  HCH3  0   0.228   5.0558  -1.1064   3.0464
 5BH  H43  H  HCH3  0   0.261   6.2525   0.1438   3.4273

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
 5BH  CAJ  CAK  single    1.525  0.020  1.525
 5BH  CAJ  CAL  single    1.524  0.020  1.524
 5BH  CAK  CAQ  single    1.528  0.020  1.528
 5BH  CAA  OAX  single    1.413  0.020  1.413
 5BH  CAQ  CBH  single    1.528  0.020  1.528
 5BH  CAL  CAR  single    1.524  0.020  1.524
 5BH  OAX  CBE  single    1.344  0.020  1.344
 5BH  CAR  CBH  single    1.529  0.020  1.529
 5BH  CBE  CAH  aromatic  1.392  0.020  1.392
 5BH  CBE  CBG  aromatic  1.397  0.020  1.397
 5BH  CAH  CBD  aromatic  1.390  0.020  1.390
 5BH  CBH  CBJ  single    1.540  0.020  1.540
 5BH  OAZ  CBG  single    1.360  0.020  1.360
 5BH  OAZ  CAC  single    1.421  0.020  1.421
 5BH  CBG  CBF  aromatic  1.396  0.020  1.396
 5BH  CBJ  CBD  single    1.515  0.020  1.515
 5BH  CBJ  CBC  single    1.528  0.020  1.528
 5BH  CBD  CAI  aromatic  1.388  0.020  1.388
 5BH  CBF  CAI  aromatic  1.393  0.020  1.393
 5BH  CBF  OAY  single    1.344  0.020  1.344
 5BH  CBC  OAG  double    1.222  0.020  1.222
 5BH  CBC  N    single    1.362  0.020  1.362
 5BH  OAY  CAB  single    1.413  0.020  1.413
 5BH  CAT  CAN  single    1.527  0.020  1.527
 5BH  CAT  N    single    1.461  0.020  1.461
 5BH  CAN  CAM  single    1.528  0.020  1.528
 5BH  N    CA   single    1.462  0.020  1.462
 5BH  CAP  CAV  single    1.523  0.020  1.523
 5BH  CAP  CAO  single    1.524  0.020  1.524
 5BH  CAM  CB   single    1.531  0.020  1.531
 5BH  CA   CB   single    1.522  0.020  1.522
 5BH  CA   C    single    1.525  0.020  1.525
 5BH  CAV  CBL  single    1.554  0.020  1.554
 5BH  NAW  C    single    1.348  0.020  1.348
 5BH  NAW  CBL  single    1.453  0.020  1.453
 5BH  CAO  CAU  single    1.531  0.020  1.531
 5BH  C    O    double    1.219  0.020  1.219
 5BH  CBL  CAU  single    1.550  0.020  1.550
 5BH  CBL  CBA  single    1.534  0.020  1.534
 5BH  NAD  CBA  single    1.340  0.020  1.340
 5BH  CBA  OAE  double    1.221  0.020  1.221
 5BH  CAU  H1   single    0.970  0.020  1.090
 5BH  CAU  H2   single    0.970  0.020  1.090
 5BH  CAO  H3   single    0.970  0.020  1.090
 5BH  CAO  H4   single    0.970  0.020  1.090
 5BH  CAP  H5   single    0.970  0.020  1.090
 5BH  CAP  H6   single    0.970  0.020  1.090
 5BH  CAV  H7   single    0.970  0.020  1.090
 5BH  CAV  H8   single    0.970  0.020  1.090
 5BH  NAD  H9   single    0.860  0.020  1.020
 5BH  NAD  H10  single    0.860  0.020  1.020
 5BH  NAW  H11  single    0.860  0.020  1.020
 5BH  CA   H12  single    0.970  0.020  1.090
 5BH  CB   H13  single    0.970  0.020  1.090
 5BH  CB   H14  single    0.970  0.020  1.090
 5BH  CAM  H15  single    0.970  0.020  1.090
 5BH  CAM  H16  single    0.970  0.020  1.090
 5BH  CAN  H17  single    0.970  0.020  1.090
 5BH  CAN  H18  single    0.970  0.020  1.090
 5BH  CAT  H19  single    0.970  0.020  1.090
 5BH  CAT  H20  single    0.970  0.020  1.090
 5BH  CBJ  H21  single    0.970  0.020  1.090
 5BH  CBH  H22  single    0.970  0.020  1.090
 5BH  CAQ  H23  single    0.970  0.020  1.090
 5BH  CAQ  H24  single    0.970  0.020  1.090
 5BH  CAK  H25  single    0.970  0.020  1.090
 5BH  CAK  H26  single    0.970  0.020  1.090
 5BH  CAJ  H27  single    0.970  0.020  1.090
 5BH  CAJ  H28  single    0.970  0.020  1.090
 5BH  CAL  H29  single    0.970  0.020  1.090
 5BH  CAL  H30  single    0.970  0.020  1.090
 5BH  CAR  H31  single    0.970  0.020  1.090
 5BH  CAR  H32  single    0.970  0.020  1.090
 5BH  CAI  H33  single    0.930  0.020  1.080
 5BH  CAH  H34  single    0.930  0.020  1.080
 5BH  CAA  H35  single    0.970  0.020  1.090
 5BH  CAA  H36  single    0.970  0.020  1.090
 5BH  CAA  H37  single    0.970  0.020  1.090
 5BH  CAC  H38  single    0.970  0.020  1.090
 5BH  CAC  H39  single    0.970  0.020  1.090
 5BH  CAC  H40  single    0.970  0.020  1.090
 5BH  CAB  H41  single    0.970  0.020  1.090
 5BH  CAB  H42  single    0.970  0.020  1.090
 5BH  CAB  H43  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
 5BH  H2   CAU  H1   107.31  3.000
 5BH  H2   CAU  CBL  112.47  3.000
 5BH  H1   CAU  CBL  108.43  3.000
 5BH  H2   CAU  CAO  112.70  3.000
 5BH  H1   CAU  CAO  109.66  3.000
 5BH  CBL  CAU  CAO  106.20  3.000
 5BH  H4   CAO  H3   107.32  3.000
 5BH  H4   CAO  CAP  113.29  3.000
 5BH  H3   CAO  CAP  109.58  3.000
 5BH  H4   CAO  CAU  112.29  3.000
 5BH  H3   CAO  CAU  110.67  3.000
 5BH  CAP  CAO  CAU  103.70  3.000
 5BH  H6   CAP  H5   107.34  3.000
 5BH  H6   CAP  CAV  110.55  3.000
 5BH  H5   CAP  CAV  112.50  3.000
 5BH  H6   CAP  CAO  110.40  3.000
 5BH  H5   CAP  CAO  113.70  3.000
 5BH  CAV  CAP  CAO  102.36  3.000
 5BH  H8   CAV  H7   106.75  3.000
 5BH  H8   CAV  CBL  112.04  3.000
 5BH  H7   CAV  CBL  109.62  3.000
 5BH  H8   CAV  CAP  114.52  3.000
 5BH  H7   CAV  CAP  108.84  3.000
 5BH  CBL  CAV  CAP  105.02  3.000
 5BH  NAW  CBL  CBA  110.50  3.000
 5BH  CBA  CBL  CAV  107.19  3.000
 5BH  NAW  CBL  CAV  108.87  3.000
 5BH  CBA  CBL  CAU  112.85  3.000
 5BH  NAW  CBL  CAU  112.43  3.000
 5BH  CAV  CBL  CAU  104.64  3.000
 5BH  NAD  CBA  OAE  122.85  3.000
 5BH  OAE  CBA  CBL  121.81  3.000
 5BH  NAD  CBA  CBL  115.07  3.000
 5BH  H10  NAD  H9   117.61  3.000
 5BH  H10  NAD  CBA  120.14  3.000
 5BH  H9   NAD  CBA  122.11  3.000
 5BH  H11  NAW  C    118.88  3.000
 5BH  H11  NAW  CBL  118.44  3.000
 5BH  C    NAW  CBL  121.78  3.000
 5BH  CA   C    O    122.48  3.000
 5BH  O    C    NAW  122.22  3.000
 5BH  CA   C    NAW  114.79  3.000
 5BH  H12  CA   N    105.22  3.000
 5BH  H12  CA   CB   107.22  3.000
 5BH  N    CA   CB   109.90  3.000
 5BH  H12  CA   C    104.62  3.000
 5BH  CB   CA   C    115.39  3.000
 5BH  N    CA   C    113.63  3.000
 5BH  H14  CB   H13  107.21  3.000
 5BH  H14  CB   CAM  109.81  3.000
 5BH  H13  CB   CAM  110.93  3.000
 5BH  H14  CB   CA   110.39  3.000
 5BH  H13  CB   CA   110.04  3.000
 5BH  CAM  CB   CA   108.46  3.000
 5BH  H16  CAM  H15  106.48  3.000
 5BH  H16  CAM  CAN  109.11  3.000
 5BH  H15  CAM  CAN  109.87  3.000
 5BH  H16  CAM  CB   108.49  3.000
 5BH  H15  CAM  CB   110.10  3.000
 5BH  CAN  CAM  CB   112.60  3.000
 5BH  H18  CAN  H17  106.79  3.000
 5BH  H18  CAN  CAT  109.24  3.000
 5BH  H17  CAN  CAT  108.83  3.000
 5BH  H18  CAN  CAM  110.17  3.000
 5BH  H17  CAN  CAM  110.14  3.000
 5BH  CAT  CAN  CAM  111.54  3.000
 5BH  H20  CAT  H19  106.48  3.000
 5BH  H20  CAT  N    107.49  3.000
 5BH  H19  CAT  N    110.88  3.000
 5BH  H20  CAT  CAN  110.48  3.000
 5BH  H19  CAT  CAN  111.47  3.000
 5BH  N    CAT  CAN  109.93  3.000
 5BH  CBC  N    CAT  122.95  3.000
 5BH  CAT  N    CA   110.87  3.000
 5BH  CBC  N    CA   117.40  3.000
 5BH  CBJ  CBC  OAG  120.71  3.000
 5BH  OAG  CBC  N    120.58  3.000
 5BH  CBJ  CBC  N    118.70  3.000
 5BH  H21  CBJ  CBD  107.95  3.000
 5BH  H21  CBJ  CBH  107.20  3.000
 5BH  CBD  CBJ  CBH  113.12  3.000
 5BH  H21  CBJ  CBC  109.50  3.000
 5BH  CBD  CBJ  CBC  108.72  3.000
 5BH  CBH  CBJ  CBC  110.27  3.000
 5BH  H22  CBH  CAR  108.45  3.000
 5BH  H22  CBH  CAQ  107.85  3.000
 5BH  CAR  CBH  CAQ  109.52  3.000
 5BH  H22  CBH  CBJ  108.06  3.000
 5BH  CAR  CBH  CBJ  110.51  3.000
 5BH  CAQ  CBH  CBJ  112.33  3.000
 5BH  H24  CAQ  H23  106.55  3.000
 5BH  H24  CAQ  CAK  109.29  3.000
 5BH  H23  CAQ  CAK  109.71  3.000
 5BH  H24  CAQ  CBH  109.54  3.000
 5BH  H23  CAQ  CBH  110.51  3.000
 5BH  CAK  CAQ  CBH  111.13  3.000
 5BH  H26  CAK  H25  106.36  3.000
 5BH  H26  CAK  CAJ  110.35  3.000
 5BH  H25  CAK  CAJ  109.19  3.000
 5BH  H26  CAK  CAQ  109.87  3.000
 5BH  H25  CAK  CAQ  109.06  3.000
 5BH  CAJ  CAK  CAQ  111.85  3.000
 5BH  H28  CAJ  H27  106.52  3.000
 5BH  H28  CAJ  CAL  109.14  3.000
 5BH  H27  CAJ  CAL  110.44  3.000
 5BH  H28  CAJ  CAK  109.26  3.000
 5BH  H27  CAJ  CAK  110.41  3.000
 5BH  CAL  CAJ  CAK  110.96  3.000
 5BH  H30  CAL  H29  106.35  3.000
 5BH  H30  CAL  CAR  109.79  3.000
 5BH  H29  CAL  CAR  109.25  3.000
 5BH  H30  CAL  CAJ  110.52  3.000
 5BH  H29  CAL  CAJ  109.64  3.000
 5BH  CAR  CAL  CAJ  111.18  3.000
 5BH  H32  CAR  H31  106.64  3.000
 5BH  H32  CAR  CAL  109.47  3.000
 5BH  H31  CAR  CAL  109.21  3.000
 5BH  H32  CAR  CBH  110.48  3.000
 5BH  H31  CAR  CBH  108.75  3.000
 5BH  CAL  CAR  CBH  112.13  3.000
 5BH  CAH  CBD  CAI  120.32  3.000
 5BH  CAI  CBD  CBJ  119.24  3.000
 5BH  CAH  CBD  CBJ  120.44  3.000
 5BH  H33  CAI  CBF  120.87  3.000
 5BH  H33  CAI  CBD  119.02  3.000
 5BH  CBF  CAI  CBD  120.11  3.000
 5BH  H34  CAH  CBE  120.64  3.000
 5BH  H34  CAH  CBD  119.57  3.000
 5BH  CBE  CAH  CBD  119.78  3.000
 5BH  CBG  CBE  OAX  115.51  3.000
 5BH  CBG  CBE  CAH  120.20  3.000
 5BH  OAX  CBE  CAH  124.29  3.000
 5BH  CAA  OAX  CBE  118.37  3.000
 5BH  H37  CAA  H36  108.75  3.000
 5BH  H37  CAA  H35  108.71  3.000
 5BH  H36  CAA  H35  108.81  3.000
 5BH  H37  CAA  OAX  111.90  3.000
 5BH  H36  CAA  OAX  112.06  3.000
 5BH  H35  CAA  OAX  106.50  3.000
 5BH  CBF  CBG  OAZ  119.99  3.000
 5BH  CBF  CBG  CBE  119.66  3.000
 5BH  OAZ  CBG  CBE  120.35  3.000
 5BH  CAC  OAZ  CBG  113.96  3.000
 5BH  H40  CAC  H39  108.63  3.000
 5BH  H40  CAC  H38  108.64  3.000
 5BH  H39  CAC  H38  108.69  3.000
 5BH  H40  CAC  OAZ  107.24  3.000
 5BH  H39  CAC  OAZ  111.78  3.000
 5BH  H38  CAC  OAZ  111.76  3.000
 5BH  OAY  CBF  CBG  115.65  3.000
 5BH  OAY  CBF  CAI  124.42  3.000
 5BH  CBG  CBF  CAI  119.92  3.000
 5BH  CAB  OAY  CBF  118.34  3.000
 5BH  H43  CAB  H42  108.74  3.000
 5BH  H43  CAB  H41  108.74  3.000
 5BH  H42  CAB  H41  108.80  3.000
 5BH  H43  CAB  OAY  106.47  3.000
 5BH  H42  CAB  OAY  112.04  3.000
 5BH  H41  CAB  OAY  111.93  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
 5BH  CONST_01  CBG  CBE  CAH  CBD     0.00   0.0  0
 5BH  CONST_02  CBG  CBF  CAI  CBD     0.00   0.0  0
 5BH  CONST_03  CBE  CAH  CBD  CAI     0.00   0.0  0
 5BH  CONST_04  CBE  CBG  CBF  CAI     0.00   0.0  0
 5BH  CONST_05  CBF  CBG  CBE  CAH     0.00   0.0  0
 5BH  CONST_06  CBF  CAI  CBD  CAH     0.00   0.0  0
 5BH  CONST_07  CBE  CAH  CBD  CBJ   180.00   0.0  0
 5BH  CONST_08  CBF  CAI  CBD  CBJ   180.00   0.0  0
 5BH  CONST_09  OAX  CBE  CAH  CBD   180.00   0.0  0
 5BH  CONST_10  OAY  CBF  CAI  CBD   180.00   0.0  0
 5BH  CONST_11  OAZ  CBG  CBF  CAI   180.00   0.0  0
 5BH  CONST_12  OAZ  CBG  CBE  CAH   180.00   0.0  0
 5BH  CONST_13  OAY  CBF  CBG  CBE   180.00   0.0  0
 5BH  CONST_14  CBF  CBG  CBE  OAX   180.00   0.0  0
 5BH  CONST_15  H34  CAH  CBD  CAI   180.00   0.0  0
 5BH  CONST_16  H33  CAI  CBD  CAH   180.00   0.0  0
 5BH  CONST_17  CA   C    NAW  CBL   180.00   0.0  0
 5BH  CONST_18  CBJ  CBC  N    CA    180.00   0.0  0
 5BH  CONST_19  OAG  CBC  N    CA      0.00   0.0  0
 5BH  CONST_22  O    C    NAW  CBL     0.00   0.0  0
 5BH  CONST_23  H9   NAD  CBA  CBL     0.00   0.0  0
 5BH  CONST_24  H10  NAD  CBA  CBL   180.00   0.0  0
 5BH  CONST_25  H11  NAW  C    CA      0.00   0.0  0
 5BH  Var_01    CAV  CAP  CAO  CAU    42.05  30.0  1
 5BH  Var_02    CBL  CAV  CAP  CAO   -39.09  30.0  1
 5BH  Var_03    CBL  CAU  CAO  CAP   -29.12  30.0  1
 5BH  Var_04    CAN  CAT  N    CA    -61.57  30.0  1
 5BH  Var_05    CAN  CAM  CB   CA     51.84  30.0  1
 5BH  Var_06    CAT  CAN  CAM  CB    -49.44  30.0  1
 5BH  Var_07    N    CAT  CAN  CAM    52.80  30.0  1
 5BH  Var_08    CAJ  CAK  CAQ  CBH   -56.37  30.0  1
 5BH  Var_09    CAJ  CAL  CAR  CBH    56.01  30.0  1
 5BH  Var_10    CAL  CAJ  CAK  CAQ    54.69  30.0  1
 5BH  Var_11    CAR  CAL  CAJ  CAK   -54.06  30.0  1
 5BH  Var_12    CBG  CBE  OAX  CAA  -177.12  30.0  2
 5BH  Var_13    CBF  CBG  OAZ  CAC   -91.71  30.0  2
 5BH  Var_14    H35  CAA  OAX  CBE   179.12  30.0  3
 5BH  Var_15    H38  CAC  OAZ  CBG   -63.60  30.0  3
 5BH  Var_16    H41  CAB  OAY  CBF   -60.83  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
 5BH  chir_01  CBL  CAV  CAU  CBA  negativ
 5BH  chir_02  CA   N    C    CB   positiv
 5BH  chir_03  CBJ  CBH  CBD  CBC  negativ
 5BH  chir_04  CBH  CAQ  CAR  CBJ  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
 5BH  plan-1  CBL  0.020
 5BH  plan-1  CBA  0.020
 5BH  plan-1  OAE  0.020
 5BH  plan-1  NAD  0.020
 5BH  plan-1  H9   0.020
 5BH  plan-1  H10  0.020
 5BH  plan-2  CBL  0.020
 5BH  plan-2  NAW  0.020
 5BH  plan-2  C    0.020
 5BH  plan-2  O    0.020
 5BH  plan-2  CA   0.020
 5BH  plan-2  H11  0.020
 5BH  plan-3  CBJ  0.020
 5BH  plan-3  CBD  0.020
 5BH  plan-3  CAI  0.020
 5BH  plan-3  CAH  0.020
 5BH  plan-3  CBE  0.020
 5BH  plan-3  OAX  0.020
 5BH  plan-3  CBG  0.020
 5BH  plan-3  OAZ  0.020
 5BH  plan-3  CBF  0.020
 5BH  plan-3  OAY  0.020
 5BH  plan-3  H33  0.020
 5BH  plan-3  H34  0.020
 5BH  plan-4  CA   0.020
 5BH  plan-4  CAT  0.020
 5BH  plan-4  N    0.020
 5BH  plan-4  CBC  0.020
 5BH  plan-4  OAG  0.020
 5BH  plan-4  CBJ  0.020

