# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 23:26:11 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)C
#
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
 BEC  BEC  '(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide (non-preferred name)'  ligand  89  46  .  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_BEC
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
 BEC  C23   C  CR6   0   0.083  -0.1188  -3.8772  -0.8113
 BEC  C24   C  CR16  0  -0.310  -0.0387  -4.9370  -1.7068
 BEC  C25   C  CR16  0  -0.241  -1.1635  -5.6980  -2.0054
 BEC  C26   C  CR16  0  -0.269  -2.3820  -5.3965  -1.4149
 BEC  C27   C  CR16  0  -0.230  -2.4710  -4.3339  -0.5218
 BEC  C28   C  CR16  0  -0.294  -1.3476  -3.5792  -0.2226
 BEC  C33   C  CR6   0   0.079   0.2986   4.5628  -1.5021
 BEC  C34   C  CR16  0  -0.311  -0.0760   5.4778  -2.4786
 BEC  C35   C  CR16  0  -0.241   0.8639   5.9950  -3.3638
 BEC  C36   C  CR16  0  -0.264   2.1887   5.5923  -3.2825
 BEC  C37   C  CR16  0  -0.247   2.5715   4.6744  -2.3098
 BEC  C38   C  CR16  0  -0.303   1.6332   4.1651  -1.4261
 BEC  O31   O  O2    0  -0.485  -0.7873   2.6044  -0.7350
 BEC  C9    C  CH1   0  -0.045  -1.3036   1.8723   0.3308
 BEC  C7    C  CH1   0  -0.040  -0.6414   0.4736   0.3390
 BEC  C5    C  CH1   0  -0.020   0.8621   0.5605   0.0494
 BEC  C4    C  CH1   0  -0.059   1.5350  -0.8199   0.1389
 BEC  C2    C  C     0   0.531   2.9760  -0.6969  -0.3700
 BEC  O3    O  O     0  -0.485   3.2160  -0.7055  -1.5661
 BEC  N1    N  NH1   0  -0.626   3.8998  -0.5613   0.5905
 BEC  O21   O  O2    0  -0.485   0.8047  -1.6999  -0.6561
 BEC  C22   C  CH2   0  -0.213   1.0975  -3.0678  -0.4628
 BEC  O6    O  OH1   0  -0.654   1.5254   1.4828   0.8794
 BEC  O8    O  OH1   0  -0.657  -0.9143  -0.1924   1.5555
 BEC  N12   N  NH1   0  -0.647  -3.4433   0.9628   1.0752
 BEC  C51   C  CR15  0  -0.136  -4.8520   0.6831   1.0424
 BEC  C52   C  CR56  0   0.118  -5.2496  -0.5612   0.2832
 BEC  C57   C  CR56  0   0.103  -6.3416  -1.1573   0.9043
 BEC  C53   C  CR16  0  -0.320  -4.6998  -1.0983  -0.8664
 BEC  C54   C  CR16  0  -0.254  -5.2635  -2.2545  -1.3985
 BEC  C55   C  CR16  0  -0.257  -6.3567  -2.8532  -0.7827
 BEC  C59   C  CR15  0   0.008  -5.4542   0.4318   2.4367
 BEC  O60   O  OH1   0  -0.668  -4.5186  -0.3346   3.1588
 BEC  C56   C  CR16  0  -0.338  -6.9037  -2.3077   0.3762
 BEC  C58   C  CH2   0  -0.523  -6.7269  -0.3713   2.1268
 BEC  C41   C  CH1   0  -0.207   5.3051  -0.3597   0.3475
 BEC  C42   C  CH1   0  -0.225   5.7260   1.1238   0.4570
 BEC  C43   C  CH3   0  -0.669   5.0626   1.9669  -0.6261
 BEC  C44   C  CH3   0  -0.671   5.4406   1.7073   1.8365
 BEC  C45   C  C     0   0.555   6.0950  -1.2208   1.3324
 BEC  O46   O  O     0  -0.493   5.5910  -1.6667   2.3545
 BEC  N47   N  NH1   0  -0.622   7.3755  -1.4180   1.0064
 BEC  C48   C  CH3   0  -0.514   8.2874  -2.1591   1.8467
 BEC  H24   H  HCR6  0   0.251   0.9085  -5.1710  -2.1786
 BEC  H25   H  HCR6  0   0.255  -1.0872  -6.5199  -2.7054
 BEC  H26   H  HCR6  0   0.254  -3.2601  -5.9849  -1.6483
 BEC  H27   H  HCR6  0   0.255  -3.4205  -4.0911  -0.0625
 BEC  H28   H  HCR6  0   0.252  -1.4239  -2.7562   0.4779
 BEC  H34   H  HCR6  0   0.252  -1.1109   5.7915  -2.5511
 BEC  H35   H  HCR6  0   0.256   0.5581   6.7076  -4.1191
 BEC  H36   H  HCR6  0   0.256   2.9213   5.9910  -3.9723
 BEC  H37   H  HCR6  0   0.256   3.6047   4.3579  -2.2399
 BEC  H38   H  HCR6  0   0.266   1.9374   3.4585  -0.6634
 BEC  H321  H  HCH2  0   0.227  -1.6820   4.4785  -0.6887
 BEC  H322  H  HCH2  0   0.222  -0.3936   4.2172   0.4899
 BEC  H9    H  HCH1  0   0.244  -1.0710   2.3598   1.2911
 BEC  H7    H  HCH1  0   0.270  -1.0944  -0.1433  -0.4400
 BEC  H5    H  HCH1  0   0.271   0.9840   0.9303  -0.9703
 BEC  H4    H  HCH1  0   0.239   1.5336  -1.1564   1.1881
 BEC  HN1   H  HNH1  0   0.396   3.6151  -0.6654   1.5520
 BEC  H221  H  HCH2  0   0.232   1.9513  -3.3791  -1.0759
 BEC  H222  H  HCH2  0   0.228   1.3724  -3.2506   0.5844
 BEC  HO6   H  HOH1  0   0.447   1.5870   1.1449   1.7792
 BEC  HO8   H  HOH1  0   0.453  -0.5430   0.3042   2.2944
 BEC  H12   H  HNH1  0   0.402  -2.8629   0.3766   1.6606
 BEC  H51   H  HCR5  0   0.281  -5.3605   1.5465   0.6045
 BEC  H53   H  HCR6  0   0.242  -3.8437  -0.6404  -1.3478
 BEC  H54   H  HCR6  0   0.252  -4.8420  -2.6954  -2.2927
 BEC  H55   H  HCR6  0   0.251  -6.7811  -3.7558  -1.2037
 BEC  H59   H  HCR5  0   0.233  -5.6771   1.3741   2.9486
 BEC  H60   H  HOH1  0   0.459  -4.8482  -0.4536   4.0545
 BEC  H56   H  HCR6  0   0.247  -7.7484  -2.7851   0.8586
 BEC  H581  H  HCH2  0   0.260  -7.0479  -0.9865   2.9701
 BEC  H582  H  HCH2  0   0.255  -7.5512   0.3131   1.9017
 BEC  H41   H  HCH1  0   0.287   5.5226  -0.7022  -0.6675
 BEC  H42   H  HCH1  0   0.235   6.8070   1.1533   0.2850
 BEC  H431  H  HCH3  0   0.232   5.4409   2.9897  -0.5861
 BEC  H432  H  HCH3  0   0.230   5.2611   1.5769  -1.6247
 BEC  H433  H  HCH3  0   0.233   3.9818   2.0110  -0.4861
 BEC  H441  H  HCH3  0   0.234   5.9428   1.1652   2.6384
 BEC  H442  H  HCH3  0   0.238   5.7798   2.7425   1.8844
 BEC  H443  H  HCH3  0   0.222   4.3692   1.7092   2.0466
 BEC  H47   H  HNH1  0   0.410   7.7258  -1.0413   0.1416
 BEC  H481  H  HCH3  0   0.240   8.4636  -1.6542   2.7971
 BEC  H482  H  HCH3  0   0.241   7.9122  -3.1609   2.0546
 BEC  H483  H  HCH3  0   0.253   9.2364  -2.2497   1.3265
 BEC  C10   C  C     0   0.520  -2.8363   1.7838   0.2029
 BEC  O11   O  O     0  -0.482  -3.4318   2.4408  -0.6351
 BEC  C32   C  CH2   0  -0.208  -0.7082   4.0019  -0.5392

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
 BEC  C23  C24   aromatic  1.390  0.020  1.390
 BEC  C23  C28   aromatic  1.395  0.020  1.395
 BEC  C23  C22   single    1.502  0.020  1.502
 BEC  C24  C25   aromatic  1.390  0.020  1.390
 BEC  C24  H24   single    0.930  0.020  1.080
 BEC  C25  C26   aromatic  1.387  0.020  1.387
 BEC  C25  H25   single    0.930  0.020  1.080
 BEC  C26  C27   aromatic  1.391  0.020  1.391
 BEC  C26  H26   single    0.930  0.020  1.080
 BEC  C27  C28   aromatic  1.386  0.020  1.386
 BEC  C27  H27   single    0.930  0.020  1.080
 BEC  C28  H28   single    0.930  0.020  1.080
 BEC  C33  C34   aromatic  1.390  0.020  1.390
 BEC  C33  C38   aromatic  1.395  0.020  1.395
 BEC  C33  C32   single    1.502  0.020  1.502
 BEC  C34  C35   aromatic  1.391  0.020  1.391
 BEC  C34  H34   single    0.930  0.020  1.080
 BEC  C35  C36   aromatic  1.387  0.020  1.387
 BEC  C35  H35   single    0.930  0.020  1.080
 BEC  C36  C37   aromatic  1.391  0.020  1.391
 BEC  C36  H36   single    0.930  0.020  1.080
 BEC  C37  C38   aromatic  1.386  0.020  1.386
 BEC  C37  H37   single    0.930  0.020  1.080
 BEC  C38  H38   single    0.930  0.020  1.080
 BEC  C32  O31   single    1.413  0.020  1.413
 BEC  C32  H321  single    0.970  0.020  1.090
 BEC  C32  H322  single    0.970  0.020  1.090
 BEC  O31  C9    single    1.392  0.020  1.392
 BEC  C9   C7    single    1.548  0.020  1.548
 BEC  C9   C10   single    1.541  0.020  1.541
 BEC  C9   H9    single    0.970  0.020  1.090
 BEC  C7   C5    single    1.534  0.020  1.534
 BEC  C7   O8    single    1.413  0.020  1.413
 BEC  C7   H7    single    0.970  0.020  1.090
 BEC  C5   C4    single    1.538  0.020  1.538
 BEC  C5   O6    single    1.407  0.020  1.407
 BEC  C5   H5    single    0.970  0.020  1.090
 BEC  C4   C2    single    1.533  0.020  1.533
 BEC  C4   O21   single    1.393  0.020  1.393
 BEC  C4   H4    single    0.970  0.020  1.090
 BEC  C2   O3    double    1.220  0.020  1.220
 BEC  C2   N1    single    1.340  0.020  1.340
 BEC  N1   C41   single    1.440  0.020  1.440
 BEC  N1   HN1   single    0.860  0.020  1.020
 BEC  O21  C22   single    1.412  0.020  1.412
 BEC  C22  H221  single    0.970  0.020  1.090
 BEC  C22  H222  single    0.970  0.020  1.090
 BEC  O6   HO6   single    0.850  0.020  0.980
 BEC  O8   HO8   single    0.850  0.020  0.980
 BEC  C10  O11   double    1.220  0.020  1.220
 BEC  C10  N12   single    1.343  0.020  1.343
 BEC  N12  C51   single    1.437  0.020  1.437
 BEC  N12  H12   single    0.860  0.020  1.020
 BEC  C51  C52   single    1.511  0.020  1.511
 BEC  C51  C59   single    1.539  0.020  1.539
 BEC  C51  H51   single    0.970  0.020  1.090
 BEC  C52  C57   aromatic  1.391  0.020  1.391
 BEC  C52  C53   aromatic  1.383  0.020  1.383
 BEC  C57  C56   aromatic  1.385  0.020  1.385
 BEC  C57  C58   single    1.504  0.020  1.504
 BEC  C53  C54   aromatic  1.392  0.020  1.392
 BEC  C53  H53   single    0.930  0.020  1.080
 BEC  C54  C55   aromatic  1.390  0.020  1.390
 BEC  C54  H54   single    0.930  0.020  1.080
 BEC  C55  C56   aromatic  1.393  0.020  1.393
 BEC  C55  H55   single    0.930  0.020  1.080
 BEC  C59  O60   single    1.409  0.020  1.409
 BEC  C59  C58   single    1.537  0.020  1.537
 BEC  C59  H59   single    0.970  0.020  1.090
 BEC  O60  H60   single    0.850  0.020  0.980
 BEC  C56  H56   single    0.930  0.020  1.080
 BEC  C58  H581  single    0.970  0.020  1.090
 BEC  C58  H582  single    0.970  0.020  1.090
 BEC  C41  C42   single    1.546  0.020  1.546
 BEC  C41  C45   single    1.528  0.020  1.528
 BEC  C41  H41   single    0.970  0.020  1.090
 BEC  C42  C43   single    1.524  0.020  1.524
 BEC  C42  C44   single    1.525  0.020  1.525
 BEC  C42  H42   single    0.970  0.020  1.090
 BEC  C43  H431  single    0.970  0.020  1.090
 BEC  C43  H432  single    0.970  0.020  1.090
 BEC  C43  H433  single    0.970  0.020  1.090
 BEC  C44  H441  single    0.970  0.020  1.090
 BEC  C44  H442  single    0.970  0.020  1.090
 BEC  C44  H443  single    0.970  0.020  1.090
 BEC  C45  O46   double    1.224  0.020  1.224
 BEC  C45  N47   single    1.336  0.020  1.336
 BEC  N47  C48   single    1.445  0.020  1.445
 BEC  N47  H47   single    0.860  0.020  1.020
 BEC  C48  H481  single    0.970  0.020  1.090
 BEC  C48  H482  single    0.970  0.020  1.090
 BEC  C48  H483  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
 BEC  C22   C23  C28   120.03  3.000
 BEC  C22   C23  C24   120.91  3.000
 BEC  C28   C23  C24   119.06  3.000
 BEC  H24   C24  C25   119.69  3.000
 BEC  H24   C24  C23   119.71  3.000
 BEC  C25   C24  C23   120.60  3.000
 BEC  H25   C25  C26   120.15  3.000
 BEC  H25   C25  C24   119.83  3.000
 BEC  C26   C25  C24   120.01  3.000
 BEC  H26   C26  C27   120.11  3.000
 BEC  H26   C26  C25   120.18  3.000
 BEC  C27   C26  C25   119.71  3.000
 BEC  H27   C27  C28   119.82  3.000
 BEC  H27   C27  C26   120.00  3.000
 BEC  C28   C27  C26   120.18  3.000
 BEC  H28   C28  C27   119.74  3.000
 BEC  H28   C28  C23   119.82  3.000
 BEC  C27   C28  C23   120.44  3.000
 BEC  C32   C33  C38   120.01  3.000
 BEC  C32   C33  C34   121.04  3.000
 BEC  C38   C33  C34   118.95  3.000
 BEC  H34   C34  C35   119.68  3.000
 BEC  H34   C34  C33   119.67  3.000
 BEC  C35   C34  C33   120.66  3.000
 BEC  H35   C35  C36   120.12  3.000
 BEC  H35   C35  C34   119.87  3.000
 BEC  C36   C35  C34   120.02  3.000
 BEC  H36   C36  C37   120.16  3.000
 BEC  H36   C36  C35   120.15  3.000
 BEC  C37   C36  C35   119.69  3.000
 BEC  H37   C37  C38   119.82  3.000
 BEC  H37   C37  C36   120.04  3.000
 BEC  C38   C37  C36   120.14  3.000
 BEC  H38   C38  C37   119.91  3.000
 BEC  H38   C38  C33   119.54  3.000
 BEC  C37   C38  C33   120.55  3.000
 BEC  C9    O31  C32   115.76  3.000
 BEC  H9    C9   C10   107.93  3.000
 BEC  H9    C9   C7    107.75  3.000
 BEC  C10   C9   C7    111.98  3.000
 BEC  H9    C9   O31   110.87  3.000
 BEC  C10   C9   O31   109.61  3.000
 BEC  C7    C9   O31   108.70  3.000
 BEC  H7    C7   O8    105.52  3.000
 BEC  H7    C7   C5    107.70  3.000
 BEC  O8    C7   C5    112.24  3.000
 BEC  H7    C7   C9    109.22  3.000
 BEC  O8    C7   C9    110.35  3.000
 BEC  C5    C7   C9    111.55  3.000
 BEC  H5    C5   O6    106.04  3.000
 BEC  H5    C5   C4    108.03  3.000
 BEC  O6    C5   C4    110.35  3.000
 BEC  H5    C5   C7    107.76  3.000
 BEC  O6    C5   C7    112.82  3.000
 BEC  C4    C5   C7    111.53  3.000
 BEC  H4    C4   O21   110.48  3.000
 BEC  H4    C4   C2    109.99  3.000
 BEC  O21   C4   C2    110.74  3.000
 BEC  H4    C4   C5    109.20  3.000
 BEC  O21   C4   C5    107.73  3.000
 BEC  C2    C4   C5    108.65  3.000
 BEC  N1    C2   O3    124.61  3.000
 BEC  N1    C2   C4    114.73  3.000
 BEC  O3    C2   C4    120.65  3.000
 BEC  HN1   N1   C41   116.80  3.000
 BEC  HN1   N1   C2    118.60  3.000
 BEC  C41   N1   C2    124.48  3.000
 BEC  C22   O21  C4    115.17  3.000
 BEC  H222  C22  H221  106.92  3.000
 BEC  H222  C22  O21   110.10  3.000
 BEC  H221  C22  O21   111.10  3.000
 BEC  H222  C22  C23   109.54  3.000
 BEC  H221  C22  C23   110.37  3.000
 BEC  O21   C22  C23   108.80  3.000
 BEC  HO6   O6   C5    110.57  3.000
 BEC  HO8   O8   C7    110.02  3.000
 BEC  H12   N12  C51   117.59  3.000
 BEC  H12   N12  C10   118.09  3.000
 BEC  C51   N12  C10   123.19  3.000
 BEC  H51   C51  C59   108.04  3.000
 BEC  H51   C51  C52   109.07  3.000
 BEC  C59   C51  C52   102.58  3.000
 BEC  H51   C51  N12   108.14  3.000
 BEC  C59   C51  N12   113.25  3.000
 BEC  C52   C51  N12   115.46  3.000
 BEC  C53   C52  C57   121.13  3.000
 BEC  C53   C52  C51   129.27  3.000
 BEC  C57   C52  C51   109.59  3.000
 BEC  C58   C57  C56   129.81  3.000
 BEC  C58   C57  C52   109.90  3.000
 BEC  C56   C57  C52   120.30  3.000
 BEC  H53   C53  C54   120.07  3.000
 BEC  H53   C53  C52   121.28  3.000
 BEC  C54   C53  C52   118.65  3.000
 BEC  H54   C54  C55   119.78  3.000
 BEC  H54   C54  C53   119.77  3.000
 BEC  C55   C54  C53   120.45  3.000
 BEC  H55   C55  C56   119.74  3.000
 BEC  H55   C55  C54   119.67  3.000
 BEC  C56   C55  C54   120.58  3.000
 BEC  H59   C59  C58   112.04  3.000
 BEC  H59   C59  O60   111.33  3.000
 BEC  C58   C59  O60   111.67  3.000
 BEC  H59   C59  C51   111.25  3.000
 BEC  C58   C59  C51   103.10  3.000
 BEC  O60   C59  C51   107.06  3.000
 BEC  H60   O60  C59   108.49  3.000
 BEC  H56   C56  C55   120.27  3.000
 BEC  H56   C56  C57   120.83  3.000
 BEC  C55   C56  C57   118.89  3.000
 BEC  H582  C58  H581  106.84  3.000
 BEC  H582  C58  C59   109.78  3.000
 BEC  H581  C58  C59   112.47  3.000
 BEC  H582  C58  C57   110.64  3.000
 BEC  H581  C58  C57   114.12  3.000
 BEC  C59   C58  C57   103.00  3.000
 BEC  H41   C41  C45   108.61  3.000
 BEC  H41   C41  C42   108.20  3.000
 BEC  C45   C41  C42   110.75  3.000
 BEC  H41   C41  N1    107.88  3.000
 BEC  C45   C41  N1    108.46  3.000
 BEC  C42   C41  N1    112.83  3.000
 BEC  H42   C42  C44   108.46  3.000
 BEC  H42   C42  C43   107.64  3.000
 BEC  C44   C42  C43   110.47  3.000
 BEC  H42   C42  C41   106.46  3.000
 BEC  C44   C42  C41   112.35  3.000
 BEC  C43   C42  C41   111.22  3.000
 BEC  H433  C43  H432  108.21  3.000
 BEC  H433  C43  H431  107.51  3.000
 BEC  H432  C43  H431  107.80  3.000
 BEC  H433  C43  C42   111.24  3.000
 BEC  H432  C43  C42   111.95  3.000
 BEC  H431  C43  C42   109.97  3.000
 BEC  H443  C44  H442  107.17  3.000
 BEC  H443  C44  H441  108.14  3.000
 BEC  H442  C44  H441  107.24  3.000
 BEC  H443  C44  C42   111.01  3.000
 BEC  H442  C44  C42   110.17  3.000
 BEC  H441  C44  C42   112.88  3.000
 BEC  N47   C45  O46   123.01  3.000
 BEC  N47   C45  C41   114.92  3.000
 BEC  O46   C45  C41   122.05  3.000
 BEC  H47   N47  C48   118.17  3.000
 BEC  H47   N47  C45   119.22  3.000
 BEC  C48   N47  C45   122.60  3.000
 BEC  H483  C48  H482  108.40  3.000
 BEC  H483  C48  H481  108.36  3.000
 BEC  H482  C48  H481  108.36  3.000
 BEC  H483  C48  N47   108.41  3.000
 BEC  H482  C48  N47   111.42  3.000
 BEC  H481  C48  N47   111.80  3.000
 BEC  N12   C10  O11   123.69  3.000
 BEC  N12   C10  C9    115.52  3.000
 BEC  O11   C10  C9    120.78  3.000
 BEC  H322  C32  H321  107.32  3.000
 BEC  H322  C32  O31   109.87  3.000
 BEC  H321  C32  O31   111.22  3.000
 BEC  H322  C32  C33   109.62  3.000
 BEC  H321  C32  C33   110.26  3.000
 BEC  O31   C32  C33   108.54  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
 BEC  CONST_01  C26   C25  C24  C23     0.00   0.0  0
 BEC  CONST_02  C26   C27  C28  C23     0.00   0.0  0
 BEC  CONST_03  C27   C28  C23  C24     0.00   0.0  0
 BEC  CONST_04  C27   C26  C25  C24     0.00   0.0  0
 BEC  CONST_05  C28   C23  C24  C25     0.00   0.0  0
 BEC  CONST_06  C28   C27  C26  C25     0.00   0.0  0
 BEC  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 BEC  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 BEC  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 BEC  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 BEC  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 BEC  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 BEC  CONST_13  C55   C56  C57  C52     0.00   0.0  0
 BEC  CONST_14  C55   C54  C53  C52     0.00   0.0  0
 BEC  CONST_15  C54   C53  C52  C57     0.00   0.0  0
 BEC  CONST_16  C54   C55  C56  C57     0.00   0.0  0
 BEC  CONST_17  C56   C57  C52  C53     0.00   0.0  0
 BEC  CONST_18  C56   C55  C54  C53     0.00   0.0  0
 BEC  CONST_19  C22   C23  C24  C25   180.00   0.0  0
 BEC  CONST_20  C22   C23  C28  C27   180.00   0.0  0
 BEC  CONST_21  C32   C33  C34  C35   180.00   0.0  0
 BEC  CONST_22  C32   C33  C38  C37   180.00   0.0  0
 BEC  CONST_23  H25   C25  C24  C23   180.00   0.0  0
 BEC  CONST_24  H27   C27  C28  C23   180.00   0.0  0
 BEC  CONST_25  H28   C28  C23  C24   180.00   0.0  0
 BEC  CONST_26  H26   C26  C25  C24   180.00   0.0  0
 BEC  CONST_27  H24   C24  C25  C26   180.00   0.0  0
 BEC  CONST_28  H35   C35  C34  C33   180.00   0.0  0
 BEC  CONST_29  H37   C37  C38  C33   180.00   0.0  0
 BEC  CONST_30  H38   C38  C33  C34   180.00   0.0  0
 BEC  CONST_31  H36   C36  C35  C34   180.00   0.0  0
 BEC  CONST_32  H34   C34  C35  C36   180.00   0.0  0
 BEC  CONST_33  H53   C53  C52  C51     0.00   0.0  0
 BEC  CONST_34  H56   C56  C57  C52   180.00   0.0  0
 BEC  CONST_35  H54   C54  C53  C52   180.00   0.0  0
 BEC  CONST_36  H55   C55  C56  C57   180.00   0.0  0
 BEC  CONST_37  C51   N12  C10  C9    180.00   0.0  0
 BEC  CONST_38  C51   N12  C10  O11     0.00   0.0  0
 BEC  CONST_39  C41   N1   C2   C4    180.00   0.0  0
 BEC  CONST_40  C41   N1   C2   O3      0.00   0.0  0
 BEC  CONST_41  C48   N47  C45  C41   180.00   0.0  0
 BEC  CONST_42  C48   N47  C45  O46     0.00   0.0  0
 BEC  CONST_43  H12   N12  C10  C9      0.00   0.0  0
 BEC  CONST_44  HN1   N1   C2   C4      0.00   0.0  0
 BEC  CONST_45  H47   N47  C45  C41     0.00   0.0  0
 BEC  Var_01    C59   C58  C57  C52   -19.99  30.0  1
 BEC  Var_02    O21   C22  C23  C24   127.72  30.0  2
 BEC  Var_03    O31   C32  C33  C34   117.46  30.0  2
 BEC  Var_04    H431  C43  C42  C41  -174.98  30.0  3
 BEC  Var_05    H441  C44  C42  C41    58.32  30.0  3
 BEC  Var_06    H481  C48  N47  C45   -65.34  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
 BEC  chir_01  C9   O31  C7   C10  positiv
 BEC  chir_02  C7   O8   C9   C5   negativ
 BEC  chir_03  C5   O6   C4   C7   negativ
 BEC  chir_04  C4   O21  C5   C2   positiv
 BEC  chir_05  C51  N12  C52  C59  negativ
 BEC  chir_06  C59  O60  C51  C58  negativ
 BEC  chir_07  C41  N1   C42  C45  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
 BEC  plan-1  C23  0.020
 BEC  plan-1  C24  0.020
 BEC  plan-1  C25  0.020
 BEC  plan-1  C26  0.020
 BEC  plan-1  C27  0.020
 BEC  plan-1  C28  0.020
 BEC  plan-1  C22  0.020
 BEC  plan-1  H24  0.020
 BEC  plan-1  H25  0.020
 BEC  plan-1  H26  0.020
 BEC  plan-1  H27  0.020
 BEC  plan-1  H28  0.020
 BEC  plan-2  C33  0.020
 BEC  plan-2  C34  0.020
 BEC  plan-2  C35  0.020
 BEC  plan-2  C36  0.020
 BEC  plan-2  C37  0.020
 BEC  plan-2  C38  0.020
 BEC  plan-2  H34  0.020
 BEC  plan-2  H35  0.020
 BEC  plan-2  H36  0.020
 BEC  plan-2  H37  0.020
 BEC  plan-2  H38  0.020
 BEC  plan-2  C32  0.020
 BEC  plan-3  C51  0.020
 BEC  plan-3  C52  0.020
 BEC  plan-3  C57  0.020
 BEC  plan-3  C53  0.020
 BEC  plan-3  C54  0.020
 BEC  plan-3  C55  0.020
 BEC  plan-3  C56  0.020
 BEC  plan-3  C58  0.020
 BEC  plan-3  H53  0.020
 BEC  plan-3  H54  0.020
 BEC  plan-3  H55  0.020
 BEC  plan-3  H56  0.020
 BEC  plan-4  C4   0.020
 BEC  plan-4  C2   0.020
 BEC  plan-4  O3   0.020
 BEC  plan-4  N1   0.020
 BEC  plan-4  C41  0.020
 BEC  plan-4  HN1  0.020
 BEC  plan-5  C41  0.020
 BEC  plan-5  C45  0.020
 BEC  plan-5  O46  0.020
 BEC  plan-5  N47  0.020
 BEC  plan-5  C48  0.020
 BEC  plan-5  H47  0.020
 BEC  plan-6  C9   0.020
 BEC  plan-6  N12  0.020
 BEC  plan-6  C51  0.020
 BEC  plan-6  H12  0.020
 BEC  plan-6  C10  0.020
 BEC  plan-6  O11  0.020

