# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 06:55:19 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis[(2,4-difluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccc(F)cc3F)[C@H](O)[C@@H](O)[C@@H](OCc4ccc(F)cc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
#
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
 BE4  BE4  '(2R,3R,4R,5R)-2,5-bis[(2,4-difluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)'  ligand  88  52  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BE4
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
 BE4  C01   C  CR6   0  -0.181   3.4161   0.9101  -2.2430
 BE4  C02   C  CR16  0  -0.278   2.4529   1.9066  -2.3497
 BE4  C03   C  CR16  0  -0.407   2.3970   2.7565  -3.4471
 BE4  C04   C  CR6   0   0.525   3.3311   2.6023  -4.4494
 BE4  C05   C  CR16  0  -0.556   4.3128   1.6305  -4.3947
 BE4  C06   C  CR6   0   0.554   4.3259   0.8097  -3.2857
 BE4  C07   C  CR6   0  -0.185  -3.6162   0.8212   1.9729
 BE4  C08   C  CR6   0   0.556  -4.8688   0.8042   2.5681
 BE4  C09   C  CR16  0  -0.554  -5.1888   1.5296   3.6970
 BE4  C10   C  CR6   0   0.533  -4.1911   2.3119   4.2476
 BE4  C11   C  CR16  0  -0.414  -2.9260   2.3778   3.7020
 BE4  C12   C  CR16  0  -0.276  -2.6507   1.6261   2.5666
 BE4  O14   O  O2    0  -0.493  -2.0282   0.1674   0.3515
 BE4  C15   C  CH1   0  -0.042  -1.5884  -0.6901  -0.6546
 BE4  C16   C  CH1   0  -0.031  -0.0470  -0.6362  -0.6678
 BE4  C17   C  CH1   0  -0.050   0.5473  -0.8054   0.7337
 BE4  C18   C  CH1   0  -0.055   2.0925  -0.7647   0.6947
 BE4  C19   C  C     0   0.526   2.7291  -0.5322   2.0785
 BE4  O20   O  O     0  -0.479   3.6951   0.2020   2.1961
 BE4  N21   N  NH1   0  -0.648   2.1608  -1.1984   3.0967
 BE4  O22   O  O2    0  -0.495   2.4936   0.2648  -0.1560
 BE4  C23   C  CH2   0  -0.143   3.5034  -0.0407  -1.0792
 BE4  O24   O  OH1   0  -0.658   0.0942  -1.9849   1.3664
 BE4  O25   O  OH1   0  -0.648   0.4758  -1.5518  -1.5950
 BE4  N28   N  NH1   0  -0.627  -2.2493  -1.1471  -2.9511
 BE4  C29   C  CR15  0  -0.138  -2.4739  -0.8432  -4.3385
 BE4  C30   C  CR56  0   0.110  -1.2302  -0.7071  -5.1864
 BE4  C31   C  CR56  0   0.106  -1.4961  -1.1685  -6.4712
 BE4  C32   C  CR16  0  -0.320   0.0135  -0.2023  -4.8514
 BE4  C33   C  CR16  0  -0.256   1.0018  -0.1607  -5.8309
 BE4  C34   C  CR16  0  -0.259   0.7393  -0.6148  -7.1185
 BE4  C35   C  CR15  0   0.001  -3.2693  -1.9302  -5.0814
 BE4  O36   O  OH1   0  -0.671  -2.7811  -3.1758  -4.6392
 BE4  C37   C  CR16  0  -0.338  -0.5146  -1.1239  -7.4476
 BE4  C38   C  CH2   0  -0.519  -2.9117  -1.6698  -6.5529
 BE4  C39   C  CR15  0  -0.137   2.5621  -1.0763   4.4696
 BE4  C40   C  CR56  0   0.112   1.4778  -0.5652   5.3880
 BE4  C41   C  CR56  0   0.105   1.6101  -1.1563   6.6399
 BE4  C42   C  CR16  0  -0.325   0.4719   0.3480   5.1296
 BE4  C43   C  CR16  0  -0.255  -0.4154   0.6696   6.1534
 BE4  C44   C  CR16  0  -0.256  -0.2838   0.0859   7.4082
 BE4  C45   C  CR15  0   0.017   2.9602  -2.4071   5.1373
 BE4  O46   O  OH1   0  -0.667   2.0514  -3.3810   4.6824
 BE4  C47   C  CR16  0  -0.337   0.7320  -0.8334   7.6603
 BE4  C48   C  CH2   0  -0.527   2.7737  -2.1091   6.6326
 BE4  F49   F  F     0  -0.309  -4.4713   3.0257   5.3460
 BE4  F50   F  F     0  -0.309   3.2933   3.4131  -5.5156
 BE4  F51   F  F     0  -0.306   5.2695  -0.1423  -3.2143
 BE4  F52   F  F     0  -0.305  -5.8223   0.0383   2.0158
 BE4  H02   H  HCR6  0   0.279   1.7238   2.0350  -1.5628
 BE4  H03   H  HCR6  0   0.285   1.6373   3.5230  -3.5140
 BE4  H05   H  HCR6  0   0.305   5.0414   1.5141  -5.1862
 BE4  H09   H  HCR6  0   0.304  -6.1806   1.4858   4.1277
 BE4  H11   H  HCR6  0   0.285  -2.1658   3.0063   4.1463
 BE4  H12   H  HCR6  0   0.279  -1.6595   1.6800   2.1403
 BE4  H131  H  HCH2  0   0.237  -4.0548   0.2828  -0.0534
 BE4  H132  H  HCH2  0   0.236  -3.5592  -1.0674   0.9657
 BE4  H15   H  HCH1  0   0.248  -1.9251  -1.7229  -0.4713
 BE4  H16   H  HCH1  0   0.274   0.2385   0.3534  -1.0283
 BE4  H17   H  HCH1  0   0.273   0.1855   0.0202   1.3495
 BE4  H18   H  HCH1  0   0.256   2.4515  -1.7404   0.3302
 BE4  H21   H  HNH1  0   0.403   1.3528  -1.7729   2.8959
 BE4  H231  H  HCH2  0   0.241   4.4924   0.0256  -0.6105
 BE4  H232  H  HCH2  0   0.236   3.3930  -1.0684  -1.4462
 BE4  H24   H  HOH1  0   0.456   0.4758  -2.7582   0.9347
 BE4  H25   H  HOH1  0   0.445   0.1979  -2.4462  -1.3690
 BE4  H28   H  HNH1  0   0.395  -2.0370  -2.1053  -2.7218
 BE4  H29   H  HCR5  0   0.285  -3.0462   0.0875  -4.3919
 BE4  H32   H  HCR6  0   0.247   0.2343   0.1405  -3.8488
 BE4  H33   H  HCR6  0   0.248   1.9843   0.2202  -5.5820
 BE4  H34   H  HCR6  0   0.253   1.5188  -0.5809  -7.8687
 BE4  H35   H  HCR5  0   0.239  -4.3436  -1.8357  -4.8945
 BE4  H36   H  HOH1  0   0.461  -3.3642  -3.8672  -4.9660
 BE4  H37   H  HCR6  0   0.248  -0.7109  -1.4879  -8.4490
 BE4  H381  H  HCH2  0   0.262  -3.0326  -2.5564  -7.1781
 BE4  H382  H  HCH2  0   0.256  -3.5688  -0.8961  -6.9631
 BE4  H39   H  HCR5  0   0.287   3.4218  -0.4023   4.5110
 BE4  H42   H  HCR6  0   0.238   0.3670   0.7980   4.1490
 BE4  H43   H  HCR6  0   0.247  -1.2181   1.3728   5.9720
 BE4  H44   H  HCR6  0   0.254  -0.9834   0.3416   8.1937
 BE4  H45   H  HCR5  0   0.230   3.9936  -2.6799   4.8967
 BE4  H46   H  HOH1  0   0.457   2.2666  -4.2186   5.1036
 BE4  H47   H  HCR6  0   0.249   0.8208  -1.2938   8.6370
 BE4  H481  H  HCH2  0   0.262   2.6148  -3.0104   7.2283
 BE4  H482  H  HCH2  0   0.256   3.6702  -1.6201   7.0269
 BE4  C26   C  C     0   0.515  -2.0833  -0.1979  -2.0201
 BE4  O27   O  O     0  -0.484  -2.2631   0.9925  -2.2203
 BE4  C13   C  CH2   0  -0.140  -3.3604  -0.0097   0.7455

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
 BE4  C01  C02   aromatic  1.390  0.020  1.390
 BE4  C01  C06   aromatic  1.387  0.020  1.387
 BE4  C01  C23   single    1.505  0.020  1.505
 BE4  C02  C03   aromatic  1.389  0.020  1.389
 BE4  C02  H02   single    0.930  0.020  1.080
 BE4  C03  C04   aromatic  1.379  0.020  1.379
 BE4  C03  H03   single    0.930  0.020  1.080
 BE4  C04  C05   aromatic  1.382  0.020  1.382
 BE4  C04  F50   single    1.340  0.020  1.340
 BE4  C05  C06   aromatic  1.380  0.020  1.380
 BE4  C05  H05   single    0.930  0.020  1.080
 BE4  C06  F51   single    1.342  0.020  1.342
 BE4  C07  C08   aromatic  1.387  0.020  1.387
 BE4  C07  C12   aromatic  1.390  0.020  1.390
 BE4  C07  C13   single    1.504  0.020  1.504
 BE4  C08  C09   aromatic  1.380  0.020  1.380
 BE4  C08  F52   single    1.342  0.020  1.342
 BE4  C09  C10   aromatic  1.382  0.020  1.382
 BE4  C09  H09   single    0.930  0.020  1.080
 BE4  C10  C11   aromatic  1.379  0.020  1.379
 BE4  C10  F49   single    1.340  0.020  1.340
 BE4  C11  C12   aromatic  1.389  0.020  1.389
 BE4  C11  H11   single    0.930  0.020  1.080
 BE4  C12  H12   single    0.930  0.020  1.080
 BE4  C13  O14   single    1.401  0.020  1.401
 BE4  C13  H131  single    0.970  0.020  1.090
 BE4  C13  H132  single    0.970  0.020  1.090
 BE4  O14  C15   single    1.393  0.020  1.393
 BE4  C15  C16   single    1.542  0.020  1.542
 BE4  C15  C26   single    1.534  0.020  1.534
 BE4  C15  H15   single    0.970  0.020  1.090
 BE4  C16  C17   single    1.532  0.020  1.532
 BE4  C16  O25   single    1.404  0.020  1.404
 BE4  C16  H16   single    0.970  0.020  1.090
 BE4  C17  C18   single    1.546  0.020  1.546
 BE4  C17  O24   single    1.413  0.020  1.413
 BE4  C17  H17   single    0.970  0.020  1.090
 BE4  C18  C19   single    1.541  0.020  1.541
 BE4  C18  O22   single    1.394  0.020  1.394
 BE4  C18  H18   single    0.970  0.020  1.090
 BE4  C19  O20   double    1.219  0.020  1.219
 BE4  C19  N21   single    1.343  0.020  1.343
 BE4  N21  C39   single    1.436  0.020  1.436
 BE4  N21  H21   single    0.860  0.020  1.020
 BE4  O22  C23   single    1.402  0.020  1.402
 BE4  C23  H231  single    0.970  0.020  1.090
 BE4  C23  H232  single    0.970  0.020  1.090
 BE4  O24  H24   single    0.850  0.020  0.980
 BE4  O25  H25   single    0.850  0.020  0.980
 BE4  C26  O27   double    1.220  0.020  1.220
 BE4  C26  N28   single    1.340  0.020  1.340
 BE4  N28  C29   single    1.438  0.020  1.438
 BE4  N28  H28   single    0.860  0.020  1.020
 BE4  C29  C30   single    1.511  0.020  1.511
 BE4  C29  C35   single    1.538  0.020  1.538
 BE4  C29  H29   single    0.970  0.020  1.090
 BE4  C30  C31   aromatic  1.391  0.020  1.391
 BE4  C30  C32   aromatic  1.383  0.020  1.383
 BE4  C31  C37   aromatic  1.385  0.020  1.385
 BE4  C31  C38   single    1.504  0.020  1.504
 BE4  C32  C33   aromatic  1.392  0.020  1.392
 BE4  C32  H32   single    0.930  0.020  1.080
 BE4  C33  C34   aromatic  1.390  0.020  1.390
 BE4  C33  H33   single    0.930  0.020  1.080
 BE4  C34  C37   aromatic  1.393  0.020  1.393
 BE4  C34  H34   single    0.930  0.020  1.080
 BE4  C35  O36   single    1.409  0.020  1.409
 BE4  C35  C38   single    1.537  0.020  1.537
 BE4  C35  H35   single    0.970  0.020  1.090
 BE4  O36  H36   single    0.850  0.020  0.980
 BE4  C37  H37   single    0.930  0.020  1.080
 BE4  C38  H381  single    0.970  0.020  1.090
 BE4  C38  H382  single    0.970  0.020  1.090
 BE4  C39  C40   single    1.510  0.020  1.510
 BE4  C39  C45   single    1.541  0.020  1.541
 BE4  C39  H39   single    0.970  0.020  1.090
 BE4  C40  C41   aromatic  1.391  0.020  1.391
 BE4  C40  C42   aromatic  1.383  0.020  1.383
 BE4  C41  C47   aromatic  1.384  0.020  1.384
 BE4  C41  C48   single    1.504  0.020  1.504
 BE4  C42  C43   aromatic  1.392  0.020  1.392
 BE4  C42  H42   single    0.930  0.020  1.080
 BE4  C43  C44   aromatic  1.390  0.020  1.390
 BE4  C43  H43   single    0.930  0.020  1.080
 BE4  C44  C47   aromatic  1.393  0.020  1.393
 BE4  C44  H44   single    0.930  0.020  1.080
 BE4  C45  O46   single    1.408  0.020  1.408
 BE4  C45  C48   single    1.536  0.020  1.536
 BE4  C45  H45   single    0.970  0.020  1.090
 BE4  O46  H46   single    0.850  0.020  0.980
 BE4  C47  H47   single    0.930  0.020  1.080
 BE4  C48  H481  single    0.970  0.020  1.090
 BE4  C48  H482  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
 BE4  C23   C01  C06   119.82  3.000
 BE4  C23   C01  C02   123.53  3.000
 BE4  C06   C01  C02   116.65  3.000
 BE4  H02   C02  C03   118.39  3.000
 BE4  H02   C02  C01   119.79  3.000
 BE4  C03   C02  C01   121.81  3.000
 BE4  H03   C03  C04   120.69  3.000
 BE4  H03   C03  C02   120.72  3.000
 BE4  C04   C03  C02   118.59  3.000
 BE4  F50   C04  C05   118.48  3.000
 BE4  F50   C04  C03   119.44  3.000
 BE4  C05   C04  C03   122.08  3.000
 BE4  H05   C05  C06   121.17  3.000
 BE4  H05   C05  C04   121.66  3.000
 BE4  C06   C05  C04   117.17  3.000
 BE4  F51   C06  C05   118.12  3.000
 BE4  F51   C06  C01   118.18  3.000
 BE4  C05   C06  C01   123.70  3.000
 BE4  C13   C07  C12   123.39  3.000
 BE4  C13   C07  C08   119.81  3.000
 BE4  C12   C07  C08   116.81  3.000
 BE4  F52   C08  C09   118.17  3.000
 BE4  F52   C08  C07   118.17  3.000
 BE4  C09   C08  C07   123.66  3.000
 BE4  H09   C09  C10   121.73  3.000
 BE4  H09   C09  C08   121.13  3.000
 BE4  C10   C09  C08   117.14  3.000
 BE4  F49   C10  C11   119.39  3.000
 BE4  F49   C10  C09   118.50  3.000
 BE4  C11   C10  C09   122.11  3.000
 BE4  H11   C11  C12   120.72  3.000
 BE4  H11   C11  C10   120.65  3.000
 BE4  C12   C11  C10   118.63  3.000
 BE4  H12   C12  C11   118.51  3.000
 BE4  H12   C12  C07   119.83  3.000
 BE4  C11   C12  C07   121.65  3.000
 BE4  C15   O14  C13   115.19  3.000
 BE4  H15   C15  C26   110.51  3.000
 BE4  H15   C15  C16   109.86  3.000
 BE4  C26   C15  C16   107.68  3.000
 BE4  H15   C15  O14   111.13  3.000
 BE4  C26   C15  O14   110.10  3.000
 BE4  C16   C15  O14   107.47  3.000
 BE4  H16   C16  O25   106.01  3.000
 BE4  H16   C16  C17   107.51  3.000
 BE4  O25   C16  C17   112.82  3.000
 BE4  H16   C16  C15   107.22  3.000
 BE4  O25   C16  C15   110.79  3.000
 BE4  C17   C16  C15   112.09  3.000
 BE4  H17   C17  O24   105.80  3.000
 BE4  H17   C17  C18   109.00  3.000
 BE4  O24   C17  C18   110.72  3.000
 BE4  H17   C17  C16   107.70  3.000
 BE4  O24   C17  C16   112.17  3.000
 BE4  C18   C17  C16   111.21  3.000
 BE4  H18   C18  O22   111.00  3.000
 BE4  H18   C18  C19   107.22  3.000
 BE4  O22   C18  C19   108.52  3.000
 BE4  H18   C18  C17   108.10  3.000
 BE4  O22   C18  C17   108.80  3.000
 BE4  C19   C18  C17   113.21  3.000
 BE4  N21   C19  O20   124.13  3.000
 BE4  N21   C19  C18   115.54  3.000
 BE4  O20   C19  C18   120.32  3.000
 BE4  H21   N21  C39   117.48  3.000
 BE4  H21   N21  C19   117.99  3.000
 BE4  C39   N21  C19   124.37  3.000
 BE4  C23   O22  C18   116.62  3.000
 BE4  H232  C23  H231  106.89  3.000
 BE4  H232  C23  O22   110.62  3.000
 BE4  H231  C23  O22   110.79  3.000
 BE4  H232  C23  C01   109.10  3.000
 BE4  H231  C23  C01   110.16  3.000
 BE4  O22   C23  C01   109.25  3.000
 BE4  H24   O24  C17   110.00  3.000
 BE4  H25   O25  C16   110.06  3.000
 BE4  H28   N28  C29   116.95  3.000
 BE4  H28   N28  C26   119.30  3.000
 BE4  C29   N28  C26   122.69  3.000
 BE4  H29   C29  C35   107.89  3.000
 BE4  H29   C29  C30   109.05  3.000
 BE4  C35   C29  C30   102.60  3.000
 BE4  H29   C29  N28   107.98  3.000
 BE4  C35   C29  N28   113.42  3.000
 BE4  C30   C29  N28   115.58  3.000
 BE4  C32   C30  C31   121.11  3.000
 BE4  C32   C30  C29   129.55  3.000
 BE4  C31   C30  C29   109.33  3.000
 BE4  C38   C31  C37   129.75  3.000
 BE4  C38   C31  C30   109.92  3.000
 BE4  C37   C31  C30   120.33  3.000
 BE4  H32   C32  C33   119.83  3.000
 BE4  H32   C32  C30   121.56  3.000
 BE4  C33   C32  C30   118.61  3.000
 BE4  H33   C33  C34   119.94  3.000
 BE4  H33   C33  C32   119.54  3.000
 BE4  C34   C33  C32   120.52  3.000
 BE4  H34   C34  C37   119.74  3.000
 BE4  H34   C34  C33   119.71  3.000
 BE4  C37   C34  C33   120.54  3.000
 BE4  H35   C35  C38   112.17  3.000
 BE4  H35   C35  O36   111.28  3.000
 BE4  C38   C35  O36   111.70  3.000
 BE4  H35   C35  C29   111.35  3.000
 BE4  C38   C35  C29   102.85  3.000
 BE4  O36   C35  C29   107.10  3.000
 BE4  H36   O36  C35   108.59  3.000
 BE4  H37   C37  C34   120.28  3.000
 BE4  H37   C37  C31   120.82  3.000
 BE4  C34   C37  C31   118.90  3.000
 BE4  H382  C38  H381  107.04  3.000
 BE4  H382  C38  C35   109.81  3.000
 BE4  H381  C38  C35   112.65  3.000
 BE4  H382  C38  C31   110.47  3.000
 BE4  H381  C38  C31   113.96  3.000
 BE4  C35   C38  C31   102.92  3.000
 BE4  H39   C39  C45   108.23  3.000
 BE4  H39   C39  C40   109.45  3.000
 BE4  C45   C39  C40   102.37  3.000
 BE4  H39   C39  N21   107.97  3.000
 BE4  C45   C39  N21   114.40  3.000
 BE4  C40   C39  N21   114.18  3.000
 BE4  C42   C40  C41   121.20  3.000
 BE4  C42   C40  C39   129.21  3.000
 BE4  C41   C40  C39   109.59  3.000
 BE4  C48   C41  C47   129.95  3.000
 BE4  C48   C41  C40   109.78  3.000
 BE4  C47   C41  C40   120.27  3.000
 BE4  H42   C42  C43   120.50  3.000
 BE4  H42   C42  C40   120.90  3.000
 BE4  C43   C42  C40   118.60  3.000
 BE4  H43   C43  C44   119.62  3.000
 BE4  H43   C43  C42   119.96  3.000
 BE4  C44   C43  C42   120.42  3.000
 BE4  H44   C44  C47   119.73  3.000
 BE4  H44   C44  C43   119.64  3.000
 BE4  C47   C44  C43   120.63  3.000
 BE4  H45   C45  C48   112.12  3.000
 BE4  H45   C45  O46   111.46  3.000
 BE4  C48   C45  O46   111.74  3.000
 BE4  H45   C45  C39   111.32  3.000
 BE4  C48   C45  C39   102.88  3.000
 BE4  O46   C45  C39   106.90  3.000
 BE4  H46   O46  C45   108.46  3.000
 BE4  H47   C47  C44   120.23  3.000
 BE4  H47   C47  C41   120.88  3.000
 BE4  C44   C47  C41   118.88  3.000
 BE4  H482  C48  H481  106.94  3.000
 BE4  H482  C48  C45   109.75  3.000
 BE4  H481  C48  C45   112.87  3.000
 BE4  H482  C48  C41   110.41  3.000
 BE4  H481  C48  C41   114.06  3.000
 BE4  C45   C48  C41   102.81  3.000
 BE4  N28   C26  O27   123.97  3.000
 BE4  N28   C26  C15   115.55  3.000
 BE4  O27   C26  C15   120.44  3.000
 BE4  H132  C13  H131  106.73  3.000
 BE4  H132  C13  O14   110.50  3.000
 BE4  H131  C13  O14   111.29  3.000
 BE4  H132  C13  C07   109.73  3.000
 BE4  H131  C13  C07   109.82  3.000
 BE4  O14   C13  C07   108.76  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
 BE4  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 BE4  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 BE4  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 BE4  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 BE4  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 BE4  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 BE4  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 BE4  CONST_08  C10  C11  C12  C07     0.00   0.0  0
 BE4  CONST_09  C11  C12  C07  C08     0.00   0.0  0
 BE4  CONST_10  C11  C10  C09  C08     0.00   0.0  0
 BE4  CONST_11  C12  C07  C08  C09     0.00   0.0  0
 BE4  CONST_12  C12  C11  C10  C09     0.00   0.0  0
 BE4  CONST_13  C34  C37  C31  C30     0.00   0.0  0
 BE4  CONST_14  C34  C33  C32  C30     0.00   0.0  0
 BE4  CONST_15  C33  C32  C30  C31     0.00   0.0  0
 BE4  CONST_16  C33  C34  C37  C31     0.00   0.0  0
 BE4  CONST_17  C37  C31  C30  C32     0.00   0.0  0
 BE4  CONST_18  C37  C34  C33  C32     0.00   0.0  0
 BE4  CONST_19  C44  C47  C41  C40     0.00   0.0  0
 BE4  CONST_20  C44  C43  C42  C40     0.00   0.0  0
 BE4  CONST_21  C43  C42  C40  C41     0.00   0.0  0
 BE4  CONST_22  C43  C44  C47  C41     0.00   0.0  0
 BE4  CONST_23  C47  C41  C40  C42     0.00   0.0  0
 BE4  CONST_24  C47  C44  C43  C42     0.00   0.0  0
 BE4  CONST_25  F51  C06  C01  C02   180.00   0.0  0
 BE4  CONST_26  F50  C04  C03  C02   180.00   0.0  0
 BE4  CONST_27  C23  C01  C02  C03   180.00   0.0  0
 BE4  CONST_28  F51  C06  C05  C04   180.00   0.0  0
 BE4  CONST_29  C23  C01  C06  C05   180.00   0.0  0
 BE4  CONST_30  F50  C04  C05  C06   180.00   0.0  0
 BE4  CONST_31  F49  C10  C09  C08   180.00   0.0  0
 BE4  CONST_32  C13  C07  C08  C09   180.00   0.0  0
 BE4  CONST_33  F52  C08  C09  C10   180.00   0.0  0
 BE4  CONST_34  C13  C07  C12  C11   180.00   0.0  0
 BE4  CONST_35  F52  C08  C07  C12   180.00   0.0  0
 BE4  CONST_36  F49  C10  C11  C12   180.00   0.0  0
 BE4  CONST_37  H03  C03  C02  C01   180.00   0.0  0
 BE4  CONST_38  H05  C05  C06  C01   180.00   0.0  0
 BE4  CONST_39  H02  C02  C03  C04   180.00   0.0  0
 BE4  CONST_40  H09  C09  C08  C07   180.00   0.0  0
 BE4  CONST_41  H11  C11  C12  C07   180.00   0.0  0
 BE4  CONST_42  H12  C12  C07  C08   180.00   0.0  0
 BE4  CONST_43  H32  C32  C30  C29     0.00   0.0  0
 BE4  CONST_44  H37  C37  C31  C30   180.00   0.0  0
 BE4  CONST_45  H33  C33  C32  C30   180.00   0.0  0
 BE4  CONST_46  H34  C34  C37  C31   180.00   0.0  0
 BE4  CONST_47  H42  C42  C40  C39     0.00   0.0  0
 BE4  CONST_48  H47  C47  C41  C40   180.00   0.0  0
 BE4  CONST_49  H43  C43  C42  C40   180.00   0.0  0
 BE4  CONST_50  H44  C44  C47  C41   180.00   0.0  0
 BE4  CONST_51  C29  N28  C26  C15   180.00   0.0  0
 BE4  CONST_52  C39  N21  C19  C18   180.00   0.0  0
 BE4  CONST_53  C39  N21  C19  O20     0.00   0.0  0
 BE4  CONST_54  C29  N28  C26  O27     0.00   0.0  0
 BE4  CONST_55  H28  N28  C26  C15     0.00   0.0  0
 BE4  CONST_56  H21  N21  C19  C18     0.00   0.0  0
 BE4  Var_01    C35  C38  C31  C30   -20.18  30.0  1
 BE4  Var_02    C45  C48  C41  C40   -20.89  30.0  1
 BE4  Var_03    O22  C23  C01  C02    -0.89  30.0  2
 BE4  Var_04    O14  C13  C07  C08  -179.29  30.0  2

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
 BE4  chir_01  C15  O14  C16  C26  positiv
 BE4  chir_02  C16  O25  C15  C17  negativ
 BE4  chir_03  C17  O24  C18  C16  negativ
 BE4  chir_04  C18  O22  C17  C19  positiv
 BE4  chir_05  C29  N28  C30  C35  negativ
 BE4  chir_06  C35  O36  C29  C38  negativ
 BE4  chir_07  C39  N21  C40  C45  negativ
 BE4  chir_08  C45  O46  C39  C48  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
 BE4  plan-1  C01  0.020
 BE4  plan-1  C02  0.020
 BE4  plan-1  C03  0.020
 BE4  plan-1  C04  0.020
 BE4  plan-1  C05  0.020
 BE4  plan-1  C06  0.020
 BE4  plan-1  C23  0.020
 BE4  plan-1  F50  0.020
 BE4  plan-1  F51  0.020
 BE4  plan-1  H02  0.020
 BE4  plan-1  H03  0.020
 BE4  plan-1  H05  0.020
 BE4  plan-2  C07  0.020
 BE4  plan-2  C08  0.020
 BE4  plan-2  C09  0.020
 BE4  plan-2  C10  0.020
 BE4  plan-2  C11  0.020
 BE4  plan-2  C12  0.020
 BE4  plan-2  F49  0.020
 BE4  plan-2  F52  0.020
 BE4  plan-2  H09  0.020
 BE4  plan-2  H11  0.020
 BE4  plan-2  H12  0.020
 BE4  plan-2  C13  0.020
 BE4  plan-3  C29  0.020
 BE4  plan-3  C30  0.020
 BE4  plan-3  C31  0.020
 BE4  plan-3  C32  0.020
 BE4  plan-3  C33  0.020
 BE4  plan-3  C34  0.020
 BE4  plan-3  C37  0.020
 BE4  plan-3  C38  0.020
 BE4  plan-3  H32  0.020
 BE4  plan-3  H33  0.020
 BE4  plan-3  H34  0.020
 BE4  plan-3  H37  0.020
 BE4  plan-4  C39  0.020
 BE4  plan-4  C40  0.020
 BE4  plan-4  C41  0.020
 BE4  plan-4  C42  0.020
 BE4  plan-4  C43  0.020
 BE4  plan-4  C44  0.020
 BE4  plan-4  C47  0.020
 BE4  plan-4  C48  0.020
 BE4  plan-4  H42  0.020
 BE4  plan-4  H43  0.020
 BE4  plan-4  H44  0.020
 BE4  plan-4  H47  0.020
 BE4  plan-5  C18  0.020
 BE4  plan-5  C19  0.020
 BE4  plan-5  O20  0.020
 BE4  plan-5  N21  0.020
 BE4  plan-5  C39  0.020
 BE4  plan-5  H21  0.020
 BE4  plan-6  C15  0.020
 BE4  plan-6  N28  0.020
 BE4  plan-6  C29  0.020
 BE4  plan-6  H28  0.020
 BE4  plan-6  C26  0.020
 BE4  plan-6  O27  0.020

