# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 06:24:19 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis[(2,3-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](OCc3cccc(F)c3F)[C@H](O)[C@@H](O)[C@@H](OCc4cccc(F)c4F)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
 BE5  BE5  '(2R,3R,4R,5R)-2,5-bis[(2,3-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_BE5
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
 BE5  C01   C  CR6   0  -0.169   3.4749   0.9967  -2.2938
 BE5  C02   C  CR16  0  -0.308   2.4661   1.8069  -2.8080
 BE5  C03   C  CR16  0  -0.242   2.6669   2.5378  -3.9708
 BE5  C04   C  CR16  0  -0.417   3.8744   2.4758  -4.6512
 BE5  C05   C  CR6   0   0.408   4.8744   1.6738  -4.1423
 BE5  C06   C  CR6   0   0.401   4.6755   0.9492  -2.9816
 BE5  C07   C  CR6   0  -0.167  -3.3652   0.8915   2.5106
 BE5  C08   C  CR6   0   0.397  -4.2934   0.7542   3.5294
 BE5  C09   C  CR6   0   0.406  -4.2677   1.5663   4.6482
 BE5  C10   C  CR16  0  -0.420  -3.3064   2.5457   4.7854
 BE5  C11   C  CR16  0  -0.234  -2.3692   2.6968   3.7738
 BE5  C12   C  CR16  0  -0.307  -2.3983   1.8831   2.6500
 BE5  O14   O  O2    0  -0.493  -2.4620   0.3241   0.3919
 BE5  C15   C  CH1   0  -0.053  -2.1076  -0.6585  -0.5310
 BE5  C16   C  CH1   0  -0.054  -0.5696  -0.6615  -0.7050
 BE5  C17   C  CH1   0  -0.032   0.1391  -0.4669   0.6385
 BE5  C18   C  CH1   0  -0.043   1.6736  -0.5135   0.4950
 BE5  C19   C  C     0   0.517   2.2792  -0.0117   1.8116
 BE5  O20   O  O     0  -0.484   2.4543   1.1815   1.9982
 BE5  N21   N  NH1   0  -0.628   2.5428  -0.9585   2.7225
 BE5  O22   O  O2    0  -0.492   2.0195   0.3375  -0.5520
 BE5  C23   C  CH2   0  -0.138   3.3212   0.1780  -1.0412
 BE5  O24   O  OH1   0  -0.646  -0.2971  -1.3704   1.6207
 BE5  O25   O  OH1   0  -0.654  -0.1513  -1.8354  -1.3703
 BE5  N28   N  NH1   0  -0.642  -2.4033  -1.0769  -2.9146
 BE5  C29   C  CR15  0  -0.138  -2.8718  -0.8841  -4.2580
 BE5  C30   C  CR56  0   0.111  -1.7875  -0.4953  -5.2333
 BE5  C31   C  CR56  0   0.106  -2.0673  -1.0376  -6.4827
 BE5  C32   C  CR16  0  -0.326  -0.6575   0.2735  -5.0227
 BE5  C33   C  CR16  0  -0.257   0.2033   0.5017  -6.0929
 BE5  C34   C  CR16  0  -0.257  -0.0763  -0.0315  -7.3461
 BE5  C35   C  CR15  0   0.018  -3.4756  -2.1398  -4.9169
 BE5  O36   O  OH1   0  -0.667  -2.6747  -3.2304  -4.5300
 BE5  C37   C  CR16  0  -0.338  -1.2154  -0.8074  -7.5495
 BE5  C38   C  CH2   0  -0.528  -3.3390  -1.8375  -6.4170
 BE5  C39   C  CR15  0  -0.138   2.8804  -0.6538   4.0869
 BE5  C40   C  CR56  0   0.111   1.7096  -0.5048   5.0315
 BE5  C41   C  CR56  0   0.105   2.0698  -0.9749   6.2899
 BE5  C42   C  CR16  0  -0.320   0.4513   0.0217   4.7988
 BE5  C43   C  CR16  0  -0.255  -0.4539   0.0769   5.8547
 BE5  C44   C  CR16  0  -0.258  -0.0971  -0.3881   7.1156
 BE5  C45   C  CR15  0   0.000   3.7203  -1.7510   4.7631
 BE5  O46   O  OH1   0  -0.671   3.1864  -2.9899   4.3557
 BE5  C47   C  CR16  0  -0.337   1.1701  -0.9194   7.3418
 BE5  C48   C  CH2   0  -0.518   3.4810  -1.4939   6.2589
 BE5  F49   F  F     0  -0.307  -5.1927   1.3843   5.5972
 BE5  F50   F  F     0  -0.306   6.0549   1.5817  -4.7637
 BE5  F51   F  F     0  -0.303   5.6721   0.1821  -2.5185
 BE5  F52   F  F     0  -0.304  -5.2410  -0.1896   3.4375
 BE5  H02   H  HCR6  0   0.271   1.5160   1.8732  -2.2982
 BE5  H03   H  HCR6  0   0.277   1.8743   3.1665  -4.3532
 BE5  H04   H  HCR6  0   0.293   4.0399   3.0390  -5.5599
 BE5  H10   H  HCR6  0   0.292  -3.2955   3.1739   5.6659
 BE5  H11   H  HCR6  0   0.273  -1.6068   3.4578   3.8649
 BE5  H12   H  HCR6  0   0.273  -1.6589   2.0258   1.8758
 BE5  H131  H  HCH2  0   0.242  -4.4421   0.0026   0.8826
 BE5  H132  H  HCH2  0   0.240  -3.2841  -1.0655   1.6723
 BE5  H15   H  HCH1  0   0.255  -2.4092  -1.6566  -0.1763
 BE5  H16   H  HCH1  0   0.276  -0.2826   0.1661  -1.3572
 BE5  H17   H  HCH1  0   0.276  -0.1219   0.5269   1.0061
 BE5  H18   H  HCH1  0   0.248   1.9990  -1.5455   0.2893
 BE5  H21   H  HNH1  0   0.393   2.3323  -1.9216   2.5113
 BE5  H231  H  HCH2  0   0.241   4.0670   0.4926  -0.2994
 BE5  H232  H  HCH2  0   0.240   3.5227  -0.8784  -1.2644
 BE5  H24   H  HOH1  0   0.444  -0.0258  -2.2655   1.3913
 BE5  H25   H  HOH1  0   0.453  -0.4565  -2.6146  -0.8910
 BE5  H28   H  HNH1  0   0.400  -1.6161  -1.6970  -2.7815
 BE5  H29   H  HCR5  0   0.287  -3.6398  -0.1063  -4.2370
 BE5  H32   H  HCR6  0   0.237  -0.4357   0.6807  -4.0427
 BE5  H33   H  HCR6  0   0.252   1.0988   1.0922  -5.9461
 BE5  H34   H  HCR6  0   0.254   0.6032   0.1500  -8.1691
 BE5  H35   H  HCR5  0   0.230  -4.5202  -2.2849  -4.6196
 BE5  H36   H  HOH1  0   0.456  -3.0103  -4.0222  -4.9610
 BE5  H37   H  HCR6  0   0.249  -1.4199  -1.2311  -8.5254
 BE5  H381  H  HCH2  0   0.262  -3.3274  -2.7401  -7.0317
 BE5  H382  H  HCH2  0   0.257  -4.1893  -1.2365  -6.7550
 BE5  H39   H  HCR5  0   0.285   3.4648   0.2710   4.0948
 BE5  H42   H  HCR6  0   0.246   0.1571   0.3741   3.8186
 BE5  H43   H  HCR6  0   0.249  -1.4437   0.4834   5.6886
 BE5  H44   H  HCR6  0   0.252  -0.8129  -0.3420   7.9263
 BE5  H45   H  HCR5  0   0.240   4.7779  -1.6668   4.4937
 BE5  H46   H  HOH1  0   0.462   3.7853  -3.6890   4.6339
 BE5  H47   H  HCR6  0   0.248   1.4410  -1.2894   8.3233
 BE5  H481  H  HCH2  0   0.262   3.6405  -2.3856   6.8678
 BE5  H482  H  HCH2  0   0.256   4.1771  -0.7299   6.6197
 BE5  C26   C  C     0   0.522  -2.8465  -0.3829  -1.8537
 BE5  O27   O  O     0  -0.478  -3.7675   0.4146  -1.8944
 BE5  C13   C  CH2   0  -0.141  -3.4405  -0.0357   1.3273

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
 BE5  C01  C02   aromatic  1.392  0.020  1.392
 BE5  C01  C06   aromatic  1.384  0.020  1.384
 BE5  C01  C23   single    1.504  0.020  1.504
 BE5  C02  C03   aromatic  1.388  0.020  1.388
 BE5  C02  H02   single    0.930  0.020  1.080
 BE5  C03  C04   aromatic  1.387  0.020  1.387
 BE5  C03  H03   single    0.930  0.020  1.080
 BE5  C04  C05   aromatic  1.379  0.020  1.379
 BE5  C04  H04   single    0.930  0.020  1.080
 BE5  C05  C06   aromatic  1.383  0.020  1.383
 BE5  C05  F50   single    1.337  0.020  1.337
 BE5  C06  F51   single    1.340  0.020  1.340
 BE5  C07  C08   aromatic  1.385  0.020  1.385
 BE5  C07  C12   aromatic  1.392  0.020  1.392
 BE5  C07  C13   single    1.505  0.020  1.505
 BE5  C08  C09   aromatic  1.383  0.020  1.383
 BE5  C08  F52   single    1.341  0.020  1.341
 BE5  C09  C10   aromatic  1.379  0.020  1.379
 BE5  C09  F49   single    1.338  0.020  1.338
 BE5  C10  C11   aromatic  1.387  0.020  1.387
 BE5  C10  H10   single    0.930  0.020  1.080
 BE5  C11  C12   aromatic  1.388  0.020  1.388
 BE5  C11  H11   single    0.930  0.020  1.080
 BE5  C12  H12   single    0.930  0.020  1.080
 BE5  C13  O14   single    1.401  0.020  1.401
 BE5  C13  H131  single    0.970  0.020  1.090
 BE5  C13  H132  single    0.970  0.020  1.090
 BE5  O14  C15   single    1.394  0.020  1.394
 BE5  C15  C16   single    1.548  0.020  1.548
 BE5  C15  C26   single    1.540  0.020  1.540
 BE5  C15  H15   single    0.970  0.020  1.090
 BE5  C16  C17   single    1.531  0.020  1.531
 BE5  C16  O25   single    1.413  0.020  1.413
 BE5  C16  H16   single    0.970  0.020  1.090
 BE5  C17  C18   single    1.542  0.020  1.542
 BE5  C17  O24   single    1.404  0.020  1.404
 BE5  C17  H17   single    0.970  0.020  1.090
 BE5  C18  C19   single    1.534  0.020  1.534
 BE5  C18  O22   single    1.393  0.020  1.393
 BE5  C18  H18   single    0.970  0.020  1.090
 BE5  C19  O20   double    1.220  0.020  1.220
 BE5  C19  N21   single    1.340  0.020  1.340
 BE5  N21  C39   single    1.438  0.020  1.438
 BE5  N21  H21   single    0.860  0.020  1.020
 BE5  O22  C23   single    1.400  0.020  1.400
 BE5  C23  H231  single    0.970  0.020  1.090
 BE5  C23  H232  single    0.970  0.020  1.090
 BE5  O24  H24   single    0.850  0.020  0.980
 BE5  O25  H25   single    0.850  0.020  0.980
 BE5  C26  O27   double    1.219  0.020  1.219
 BE5  C26  N28   single    1.343  0.020  1.343
 BE5  N28  C29   single    1.436  0.020  1.436
 BE5  N28  H28   single    0.860  0.020  1.020
 BE5  C29  C30   single    1.509  0.020  1.509
 BE5  C29  C35   single    1.541  0.020  1.541
 BE5  C29  H29   single    0.970  0.020  1.090
 BE5  C30  C31   aromatic  1.390  0.020  1.390
 BE5  C30  C32   aromatic  1.383  0.020  1.383
 BE5  C31  C37   aromatic  1.384  0.020  1.384
 BE5  C31  C38   single    1.504  0.020  1.504
 BE5  C32  C33   aromatic  1.392  0.020  1.392
 BE5  C32  H32   single    0.930  0.020  1.080
 BE5  C33  C34   aromatic  1.390  0.020  1.390
 BE5  C33  H33   single    0.930  0.020  1.080
 BE5  C34  C37   aromatic  1.393  0.020  1.393
 BE5  C34  H34   single    0.930  0.020  1.080
 BE5  C35  O36   single    1.407  0.020  1.407
 BE5  C35  C38   single    1.536  0.020  1.536
 BE5  C35  H35   single    0.970  0.020  1.090
 BE5  O36  H36   single    0.850  0.020  0.980
 BE5  C37  H37   single    0.930  0.020  1.080
 BE5  C38  H381  single    0.970  0.020  1.090
 BE5  C38  H382  single    0.970  0.020  1.090
 BE5  C39  C40   single    1.512  0.020  1.512
 BE5  C39  C45   single    1.538  0.020  1.538
 BE5  C39  H39   single    0.970  0.020  1.090
 BE5  C40  C41   aromatic  1.391  0.020  1.391
 BE5  C40  C42   aromatic  1.384  0.020  1.384
 BE5  C41  C47   aromatic  1.385  0.020  1.385
 BE5  C41  C48   single    1.504  0.020  1.504
 BE5  C42  C43   aromatic  1.392  0.020  1.392
 BE5  C42  H42   single    0.930  0.020  1.080
 BE5  C43  C44   aromatic  1.391  0.020  1.391
 BE5  C43  H43   single    0.930  0.020  1.080
 BE5  C44  C47   aromatic  1.393  0.020  1.393
 BE5  C44  H44   single    0.930  0.020  1.080
 BE5  C45  O46   single    1.409  0.020  1.409
 BE5  C45  C48   single    1.536  0.020  1.536
 BE5  C45  H45   single    0.970  0.020  1.090
 BE5  O46  H46   single    0.850  0.020  0.980
 BE5  C47  H47   single    0.930  0.020  1.080
 BE5  C48  H481  single    0.970  0.020  1.090
 BE5  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
 BE5  C23   C01  C06   118.93  3.000
 BE5  C23   C01  C02   123.38  3.000
 BE5  C06   C01  C02   117.69  3.000
 BE5  H02   C02  C03   119.36  3.000
 BE5  H02   C02  C01   119.91  3.000
 BE5  C03   C02  C01   120.73  3.000
 BE5  H03   C03  C04   119.37  3.000
 BE5  H03   C03  C02   119.75  3.000
 BE5  C04   C03  C02   120.88  3.000
 BE5  H04   C04  C05   120.11  3.000
 BE5  H04   C04  C03   121.45  3.000
 BE5  C05   C04  C03   118.43  3.000
 BE5  F50   C05  C06   118.75  3.000
 BE5  F50   C05  C04   120.58  3.000
 BE5  C06   C05  C04   120.67  3.000
 BE5  F51   C06  C05   118.89  3.000
 BE5  F51   C06  C01   119.52  3.000
 BE5  C05   C06  C01   121.59  3.000
 BE5  C13   C07  C12   123.53  3.000
 BE5  C13   C07  C08   118.93  3.000
 BE5  C12   C07  C08   117.54  3.000
 BE5  F52   C08  C09   118.82  3.000
 BE5  F52   C08  C07   119.54  3.000
 BE5  C09   C08  C07   121.64  3.000
 BE5  F49   C09  C10   120.53  3.000
 BE5  F49   C09  C08   118.77  3.000
 BE5  C10   C09  C08   120.70  3.000
 BE5  H10   C10  C11   121.57  3.000
 BE5  H10   C10  C09   120.03  3.000
 BE5  C11   C10  C09   118.40  3.000
 BE5  H11   C11  C12   119.72  3.000
 BE5  H11   C11  C10   119.45  3.000
 BE5  C12   C11  C10   120.83  3.000
 BE5  H12   C12  C11   119.25  3.000
 BE5  H12   C12  C07   119.86  3.000
 BE5  C11   C12  C07   120.89  3.000
 BE5  C15   O14  C13   116.02  3.000
 BE5  H15   C15  C26   107.90  3.000
 BE5  H15   C15  C16   107.86  3.000
 BE5  C26   C15  C16   112.37  3.000
 BE5  H15   C15  O14   110.85  3.000
 BE5  C26   C15  O14   108.69  3.000
 BE5  C16   C15  O14   109.18  3.000
 BE5  H16   C16  O25   105.71  3.000
 BE5  H16   C16  C17   107.82  3.000
 BE5  O25   C16  C17   112.44  3.000
 BE5  H16   C16  C15   109.08  3.000
 BE5  O25   C16  C15   110.41  3.000
 BE5  C17   C16  C15   111.16  3.000
 BE5  H17   C17  O24   106.03  3.000
 BE5  H17   C17  C18   107.27  3.000
 BE5  O24   C17  C18   110.79  3.000
 BE5  H17   C17  C16   107.49  3.000
 BE5  O24   C17  C16   112.84  3.000
 BE5  C18   C17  C16   112.03  3.000
 BE5  H18   C18  O22   111.02  3.000
 BE5  H18   C18  C19   110.50  3.000
 BE5  O22   C18  C19   110.33  3.000
 BE5  H18   C18  C17   109.86  3.000
 BE5  O22   C18  C17   107.38  3.000
 BE5  C19   C18  C17   107.65  3.000
 BE5  N21   C19  O20   123.97  3.000
 BE5  N21   C19  C18   115.47  3.000
 BE5  O20   C19  C18   120.52  3.000
 BE5  H21   N21  C39   116.75  3.000
 BE5  H21   N21  C19   119.44  3.000
 BE5  C39   N21  C19   122.78  3.000
 BE5  C23   O22  C18   115.09  3.000
 BE5  H232  C23  H231  106.75  3.000
 BE5  H232  C23  O22   110.56  3.000
 BE5  H231  C23  O22   111.28  3.000
 BE5  H232  C23  C01   109.60  3.000
 BE5  H231  C23  C01   109.71  3.000
 BE5  O22   C23  C01   108.91  3.000
 BE5  H24   O24  C17   110.11  3.000
 BE5  H25   O25  C16   110.10  3.000
 BE5  H28   N28  C29   117.37  3.000
 BE5  H28   N28  C26   118.03  3.000
 BE5  C29   N28  C26   124.20  3.000
 BE5  H29   C29  C35   108.21  3.000
 BE5  H29   C29  C30   109.50  3.000
 BE5  C35   C29  C30   102.42  3.000
 BE5  H29   C29  N28   107.87  3.000
 BE5  C35   C29  N28   114.74  3.000
 BE5  C30   C29  N28   113.88  3.000
 BE5  C32   C30  C31   121.21  3.000
 BE5  C32   C30  C29   129.18  3.000
 BE5  C31   C30  C29   109.61  3.000
 BE5  C38   C31  C37   129.98  3.000
 BE5  C38   C31  C30   109.77  3.000
 BE5  C37   C31  C30   120.25  3.000
 BE5  H32   C32  C33   120.45  3.000
 BE5  H32   C32  C30   120.91  3.000
 BE5  C33   C32  C30   118.63  3.000
 BE5  H33   C33  C34   119.85  3.000
 BE5  H33   C33  C32   119.77  3.000
 BE5  C34   C33  C32   120.38  3.000
 BE5  H34   C34  C37   119.71  3.000
 BE5  H34   C34  C33   119.65  3.000
 BE5  C37   C34  C33   120.64  3.000
 BE5  H35   C35  C38   112.07  3.000
 BE5  H35   C35  O36   111.43  3.000
 BE5  C38   C35  O36   111.74  3.000
 BE5  H35   C35  C29   111.43  3.000
 BE5  C38   C35  C29   102.84  3.000
 BE5  O36   C35  C29   106.91  3.000
 BE5  H36   O36  C35   108.43  3.000
 BE5  H37   C37  C34   120.24  3.000
 BE5  H37   C37  C31   120.86  3.000
 BE5  C34   C37  C31   118.90  3.000
 BE5  H382  C38  H381  106.75  3.000
 BE5  H382  C38  C35   109.90  3.000
 BE5  H381  C38  C35   112.82  3.000
 BE5  H382  C38  C31   110.57  3.000
 BE5  H381  C38  C31   113.96  3.000
 BE5  C35   C38  C31   102.86  3.000
 BE5  H39   C39  C45   107.95  3.000
 BE5  H39   C39  C40   109.02  3.000
 BE5  C45   C39  C40   102.62  3.000
 BE5  H39   C39  N21   108.14  3.000
 BE5  C45   C39  N21   113.21  3.000
 BE5  C40   C39  N21   115.58  3.000
 BE5  C42   C40  C41   121.08  3.000
 BE5  C42   C40  C39   129.55  3.000
 BE5  C41   C40  C39   109.36  3.000
 BE5  C48   C41  C47   129.71  3.000
 BE5  C48   C41  C40   109.94  3.000
 BE5  C47   C41  C40   120.35  3.000
 BE5  H42   C42  C43   119.82  3.000
 BE5  H42   C42  C40   121.56  3.000
 BE5  C43   C42  C40   118.62  3.000
 BE5  H43   C43  C44   119.94  3.000
 BE5  H43   C43  C42   119.54  3.000
 BE5  C44   C43  C42   120.51  3.000
 BE5  H44   C44  C47   119.76  3.000
 BE5  H44   C44  C43   119.68  3.000
 BE5  C47   C44  C43   120.56  3.000
 BE5  H45   C45  C48   112.16  3.000
 BE5  H45   C45  O46   111.25  3.000
 BE5  C48   C45  O46   111.69  3.000
 BE5  H45   C45  C39   111.38  3.000
 BE5  C48   C45  C39   102.92  3.000
 BE5  O46   C45  C39   107.04  3.000
 BE5  H46   O46  C45   108.63  3.000
 BE5  H47   C47  C44   120.33  3.000
 BE5  H47   C47  C41   120.79  3.000
 BE5  C44   C47  C41   118.88  3.000
 BE5  H482  C48  H481  107.06  3.000
 BE5  H482  C48  C45   109.79  3.000
 BE5  H481  C48  C45   112.56  3.000
 BE5  H482  C48  C41   110.42  3.000
 BE5  H481  C48  C41   114.05  3.000
 BE5  C45   C48  C41   102.94  3.000
 BE5  N28   C26  O27   124.13  3.000
 BE5  N28   C26  C15   115.32  3.000
 BE5  O27   C26  C15   120.55  3.000
 BE5  H132  C13  H131  106.89  3.000
 BE5  H132  C13  O14   110.58  3.000
 BE5  H131  C13  O14   110.99  3.000
 BE5  H132  C13  C07   108.89  3.000
 BE5  H131  C13  C07   110.06  3.000
 BE5  O14   C13  C07   109.38  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
 BE5  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 BE5  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 BE5  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 BE5  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 BE5  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 BE5  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 BE5  CONST_07  C10  C09  C08  C07    0.00   0.0  0
 BE5  CONST_08  C10  C11  C12  C07    0.00   0.0  0
 BE5  CONST_09  C11  C12  C07  C08    0.00   0.0  0
 BE5  CONST_10  C11  C10  C09  C08    0.00   0.0  0
 BE5  CONST_11  C12  C07  C08  C09    0.00   0.0  0
 BE5  CONST_12  C12  C11  C10  C09    0.00   0.0  0
 BE5  CONST_13  C34  C37  C31  C30    0.00   0.0  0
 BE5  CONST_14  C34  C33  C32  C30    0.00   0.0  0
 BE5  CONST_15  C33  C32  C30  C31    0.00   0.0  0
 BE5  CONST_16  C33  C34  C37  C31    0.00   0.0  0
 BE5  CONST_17  C37  C31  C30  C32    0.00   0.0  0
 BE5  CONST_18  C37  C34  C33  C32    0.00   0.0  0
 BE5  CONST_19  C44  C47  C41  C40    0.00   0.0  0
 BE5  CONST_20  C44  C43  C42  C40    0.00   0.0  0
 BE5  CONST_21  C43  C42  C40  C41    0.00   0.0  0
 BE5  CONST_22  C43  C44  C47  C41    0.00   0.0  0
 BE5  CONST_23  C47  C41  C40  C42    0.00   0.0  0
 BE5  CONST_24  C47  C44  C43  C42    0.00   0.0  0
 BE5  CONST_25  F50  C05  C06  C01  180.00   0.0  0
 BE5  CONST_26  F51  C06  C01  C02  180.00   0.0  0
 BE5  CONST_27  C23  C01  C02  C03  180.00   0.0  0
 BE5  CONST_28  F50  C05  C04  C03  180.00   0.0  0
 BE5  CONST_29  F51  C06  C05  C04  180.00   0.0  0
 BE5  CONST_30  C23  C01  C06  C05  180.00   0.0  0
 BE5  CONST_31  F49  C09  C08  C07  180.00   0.0  0
 BE5  CONST_32  C13  C07  C08  C09  180.00   0.0  0
 BE5  CONST_33  F52  C08  C09  C10  180.00   0.0  0
 BE5  CONST_34  F49  C09  C10  C11  180.00   0.0  0
 BE5  CONST_35  C13  C07  C12  C11  180.00   0.0  0
 BE5  CONST_36  F52  C08  C07  C12  180.00   0.0  0
 BE5  CONST_37  H03  C03  C02  C01  180.00   0.0  0
 BE5  CONST_38  H04  C04  C03  C02  180.00   0.0  0
 BE5  CONST_39  H02  C02  C03  C04  180.00   0.0  0
 BE5  CONST_40  H11  C11  C12  C07  180.00   0.0  0
 BE5  CONST_41  H12  C12  C07  C08  180.00   0.0  0
 BE5  CONST_42  H10  C10  C09  C08  180.00   0.0  0
 BE5  CONST_43  H32  C32  C30  C29    0.00   0.0  0
 BE5  CONST_44  H37  C37  C31  C30  180.00   0.0  0
 BE5  CONST_45  H33  C33  C32  C30  180.00   0.0  0
 BE5  CONST_46  H34  C34  C37  C31  180.00   0.0  0
 BE5  CONST_47  H42  C42  C40  C39    0.00   0.0  0
 BE5  CONST_48  H47  C47  C41  C40  180.00   0.0  0
 BE5  CONST_49  H43  C43  C42  C40  180.00   0.0  0
 BE5  CONST_50  H44  C44  C47  C41  180.00   0.0  0
 BE5  CONST_51  C29  N28  C26  C15  180.00   0.0  0
 BE5  CONST_52  C39  N21  C19  C18  180.00   0.0  0
 BE5  CONST_53  C39  N21  C19  O20    0.00   0.0  0
 BE5  CONST_54  C29  N28  C26  O27    0.00   0.0  0
 BE5  CONST_55  H28  N28  C26  C15    0.00   0.0  0
 BE5  CONST_56  H21  N21  C19  C18    0.00   0.0  0
 BE5  Var_01    C35  C38  C31  C30  -20.73  30.0  1
 BE5  Var_02    C45  C48  C41  C40  -20.11  30.0  1
 BE5  Var_03    O22  C23  C01  C02    2.33  30.0  2
 BE5  Var_04    O14  C13  C07  C08  176.79  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
 BE5  chir_01  C15  O14  C16  C26  positiv
 BE5  chir_02  C16  O25  C15  C17  negativ
 BE5  chir_03  C17  O24  C18  C16  negativ
 BE5  chir_04  C18  O22  C17  C19  positiv
 BE5  chir_05  C29  N28  C30  C35  negativ
 BE5  chir_06  C35  O36  C29  C38  negativ
 BE5  chir_07  C39  N21  C40  C45  negativ
 BE5  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
 BE5  plan-1  C01  0.020
 BE5  plan-1  C02  0.020
 BE5  plan-1  C03  0.020
 BE5  plan-1  C04  0.020
 BE5  plan-1  C05  0.020
 BE5  plan-1  C06  0.020
 BE5  plan-1  C23  0.020
 BE5  plan-1  F50  0.020
 BE5  plan-1  F51  0.020
 BE5  plan-1  H02  0.020
 BE5  plan-1  H03  0.020
 BE5  plan-1  H04  0.020
 BE5  plan-2  C07  0.020
 BE5  plan-2  C08  0.020
 BE5  plan-2  C09  0.020
 BE5  plan-2  C10  0.020
 BE5  plan-2  C11  0.020
 BE5  plan-2  C12  0.020
 BE5  plan-2  F49  0.020
 BE5  plan-2  F52  0.020
 BE5  plan-2  H10  0.020
 BE5  plan-2  H11  0.020
 BE5  plan-2  H12  0.020
 BE5  plan-2  C13  0.020
 BE5  plan-3  C29  0.020
 BE5  plan-3  C30  0.020
 BE5  plan-3  C31  0.020
 BE5  plan-3  C32  0.020
 BE5  plan-3  C33  0.020
 BE5  plan-3  C34  0.020
 BE5  plan-3  C37  0.020
 BE5  plan-3  C38  0.020
 BE5  plan-3  H32  0.020
 BE5  plan-3  H33  0.020
 BE5  plan-3  H34  0.020
 BE5  plan-3  H37  0.020
 BE5  plan-4  C39  0.020
 BE5  plan-4  C40  0.020
 BE5  plan-4  C41  0.020
 BE5  plan-4  C42  0.020
 BE5  plan-4  C43  0.020
 BE5  plan-4  C44  0.020
 BE5  plan-4  C47  0.020
 BE5  plan-4  C48  0.020
 BE5  plan-4  H42  0.020
 BE5  plan-4  H43  0.020
 BE5  plan-4  H44  0.020
 BE5  plan-4  H47  0.020
 BE5  plan-5  C18  0.020
 BE5  plan-5  C19  0.020
 BE5  plan-5  O20  0.020
 BE5  plan-5  N21  0.020
 BE5  plan-5  C39  0.020
 BE5  plan-5  H21  0.020
 BE5  plan-6  C15  0.020
 BE5  plan-6  N28  0.020
 BE5  plan-6  C29  0.020
 BE5  plan-6  H28  0.020
 BE5  plan-6  C26  0.020
 BE5  plan-6  O27  0.020

