# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 02:24:21 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis[(3-fluorobenzyl)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)c3)[C@H](O)[C@@H](O)[C@@H](OCc4cccc(F)c4)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
 BE3  BE3  '(2R,3R,4R,5R)-2,5-bis[(3-fluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)'  ligand  88  50  .  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_BE3
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
 BE3  C01   C  CR6   0   0.099  -4.1739   1.6544   0.9036
 BE3  C02   C  CR16  0  -0.319  -5.2387   2.5372   1.0390
 BE3  C03   C  CR16  0  -0.227  -5.7625   2.8212   2.2944
 BE3  C04   C  CR16  0  -0.417  -5.2253   2.2373   3.4320
 BE3  C05   C  CR6   0   0.543  -4.1623   1.3673   3.2727
 BE3  C06   C  CR16  0  -0.468  -3.6260   1.0624   2.0396
 BE3  C07   C  CR6   0   0.099   4.1780   1.6710  -0.9216
 BE3  C08   C  CR16  0  -0.467   3.6311   1.0729  -2.0551
 BE3  C09   C  CR6   0   0.543   4.1577   1.3839  -3.2907
 BE3  C10   C  CR16  0  -0.417   5.2102   2.2659  -3.4548
 BE3  C11   C  CR16  0  -0.227   5.7463   2.8558  -2.3199
 BE3  C12   C  CR16  0  -0.319   5.2319   2.5658  -1.0619
 BE3  O14   O  O2    0  -0.488   2.2388   1.3313   0.4223
 BE3  C15   C  CH1   0  -0.075   1.6153   0.2916   1.1129
 BE3  C16   C  CH1   0  -0.022   0.1208   0.3246   0.7583
 BE3  C17   C  CH1   0  -0.022  -0.1052   0.3171  -0.7585
 BE3  C18   C  CH1   0  -0.072  -1.5995   0.2762  -1.1127
 BE3  C19   C  C     0   0.534  -1.7397   0.4555  -2.6276
 BE3  O20   O  O     0  -0.486  -1.6120   1.5569  -3.1372
 BE3  N21   N  NH1   0  -0.633  -1.9941  -0.6689  -3.3123
 BE3  O22   O  O2    0  -0.488  -2.2262   1.3200  -0.4315
 BE3  C23   C  CH2   0  -0.216  -3.6367   1.3046  -0.4572
 BE3  O24   O  OH1   0  -0.655   0.5753  -0.7214  -1.4204
 BE3  O25   O  OH1   0  -0.655  -0.5569  -0.7102   1.4293
 BE3  N28   N  NH1   0  -0.633   2.0066  -0.6353   3.3196
 BE3  C29   C  CR15  0  -0.136   2.0421  -0.6892   4.7550
 BE3  C30   C  CR56  0   0.109   0.8032  -1.2438   5.4175
 BE3  C31   C  CR56  0   0.106   1.1646  -1.9260   6.5743
 BE3  C32   C  CR16  0  -0.334  -0.5221  -1.1227   5.0408
 BE3  C33   C  CR16  0  -0.260  -1.4986  -1.6980   5.8498
 BE3  C34   C  CR16  0  -0.256  -1.1434  -2.3773   7.0097
 BE3  C35   C  CR15  0   0.009   3.1556  -1.5903   5.3166
 BE3  O36   O  OH1   0  -0.671   3.1959  -2.7446   4.5099
 BE3  C37   C  CR16  0  -0.338   0.1940  -2.4978   7.3796
 BE3  C38   C  CH2   0  -0.523   2.6597  -1.9042   6.7361
 BE3  C39   C  CR15  0  -0.136  -2.0341  -0.7309  -4.7473
 BE3  C40   C  CR56  0   0.109  -0.7919  -1.2751  -5.4126
 BE3  C41   C  CR56  0   0.106  -1.1511  -1.9658  -6.5651
 BE3  C42   C  CR16  0  -0.333   0.5336  -1.1381  -5.0424
 BE3  C43   C  CR16  0  -0.260   1.5127  -1.7061  -5.8535
 BE3  C44   C  CR16  0  -0.256   1.1597  -2.3937  -7.0092
 BE3  C45   C  CR15  0   0.009  -3.1399  -1.6468  -5.2996
 BE3  O46   O  OH1   0  -0.671  -3.1635  -2.7982  -4.4881
 BE3  C47   C  CR16  0  -0.338  -0.1779  -2.5302  -7.3725
 BE3  C48   C  CH2   0  -0.523  -2.6471  -1.9608  -6.7202
 BE3  F49   F  F     0  -0.316   3.6249   0.8029  -4.3805
 BE3  F50   F  F     0  -0.316  -3.6282   0.7919   4.3650
 BE3  H02   H  HCR6  0   0.258  -5.6620   3.0091   0.1611
 BE3  H03   H  HCR6  0   0.269  -6.5915   3.5096   2.3892
 BE3  H04   H  HCR6  0   0.280  -5.6200   2.4524   4.4160
 BE3  H06   H  HCR6  0   0.286  -2.7973   0.3690   1.9672
 BE3  H08   H  HCR6  0   0.286   2.8103   0.3705  -1.9781
 BE3  H10   H  HCR6  0   0.280   5.5977   2.4854  -4.4407
 BE3  H11   H  HCR6  0   0.269   6.5671   3.5534  -2.4186
 BE3  H12   H  HCR6  0   0.258   5.6540   3.0422  -0.1859
 BE3  H131  H  HCH2  0   0.243   4.0337   2.0144   1.1904
 BE3  H132  H  HCH2  0   0.238   4.0225   0.3194   0.7149
 BE3  H15   H  HCH1  0   0.245   2.0399  -0.6797   0.8146
 BE3  H16   H  HCH1  0   0.270  -0.2969   1.2561   1.1466
 BE3  H17   H  HCH1  0   0.270   0.3090   1.2465  -1.1557
 BE3  H18   H  HCH1  0   0.242  -2.0217  -0.6938  -0.8060
 BE3  H21   H  HNH1  0   0.398  -2.0855  -1.5370  -2.8078
 BE3  H231  H  HCH2  0   0.243  -4.0154   2.0090  -1.2053
 BE3  H232  H  HCH2  0   0.238  -4.0098   0.3116  -0.7393
 BE3  H24   H  HOH1  0   0.449   0.2071  -1.5765  -1.1714
 BE3  H25   H  HOH1  0   0.449  -0.1766  -1.5657   1.2005
 BE3  H28   H  HNH1  0   0.400   2.0997  -1.5061   2.8198
 BE3  H29   H  HCR5  0   0.286   2.2153   0.3272   5.1192
 BE3  H32   H  HCR6  0   0.253  -0.7988  -0.6155   4.1250
 BE3  H33   H  HCR6  0   0.249  -2.5412  -1.6190   5.5706
 BE3  H34   H  HCR6  0   0.253  -1.9129  -2.8230   7.6272
 BE3  H35   H  HCR5  0   0.235   4.1215  -1.0740   5.3215
 BE3  H36   H  HOH1  0   0.460   3.9070  -3.3117   4.8224
 BE3  H37   H  HCR6  0   0.248   0.4650  -3.0375   8.2790
 BE3  H381  H  HCH2  0   0.262   3.0787  -2.8323   7.1302
 BE3  H382  H  HCH2  0   0.257   2.9597  -1.1033   7.4196
 BE3  H39   H  HCR5  0   0.286  -2.2201   0.2814  -5.1167
 BE3  H42   H  HCR6  0   0.252   0.8089  -0.6238  -4.1302
 BE3  H43   H  HCR6  0   0.249   2.5555  -1.6149  -5.5791
 BE3  H44   H  HCR6  0   0.253   1.9312  -2.8333  -7.6284
 BE3  H45   H  HCR5  0   0.235  -4.1115  -1.1415  -5.3020
 BE3  H46   H  HOH1  0   0.460  -3.8767  -3.3694  -4.7881
 BE3  H47   H  HCR6  0   0.248  -0.4470  -3.0762  -8.2687
 BE3  H481  H  HCH2  0   0.262  -3.0580  -2.8948  -7.1089
 BE3  H482  H  HCH2  0   0.257  -2.9586  -1.1656  -7.4051
 BE3  C26   C  C     0   0.533   1.7558   0.4843   2.6259
 BE3  O27   O  O     0  -0.486   1.6292   1.5904   3.1255
 BE3  C13   C  CH2   0  -0.216   3.6496   1.3146   0.4407

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
 BE3  C01  C02   aromatic  1.390  0.020  1.390
 BE3  C01  C06   aromatic  1.393  0.020  1.393
 BE3  C01  C23   single    1.504  0.020  1.504
 BE3  C02  C03   aromatic  1.390  0.020  1.390
 BE3  C02  H02   single    0.930  0.020  1.080
 BE3  C03  C04   aromatic  1.387  0.020  1.387
 BE3  C03  H03   single    0.930  0.020  1.080
 BE3  C04  C05   aromatic  1.383  0.020  1.383
 BE3  C04  H04   single    0.930  0.020  1.080
 BE3  C05  C06   aromatic  1.379  0.020  1.379
 BE3  C05  F50   single    1.345  0.020  1.345
 BE3  C06  H06   single    0.930  0.020  1.080
 BE3  C07  C08   aromatic  1.393  0.020  1.393
 BE3  C07  C12   aromatic  1.390  0.020  1.390
 BE3  C07  C13   single    1.504  0.020  1.504
 BE3  C08  C09   aromatic  1.379  0.020  1.379
 BE3  C08  H08   single    0.930  0.020  1.080
 BE3  C09  C10   aromatic  1.383  0.020  1.383
 BE3  C09  F49   single    1.345  0.020  1.345
 BE3  C10  C11   aromatic  1.387  0.020  1.387
 BE3  C10  H10   single    0.930  0.020  1.080
 BE3  C11  C12   aromatic  1.390  0.020  1.390
 BE3  C11  H11   single    0.930  0.020  1.080
 BE3  C12  H12   single    0.930  0.020  1.080
 BE3  C13  O14   single    1.411  0.020  1.411
 BE3  C13  H131  single    0.970  0.020  1.090
 BE3  C13  H132  single    0.970  0.020  1.090
 BE3  O14  C15   single    1.395  0.020  1.395
 BE3  C15  C16   single    1.536  0.020  1.536
 BE3  C15  C26   single    1.532  0.020  1.532
 BE3  C15  H15   single    0.970  0.020  1.090
 BE3  C16  C17   single    1.533  0.020  1.533
 BE3  C16  O25   single    1.407  0.020  1.407
 BE3  C16  H16   single    0.970  0.020  1.090
 BE3  C17  C18   single    1.536  0.020  1.536
 BE3  C17  O24   single    1.407  0.020  1.407
 BE3  C17  H17   single    0.970  0.020  1.090
 BE3  C18  C19   single    1.532  0.020  1.532
 BE3  C18  O22   single    1.395  0.020  1.395
 BE3  C18  H18   single    0.970  0.020  1.090
 BE3  C19  O20   double    1.220  0.020  1.220
 BE3  C19  N21   single    1.341  0.020  1.341
 BE3  N21  C39   single    1.437  0.020  1.437
 BE3  N21  H21   single    0.860  0.020  1.020
 BE3  O22  C23   single    1.411  0.020  1.411
 BE3  C23  H231  single    0.970  0.020  1.090
 BE3  C23  H232  single    0.970  0.020  1.090
 BE3  O24  H24   single    0.850  0.020  0.980
 BE3  O25  H25   single    0.850  0.020  0.980
 BE3  C26  O27   double    1.220  0.020  1.220
 BE3  C26  N28   single    1.341  0.020  1.341
 BE3  N28  C29   single    1.437  0.020  1.437
 BE3  N28  H28   single    0.860  0.020  1.020
 BE3  C29  C30   single    1.511  0.020  1.511
 BE3  C29  C35   single    1.539  0.020  1.539
 BE3  C29  H29   single    0.970  0.020  1.090
 BE3  C30  C31   aromatic  1.391  0.020  1.391
 BE3  C30  C32   aromatic  1.383  0.020  1.383
 BE3  C31  C37   aromatic  1.385  0.020  1.385
 BE3  C31  C38   single    1.504  0.020  1.504
 BE3  C32  C33   aromatic  1.393  0.020  1.393
 BE3  C32  H32   single    0.930  0.020  1.080
 BE3  C33  C34   aromatic  1.390  0.020  1.390
 BE3  C33  H33   single    0.930  0.020  1.080
 BE3  C34  C37   aromatic  1.393  0.020  1.393
 BE3  C34  H34   single    0.930  0.020  1.080
 BE3  C35  O36   single    1.409  0.020  1.409
 BE3  C35  C38   single    1.536  0.020  1.536
 BE3  C35  H35   single    0.970  0.020  1.090
 BE3  O36  H36   single    0.850  0.020  0.980
 BE3  C37  H37   single    0.930  0.020  1.080
 BE3  C38  H381  single    0.970  0.020  1.090
 BE3  C38  H382  single    0.970  0.020  1.090
 BE3  C39  C40   single    1.511  0.020  1.511
 BE3  C39  C45   single    1.538  0.020  1.538
 BE3  C39  H39   single    0.970  0.020  1.090
 BE3  C40  C41   aromatic  1.391  0.020  1.391
 BE3  C40  C42   aromatic  1.383  0.020  1.383
 BE3  C41  C47   aromatic  1.385  0.020  1.385
 BE3  C41  C48   single    1.504  0.020  1.504
 BE3  C42  C43   aromatic  1.393  0.020  1.393
 BE3  C42  H42   single    0.930  0.020  1.080
 BE3  C43  C44   aromatic  1.390  0.020  1.390
 BE3  C43  H43   single    0.930  0.020  1.080
 BE3  C44  C47   aromatic  1.393  0.020  1.393
 BE3  C44  H44   single    0.930  0.020  1.080
 BE3  C45  O46   single    1.409  0.020  1.409
 BE3  C45  C48   single    1.536  0.020  1.536
 BE3  C45  H45   single    0.970  0.020  1.090
 BE3  O46  H46   single    0.850  0.020  0.980
 BE3  C47  H47   single    0.930  0.020  1.080
 BE3  C48  H481  single    0.970  0.020  1.090
 BE3  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
 BE3  C23   C01  C06   119.89  3.000
 BE3  C23   C01  C02   120.63  3.000
 BE3  C06   C01  C02   119.46  3.000
 BE3  H02   C02  C03   119.74  3.000
 BE3  H02   C02  C01   119.82  3.000
 BE3  C03   C02  C01   120.44  3.000
 BE3  H03   C03  C04   119.53  3.000
 BE3  H03   C03  C02   119.87  3.000
 BE3  C04   C03  C02   120.60  3.000
 BE3  H04   C04  C05   120.68  3.000
 BE3  H04   C04  C03   121.41  3.000
 BE3  C05   C04  C03   117.91  3.000
 BE3  F50   C05  C06   118.50  3.000
 BE3  F50   C05  C04   118.74  3.000
 BE3  C06   C05  C04   122.76  3.000
 BE3  H06   C06  C05   119.94  3.000
 BE3  H06   C06  C01   121.22  3.000
 BE3  C05   C06  C01   118.83  3.000
 BE3  C13   C07  C12   120.69  3.000
 BE3  C13   C07  C08   119.82  3.000
 BE3  C12   C07  C08   119.47  3.000
 BE3  H08   C08  C09   119.97  3.000
 BE3  H08   C08  C07   121.20  3.000
 BE3  C09   C08  C07   118.83  3.000
 BE3  F49   C09  C10   118.74  3.000
 BE3  F49   C09  C08   118.52  3.000
 BE3  C10   C09  C08   122.75  3.000
 BE3  H10   C10  C11   121.40  3.000
 BE3  H10   C10  C09   120.67  3.000
 BE3  C11   C10  C09   117.93  3.000
 BE3  H11   C11  C12   119.87  3.000
 BE3  H11   C11  C10   119.53  3.000
 BE3  C12   C11  C10   120.59  3.000
 BE3  H12   C12  C11   119.75  3.000
 BE3  H12   C12  C07   119.82  3.000
 BE3  C11   C12  C07   120.43  3.000
 BE3  C15   O14  C13   115.56  3.000
 BE3  H15   C15  C26   110.07  3.000
 BE3  H15   C15  C16   109.36  3.000
 BE3  C26   C15  C16   108.33  3.000
 BE3  H15   C15  O14   110.54  3.000
 BE3  C26   C15  O14   110.74  3.000
 BE3  C16   C15  O14   107.73  3.000
 BE3  H16   C16  O25   105.87  3.000
 BE3  H16   C16  C17   107.42  3.000
 BE3  O25   C16  C17   113.40  3.000
 BE3  H16   C16  C15   107.95  3.000
 BE3  O25   C16  C15   110.04  3.000
 BE3  C17   C16  C15   111.81  3.000
 BE3  H17   C17  O24   105.88  3.000
 BE3  H17   C17  C18   107.92  3.000
 BE3  O24   C17  C18   110.01  3.000
 BE3  H17   C17  C16   107.44  3.000
 BE3  O24   C17  C16   113.43  3.000
 BE3  C18   C17  C16   111.81  3.000
 BE3  H18   C18  O22   110.53  3.000
 BE3  H18   C18  C19   110.08  3.000
 BE3  O22   C18  C19   110.75  3.000
 BE3  H18   C18  C17   109.39  3.000
 BE3  O22   C18  C17   107.72  3.000
 BE3  C19   C18  C17   108.30  3.000
 BE3  N21   C19  O20   124.29  3.000
 BE3  N21   C19  C18   115.10  3.000
 BE3  O20   C19  C18   120.60  3.000
 BE3  H21   N21  C39   117.39  3.000
 BE3  H21   N21  C19   118.93  3.000
 BE3  C39   N21  C19   123.47  3.000
 BE3  C23   O22  C18   115.60  3.000
 BE3  H232  C23  H231  106.79  3.000
 BE3  H232  C23  O22   110.75  3.000
 BE3  H231  C23  O22   110.56  3.000
 BE3  H232  C23  C01   108.76  3.000
 BE3  H231  C23  C01   110.18  3.000
 BE3  O22   C23  C01   109.76  3.000
 BE3  H24   O24  C17   110.40  3.000
 BE3  H25   O25  C16   110.46  3.000
 BE3  H28   N28  C29   117.42  3.000
 BE3  H28   N28  C26   118.82  3.000
 BE3  C29   N28  C26   123.56  3.000
 BE3  H29   C29  C35   107.95  3.000
 BE3  H29   C29  C30   108.97  3.000
 BE3  C35   C29  C30   102.62  3.000
 BE3  H29   C29  N28   107.57  3.000
 BE3  C35   C29  N28   113.86  3.000
 BE3  C30   C29  N28   115.57  3.000
 BE3  C32   C30  C31   121.24  3.000
 BE3  C32   C30  C29   129.37  3.000
 BE3  C31   C30  C29   109.38  3.000
 BE3  C38   C31  C37   129.81  3.000
 BE3  C38   C31  C30   109.92  3.000
 BE3  C37   C31  C30   120.27  3.000
 BE3  H32   C32  C33   120.37  3.000
 BE3  H32   C32  C30   121.08  3.000
 BE3  C33   C32  C30   118.52  3.000
 BE3  H33   C33  C34   119.81  3.000
 BE3  H33   C33  C32   119.71  3.000
 BE3  C34   C33  C32   120.49  3.000
 BE3  H34   C34  C37   119.70  3.000
 BE3  H34   C34  C33   119.69  3.000
 BE3  C37   C34  C33   120.61  3.000
 BE3  H35   C35  C38   112.14  3.000
 BE3  H35   C35  O36   111.32  3.000
 BE3  C38   C35  O36   111.78  3.000
 BE3  H35   C35  C29   111.33  3.000
 BE3  C38   C35  C29   102.91  3.000
 BE3  O36   C35  C29   106.95  3.000
 BE3  H36   O36  C35   108.56  3.000
 BE3  H37   C37  C34   120.25  3.000
 BE3  H37   C37  C31   120.87  3.000
 BE3  C34   C37  C31   118.87  3.000
 BE3  H382  C38  H381  106.94  3.000
 BE3  H382  C38  C35   109.82  3.000
 BE3  H381  C38  C35   112.54  3.000
 BE3  H382  C38  C31   110.50  3.000
 BE3  H381  C38  C31   114.08  3.000
 BE3  C35   C38  C31   102.97  3.000
 BE3  H39   C39  C45   107.92  3.000
 BE3  H39   C39  C40   108.95  3.000
 BE3  C45   C39  C40   102.62  3.000
 BE3  H39   C39  N21   107.58  3.000
 BE3  C45   C39  N21   113.84  3.000
 BE3  C40   C39  N21   115.63  3.000
 BE3  C42   C40  C41   121.23  3.000
 BE3  C42   C40  C39   129.39  3.000
 BE3  C41   C40  C39   109.36  3.000
 BE3  C48   C41  C47   129.81  3.000
 BE3  C48   C41  C40   109.92  3.000
 BE3  C47   C41  C40   120.27  3.000
 BE3  H42   C42  C43   120.37  3.000
 BE3  H42   C42  C40   121.08  3.000
 BE3  C43   C42  C40   118.53  3.000
 BE3  H43   C43  C44   119.81  3.000
 BE3  H43   C43  C42   119.71  3.000
 BE3  C44   C43  C42   120.48  3.000
 BE3  H44   C44  C47   119.70  3.000
 BE3  H44   C44  C43   119.69  3.000
 BE3  C47   C44  C43   120.61  3.000
 BE3  H45   C45  C48   112.15  3.000
 BE3  H45   C45  O46   111.31  3.000
 BE3  C48   C45  O46   111.78  3.000
 BE3  H45   C45  C39   111.33  3.000
 BE3  C48   C45  C39   102.89  3.000
 BE3  O46   C45  C39   106.97  3.000
 BE3  H46   O46  C45   108.55  3.000
 BE3  H47   C47  C44   120.25  3.000
 BE3  H47   C47  C41   120.88  3.000
 BE3  C44   C47  C41   118.88  3.000
 BE3  H482  C48  H481  106.95  3.000
 BE3  H482  C48  C45   109.80  3.000
 BE3  H481  C48  C45   112.54  3.000
 BE3  H482  C48  C41   110.49  3.000
 BE3  H481  C48  C41   114.09  3.000
 BE3  C45   C48  C41   102.97  3.000
 BE3  N28   C26  O27   124.37  3.000
 BE3  N28   C26  C15   115.03  3.000
 BE3  O27   C26  C15   120.60  3.000
 BE3  H132  C13  H131  106.81  3.000
 BE3  H132  C13  O14   110.72  3.000
 BE3  H131  C13  O14   110.61  3.000
 BE3  H132  C13  C07   108.77  3.000
 BE3  H131  C13  C07   110.21  3.000
 BE3  O14   C13  C07   109.67  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
 BE3  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 BE3  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 BE3  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 BE3  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 BE3  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 BE3  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 BE3  CONST_07  C10  C09  C08  C07    0.00   0.0  0
 BE3  CONST_08  C10  C11  C12  C07    0.00   0.0  0
 BE3  CONST_09  C11  C12  C07  C08    0.00   0.0  0
 BE3  CONST_10  C11  C10  C09  C08    0.00   0.0  0
 BE3  CONST_11  C12  C07  C08  C09    0.00   0.0  0
 BE3  CONST_12  C12  C11  C10  C09    0.00   0.0  0
 BE3  CONST_13  C34  C37  C31  C30    0.00   0.0  0
 BE3  CONST_14  C34  C33  C32  C30    0.00   0.0  0
 BE3  CONST_15  C33  C32  C30  C31    0.00   0.0  0
 BE3  CONST_16  C33  C34  C37  C31    0.00   0.0  0
 BE3  CONST_17  C37  C31  C30  C32    0.00   0.0  0
 BE3  CONST_18  C37  C34  C33  C32    0.00   0.0  0
 BE3  CONST_19  C44  C47  C41  C40    0.00   0.0  0
 BE3  CONST_20  C44  C43  C42  C40    0.00   0.0  0
 BE3  CONST_21  C43  C42  C40  C41    0.00   0.0  0
 BE3  CONST_22  C43  C44  C47  C41    0.00   0.0  0
 BE3  CONST_23  C47  C41  C40  C42    0.00   0.0  0
 BE3  CONST_24  C47  C44  C43  C42    0.00   0.0  0
 BE3  CONST_25  F50  C05  C06  C01  180.00   0.0  0
 BE3  CONST_26  C23  C01  C02  C03  180.00   0.0  0
 BE3  CONST_27  F50  C05  C04  C03  180.00   0.0  0
 BE3  CONST_28  C23  C01  C06  C05  180.00   0.0  0
 BE3  CONST_29  F49  C09  C08  C07  180.00   0.0  0
 BE3  CONST_30  C13  C07  C08  C09  180.00   0.0  0
 BE3  CONST_31  F49  C09  C10  C11  180.00   0.0  0
 BE3  CONST_32  C13  C07  C12  C11  180.00   0.0  0
 BE3  CONST_33  H03  C03  C02  C01  180.00   0.0  0
 BE3  CONST_34  H06  C06  C01  C02  180.00   0.0  0
 BE3  CONST_35  H04  C04  C03  C02  180.00   0.0  0
 BE3  CONST_36  H02  C02  C03  C04  180.00   0.0  0
 BE3  CONST_37  H11  C11  C12  C07  180.00   0.0  0
 BE3  CONST_38  H12  C12  C07  C08  180.00   0.0  0
 BE3  CONST_39  H10  C10  C09  C08  180.00   0.0  0
 BE3  CONST_40  H08  C08  C09  C10  180.00   0.0  0
 BE3  CONST_41  H32  C32  C30  C29    0.00   0.0  0
 BE3  CONST_42  H37  C37  C31  C30  180.00   0.0  0
 BE3  CONST_43  H33  C33  C32  C30  180.00   0.0  0
 BE3  CONST_44  H34  C34  C37  C31  180.00   0.0  0
 BE3  CONST_45  H42  C42  C40  C39    0.00   0.0  0
 BE3  CONST_46  H47  C47  C41  C40  180.00   0.0  0
 BE3  CONST_47  H43  C43  C42  C40  180.00   0.0  0
 BE3  CONST_48  H44  C44  C47  C41  180.00   0.0  0
 BE3  CONST_49  C29  N28  C26  C15  180.00   0.0  0
 BE3  CONST_50  C39  N21  C19  C18  180.00   0.0  0
 BE3  CONST_51  C39  N21  C19  O20    0.00   0.0  0
 BE3  CONST_52  C29  N28  C26  O27    0.00   0.0  0
 BE3  CONST_53  H28  N28  C26  C15    0.00   0.0  0
 BE3  CONST_54  H21  N21  C19  C18    0.00   0.0  0
 BE3  Var_01    C35  C38  C31  C30  -19.90  30.0  1
 BE3  Var_02    C45  C48  C41  C40  -19.91  30.0  1
 BE3  Var_03    O22  C23  C01  C02  136.26  30.0  2
 BE3  Var_04    O14  C13  C07  C08  -46.21  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
 BE3  chir_01  C15  O14  C16  C26  positiv
 BE3  chir_02  C16  O25  C15  C17  negativ
 BE3  chir_03  C17  O24  C18  C16  negativ
 BE3  chir_04  C18  O22  C17  C19  positiv
 BE3  chir_05  C29  N28  C30  C35  negativ
 BE3  chir_06  C35  O36  C29  C38  negativ
 BE3  chir_07  C39  N21  C40  C45  negativ
 BE3  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
 BE3  plan-1  C01  0.020
 BE3  plan-1  C02  0.020
 BE3  plan-1  C03  0.020
 BE3  plan-1  C04  0.020
 BE3  plan-1  C05  0.020
 BE3  plan-1  C06  0.020
 BE3  plan-1  C23  0.020
 BE3  plan-1  F50  0.020
 BE3  plan-1  H02  0.020
 BE3  plan-1  H03  0.020
 BE3  plan-1  H04  0.020
 BE3  plan-1  H06  0.020
 BE3  plan-2  C07  0.020
 BE3  plan-2  C08  0.020
 BE3  plan-2  C09  0.020
 BE3  plan-2  C10  0.020
 BE3  plan-2  C11  0.020
 BE3  plan-2  C12  0.020
 BE3  plan-2  F49  0.020
 BE3  plan-2  H08  0.020
 BE3  plan-2  H10  0.020
 BE3  plan-2  H11  0.020
 BE3  plan-2  H12  0.020
 BE3  plan-2  C13  0.020
 BE3  plan-3  C29  0.020
 BE3  plan-3  C30  0.020
 BE3  plan-3  C31  0.020
 BE3  plan-3  C32  0.020
 BE3  plan-3  C33  0.020
 BE3  plan-3  C34  0.020
 BE3  plan-3  C37  0.020
 BE3  plan-3  C38  0.020
 BE3  plan-3  H32  0.020
 BE3  plan-3  H33  0.020
 BE3  plan-3  H34  0.020
 BE3  plan-3  H37  0.020
 BE3  plan-4  C39  0.020
 BE3  plan-4  C40  0.020
 BE3  plan-4  C41  0.020
 BE3  plan-4  C42  0.020
 BE3  plan-4  C43  0.020
 BE3  plan-4  C44  0.020
 BE3  plan-4  C47  0.020
 BE3  plan-4  C48  0.020
 BE3  plan-4  H42  0.020
 BE3  plan-4  H43  0.020
 BE3  plan-4  H44  0.020
 BE3  plan-4  H47  0.020
 BE3  plan-5  C18  0.020
 BE3  plan-5  C19  0.020
 BE3  plan-5  O20  0.020
 BE3  plan-5  N21  0.020
 BE3  plan-5  C39  0.020
 BE3  plan-5  H21  0.020
 BE3  plan-6  C15  0.020
 BE3  plan-6  N28  0.020
 BE3  plan-6  C29  0.020
 BE3  plan-6  H28  0.020
 BE3  plan-6  C26  0.020
 BE3  plan-6  O27  0.020

