# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:38:35 2022
#   Inital geometry file: a 213 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis[(2,5-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](OCc3cc(F)ccc3F)[C@H](O)[C@@H](O)[C@@H](OCc4cc(F)ccc4F)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
 BE6  BE6  '(2R,3R,4R,5R)-2,5-bis[(2,5-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  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BE6
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
 BE6  C01   C  CR6   0  -0.159  -3.8112  -0.3275  -1.7400
 BE6  C02   C  CR16  0  -0.452  -3.0291  -1.4303  -2.0610
 BE6  C03   C  CR6   0   0.548  -3.3842  -2.2242  -3.1353
 BE6  C04   C  CR16  0  -0.407  -4.4916  -1.9701  -3.9163
 BE6  C05   C  CR16  0  -0.392  -5.2784  -0.8702  -3.6012
 BE6  C06   C  CR6   0   0.526  -4.9254  -0.0792  -2.5290
 BE6  C07   C  CR6   0  -0.158   3.7430  -0.4551   1.7993
 BE6  C08   C  CR6   0   0.526   4.8379  -0.2132   2.6169
 BE6  C09   C  CR16  0  -0.392   5.1666  -1.0145   3.6891
 BE6  C10   C  CR16  0  -0.406   4.3747  -2.1188   3.9738
 BE6  C11   C  CR6   0   0.547   3.2871  -2.3674   3.1636
 BE6  C12   C  CR16  0  -0.450   2.9555  -1.5625   2.0900
 BE6  O14   O  O2    0  -0.494   2.2789   0.0525   0.0119
 BE6  C15   C  CH1   0  -0.051   1.7327   0.9514  -0.9042
 BE6  C16   C  CH1   0  -0.040   0.1973   0.9463  -0.7338
 BE6  C17   C  CH1   0  -0.040  -0.1978   0.9747   0.7474
 BE6  C18   C  CH1   0  -0.050  -1.7308   1.0444   0.9244
 BE6  C19   C  C     0   0.529  -2.1980   0.6958   2.3510
 BE6  O20   O  O     0  -0.481  -3.1816  -0.0055   2.5193
 BE6  N21   N  NH1   0  -0.649  -1.4789   1.2338   3.3485
 BE6  O22   O  O2    0  -0.493  -2.3171   0.1487   0.0308
 BE6  C23   C  CH2   0  -0.142  -3.4914   0.5893  -0.5929
 BE6  O24   O  OH1   0  -0.656   0.4330   2.0312   1.4418
 BE6  O25   O  OH1   0  -0.656  -0.3895   2.0074  -1.4588
 BE6  N28   N  NH1   0  -0.648   1.4999   1.0880  -3.3336
 BE6  C29   C  CR15  0  -0.137   1.7976   0.8635  -4.7200
 BE6  C30   C  CR56  0   0.114   0.7086   0.1678  -5.5004
 BE6  C31   C  CR56  0   0.104   0.6926   0.6486  -6.8056
 BE6  C32   C  CR16  0  -0.327  -0.1676  -0.8212  -5.0912
 BE6  C33   C  CR16  0  -0.258  -1.0731  -1.3335  -6.0166
 BE6  C34   C  CR16  0  -0.256  -1.0920  -0.8570  -7.3223
 BE6  C35   C  CR15  0   0.017   2.0158   2.1560  -5.5305
 BE6  O36   O  OH1   0  -0.668   1.0564   3.0853  -5.0850
 BE6  C37   C  CR16  0  -0.338  -0.2075   0.1400  -7.7264
 BE6  C38   C  CH2   0  -0.525   1.7463   1.7079  -6.9744
 BE6  C39   C  CR15  0  -0.136  -1.7598   1.0321   4.7422
 BE6  C40   C  CR56  0   0.113  -0.7106   0.2510   5.4967
 BE6  C41   C  CR56  0   0.104  -0.6203   0.7305   6.7992
 BE6  C42   C  CR16  0  -0.326   0.0703  -0.8069   5.0676
 BE6  C43   C  CR16  0  -0.257   0.9546  -1.3915   5.9703
 BE6  C44   C  CR16  0  -0.257   1.0473  -0.9167   7.2736
 BE6  C45   C  CR15  0   0.016  -1.8533   2.3382   5.5545
 BE6  O46   O  OH1   0  -0.669  -0.8373   3.1891   5.0782
 BE6  C47   C  CR16  0  -0.337   0.2592   0.1504   7.6975
 BE6  C48   C  CH2   0  -0.525  -1.5780   1.8734   6.9922
 BE6  F49   F  F     0  -0.321   2.5088  -3.4314   3.4295
 BE6  F50   F  F     0  -0.321  -2.6094  -3.2828  -3.4313
 BE6  F51   F  F     0  -0.311  -5.6875   0.9886  -2.2291
 BE6  F52   F  F     0  -0.311   5.6053   0.8585   2.3456
 BE6  H02   H  HCR6  0   0.287  -2.1498  -1.6765  -1.4815
 BE6  H04   H  HCR6  0   0.291  -4.7435  -2.6088  -4.7522
 BE6  H05   H  HCR6  0   0.291  -6.1561  -0.6335  -4.1878
 BE6  H09   H  HCR6  0   0.291   6.0291  -0.7824   4.2996
 BE6  H10   H  HCR6  0   0.290   4.6068  -2.7656   4.8091
 BE6  H12   H  HCR6  0   0.285   2.0907  -1.8033   1.4869
 BE6  H131  H  HCH2  0   0.244   4.2997   0.4834  -0.0402
 BE6  H132  H  HCH2  0   0.238   3.3352   1.4949   1.0359
 BE6  H15   H  HCH1  0   0.256   2.0978   1.9737  -0.7188
 BE6  H16   H  HCH1  0   0.277  -0.2015   0.0294  -1.1715
 BE6  H17   H  HCH1  0   0.275   0.1664   0.0553   1.2090
 BE6  H18   H  HCH1  0   0.256  -2.0589   2.0756   0.7191
 BE6  H21   H  HNH1  0   0.404  -0.6574   1.7727   3.1083
 BE6  H231  H  HCH2  0   0.244  -4.3302   0.6085   0.1127
 BE6  H232  H  HCH2  0   0.239  -3.3657   1.6120  -0.9713
 BE6  H24   H  HOH1  0   0.455   0.0894   2.8794   1.1371
 BE6  H25   H  HOH1  0   0.455  -0.0200   2.8502  -1.1696
 BE6  H28   H  HNH1  0   0.404   0.6999   1.6654  -3.1119
 BE6  H29   H  HCR5  0   0.286   2.7123   0.2674  -4.7731
 BE6  H32   H  HCR6  0   0.239  -0.1582  -1.1881  -4.0715
 BE6  H33   H  HCR6  0   0.248  -1.7668  -2.1085  -5.7199
 BE6  H34   H  HCR6  0   0.253  -1.8052  -1.2617  -8.0289
 BE6  H35   H  HCR5  0   0.231   3.0335   2.5395  -5.4003
 BE6  H36   H  HOH1  0   0.457   1.1762   3.9046  -5.5747
 BE6  H37   H  HCR6  0   0.249  -0.2330   0.5121  -8.7434
 BE6  H381  H  HCH2  0   0.261   1.4477   2.5346  -7.6226
 BE6  H382  H  HCH2  0   0.256   2.6555   1.2767  -7.4057
 BE6  H39   H  HCR5  0   0.286  -2.7178   0.5116   4.8183
 BE6  H42   H  HCR6  0   0.239   0.0052  -1.1721   4.0493
 BE6  H43   H  HCR6  0   0.248   1.5741  -2.2210   5.6571
 BE6  H44   H  HCR6  0   0.253   1.7441  -1.3771   7.9621
 BE6  H45   H  HCR5  0   0.231  -2.8410   2.8008   5.4531
 BE6  H46   H  HOH1  0   0.458  -0.8779   4.0165   5.5671
 BE6  H47   H  HCR6  0   0.249   0.3426   0.5202   8.7123
 BE6  H481  H  HCH2  0   0.261  -1.1923   2.6755   7.6253
 BE6  H482  H  HCH2  0   0.256  -2.5059   1.5215   7.4547
 BE6  C26   C  C     0   0.531   2.1977   0.5552  -2.3187
 BE6  O27   O  O     0  -0.482   3.1625  -0.1770  -2.4631
 BE6  C13   C  CH2   0  -0.142   3.4509   0.4725   0.6537

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
 BE6  C01  C02   aromatic  1.390  0.020  1.390
 BE6  C01  C06   aromatic  1.388  0.020  1.388
 BE6  C01  C23   single    1.503  0.020  1.503
 BE6  C02  C03   aromatic  1.382  0.020  1.382
 BE6  C02  H02   single    0.930  0.020  1.080
 BE6  C03  C04   aromatic  1.379  0.020  1.379
 BE6  C03  F50   single    1.345  0.020  1.345
 BE6  C04  C05   aromatic  1.389  0.020  1.389
 BE6  C04  H04   single    0.930  0.020  1.080
 BE6  C05  C06   aromatic  1.378  0.020  1.378
 BE6  C05  H05   single    0.930  0.020  1.080
 BE6  C06  F51   single    1.346  0.020  1.346
 BE6  C07  C08   aromatic  1.388  0.020  1.388
 BE6  C07  C12   aromatic  1.390  0.020  1.390
 BE6  C07  C13   single    1.503  0.020  1.503
 BE6  C08  C09   aromatic  1.378  0.020  1.378
 BE6  C08  F52   single    1.346  0.020  1.346
 BE6  C09  C10   aromatic  1.388  0.020  1.388
 BE6  C09  H09   single    0.930  0.020  1.080
 BE6  C10  C11   aromatic  1.379  0.020  1.379
 BE6  C10  H10   single    0.930  0.020  1.080
 BE6  C11  C12   aromatic  1.382  0.020  1.382
 BE6  C11  F49   single    1.345  0.020  1.345
 BE6  C12  H12   single    0.930  0.020  1.080
 BE6  C13  O14   single    1.401  0.020  1.401
 BE6  C13  H131  single    0.970  0.020  1.090
 BE6  C13  H132  single    0.970  0.020  1.090
 BE6  O14  C15   single    1.395  0.020  1.395
 BE6  C15  C16   single    1.545  0.020  1.545
 BE6  C15  C26   single    1.541  0.020  1.541
 BE6  C15  H15   single    0.970  0.020  1.090
 BE6  C16  C17   single    1.533  0.020  1.533
 BE6  C16  O25   single    1.413  0.020  1.413
 BE6  C16  H16   single    0.970  0.020  1.090
 BE6  C17  C18   single    1.545  0.020  1.545
 BE6  C17  O24   single    1.413  0.020  1.413
 BE6  C17  H17   single    0.970  0.020  1.090
 BE6  C18  C19   single    1.541  0.020  1.541
 BE6  C18  O22   single    1.394  0.020  1.394
 BE6  C18  H18   single    0.970  0.020  1.090
 BE6  C19  O20   double    1.220  0.020  1.220
 BE6  C19  N21   single    1.342  0.020  1.342
 BE6  N21  C39   single    1.436  0.020  1.436
 BE6  N21  H21   single    0.860  0.020  1.020
 BE6  O22  C23   single    1.401  0.020  1.401
 BE6  C23  H231  single    0.970  0.020  1.090
 BE6  C23  H232  single    0.970  0.020  1.090
 BE6  O24  H24   single    0.850  0.020  0.980
 BE6  O25  H25   single    0.850  0.020  0.980
 BE6  C26  O27   double    1.220  0.020  1.220
 BE6  C26  N28   single    1.342  0.020  1.342
 BE6  N28  C29   single    1.436  0.020  1.436
 BE6  N28  H28   single    0.860  0.020  1.020
 BE6  C29  C30   single    1.510  0.020  1.510
 BE6  C29  C35   single    1.541  0.020  1.541
 BE6  C29  H29   single    0.970  0.020  1.090
 BE6  C30  C31   aromatic  1.391  0.020  1.391
 BE6  C30  C32   aromatic  1.383  0.020  1.383
 BE6  C31  C37   aromatic  1.384  0.020  1.384
 BE6  C31  C38   single    1.504  0.020  1.504
 BE6  C32  C33   aromatic  1.392  0.020  1.392
 BE6  C32  H32   single    0.930  0.020  1.080
 BE6  C33  C34   aromatic  1.390  0.020  1.390
 BE6  C33  H33   single    0.930  0.020  1.080
 BE6  C34  C37   aromatic  1.393  0.020  1.393
 BE6  C34  H34   single    0.930  0.020  1.080
 BE6  C35  O36   single    1.408  0.020  1.408
 BE6  C35  C38   single    1.536  0.020  1.536
 BE6  C35  H35   single    0.970  0.020  1.090
 BE6  O36  H36   single    0.850  0.020  0.980
 BE6  C37  H37   single    0.930  0.020  1.080
 BE6  C38  H381  single    0.970  0.020  1.090
 BE6  C38  H382  single    0.970  0.020  1.090
 BE6  C39  C40   single    1.510  0.020  1.510
 BE6  C39  C45   single    1.541  0.020  1.541
 BE6  C39  H39   single    0.970  0.020  1.090
 BE6  C40  C41   aromatic  1.391  0.020  1.391
 BE6  C40  C42   aromatic  1.383  0.020  1.383
 BE6  C41  C47   aromatic  1.385  0.020  1.385
 BE6  C41  C48   single    1.504  0.020  1.504
 BE6  C42  C43   aromatic  1.392  0.020  1.392
 BE6  C42  H42   single    0.930  0.020  1.080
 BE6  C43  C44   aromatic  1.390  0.020  1.390
 BE6  C43  H43   single    0.930  0.020  1.080
 BE6  C44  C47   aromatic  1.393  0.020  1.393
 BE6  C44  H44   single    0.930  0.020  1.080
 BE6  C45  O46   single    1.408  0.020  1.408
 BE6  C45  C48   single    1.536  0.020  1.536
 BE6  C45  H45   single    0.970  0.020  1.090
 BE6  O46  H46   single    0.850  0.020  0.980
 BE6  C47  H47   single    0.930  0.020  1.080
 BE6  C48  H481  single    0.970  0.020  1.090
 BE6  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
 BE6  C23   C01  C06   119.72  3.000
 BE6  C23   C01  C02   122.73  3.000
 BE6  C06   C01  C02   117.55  3.000
 BE6  H02   C02  C03   119.64  3.000
 BE6  H02   C02  C01   120.96  3.000
 BE6  C03   C02  C01   119.40  3.000
 BE6  F50   C03  C04   118.89  3.000
 BE6  F50   C03  C02   118.37  3.000
 BE6  C04   C03  C02   122.73  3.000
 BE6  H04   C04  C05   120.74  3.000
 BE6  H04   C04  C03   121.06  3.000
 BE6  C05   C04  C03   118.20  3.000
 BE6  H05   C05  C06   120.26  3.000
 BE6  H05   C05  C04   120.66  3.000
 BE6  C06   C05  C04   119.08  3.000
 BE6  F51   C06  C05   118.93  3.000
 BE6  F51   C06  C01   118.03  3.000
 BE6  C05   C06  C01   123.04  3.000
 BE6  C13   C07  C12   122.77  3.000
 BE6  C13   C07  C08   119.66  3.000
 BE6  C12   C07  C08   117.57  3.000
 BE6  F52   C08  C09   118.93  3.000
 BE6  F52   C08  C07   118.04  3.000
 BE6  C09   C08  C07   123.04  3.000
 BE6  H09   C09  C10   120.64  3.000
 BE6  H09   C09  C08   120.29  3.000
 BE6  C10   C09  C08   119.06  3.000
 BE6  H10   C10  C11   121.01  3.000
 BE6  H10   C10  C09   120.77  3.000
 BE6  C11   C10  C09   118.22  3.000
 BE6  F49   C11  C12   118.39  3.000
 BE6  F49   C11  C10   118.88  3.000
 BE6  C12   C11  C10   122.73  3.000
 BE6  H12   C12  C11   119.69  3.000
 BE6  H12   C12  C07   120.93  3.000
 BE6  C11   C12  C07   119.38  3.000
 BE6  C15   O14  C13   115.80  3.000
 BE6  H15   C15  C26   107.05  3.000
 BE6  H15   C15  C16   108.30  3.000
 BE6  C26   C15  C16   113.60  3.000
 BE6  H15   C15  O14   110.97  3.000
 BE6  C26   C15  O14   108.61  3.000
 BE6  C16   C15  O14   108.34  3.000
 BE6  H16   C16  O25   105.87  3.000
 BE6  H16   C16  C17   107.99  3.000
 BE6  O25   C16  C17   112.01  3.000
 BE6  H16   C16  C15   108.76  3.000
 BE6  O25   C16  C15   110.72  3.000
 BE6  C17   C16  C15   111.26  3.000
 BE6  H17   C17  O24   105.85  3.000
 BE6  H17   C17  C18   108.71  3.000
 BE6  O24   C17  C18   110.67  3.000
 BE6  H17   C17  C16   107.88  3.000
 BE6  O24   C17  C16   111.94  3.000
 BE6  C18   C17  C16   111.54  3.000
 BE6  H18   C18  O22   110.90  3.000
 BE6  H18   C18  C19   107.09  3.000
 BE6  O22   C18  C19   108.69  3.000
 BE6  H18   C18  C17   108.45  3.000
 BE6  O22   C18  C17   108.35  3.000
 BE6  C19   C18  C17   113.37  3.000
 BE6  N21   C19  O20   124.06  3.000
 BE6  N21   C19  C18   115.78  3.000
 BE6  O20   C19  C18   120.14  3.000
 BE6  H21   N21  C39   117.66  3.000
 BE6  H21   N21  C19   118.18  3.000
 BE6  C39   N21  C19   124.07  3.000
 BE6  C23   O22  C18   115.83  3.000
 BE6  H232  C23  H231  107.05  3.000
 BE6  H232  C23  O22   110.52  3.000
 BE6  H231  C23  O22   111.13  3.000
 BE6  H232  C23  C01   109.24  3.000
 BE6  H231  C23  C01   109.83  3.000
 BE6  O22   C23  C01   109.05  3.000
 BE6  H24   O24  C17   110.08  3.000
 BE6  H25   O25  C16   110.08  3.000
 BE6  H28   N28  C29   117.71  3.000
 BE6  H28   N28  C26   118.18  3.000
 BE6  C29   N28  C26   124.08  3.000
 BE6  H29   C29  C35   108.26  3.000
 BE6  H29   C29  C30   109.10  3.000
 BE6  C35   C29  C30   102.52  3.000
 BE6  H29   C29  N28   107.80  3.000
 BE6  C35   C29  N28   113.96  3.000
 BE6  C30   C29  N28   114.94  3.000
 BE6  C32   C30  C31   121.16  3.000
 BE6  C32   C30  C29   129.31  3.000
 BE6  C31   C30  C29   109.52  3.000
 BE6  C38   C31  C37   129.77  3.000
 BE6  C38   C31  C30   109.92  3.000
 BE6  C37   C31  C30   120.31  3.000
 BE6  H32   C32  C33   120.43  3.000
 BE6  H32   C32  C30   120.99  3.000
 BE6  C33   C32  C30   118.58  3.000
 BE6  H33   C33  C34   119.64  3.000
 BE6  H33   C33  C32   119.89  3.000
 BE6  C34   C33  C32   120.46  3.000
 BE6  H34   C34  C37   119.78  3.000
 BE6  H34   C34  C33   119.60  3.000
 BE6  C37   C34  C33   120.62  3.000
 BE6  H35   C35  C38   112.15  3.000
 BE6  H35   C35  O36   111.37  3.000
 BE6  C38   C35  O36   111.75  3.000
 BE6  H35   C35  C29   111.27  3.000
 BE6  C38   C35  C29   103.00  3.000
 BE6  O36   C35  C29   106.90  3.000
 BE6  H36   O36  C35   108.44  3.000
 BE6  H37   C37  C34   120.23  3.000
 BE6  H37   C37  C31   120.90  3.000
 BE6  C34   C37  C31   118.87  3.000
 BE6  H382  C38  H381  106.93  3.000
 BE6  H382  C38  C35   109.85  3.000
 BE6  H381  C38  C35   112.65  3.000
 BE6  H382  C38  C31   110.41  3.000
 BE6  H381  C38  C31   114.10  3.000
 BE6  C35   C38  C31   102.89  3.000
 BE6  H39   C39  C45   108.28  3.000
 BE6  H39   C39  C40   109.14  3.000
 BE6  C45   C39  C40   102.55  3.000
 BE6  H39   C39  N21   107.82  3.000
 BE6  C45   C39  N21   113.86  3.000
 BE6  C40   C39  N21   114.94  3.000
 BE6  C42   C40  C41   121.17  3.000
 BE6  C42   C40  C39   129.26  3.000
 BE6  C41   C40  C39   109.55  3.000
 BE6  C48   C41  C47   129.78  3.000
 BE6  C48   C41  C40   109.93  3.000
 BE6  C47   C41  C40   120.29  3.000
 BE6  H42   C42  C43   120.39  3.000
 BE6  H42   C42  C40   121.02  3.000
 BE6  C43   C42  C40   118.59  3.000
 BE6  H43   C43  C44   119.68  3.000
 BE6  H43   C43  C42   119.87  3.000
 BE6  C44   C43  C42   120.44  3.000
 BE6  H44   C44  C47   119.77  3.000
 BE6  H44   C44  C43   119.60  3.000
 BE6  C47   C44  C43   120.62  3.000
 BE6  H45   C45  C48   112.09  3.000
 BE6  H45   C45  O46   111.35  3.000
 BE6  C48   C45  O46   111.72  3.000
 BE6  H45   C45  C39   111.34  3.000
 BE6  C48   C45  C39   103.07  3.000
 BE6  O46   C45  C39   106.86  3.000
 BE6  H46   O46  C45   108.51  3.000
 BE6  H47   C47  C44   120.21  3.000
 BE6  H47   C47  C41   120.91  3.000
 BE6  C44   C47  C41   118.88  3.000
 BE6  H482  C48  H481  106.88  3.000
 BE6  H482  C48  C45   109.92  3.000
 BE6  H481  C48  C45   112.56  3.000
 BE6  H482  C48  C41   110.47  3.000
 BE6  H481  C48  C41   114.06  3.000
 BE6  C45   C48  C41   102.95  3.000
 BE6  N28   C26  O27   124.06  3.000
 BE6  N28   C26  C15   115.81  3.000
 BE6  O27   C26  C15   120.11  3.000
 BE6  H132  C13  H131  107.02  3.000
 BE6  H132  C13  O14   110.53  3.000
 BE6  H131  C13  O14   111.15  3.000
 BE6  H132  C13  C07   109.27  3.000
 BE6  H131  C13  C07   109.76  3.000
 BE6  O14   C13  C07   109.08  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
 BE6  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 BE6  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 BE6  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 BE6  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 BE6  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 BE6  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 BE6  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 BE6  CONST_08  C10  C11  C12  C07     0.00   0.0  0
 BE6  CONST_09  C11  C12  C07  C08     0.00   0.0  0
 BE6  CONST_10  C11  C10  C09  C08     0.00   0.0  0
 BE6  CONST_11  C12  C07  C08  C09     0.00   0.0  0
 BE6  CONST_12  C12  C11  C10  C09     0.00   0.0  0
 BE6  CONST_13  C34  C37  C31  C30     0.00   0.0  0
 BE6  CONST_14  C34  C33  C32  C30     0.00   0.0  0
 BE6  CONST_15  C33  C32  C30  C31     0.00   0.0  0
 BE6  CONST_16  C33  C34  C37  C31     0.00   0.0  0
 BE6  CONST_17  C37  C31  C30  C32     0.00   0.0  0
 BE6  CONST_18  C37  C34  C33  C32     0.00   0.0  0
 BE6  CONST_19  C44  C47  C41  C40     0.00   0.0  0
 BE6  CONST_20  C44  C43  C42  C40     0.00   0.0  0
 BE6  CONST_21  C43  C42  C40  C41     0.00   0.0  0
 BE6  CONST_22  C43  C44  C47  C41     0.00   0.0  0
 BE6  CONST_23  C47  C41  C40  C42     0.00   0.0  0
 BE6  CONST_24  C47  C44  C43  C42     0.00   0.0  0
 BE6  CONST_25  F50  C03  C02  C01   180.00   0.0  0
 BE6  CONST_26  F51  C06  C01  C02   180.00   0.0  0
 BE6  CONST_27  C23  C01  C02  C03   180.00   0.0  0
 BE6  CONST_28  F51  C06  C05  C04   180.00   0.0  0
 BE6  CONST_29  F50  C03  C04  C05   180.00   0.0  0
 BE6  CONST_30  C23  C01  C06  C05   180.00   0.0  0
 BE6  CONST_31  F49  C11  C12  C07   180.00   0.0  0
 BE6  CONST_32  C13  C07  C08  C09   180.00   0.0  0
 BE6  CONST_33  F49  C11  C10  C09   180.00   0.0  0
 BE6  CONST_34  F52  C08  C09  C10   180.00   0.0  0
 BE6  CONST_35  C13  C07  C12  C11   180.00   0.0  0
 BE6  CONST_36  F52  C08  C07  C12   180.00   0.0  0
 BE6  CONST_37  H05  C05  C06  C01   180.00   0.0  0
 BE6  CONST_38  H04  C04  C03  C02   180.00   0.0  0
 BE6  CONST_39  H02  C02  C03  C04   180.00   0.0  0
 BE6  CONST_40  H09  C09  C08  C07   180.00   0.0  0
 BE6  CONST_41  H12  C12  C07  C08   180.00   0.0  0
 BE6  CONST_42  H10  C10  C09  C08   180.00   0.0  0
 BE6  CONST_43  H32  C32  C30  C29     0.00   0.0  0
 BE6  CONST_44  H37  C37  C31  C30   180.00   0.0  0
 BE6  CONST_45  H33  C33  C32  C30   180.00   0.0  0
 BE6  CONST_46  H34  C34  C37  C31   180.00   0.0  0
 BE6  CONST_47  H42  C42  C40  C39     0.00   0.0  0
 BE6  CONST_48  H47  C47  C41  C40   180.00   0.0  0
 BE6  CONST_49  H43  C43  C42  C40   180.00   0.0  0
 BE6  CONST_50  H44  C44  C47  C41   180.00   0.0  0
 BE6  CONST_51  C29  N28  C26  C15   180.00   0.0  0
 BE6  CONST_52  C39  N21  C19  C18   180.00   0.0  0
 BE6  CONST_53  C39  N21  C19  O20     0.00   0.0  0
 BE6  CONST_54  C29  N28  C26  O27     0.00   0.0  0
 BE6  CONST_55  H28  N28  C26  C15     0.00   0.0  0
 BE6  CONST_56  H21  N21  C19  C18     0.00   0.0  0
 BE6  Var_01    C35  C38  C31  C30   -20.33  30.0  1
 BE6  Var_02    C45  C48  C41  C40   -20.12  30.0  1
 BE6  Var_03    O22  C23  C01  C02     0.80  30.0  2
 BE6  Var_04    O14  C13  C07  C08  -177.85  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
 BE6  chir_01  C15  O14  C16  C26  positiv
 BE6  chir_02  C16  O25  C15  C17  negativ
 BE6  chir_03  C17  O24  C18  C16  negativ
 BE6  chir_04  C18  O22  C17  C19  positiv
 BE6  chir_05  C29  N28  C30  C35  negativ
 BE6  chir_06  C35  O36  C29  C38  negativ
 BE6  chir_07  C39  N21  C40  C45  negativ
 BE6  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
 BE6  plan-1  C01  0.020
 BE6  plan-1  C02  0.020
 BE6  plan-1  C03  0.020
 BE6  plan-1  C04  0.020
 BE6  plan-1  C05  0.020
 BE6  plan-1  C06  0.020
 BE6  plan-1  C23  0.020
 BE6  plan-1  F50  0.020
 BE6  plan-1  F51  0.020
 BE6  plan-1  H02  0.020
 BE6  plan-1  H04  0.020
 BE6  plan-1  H05  0.020
 BE6  plan-2  C07  0.020
 BE6  plan-2  C08  0.020
 BE6  plan-2  C09  0.020
 BE6  plan-2  C10  0.020
 BE6  plan-2  C11  0.020
 BE6  plan-2  C12  0.020
 BE6  plan-2  F49  0.020
 BE6  plan-2  F52  0.020
 BE6  plan-2  H09  0.020
 BE6  plan-2  H10  0.020
 BE6  plan-2  H12  0.020
 BE6  plan-2  C13  0.020
 BE6  plan-3  C29  0.020
 BE6  plan-3  C30  0.020
 BE6  plan-3  C31  0.020
 BE6  plan-3  C32  0.020
 BE6  plan-3  C33  0.020
 BE6  plan-3  C34  0.020
 BE6  plan-3  C37  0.020
 BE6  plan-3  C38  0.020
 BE6  plan-3  H32  0.020
 BE6  plan-3  H33  0.020
 BE6  plan-3  H34  0.020
 BE6  plan-3  H37  0.020
 BE6  plan-4  C39  0.020
 BE6  plan-4  C40  0.020
 BE6  plan-4  C41  0.020
 BE6  plan-4  C42  0.020
 BE6  plan-4  C43  0.020
 BE6  plan-4  C44  0.020
 BE6  plan-4  C47  0.020
 BE6  plan-4  C48  0.020
 BE6  plan-4  H42  0.020
 BE6  plan-4  H43  0.020
 BE6  plan-4  H44  0.020
 BE6  plan-4  H47  0.020
 BE6  plan-5  C18  0.020
 BE6  plan-5  C19  0.020
 BE6  plan-5  O20  0.020
 BE6  plan-5  N21  0.020
 BE6  plan-5  C39  0.020
 BE6  plan-5  H21  0.020
 BE6  plan-6  C15  0.020
 BE6  plan-6  N28  0.020
 BE6  plan-6  C29  0.020
 BE6  plan-6  H28  0.020
 BE6  plan-6  C26  0.020
 BE6  plan-6  O27  0.020

