# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 15:10:40 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis[(2-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](OCc3ccccc3F)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4F)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
 BED  BED  '(2R,3R,4R,5R)-2,5-bis[(2-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 OK
;

data_comp_BED
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
 BED  C01   C  CR6   0  -0.167  -3.8419  -1.1289  -1.6021
 BED  C02   C  CR16  0  -0.288  -2.9737  -2.1665  -1.9260
 BED  C03   C  CR16  0  -0.249  -3.2174  -2.9900  -3.0189
 BED  C04   C  CR16  0  -0.257  -4.3397  -2.7903  -3.8083
 BED  C05   C  CR16  0  -0.405  -5.2236  -1.7623  -3.5057
 BED  C06   C  CR6   0   0.530  -4.9533  -0.9622  -2.4156
 BED  C07   C  CR6   0  -0.169   3.9468  -1.0998   1.3112
 BED  C08   C  CR6   0   0.531   5.2811  -1.0569   1.6884
 BED  C09   C  CR16  0  -0.404   5.7882  -1.7526   2.7656
 BED  C10   C  CR16  0  -0.254   4.9225  -2.5434   3.5101
 BED  C11   C  CR16  0  -0.254   3.5827  -2.6179   3.1604
 BED  C12   C  CR16  0  -0.294   3.1005  -1.8992   2.0729
 BED  O14   O  O2    0  -0.491   2.1081  -0.4828  -0.0480
 BED  C15   C  CH1   0  -0.048   1.5047   0.3927  -0.9473
 BED  C16   C  CH1   0  -0.029  -0.0170   0.3325  -0.7017
 BED  C17   C  CH1   0  -0.054  -0.3540   0.4932   0.7843
 BED  C18   C  CH1   0  -0.051  -1.8830   0.4613   1.0199
 BED  C19   C  C     0   0.521  -2.2513   0.1845   2.4896
 BED  O20   O  O     0  -0.478  -3.1218  -0.6210   2.7703
 BED  N21   N  NH1   0  -0.642  -1.5625   0.8966   3.3969
 BED  O22   O  O2    0  -0.493  -2.4414  -0.5345   0.2213
 BED  C23   C  CH2   0  -0.145  -3.6311  -0.1981  -0.4389
 BED  O24   O  OH1   0  -0.656   0.2077   1.6677   1.3338
 BED  O25   O  OH1   0  -0.647  -0.6927   1.2601  -1.5109
 BED  N28   N  NH1   0  -0.625   1.7261   0.9280  -3.3056
 BED  C29   C  CR15  0  -0.138   1.7027   0.6751  -4.7210
 BED  C30   C  CR56  0   0.111   0.3317   0.4513  -5.3185
 BED  C31   C  CR56  0   0.104   0.2924   0.9876  -6.6012
 BED  C32   C  CR16  0  -0.316  -0.7729  -0.1799  -4.7744
 BED  C33   C  CR16  0  -0.260  -1.9336  -0.2705  -5.5369
 BED  C34   C  CR16  0  -0.260  -1.9766   0.2624  -6.8207
 BED  C35   C  CR15  0   0.000   2.2398   1.8554  -5.5500
 BED  O36   O  OH1   0  -0.671   1.7471   3.0347  -4.9553
 BED  C37   C  CR16  0  -0.337  -0.8613   0.8966  -7.3623
 BED  C38   C  CH2   0  -0.517   1.6161   1.6188  -6.9338
 BED  C39   C  CR15  0  -0.138  -1.6825   0.7287   4.8177
 BED  C40   C  CR56  0   0.112  -0.3892   0.3571   5.5017
 BED  C41   C  CR56  0   0.104  -0.3490   0.9291   6.7685
 BED  C42   C  CR16  0  -0.327   0.6533  -0.4234   5.0355
 BED  C43   C  CR16  0  -0.258   1.7536  -0.6305   5.8630
 BED  C44   C  CR16  0  -0.257   1.7950  -0.0666   7.1331
 BED  C45   C  CR15  0   0.019  -2.1088   1.9984   5.5807
 BED  O46   O  OH1   0  -0.667  -1.4388   3.0804   4.9797
 BED  C47   C  CR16  0  -0.338   0.7415   0.7185   7.5953
 BED  C48   C  CH2   0  -0.529  -1.5987   1.7314   7.0052
 BED  F49   F  F     0  -0.314  -5.8083   0.0358  -2.1194
 BED  F50   F  F     0  -0.313   6.1159  -0.2904   0.9610
 BED  H2    H  HCR6  0   0.265  -2.0970  -2.3405  -1.3180
 BED  H3    H  HCR6  0   0.260  -2.5243  -3.7875  -3.2505
 BED  H4    H  HCR6  0   0.267  -4.5316  -3.4283  -4.6606
 BED  H5    H  HCR6  0   0.279  -6.1062  -1.5848  -4.1064
 BED  H9    H  HCR6  0   0.279   6.8383  -1.6764   3.0164
 BED  H10   H  HCR6  0   0.268   5.3006  -3.0976   4.3587
 BED  H11   H  HCR6  0   0.265   2.9060  -3.2392   3.7321
 BED  H12   H  HCR6  0   0.267   2.0529  -1.9700   1.8158
 BED  H131  H  HCH2  0   0.236   4.0435  -0.5936  -0.7684
 BED  H132  H  HCH2  0   0.234   3.7068   0.7686   0.2978
 BED  H15   H  HCH1  0   0.247   1.8603   1.4239  -0.7921
 BED  H16   H  HCH1  0   0.274  -0.3670  -0.6528  -1.0154
 BED  H17   H  HCH1  0   0.277   0.1044  -0.3370   1.3248
 BED  H18   H  HCH1  0   0.254  -2.2907   1.4500   0.7582
 BED  H21   H  HNH1  0   0.401  -0.8393   1.5165   3.0584
 BED  H231  H  HCH2  0   0.239  -4.4860  -0.2539   0.2461
 BED  H232  H  HCH2  0   0.234  -3.5852   0.8339  -0.8092
 BED  H24   H  HOH1  0   0.454  -0.2122   2.4446   0.9456
 BED  H25   H  HOH1  0   0.444  -0.3882   2.1532  -1.3164
 BED  H28   H  HNH1  0   0.392   1.4893   1.8629  -3.0125
 BED  H29   H  HCR5  0   0.284   2.3319  -0.1962  -4.9229
 BED  H32   H  HCR6  0   0.241  -0.7533  -0.5888  -3.7725
 BED  H33   H  HCR6  0   0.257  -2.8089  -0.7542  -5.1216
 BED  H34   H  HCR6  0   0.252  -2.8878   0.1927  -7.4012
 BED  H35   H  HCR5  0   0.240   3.3337   1.8544  -5.5828
 BED  H36   H  HOH1  0   0.462   2.2087   3.7871  -5.3368
 BED  H37   H  HCR6  0   0.247  -0.9049   1.3211  -8.3581
 BED  H381  H  HCH2  0   0.261   1.5372   2.5369  -7.5193
 BED  H382  H  HCH2  0   0.256   2.2384   0.9257  -7.5090
 BED  H39   H  HCR5  0   0.287  -2.4292  -0.0484   5.0016
 BED  H42   H  HCR6  0   0.238   0.6251  -0.8597   4.0434
 BED  H43   H  HCR6  0   0.252   2.5856  -1.2274   5.5116
 BED  H44   H  HCR6  0   0.254   2.6577  -0.2319   7.7659
 BED  H45   H  HCR5  0   0.229  -3.1955   2.1357   5.5521
 BED  H46   H  HOH1  0   0.456  -1.6405   3.8780   5.4783
 BED  H47   H  HCR6  0   0.249   0.7856   1.1645   8.5815
 BED  H481  H  HCH2  0   0.262  -1.4366   2.6489   7.5749
 BED  H482  H  HCH2  0   0.257  -2.3344   1.1388   7.5585
 BED  C26   C  C     0   0.516   1.7772  -0.0496  -2.3899
 BED  O27   O  O     0  -0.482   1.9855  -1.2223  -2.6547
 BED  C13   C  CH2   0  -0.143   3.4852  -0.2940   0.1281

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
 BED  C01  C02   aromatic  1.391  0.020  1.391
 BED  C01  C06   aromatic  1.387  0.020  1.387
 BED  C01  C23   single    1.505  0.020  1.505
 BED  C02  C03   aromatic  1.390  0.020  1.390
 BED  C02  H2    single    0.930  0.020  1.080
 BED  C03  C04   aromatic  1.387  0.020  1.387
 BED  C03  H3    single    0.930  0.020  1.080
 BED  C04  C05   aromatic  1.389  0.020  1.389
 BED  C04  H4    single    0.930  0.020  1.080
 BED  C05  C06   aromatic  1.379  0.020  1.379
 BED  C05  H5    single    0.930  0.020  1.080
 BED  C06  F49   single    1.347  0.020  1.347
 BED  C07  C08   aromatic  1.387  0.020  1.387
 BED  C07  C12   aromatic  1.391  0.020  1.391
 BED  C07  C13   single    1.504  0.020  1.504
 BED  C08  C09   aromatic  1.379  0.020  1.379
 BED  C08  F50   single    1.347  0.020  1.347
 BED  C09  C10   aromatic  1.389  0.020  1.389
 BED  C09  H9    single    0.930  0.020  1.080
 BED  C10  C11   aromatic  1.387  0.020  1.387
 BED  C10  H10   single    0.930  0.020  1.080
 BED  C11  C12   aromatic  1.390  0.020  1.390
 BED  C11  H11   single    0.930  0.020  1.080
 BED  C12  H12   single    0.930  0.020  1.080
 BED  C13  O14   single    1.401  0.020  1.401
 BED  C13  H131  single    0.970  0.020  1.090
 BED  C13  H132  single    0.970  0.020  1.090
 BED  O14  C15   single    1.393  0.020  1.393
 BED  C15  C16   single    1.543  0.020  1.543
 BED  C15  C26   single    1.533  0.020  1.533
 BED  C15  H15   single    0.970  0.020  1.090
 BED  C16  C17   single    1.532  0.020  1.532
 BED  C16  O25   single    1.404  0.020  1.404
 BED  C16  H16   single    0.970  0.020  1.090
 BED  C17  C18   single    1.547  0.020  1.547
 BED  C17  O24   single    1.413  0.020  1.413
 BED  C17  H17   single    0.970  0.020  1.090
 BED  C18  C19   single    1.540  0.020  1.540
 BED  C18  O22   single    1.393  0.020  1.393
 BED  C18  H18   single    0.970  0.020  1.090
 BED  C19  O20   double    1.219  0.020  1.219
 BED  C19  N21   single    1.343  0.020  1.343
 BED  N21  C39   single    1.436  0.020  1.436
 BED  N21  H21   single    0.860  0.020  1.020
 BED  O22  C23   single    1.402  0.020  1.402
 BED  C23  H231  single    0.970  0.020  1.090
 BED  C23  H232  single    0.970  0.020  1.090
 BED  O24  H24   single    0.850  0.020  0.980
 BED  O25  H25   single    0.850  0.020  0.980
 BED  C26  O27   double    1.220  0.020  1.220
 BED  C26  N28   single    1.340  0.020  1.340
 BED  N28  C29   single    1.438  0.020  1.438
 BED  N28  H28   single    0.860  0.020  1.020
 BED  C29  C30   single    1.512  0.020  1.512
 BED  C29  C35   single    1.539  0.020  1.539
 BED  C29  H29   single    0.970  0.020  1.090
 BED  C30  C31   aromatic  1.391  0.020  1.391
 BED  C30  C32   aromatic  1.384  0.020  1.384
 BED  C31  C37   aromatic  1.385  0.020  1.385
 BED  C31  C38   single    1.504  0.020  1.504
 BED  C32  C33   aromatic  1.392  0.020  1.392
 BED  C32  H32   single    0.930  0.020  1.080
 BED  C33  C34   aromatic  1.391  0.020  1.391
 BED  C33  H33   single    0.930  0.020  1.080
 BED  C34  C37   aromatic  1.393  0.020  1.393
 BED  C34  H34   single    0.930  0.020  1.080
 BED  C35  O36   single    1.410  0.020  1.410
 BED  C35  C38   single    1.536  0.020  1.536
 BED  C35  H35   single    0.970  0.020  1.090
 BED  O36  H36   single    0.850  0.020  0.980
 BED  C37  H37   single    0.930  0.020  1.080
 BED  C38  H381  single    0.970  0.020  1.090
 BED  C38  H382  single    0.970  0.020  1.090
 BED  C39  C40   single    1.510  0.020  1.510
 BED  C39  C45   single    1.541  0.020  1.541
 BED  C39  H39   single    0.970  0.020  1.090
 BED  C40  C41   aromatic  1.391  0.020  1.391
 BED  C40  C42   aromatic  1.383  0.020  1.383
 BED  C41  C47   aromatic  1.385  0.020  1.385
 BED  C41  C48   single    1.504  0.020  1.504
 BED  C42  C43   aromatic  1.392  0.020  1.392
 BED  C42  H42   single    0.930  0.020  1.080
 BED  C43  C44   aromatic  1.390  0.020  1.390
 BED  C43  H43   single    0.930  0.020  1.080
 BED  C44  C47   aromatic  1.393  0.020  1.393
 BED  C44  H44   single    0.930  0.020  1.080
 BED  C45  O46   single    1.407  0.020  1.407
 BED  C45  C48   single    1.536  0.020  1.536
 BED  C45  H45   single    0.970  0.020  1.090
 BED  O46  H46   single    0.850  0.020  0.980
 BED  C47  H47   single    0.930  0.020  1.080
 BED  C48  H481  single    0.970  0.020  1.090
 BED  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
 BED  C23   C01  C06   119.42  3.000
 BED  C23   C01  C02   123.64  3.000
 BED  C06   C01  C02   116.94  3.000
 BED  H2    C02  C03   119.28  3.000
 BED  H2    C02  C01   119.68  3.000
 BED  C03   C02  C01   121.04  3.000
 BED  H3    C03  C04   120.19  3.000
 BED  H3    C03  C02   119.53  3.000
 BED  C04   C03  C02   120.28  3.000
 BED  H4    C04  C05   119.69  3.000
 BED  H4    C04  C03   120.47  3.000
 BED  C05   C04  C03   119.84  3.000
 BED  H5    C05  C06   120.23  3.000
 BED  H5    C05  C04   121.29  3.000
 BED  C06   C05  C04   118.48  3.000
 BED  F49   C06  C05   118.64  3.000
 BED  F49   C06  C01   117.94  3.000
 BED  C05   C06  C01   123.42  3.000
 BED  C13   C07  C12   123.49  3.000
 BED  C13   C07  C08   119.50  3.000
 BED  C12   C07  C08   117.00  3.000
 BED  F50   C08  C09   118.76  3.000
 BED  F50   C08  C07   117.84  3.000
 BED  C09   C08  C07   123.40  3.000
 BED  H9    C09  C10   121.37  3.000
 BED  H9    C09  C08   120.15  3.000
 BED  C10   C09  C08   118.47  3.000
 BED  H10   C10  C11   120.53  3.000
 BED  H10   C10  C09   119.63  3.000
 BED  C11   C10  C09   119.84  3.000
 BED  H11   C11  C12   119.57  3.000
 BED  H11   C11  C10   120.12  3.000
 BED  C12   C11  C10   120.32  3.000
 BED  H12   C12  C11   119.24  3.000
 BED  H12   C12  C07   119.80  3.000
 BED  C11   C12  C07   120.96  3.000
 BED  C15   O14  C13   114.98  3.000
 BED  H15   C15  C26   110.19  3.000
 BED  H15   C15  C16   109.41  3.000
 BED  C26   C15  C16   108.29  3.000
 BED  H15   C15  O14   110.95  3.000
 BED  C26   C15  O14   110.44  3.000
 BED  C16   C15  O14   107.46  3.000
 BED  H16   C16  O25   106.04  3.000
 BED  H16   C16  C17   107.63  3.000
 BED  O25   C16  C17   112.57  3.000
 BED  H16   C16  C15   107.80  3.000
 BED  O25   C16  C15   110.93  3.000
 BED  C17   C16  C15   111.55  3.000
 BED  H17   C17  O24   105.82  3.000
 BED  H17   C17  C18   108.90  3.000
 BED  O24   C17  C18   110.53  3.000
 BED  H17   C17  C16   107.94  3.000
 BED  O24   C17  C16   112.14  3.000
 BED  C18   C17  C16   111.28  3.000
 BED  H18   C18  O22   110.93  3.000
 BED  H18   C18  C19   107.43  3.000
 BED  O22   C18  C19   108.83  3.000
 BED  H18   C18  C17   108.13  3.000
 BED  O22   C18  C17   108.88  3.000
 BED  C19   C18  C17   112.66  3.000
 BED  N21   C19  O20   124.12  3.000
 BED  N21   C19  C18   115.25  3.000
 BED  O20   C19  C18   120.62  3.000
 BED  H21   N21  C39   117.57  3.000
 BED  H21   N21  C19   117.76  3.000
 BED  C39   N21  C19   124.30  3.000
 BED  C23   O22  C18   116.02  3.000
 BED  H232  C23  H231  106.92  3.000
 BED  H232  C23  O22   110.44  3.000
 BED  H231  C23  O22   110.81  3.000
 BED  H232  C23  C01   109.07  3.000
 BED  H231  C23  C01   110.01  3.000
 BED  O22   C23  C01   109.55  3.000
 BED  H24   O24  C17   109.86  3.000
 BED  H25   O25  C16   110.11  3.000
 BED  H28   N28  C29   116.45  3.000
 BED  H28   N28  C26   119.12  3.000
 BED  C29   N28  C26   123.01  3.000
 BED  H29   C29  C35   108.10  3.000
 BED  H29   C29  C30   109.32  3.000
 BED  C35   C29  C30   102.54  3.000
 BED  H29   C29  N28   108.21  3.000
 BED  C35   C29  N28   112.93  3.000
 BED  C30   C29  N28   115.45  3.000
 BED  C32   C30  C31   121.07  3.000
 BED  C32   C30  C29   129.48  3.000
 BED  C31   C30  C29   109.45  3.000
 BED  C38   C31  C37   129.73  3.000
 BED  C38   C31  C30   109.94  3.000
 BED  C37   C31  C30   120.33  3.000
 BED  H32   C32  C33   119.85  3.000
 BED  H32   C32  C30   121.46  3.000
 BED  C33   C32  C30   118.68  3.000
 BED  H33   C33  C34   120.02  3.000
 BED  H33   C33  C32   119.54  3.000
 BED  C34   C33  C32   120.44  3.000
 BED  H34   C34  C37   119.66  3.000
 BED  H34   C34  C33   119.75  3.000
 BED  C37   C34  C33   120.58  3.000
 BED  H35   C35  C38   112.25  3.000
 BED  H35   C35  O36   111.27  3.000
 BED  C38   C35  O36   111.52  3.000
 BED  H35   C35  C29   111.37  3.000
 BED  C38   C35  C29   103.03  3.000
 BED  O36   C35  C29   107.00  3.000
 BED  H36   O36  C35   108.63  3.000
 BED  H37   C37  C34   120.25  3.000
 BED  H37   C37  C31   120.85  3.000
 BED  C34   C37  C31   118.90  3.000
 BED  H382  C38  H381  106.96  3.000
 BED  H382  C38  C35   109.87  3.000
 BED  H381  C38  C35   112.52  3.000
 BED  H382  C38  C31   110.54  3.000
 BED  H381  C38  C31   114.08  3.000
 BED  C35   C38  C31   102.87  3.000
 BED  H39   C39  C45   108.26  3.000
 BED  H39   C39  C40   109.51  3.000
 BED  C45   C39  C40   102.44  3.000
 BED  H39   C39  N21   107.86  3.000
 BED  C45   C39  N21   114.62  3.000
 BED  C40   C39  N21   113.93  3.000
 BED  C42   C40  C41   121.16  3.000
 BED  C42   C40  C39   129.19  3.000
 BED  C41   C40  C39   109.65  3.000
 BED  C48   C41  C47   129.91  3.000
 BED  C48   C41  C40   109.80  3.000
 BED  C47   C41  C40   120.28  3.000
 BED  H42   C42  C43   120.30  3.000
 BED  H42   C42  C40   121.06  3.000
 BED  C43   C42  C40   118.64  3.000
 BED  H43   C43  C44   119.82  3.000
 BED  H43   C43  C42   119.77  3.000
 BED  C44   C43  C42   120.41  3.000
 BED  H44   C44  C47   119.66  3.000
 BED  H44   C44  C43   119.72  3.000
 BED  C47   C44  C43   120.61  3.000
 BED  H45   C45  C48   112.04  3.000
 BED  H45   C45  O46   111.39  3.000
 BED  C48   C45  O46   111.81  3.000
 BED  H45   C45  C39   111.38  3.000
 BED  C48   C45  C39   102.94  3.000
 BED  O46   C45  C39   106.87  3.000
 BED  H46   O46  C45   108.44  3.000
 BED  H47   C47  C44   120.22  3.000
 BED  H47   C47  C41   120.87  3.000
 BED  C44   C47  C41   118.90  3.000
 BED  H482  C48  H481  106.91  3.000
 BED  H482  C48  C45   109.85  3.000
 BED  H481  C48  C45   112.76  3.000
 BED  H482  C48  C41   110.44  3.000
 BED  H481  C48  C41   114.02  3.000
 BED  C45   C48  C41   102.87  3.000
 BED  N28   C26  O27   123.99  3.000
 BED  N28   C26  C15   115.19  3.000
 BED  O27   C26  C15   120.78  3.000
 BED  H132  C13  H131  106.71  3.000
 BED  H132  C13  O14   110.36  3.000
 BED  H131  C13  O14   111.12  3.000
 BED  H132  C13  C07   109.56  3.000
 BED  H131  C13  C07   109.89  3.000
 BED  O14   C13  C07   109.17  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
 BED  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 BED  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 BED  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 BED  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 BED  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 BED  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 BED  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 BED  CONST_08  C10  C11  C12  C07     0.00   0.0  0
 BED  CONST_09  C11  C12  C07  C08     0.00   0.0  0
 BED  CONST_10  C11  C10  C09  C08     0.00   0.0  0
 BED  CONST_11  C12  C07  C08  C09     0.00   0.0  0
 BED  CONST_12  C12  C11  C10  C09     0.00   0.0  0
 BED  CONST_13  C34  C37  C31  C30     0.00   0.0  0
 BED  CONST_14  C34  C33  C32  C30     0.00   0.0  0
 BED  CONST_15  C33  C32  C30  C31     0.00   0.0  0
 BED  CONST_16  C33  C34  C37  C31     0.00   0.0  0
 BED  CONST_17  C37  C31  C30  C32     0.00   0.0  0
 BED  CONST_18  C37  C34  C33  C32     0.00   0.0  0
 BED  CONST_19  C44  C47  C41  C40     0.00   0.0  0
 BED  CONST_20  C44  C43  C42  C40     0.00   0.0  0
 BED  CONST_21  C43  C42  C40  C41     0.00   0.0  0
 BED  CONST_22  C43  C44  C47  C41     0.00   0.0  0
 BED  CONST_23  C47  C41  C40  C42     0.00   0.0  0
 BED  CONST_24  C47  C44  C43  C42     0.00   0.0  0
 BED  CONST_25  F49  C06  C01  C02   180.00   0.0  0
 BED  CONST_26  C23  C01  C02  C03   180.00   0.0  0
 BED  CONST_27  F49  C06  C05  C04   180.00   0.0  0
 BED  CONST_28  C23  C01  C06  C05   180.00   0.0  0
 BED  CONST_29  C13  C07  C08  C09   180.00   0.0  0
 BED  CONST_30  F50  C08  C09  C10   180.00   0.0  0
 BED  CONST_31  C13  C07  C12  C11   180.00   0.0  0
 BED  CONST_32  F50  C08  C07  C12   180.00   0.0  0
 BED  CONST_33  H3   C03  C02  C01   180.00   0.0  0
 BED  CONST_34  H5   C05  C06  C01   180.00   0.0  0
 BED  CONST_35  H4   C04  C03  C02   180.00   0.0  0
 BED  CONST_36  H2   C02  C03  C04   180.00   0.0  0
 BED  CONST_37  H9   C09  C08  C07   180.00   0.0  0
 BED  CONST_38  H11  C11  C12  C07   180.00   0.0  0
 BED  CONST_39  H12  C12  C07  C08   180.00   0.0  0
 BED  CONST_40  H10  C10  C09  C08   180.00   0.0  0
 BED  CONST_41  H32  C32  C30  C29     0.00   0.0  0
 BED  CONST_42  H37  C37  C31  C30   180.00   0.0  0
 BED  CONST_43  H33  C33  C32  C30   180.00   0.0  0
 BED  CONST_44  H34  C34  C37  C31   180.00   0.0  0
 BED  CONST_45  H42  C42  C40  C39     0.00   0.0  0
 BED  CONST_46  H47  C47  C41  C40   180.00   0.0  0
 BED  CONST_47  H43  C43  C42  C40   180.00   0.0  0
 BED  CONST_48  H44  C44  C47  C41   180.00   0.0  0
 BED  CONST_49  C29  N28  C26  C15   180.00   0.0  0
 BED  CONST_50  C39  N21  C19  C18   180.00   0.0  0
 BED  CONST_51  C39  N21  C19  O20     0.00   0.0  0
 BED  CONST_52  C29  N28  C26  O27     0.00   0.0  0
 BED  CONST_53  H28  N28  C26  C15     0.00   0.0  0
 BED  CONST_54  H21  N21  C19  C18     0.00   0.0  0
 BED  Var_01    C35  C38  C31  C30   -20.43  30.0  1
 BED  Var_02    C45  C48  C41  C40   -20.67  30.0  1
 BED  Var_03    O22  C23  C01  C02     0.91  30.0  2
 BED  Var_04    O14  C13  C07  C08  -179.28  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
 BED  chir_01  C15  O14  C16  C26  positiv
 BED  chir_02  C16  O25  C15  C17  negativ
 BED  chir_03  C17  O24  C18  C16  negativ
 BED  chir_04  C18  O22  C17  C19  positiv
 BED  chir_05  C29  N28  C30  C35  negativ
 BED  chir_06  C35  O36  C29  C38  negativ
 BED  chir_07  C39  N21  C40  C45  negativ
 BED  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
 BED  plan-1  C01  0.020
 BED  plan-1  C02  0.020
 BED  plan-1  C03  0.020
 BED  plan-1  C04  0.020
 BED  plan-1  C05  0.020
 BED  plan-1  C06  0.020
 BED  plan-1  C23  0.020
 BED  plan-1  F49  0.020
 BED  plan-1  H2   0.020
 BED  plan-1  H3   0.020
 BED  plan-1  H4   0.020
 BED  plan-1  H5   0.020
 BED  plan-2  C07  0.020
 BED  plan-2  C08  0.020
 BED  plan-2  C09  0.020
 BED  plan-2  C10  0.020
 BED  plan-2  C11  0.020
 BED  plan-2  C12  0.020
 BED  plan-2  F50  0.020
 BED  plan-2  H9   0.020
 BED  plan-2  H10  0.020
 BED  plan-2  H11  0.020
 BED  plan-2  H12  0.020
 BED  plan-2  C13  0.020
 BED  plan-3  C29  0.020
 BED  plan-3  C30  0.020
 BED  plan-3  C31  0.020
 BED  plan-3  C32  0.020
 BED  plan-3  C33  0.020
 BED  plan-3  C34  0.020
 BED  plan-3  C37  0.020
 BED  plan-3  C38  0.020
 BED  plan-3  H32  0.020
 BED  plan-3  H33  0.020
 BED  plan-3  H34  0.020
 BED  plan-3  H37  0.020
 BED  plan-4  C39  0.020
 BED  plan-4  C40  0.020
 BED  plan-4  C41  0.020
 BED  plan-4  C42  0.020
 BED  plan-4  C43  0.020
 BED  plan-4  C44  0.020
 BED  plan-4  C47  0.020
 BED  plan-4  C48  0.020
 BED  plan-4  H42  0.020
 BED  plan-4  H43  0.020
 BED  plan-4  H44  0.020
 BED  plan-4  H47  0.020
 BED  plan-5  C18  0.020
 BED  plan-5  C19  0.020
 BED  plan-5  O20  0.020
 BED  plan-5  N21  0.020
 BED  plan-5  C39  0.020
 BED  plan-5  H21  0.020
 BED  plan-6  C15  0.020
 BED  plan-6  N28  0.020
 BED  plan-6  C29  0.020
 BED  plan-6  H28  0.020
 BED  plan-6  C26  0.020
 BED  plan-6  O27  0.020

