# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 10:48:46 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis(benzyloxy)-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](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)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
 BEB  BEB  '(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)'  ligand  88  48  .  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_BEB
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
 BEB  C23   C  CR6   0   0.090  -0.5238   4.0405   1.6730
 BEB  C24   C  CR16  0  -0.308  -0.3916   5.0166   2.6523
 BEB  C25   C  CR16  0  -0.241  -1.5154   5.5617   3.2643
 BEB  C26   C  CR16  0  -0.263  -2.7819   5.1264   2.9040
 BEB  C27   C  CR16  0  -0.243  -2.9225   4.1474   1.9254
 BEB  C28   C  CR16  0  -0.297  -1.8013   3.6094   1.3140
 BEB  C33   C  CR6   0   0.080   0.3128  -4.2973   2.2815
 BEB  C34   C  CR16  0  -0.309  -0.0042  -5.2143   3.2760
 BEB  C35   C  CR16  0  -0.241   0.9900  -5.7497   4.0875
 BEB  C36   C  CR16  0  -0.266   2.3107  -5.3631   3.9141
 BEB  C37   C  CR16  0  -0.242   2.6352  -4.4432   2.9224
 BEB  C38   C  CR16  0  -0.289   1.6431  -3.9150   2.1111
 BEB  O31   O  O2    0  -0.484  -0.6657  -2.3171   1.4388
 BEB  C9    C  CH1   0  -0.063  -1.2443  -1.6543   0.3585
 BEB  C7    C  CH1   0  -0.024  -0.7210  -0.2085   0.3647
 BEB  C5    C  CH1   0  -0.017   0.8127  -0.1597   0.4141
 BEB  C4    C  CH1   0  -0.078   1.3221   1.2811   0.2733
 BEB  C2    C  C     0   0.538   2.8390   1.2892   0.4759
 BEB  O3    O  O     0  -0.487   3.3213   1.1137   1.5830
 BEB  N1    N  NH1   0  -0.631   3.5542   1.4822  -0.6423
 BEB  O21   O  O2    0  -0.486   0.6881   2.0537   1.2465
 BEB  C22   C  CH2   0  -0.219   0.6779   3.4454   0.9972
 BEB  O6    O  OH1   0  -0.656   1.4368  -0.9916  -0.5352
 BEB  O8    O  OH1   0  -0.654  -1.2708   0.5130  -0.7107
 BEB  N12   N  NH1   0  -0.633  -3.4525  -1.7451  -0.6477
 BEB  C51   C  CR15  0  -0.134  -4.8757  -1.5651  -0.7397
 BEB  C52   C  CR56  0   0.112  -5.3395  -0.1603  -1.0492
 BEB  C57   C  CR56  0   0.106  -6.4850  -0.2137  -1.8356
 BEB  C53   C  CR16  0  -0.323  -4.8051   1.0503  -0.6449
 BEB  C54   C  CR16  0  -0.263  -5.4409   2.2240  -1.0393
 BEB  C55   C  CR16  0  -0.255  -6.5909   2.1757  -1.8198
 BEB  C59   C  CR15  0   0.002  -5.5185  -2.3877  -1.8699
 BEB  O60   O  OH1   0  -0.671  -4.6502  -2.3125  -2.9774
 BEB  C56   C  CR16  0  -0.337  -7.1207   0.9537  -2.2255
 BEB  C58   C  CH2   0  -0.520  -6.8377  -1.6451  -2.1322
 BEB  C41   C  CR15  0  -0.140   4.9861   1.3982  -0.7098
 BEB  C42   C  CR56  0   0.107   5.5088   0.2761  -1.5727
 BEB  C47   C  CR56  0   0.105   6.6939   0.6718  -2.1828
 BEB  C43   C  CR16  0  -0.329   4.9828  -0.9871  -1.7738
 BEB  C44   C  CR16  0  -0.263   5.6685  -1.8670  -2.6072
 BEB  C45   C  CR16  0  -0.256   6.8550  -1.4775  -3.2191
 BEB  C49   C  CR15  0   0.015   5.6718   2.6371  -1.3171
 BEB  O50   O  OH1   0  -0.670   4.8766   3.0584  -2.3998
 BEB  C46   C  CR16  0  -0.338   7.3771  -0.2032  -3.0104
 BEB  C48   C  CH2   0  -0.525   7.0265   2.0835  -1.7853
 BEB  H24   H  HCR6  0   0.254   0.5957   5.3559   2.9430
 BEB  H25   H  HCR6  0   0.257  -1.3998   6.3218   4.0259
 BEB  H26   H  HCR6  0   0.258  -3.6577   5.5459   3.3819
 BEB  H27   H  HCR6  0   0.251  -3.9107   3.8073   1.6416
 BEB  H28   H  HCR6  0   0.256  -1.9143   2.8523   0.5461
 BEB  H34   H  HCR6  0   0.253  -1.0355  -5.5130   3.4229
 BEB  H35   H  HCR6  0   0.256   0.7297  -6.4613   4.8606
 BEB  H36   H  HCR6  0   0.256   3.0850  -5.7730   4.5497
 BEB  H37   H  HCR6  0   0.256   3.6643  -4.1382   2.7821
 BEB  H38   H  HCR6  0   0.253   1.9023  -3.2033   1.3358
 BEB  H321  H  HCH2  0   0.230  -1.7396  -4.0787   1.6931
 BEB  H322  H  HCH2  0   0.227  -0.5868  -4.0733   0.3570
 BEB  H9    H  HCH1  0   0.240  -0.9603  -2.1349  -0.5909
 BEB  H7    H  HCH1  0   0.268  -1.0899   0.2810   1.2684
 BEB  H5    H  HCH1  0   0.267   1.1225  -0.5386   1.3903
 BEB  H4    H  HCH1  0   0.240   1.0740   1.6520  -0.7335
 BEB  HN1   H  HNH1  0   0.400   3.0625   1.6604  -1.5037
 BEB  H221  H  HCH2  0   0.232   1.5983   3.9183   1.3593
 BEB  H222  H  HCH2  0   0.228   0.6196   3.6339  -0.0822
 BEB  HO6   H  HOH1  0   0.445   1.3061  -0.6441  -1.4242
 BEB  HO8   H  HOH1  0   0.445  -1.0550   0.0854  -1.5464
 BEB  H12   H  HNH1  0   0.397  -2.9481  -1.8611  -1.5131
 BEB  H51   H  HCR5  0   0.284  -5.3207  -1.8852   0.2069
 BEB  H53   H  HCR6  0   0.247  -3.9040   1.0910  -0.0460
 BEB  H54   H  HCR6  0   0.249  -5.0342   3.1836  -0.7453
 BEB  H55   H  HCR6  0   0.254  -7.0733   3.0971  -2.1199
 BEB  H59   H  HCR5  0   0.239  -5.6831  -3.4258  -1.5635
 BEB  H60   H  HOH1  0   0.461  -4.9719  -2.9067  -3.6618
 BEB  H56   H  HCR6  0   0.248  -8.0095   0.9226  -2.8443
 BEB  H581  H  HCH2  0   0.262  -7.2141  -1.8099  -3.1437
 BEB  H582  H  HCH2  0   0.257  -7.6094  -2.0023  -1.4428
 BEB  H41   H  HCR5  0   0.288   5.3549   1.2698   0.3112
 BEB  H43   H  HCR6  0   0.249   4.0507  -1.2823  -1.3061
 BEB  H44   H  HCR6  0   0.253   5.2735  -2.8590  -2.7848
 BEB  H45   H  HCR6  0   0.253   7.3733  -2.1688  -3.8712
 BEB  H49   H  HCR5  0   0.233   5.7865   3.4325  -0.5731
 BEB  H50   H  HOH1  0   0.458   5.2664   3.8541  -2.7744
 BEB  H46   H  HCR6  0   0.249   8.2979   0.0961  -3.4964
 BEB  H481  H  HCH2  0   0.262   7.4715   2.6793  -2.5848
 BEB  H482  H  HCH2  0   0.256   7.7358   2.0868  -0.9515
 BEB  C10   C  C     0   0.529  -2.7691  -1.6168   0.4977
 BEB  O11   O  O     0  -0.489  -3.2908  -1.4541   1.5894
 BEB  C32   C  CH2   0  -0.211  -0.7479  -3.7253   1.3862

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
 BEB  C23  C24   aromatic  1.389  0.020  1.389
 BEB  C23  C28   aromatic  1.395  0.020  1.395
 BEB  C23  C22   single    1.502  0.020  1.502
 BEB  C24  C25   aromatic  1.391  0.020  1.391
 BEB  C24  H24   single    0.930  0.020  1.080
 BEB  C25  C26   aromatic  1.387  0.020  1.387
 BEB  C25  H25   single    0.930  0.020  1.080
 BEB  C26  C27   aromatic  1.391  0.020  1.391
 BEB  C26  H26   single    0.930  0.020  1.080
 BEB  C27  C28   aromatic  1.386  0.020  1.386
 BEB  C27  H27   single    0.930  0.020  1.080
 BEB  C28  H28   single    0.930  0.020  1.080
 BEB  C33  C34   aromatic  1.389  0.020  1.389
 BEB  C33  C38   aromatic  1.395  0.020  1.395
 BEB  C33  C32   single    1.501  0.020  1.501
 BEB  C34  C35   aromatic  1.391  0.020  1.391
 BEB  C34  H34   single    0.930  0.020  1.080
 BEB  C35  C36   aromatic  1.387  0.020  1.387
 BEB  C35  H35   single    0.930  0.020  1.080
 BEB  C36  C37   aromatic  1.391  0.020  1.391
 BEB  C36  H36   single    0.930  0.020  1.080
 BEB  C37  C38   aromatic  1.386  0.020  1.386
 BEB  C37  H37   single    0.930  0.020  1.080
 BEB  C38  H38   single    0.930  0.020  1.080
 BEB  C32  O31   single    1.412  0.020  1.412
 BEB  C32  H321  single    0.970  0.020  1.090
 BEB  C32  H322  single    0.970  0.020  1.090
 BEB  O31  C9    single    1.393  0.020  1.393
 BEB  C9   C7    single    1.538  0.020  1.538
 BEB  C9   C10   single    1.532  0.020  1.532
 BEB  C9   H9    single    0.970  0.020  1.090
 BEB  C7   C5    single    1.535  0.020  1.535
 BEB  C7   O8    single    1.407  0.020  1.407
 BEB  C7   H7    single    0.970  0.020  1.090
 BEB  C5   C4    single    1.535  0.020  1.535
 BEB  C5   O6    single    1.408  0.020  1.408
 BEB  C5   H5    single    0.970  0.020  1.090
 BEB  C4   C2    single    1.530  0.020  1.530
 BEB  C4   O21   single    1.395  0.020  1.395
 BEB  C4   H4    single    0.970  0.020  1.090
 BEB  C2   O3    double    1.220  0.020  1.220
 BEB  C2   N1    single    1.341  0.020  1.341
 BEB  N1   C41   single    1.436  0.020  1.436
 BEB  N1   HN1   single    0.860  0.020  1.020
 BEB  O21  C22   single    1.414  0.020  1.414
 BEB  C22  H221  single    0.970  0.020  1.090
 BEB  C22  H222  single    0.970  0.020  1.090
 BEB  O6   HO6   single    0.850  0.020  0.980
 BEB  O8   HO8   single    0.850  0.020  0.980
 BEB  C10  O11   double    1.221  0.020  1.221
 BEB  C10  N12   single    1.340  0.020  1.340
 BEB  N12  C51   single    1.437  0.020  1.437
 BEB  N12  H12   single    0.860  0.020  1.020
 BEB  C51  C52   single    1.511  0.020  1.511
 BEB  C51  C59   single    1.539  0.020  1.539
 BEB  C51  H51   single    0.970  0.020  1.090
 BEB  C52  C57   aromatic  1.390  0.020  1.390
 BEB  C52  C53   aromatic  1.384  0.020  1.384
 BEB  C57  C56   aromatic  1.385  0.020  1.385
 BEB  C57  C58   single    1.504  0.020  1.504
 BEB  C53  C54   aromatic  1.392  0.020  1.392
 BEB  C53  H53   single    0.930  0.020  1.080
 BEB  C54  C55   aromatic  1.391  0.020  1.391
 BEB  C54  H54   single    0.930  0.020  1.080
 BEB  C55  C56   aromatic  1.392  0.020  1.392
 BEB  C55  H55   single    0.930  0.020  1.080
 BEB  C59  O60   single    1.409  0.020  1.409
 BEB  C59  C58   single    1.536  0.020  1.536
 BEB  C59  H59   single    0.970  0.020  1.090
 BEB  O60  H60   single    0.850  0.020  0.980
 BEB  C56  H56   single    0.930  0.020  1.080
 BEB  C58  H581  single    0.970  0.020  1.090
 BEB  C58  H582  single    0.970  0.020  1.090
 BEB  C41  C42   single    1.509  0.020  1.509
 BEB  C41  C49   single    1.541  0.020  1.541
 BEB  C41  H41   single    0.970  0.020  1.090
 BEB  C42  C47   aromatic  1.390  0.020  1.390
 BEB  C42  C43   aromatic  1.383  0.020  1.383
 BEB  C47  C46   aromatic  1.385  0.020  1.385
 BEB  C47  C48   single    1.504  0.020  1.504
 BEB  C43  C44   aromatic  1.392  0.020  1.392
 BEB  C43  H43   single    0.930  0.020  1.080
 BEB  C44  C45   aromatic  1.391  0.020  1.391
 BEB  C44  H44   single    0.930  0.020  1.080
 BEB  C45  C46   aromatic  1.393  0.020  1.393
 BEB  C45  H45   single    0.930  0.020  1.080
 BEB  C49  O50   single    1.408  0.020  1.408
 BEB  C49  C48   single    1.537  0.020  1.537
 BEB  C49  H49   single    0.970  0.020  1.090
 BEB  O50  H50   single    0.850  0.020  0.980
 BEB  C46  H46   single    0.930  0.020  1.080
 BEB  C48  H481  single    0.970  0.020  1.090
 BEB  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
 BEB  C22   C23  C28   119.63  3.000
 BEB  C22   C23  C24   121.31  3.000
 BEB  C28   C23  C24   119.06  3.000
 BEB  H24   C24  C25   119.70  3.000
 BEB  H24   C24  C23   119.73  3.000
 BEB  C25   C24  C23   120.58  3.000
 BEB  H25   C25  C26   120.06  3.000
 BEB  H25   C25  C24   119.90  3.000
 BEB  C26   C25  C24   120.04  3.000
 BEB  H26   C26  C27   120.10  3.000
 BEB  H26   C26  C25   120.17  3.000
 BEB  C27   C26  C25   119.73  3.000
 BEB  H27   C27  C28   120.05  3.000
 BEB  H27   C27  C26   119.83  3.000
 BEB  C28   C27  C26   120.12  3.000
 BEB  H28   C28  C27   119.95  3.000
 BEB  H28   C28  C23   119.57  3.000
 BEB  C27   C28  C23   120.48  3.000
 BEB  C32   C33  C38   119.78  3.000
 BEB  C32   C33  C34   121.14  3.000
 BEB  C38   C33  C34   119.08  3.000
 BEB  H34   C34  C35   119.68  3.000
 BEB  H34   C34  C33   119.74  3.000
 BEB  C35   C34  C33   120.58  3.000
 BEB  H35   C35  C36   120.10  3.000
 BEB  H35   C35  C34   119.87  3.000
 BEB  C36   C35  C34   120.03  3.000
 BEB  H36   C36  C37   120.15  3.000
 BEB  H36   C36  C35   120.14  3.000
 BEB  C37   C36  C35   119.71  3.000
 BEB  H37   C37  C38   119.81  3.000
 BEB  H37   C37  C36   120.04  3.000
 BEB  C38   C37  C36   120.15  3.000
 BEB  H38   C38  C37   119.85  3.000
 BEB  H38   C38  C33   119.70  3.000
 BEB  C37   C38  C33   120.45  3.000
 BEB  C9    O31  C32   114.93  3.000
 BEB  H9    C9   C10   110.22  3.000
 BEB  H9    C9   C7    109.03  3.000
 BEB  C10   C9   C7    108.39  3.000
 BEB  H9    C9   O31   110.71  3.000
 BEB  C10   C9   O31   110.77  3.000
 BEB  C7    C9   O31   107.63  3.000
 BEB  H7    C7   O8    105.71  3.000
 BEB  H7    C7   C5    107.25  3.000
 BEB  O8    C7   C5    113.50  3.000
 BEB  H7    C7   C9    108.05  3.000
 BEB  O8    C7   C9    110.25  3.000
 BEB  C5    C7   C9    111.72  3.000
 BEB  H5    C5   O6    105.78  3.000
 BEB  H5    C5   C4    108.28  3.000
 BEB  O6    C5   C4    110.22  3.000
 BEB  H5    C5   C7    107.53  3.000
 BEB  O6    C5   C7    113.72  3.000
 BEB  C4    C5   C7    111.01  3.000
 BEB  H4    C4   O21   110.41  3.000
 BEB  H4    C4   C2    110.04  3.000
 BEB  O21   C4   C2    110.80  3.000
 BEB  H4    C4   C5    108.99  3.000
 BEB  O21   C4   C5    107.76  3.000
 BEB  C2    C4   C5    108.77  3.000
 BEB  N1    C2   O3    124.49  3.000
 BEB  N1    C2   C4    114.76  3.000
 BEB  O3    C2   C4    120.74  3.000
 BEB  HN1   N1   C41   117.17  3.000
 BEB  HN1   N1   C2    118.55  3.000
 BEB  C41   N1   C2    124.23  3.000
 BEB  C22   O21  C4    115.18  3.000
 BEB  H222  C22  H221  107.18  3.000
 BEB  H222  C22  O21   110.05  3.000
 BEB  H221  C22  O21   111.12  3.000
 BEB  H222  C22  C23   109.39  3.000
 BEB  H221  C22  C23   110.63  3.000
 BEB  O21   C22  C23   108.45  3.000
 BEB  HO6   O6   C5    110.42  3.000
 BEB  HO8   O8   C7    110.36  3.000
 BEB  H12   N12  C51   117.05  3.000
 BEB  H12   N12  C10   119.31  3.000
 BEB  C51   N12  C10   123.20  3.000
 BEB  H51   C51  C59   108.01  3.000
 BEB  H51   C51  C52   108.92  3.000
 BEB  C59   C51  C52   102.61  3.000
 BEB  H51   C51  N12   108.11  3.000
 BEB  C59   C51  N12   113.19  3.000
 BEB  C52   C51  N12   115.68  3.000
 BEB  C53   C52  C57   121.14  3.000
 BEB  C53   C52  C51   129.41  3.000
 BEB  C57   C52  C51   109.44  3.000
 BEB  C58   C57  C56   129.72  3.000
 BEB  C58   C57  C52   109.96  3.000
 BEB  C56   C57  C52   120.32  3.000
 BEB  H53   C53  C54   120.34  3.000
 BEB  H53   C53  C52   121.06  3.000
 BEB  C54   C53  C52   118.59  3.000
 BEB  H54   C54  C55   119.59  3.000
 BEB  H54   C54  C53   119.92  3.000
 BEB  C55   C54  C53   120.49  3.000
 BEB  H55   C55  C56   119.79  3.000
 BEB  H55   C55  C54   119.63  3.000
 BEB  C56   C55  C54   120.58  3.000
 BEB  H59   C59  C58   112.15  3.000
 BEB  H59   C59  O60   111.29  3.000
 BEB  C58   C59  O60   111.66  3.000
 BEB  H59   C59  C51   111.36  3.000
 BEB  C58   C59  C51   103.05  3.000
 BEB  O60   C59  C51   106.93  3.000
 BEB  H60   O60  C59   108.67  3.000
 BEB  H56   C56  C55   120.25  3.000
 BEB  H56   C56  C57   120.86  3.000
 BEB  C55   C56  C57   118.88  3.000
 BEB  H582  C58  H581  106.93  3.000
 BEB  H582  C58  C59   109.88  3.000
 BEB  H581  C58  C59   112.41  3.000
 BEB  H582  C58  C57   110.59  3.000
 BEB  H581  C58  C57   114.03  3.000
 BEB  C59   C58  C57   103.00  3.000
 BEB  H41   C41  C49   108.20  3.000
 BEB  H41   C41  C42   109.26  3.000
 BEB  C49   C41  C42   102.62  3.000
 BEB  H41   C41  N1    107.42  3.000
 BEB  C49   C41  N1    114.54  3.000
 BEB  C42   C41  N1    114.57  3.000
 BEB  C43   C42  C47   121.35  3.000
 BEB  C43   C42  C41   129.09  3.000
 BEB  C47   C42  C41   109.55  3.000
 BEB  C48   C47  C46   129.95  3.000
 BEB  C48   C47  C42   109.86  3.000
 BEB  C46   C47  C42   120.20  3.000
 BEB  H43   C43  C44   120.64  3.000
 BEB  H43   C43  C42   120.87  3.000
 BEB  C44   C43  C42   118.48  3.000
 BEB  H44   C44  C45   119.72  3.000
 BEB  H44   C44  C43   119.84  3.000
 BEB  C45   C44  C43   120.44  3.000
 BEB  H45   C45  C46   119.67  3.000
 BEB  H45   C45  C44   119.66  3.000
 BEB  C46   C45  C44   120.67  3.000
 BEB  H49   C49  C48   112.10  3.000
 BEB  H49   C49  O50   111.36  3.000
 BEB  C48   C49  O50   111.80  3.000
 BEB  H49   C49  C41   111.28  3.000
 BEB  C48   C49  C41   102.87  3.000
 BEB  O50   C49  C41   107.00  3.000
 BEB  H50   O50  C49   108.55  3.000
 BEB  H46   C46  C45   120.27  3.000
 BEB  H46   C46  C47   120.86  3.000
 BEB  C45   C46  C47   118.87  3.000
 BEB  H482  C48  H481  106.98  3.000
 BEB  H482  C48  C49   109.76  3.000
 BEB  H481  C48  C49   112.70  3.000
 BEB  H482  C48  C47   110.33  3.000
 BEB  H481  C48  C47   114.13  3.000
 BEB  C49   C48  C47   102.93  3.000
 BEB  N12   C10  O11   124.01  3.000
 BEB  N12   C10  C9    115.32  3.000
 BEB  O11   C10  C9    120.66  3.000
 BEB  H322  C32  H321  107.03  3.000
 BEB  H322  C32  O31   110.03  3.000
 BEB  H321  C32  O31   111.33  3.000
 BEB  H322  C32  C33   109.54  3.000
 BEB  H321  C32  C33   110.44  3.000
 BEB  O31   C32  C33   108.46  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
 BEB  CONST_01  C26  C25  C24  C23    0.00   0.0  0
 BEB  CONST_02  C26  C27  C28  C23    0.00   0.0  0
 BEB  CONST_03  C27  C28  C23  C24    0.00   0.0  0
 BEB  CONST_04  C27  C26  C25  C24    0.00   0.0  0
 BEB  CONST_05  C28  C23  C24  C25    0.00   0.0  0
 BEB  CONST_06  C28  C27  C26  C25    0.00   0.0  0
 BEB  CONST_07  C36  C35  C34  C33    0.00   0.0  0
 BEB  CONST_08  C36  C37  C38  C33    0.00   0.0  0
 BEB  CONST_09  C37  C38  C33  C34    0.00   0.0  0
 BEB  CONST_10  C37  C36  C35  C34    0.00   0.0  0
 BEB  CONST_11  C38  C33  C34  C35    0.00   0.0  0
 BEB  CONST_12  C38  C37  C36  C35    0.00   0.0  0
 BEB  CONST_13  C55  C56  C57  C52    0.00   0.0  0
 BEB  CONST_14  C55  C54  C53  C52    0.00   0.0  0
 BEB  CONST_15  C54  C53  C52  C57    0.00   0.0  0
 BEB  CONST_16  C54  C55  C56  C57    0.00   0.0  0
 BEB  CONST_17  C56  C57  C52  C53    0.00   0.0  0
 BEB  CONST_18  C56  C55  C54  C53    0.00   0.0  0
 BEB  CONST_19  C45  C46  C47  C42    0.00   0.0  0
 BEB  CONST_20  C45  C44  C43  C42    0.00   0.0  0
 BEB  CONST_21  C44  C43  C42  C47    0.00   0.0  0
 BEB  CONST_22  C44  C45  C46  C47    0.00   0.0  0
 BEB  CONST_23  C46  C47  C42  C43    0.00   0.0  0
 BEB  CONST_24  C46  C45  C44  C43    0.00   0.0  0
 BEB  CONST_25  C22  C23  C24  C25  180.00   0.0  0
 BEB  CONST_26  C22  C23  C28  C27  180.00   0.0  0
 BEB  CONST_27  C32  C33  C34  C35  180.00   0.0  0
 BEB  CONST_28  C32  C33  C38  C37  180.00   0.0  0
 BEB  CONST_29  H25  C25  C24  C23  180.00   0.0  0
 BEB  CONST_30  H27  C27  C28  C23  180.00   0.0  0
 BEB  CONST_31  H28  C28  C23  C24  180.00   0.0  0
 BEB  CONST_32  H26  C26  C25  C24  180.00   0.0  0
 BEB  CONST_33  H24  C24  C25  C26  180.00   0.0  0
 BEB  CONST_34  H35  C35  C34  C33  180.00   0.0  0
 BEB  CONST_35  H37  C37  C38  C33  180.00   0.0  0
 BEB  CONST_36  H38  C38  C33  C34  180.00   0.0  0
 BEB  CONST_37  H36  C36  C35  C34  180.00   0.0  0
 BEB  CONST_38  H34  C34  C35  C36  180.00   0.0  0
 BEB  CONST_39  H53  C53  C52  C51    0.00   0.0  0
 BEB  CONST_40  H56  C56  C57  C52  180.00   0.0  0
 BEB  CONST_41  H54  C54  C53  C52  180.00   0.0  0
 BEB  CONST_42  H55  C55  C56  C57  180.00   0.0  0
 BEB  CONST_43  H43  C43  C42  C41    0.00   0.0  0
 BEB  CONST_44  H46  C46  C47  C42  180.00   0.0  0
 BEB  CONST_45  H44  C44  C43  C42  180.00   0.0  0
 BEB  CONST_46  H45  C45  C46  C47  180.00   0.0  0
 BEB  CONST_47  C51  N12  C10  C9   180.00   0.0  0
 BEB  CONST_48  C41  N1   C2   C4   180.00   0.0  0
 BEB  CONST_49  C41  N1   C2   O3     0.00   0.0  0
 BEB  CONST_50  C51  N12  C10  O11    0.00   0.0  0
 BEB  CONST_51  H12  N12  C10  C9     0.00   0.0  0
 BEB  CONST_52  HN1  N1   C2   C4     0.00   0.0  0
 BEB  Var_01    C59  C58  C57  C52  -19.72  30.0  1
 BEB  Var_02    C49  C48  C47  C42  -20.49  30.0  1
 BEB  Var_03    O21  C22  C23  C24  119.75  30.0  2
 BEB  Var_04    O31  C32  C33  C34  126.35  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
 BEB  chir_01  C9   O31  C7   C10  positiv
 BEB  chir_02  C7   O8   C9   C5   negativ
 BEB  chir_03  C5   O6   C4   C7   negativ
 BEB  chir_04  C4   O21  C5   C2   positiv
 BEB  chir_05  C51  N12  C52  C59  negativ
 BEB  chir_06  C59  O60  C51  C58  negativ
 BEB  chir_07  C41  N1   C42  C49  negativ
 BEB  chir_08  C49  O50  C41  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
 BEB  plan-1  C23  0.020
 BEB  plan-1  C24  0.020
 BEB  plan-1  C25  0.020
 BEB  plan-1  C26  0.020
 BEB  plan-1  C27  0.020
 BEB  plan-1  C28  0.020
 BEB  plan-1  C22  0.020
 BEB  plan-1  H24  0.020
 BEB  plan-1  H25  0.020
 BEB  plan-1  H26  0.020
 BEB  plan-1  H27  0.020
 BEB  plan-1  H28  0.020
 BEB  plan-2  C33  0.020
 BEB  plan-2  C34  0.020
 BEB  plan-2  C35  0.020
 BEB  plan-2  C36  0.020
 BEB  plan-2  C37  0.020
 BEB  plan-2  C38  0.020
 BEB  plan-2  H34  0.020
 BEB  plan-2  H35  0.020
 BEB  plan-2  H36  0.020
 BEB  plan-2  H37  0.020
 BEB  plan-2  H38  0.020
 BEB  plan-2  C32  0.020
 BEB  plan-3  C51  0.020
 BEB  plan-3  C52  0.020
 BEB  plan-3  C57  0.020
 BEB  plan-3  C53  0.020
 BEB  plan-3  C54  0.020
 BEB  plan-3  C55  0.020
 BEB  plan-3  C56  0.020
 BEB  plan-3  C58  0.020
 BEB  plan-3  H53  0.020
 BEB  plan-3  H54  0.020
 BEB  plan-3  H55  0.020
 BEB  plan-3  H56  0.020
 BEB  plan-4  C41  0.020
 BEB  plan-4  C42  0.020
 BEB  plan-4  C47  0.020
 BEB  plan-4  C43  0.020
 BEB  plan-4  C44  0.020
 BEB  plan-4  C45  0.020
 BEB  plan-4  C46  0.020
 BEB  plan-4  C48  0.020
 BEB  plan-4  H43  0.020
 BEB  plan-4  H44  0.020
 BEB  plan-4  H45  0.020
 BEB  plan-4  H46  0.020
 BEB  plan-5  C4   0.020
 BEB  plan-5  C2   0.020
 BEB  plan-5  O3   0.020
 BEB  plan-5  N1   0.020
 BEB  plan-5  C41  0.020
 BEB  plan-5  HN1  0.020
 BEB  plan-6  C9   0.020
 BEB  plan-6  N12  0.020
 BEB  plan-6  C51  0.020
 BEB  plan-6  H12  0.020
 BEB  plan-6  C10  0.020
 BEB  plan-6  O11  0.020

