# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:39:52 2022
#   Inital geometry file: a 211 line input string
#   Ligand name: (2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-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](C[C@@H](OCc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[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
 BEG  BEG  '(2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)'  ligand  87  47  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BEG
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
 BEG  C01   C  CR6   0   0.086   0.6323  -4.1341   1.2801
 BEG  C02   C  CR16  0  -0.309   0.4045  -5.3302   1.9499
 BEG  C03   C  CR16  0  -0.239   1.4523  -6.0159   2.5541
 BEG  C04   C  CR16  0  -0.265   2.7401  -5.5032   2.5021
 BEG  C05   C  CR16  0  -0.243   2.9753  -4.3026   1.8410
 BEG  C06   C  CR16  0  -0.290   1.9293  -3.6253   1.2338
 BEG  C07   C  CR6   0   0.087  -0.4769   4.0799   2.8779
 BEG  C08   C  CR16  0  -0.311  -0.3469   4.8035   4.0570
 BEG  C09   C  CR16  0  -0.241  -1.4703   5.1895   4.7801
 BEG  C10   C  CR16  0  -0.266  -2.7364   4.8449   4.3306
 BEG  C11   C  CR16  0  -0.243  -2.8745   4.1157   3.1539
 BEG  C12   C  CR16  0  -0.293  -1.7532   3.7353   2.4331
 BEG  O14   O  O2    0  -0.484   0.6907   2.2908   1.8500
 BEG  C23   C  CH2   0  -0.207  -0.4894  -3.4130   0.5889
 BEG  O22   O  O2    0  -0.485  -0.4550  -2.0517   0.9586
 BEG  C15   C  CH1   0  -0.049   1.2708   1.8580   0.6604
 BEG  C17   C  CH1   0   0.028  -0.6941   0.2499   0.4368
 BEG  O24   O  OH1   0  -0.656  -1.3669   1.1620  -0.3974
 BEG  C18   C  CH1   0  -0.076  -1.0912  -1.1867   0.0655
 BEG  C19   C  C     0   0.531  -2.6128  -1.3185   0.1706
 BEG  O20   O  O     0  -0.488  -3.1620  -1.3052   1.2606
 BEG  N21   N  NH1   0  -0.629  -3.2542  -1.4281  -1.0019
 BEG  C25   C  C     0   0.519   2.7998   1.8714   0.7502
 BEG  O26   O  O     0  -0.479   3.3796   1.8777   1.8229
 BEG  N27   N  NH1   0  -0.640   3.4181   1.8205  -0.4428
 BEG  C28   C  CR15  0  -0.137   4.8283   1.6017  -0.6061
 BEG  C29   C  CR56  0   0.122   5.2171   0.1886  -0.9723
 BEG  C30   C  CR56  0   0.105   6.3266   0.2123  -1.8094
 BEG  C31   C  CR16  0  -0.330   4.6425  -1.0064  -0.5796
 BEG  C32   C  CR16  0  -0.262   5.1989  -2.1975  -1.0372
 BEG  C33   C  CR16  0  -0.255   6.3136  -2.1789  -1.8683
 BEG  C34   C  CR15  0   0.009   5.4597   2.4275  -1.7416
 BEG  O35   O  OH1   0  -0.670   4.5422   2.4211  -2.8100
 BEG  C36   C  CR16  0  -0.336   6.8853  -0.9716  -2.2617
 BEG  C37   C  CH2   0  -0.524   6.7322   1.6349  -2.0801
 BEG  C38   C  CR15  0  -0.138  -4.6835  -1.4405  -1.1369
 BEG  C39   C  CR56  0   0.106  -5.2628  -0.2496  -1.8597
 BEG  C40   C  CR56  0   0.105  -6.3936  -0.6418  -2.5675
 BEG  C41   C  CR16  0  -0.330  -4.8303   1.0639  -1.8651
 BEG  C42   C  CR16  0  -0.263  -5.5577   1.9993  -2.5966
 BEG  C43   C  CR16  0  -0.256  -6.6930   1.6147  -3.3013
 BEG  C44   C  CR15  0   0.016  -5.2405  -2.6270  -1.9449
 BEG  O45   O  OH1   0  -0.670  -4.3773  -2.8226  -3.0396
 BEG  C46   C  CR16  0  -0.339  -7.1194   0.2886  -3.2919
 BEG  C47   C  CH2   0  -0.525  -6.6203  -2.1185  -2.3912
 BEG  H021  H  HCR6  0   0.254  -0.6009  -5.7305   2.0059
 BEG  H031  H  HCR6  0   0.258   1.2578  -6.9463   3.0717
 BEG  H041  H  HCR6  0   0.258   3.5569  -6.0322   2.9757
 BEG  H051  H  HCR6  0   0.253   3.9774  -3.8947   1.7996
 BEG  H061  H  HCR6  0   0.244   2.1245  -2.6928   0.7182
 BEG  H081  H  HCR6  0   0.252   0.6405   5.0650   4.4191
 BEG  H091  H  HCR6  0   0.255  -1.3528   5.7529   5.6968
 BEG  H101  H  HCR6  0   0.255  -3.6131   5.1391   4.8931
 BEG  H111  H  HCR6  0   0.255  -3.8604   3.8462   2.7974
 BEG  H121  H  HCR6  0   0.254  -1.8692   3.1668   1.5178
 BEG  H131  H  HCH2  0   0.229   1.6479   3.9723   2.6005
 BEG  H132  H  HCH2  0   0.224   0.7242   4.2256   1.1215
 BEG  H231  H  HCH2  0   0.232  -1.4513  -3.8723   0.8481
 BEG  H232  H  HCH2  0   0.230  -0.3694  -3.5119  -0.4986
 BEG  H151  H  HCH1  0   0.240   0.9539   2.4935  -0.1797
 BEG  H161  H  HCH2  0   0.264   1.2691  -0.2396   1.1487
 BEG  H162  H  HCH2  0   0.251   1.2083   0.1025  -0.5730
 BEG  H171  H  HCH1  0   0.258  -1.0557   0.4499   1.4477
 BEG  H241  H  HOH1  0   0.449  -1.0383   1.0736  -1.2994
 BEG  H181  H  HCH1  0   0.237  -0.7607  -1.3921  -0.9667
 BEG  H211  H  HNH1  0   0.400  -2.7070  -1.4577  -1.8480
 BEG  H271  H  HNH1  0   0.401   2.8563   1.8264  -1.2811
 BEG  H281  H  HCR5  0   0.288   5.3197   1.8785   0.3305
 BEG  H311  H  HCR6  0   0.238   3.7725  -1.0200   0.0671
 BEG  H321  H  HCR6  0   0.248   4.7603  -3.1460  -0.7534
 BEG  H331  H  HCR6  0   0.255   6.7355  -3.1125  -2.2176
 BEG  H341  H  HCR5  0   0.236   5.6853   3.4478  -1.4145
 BEG  H351  H  HOH1  0   0.460   4.8917   2.9682  -3.5197
 BEG  H361  H  HCR6  0   0.250   7.7455  -0.9640  -2.9200
 BEG  H371  H  HCH2  0   0.263   7.0765   1.8118  -3.1012
 BEG  H372  H  HCH2  0   0.258   7.5467   1.9361  -1.4135
 BEG  H381  H  HCR5  0   0.287  -5.1049  -1.4894  -0.1298
 BEG  H411  H  HCR6  0   0.250  -3.9365   1.3581  -1.3275
 BEG  H421  H  HCR6  0   0.253  -5.2339   3.0319  -2.6225
 BEG  H431  H  HCR6  0   0.253  -7.2449   2.3508  -3.8716
 BEG  H441  H  HCR5  0   0.232  -5.3131  -3.5288  -1.3277
 BEG  H451  H  HOH1  0   0.458  -4.6917  -3.5799  -3.5425
 BEG  H461  H  HCR6  0   0.249  -7.9993  -0.0055  -3.8514
 BEG  H471  H  HCH2  0   0.262  -6.9826  -2.6229  -3.2892
 BEG  H472  H  HCH2  0   0.256  -7.3579  -2.3016  -1.6030
 BEG  C16   C  CH2   0  -0.520   0.8215   0.4196   0.4014
 BEG  C13   C  CH2   0  -0.215   0.7305   3.6830   2.0764

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
 BEG  C01  C02   aromatic  1.390  0.020  1.390
 BEG  C01  C06   aromatic  1.394  0.020  1.394
 BEG  C01  C23   single    1.502  0.020  1.502
 BEG  C02  C03   aromatic  1.390  0.020  1.390
 BEG  C02  H021  single    0.930  0.020  1.080
 BEG  C03  C04   aromatic  1.387  0.020  1.387
 BEG  C03  H031  single    0.930  0.020  1.080
 BEG  C04  C05   aromatic  1.391  0.020  1.391
 BEG  C04  H041  single    0.930  0.020  1.080
 BEG  C05  C06   aromatic  1.386  0.020  1.386
 BEG  C05  H051  single    0.930  0.020  1.080
 BEG  C06  H061  single    0.930  0.020  1.080
 BEG  C07  C08   aromatic  1.390  0.020  1.390
 BEG  C07  C12   aromatic  1.395  0.020  1.395
 BEG  C07  C13   single    1.503  0.020  1.503
 BEG  C08  C09   aromatic  1.391  0.020  1.391
 BEG  C08  H081  single    0.930  0.020  1.080
 BEG  C09  C10   aromatic  1.387  0.020  1.387
 BEG  C09  H091  single    0.930  0.020  1.080
 BEG  C10  C11   aromatic  1.391  0.020  1.391
 BEG  C10  H101  single    0.930  0.020  1.080
 BEG  C11  C12   aromatic  1.386  0.020  1.386
 BEG  C11  H111  single    0.930  0.020  1.080
 BEG  C12  H121  single    0.930  0.020  1.080
 BEG  C13  O14   single    1.411  0.020  1.411
 BEG  C13  H131  single    0.970  0.020  1.090
 BEG  C13  H132  single    0.970  0.020  1.090
 BEG  O14  C15   single    1.392  0.020  1.392
 BEG  C23  O22   single    1.411  0.020  1.411
 BEG  C23  H231  single    0.970  0.020  1.090
 BEG  C23  H232  single    0.970  0.020  1.090
 BEG  O22  C18   single    1.397  0.020  1.397
 BEG  C15  C16   single    1.529  0.020  1.529
 BEG  C15  C25   single    1.532  0.020  1.532
 BEG  C15  H151  single    0.970  0.020  1.090
 BEG  C16  C17   single    1.526  0.020  1.526
 BEG  C16  H161  single    0.970  0.020  1.090
 BEG  C16  H162  single    0.970  0.020  1.090
 BEG  C17  O24   single    1.407  0.020  1.407
 BEG  C17  C18   single    1.536  0.020  1.536
 BEG  C17  H171  single    0.970  0.020  1.090
 BEG  O24  H241  single    0.850  0.020  0.980
 BEG  C18  C19   single    1.531  0.020  1.531
 BEG  C18  H181  single    0.970  0.020  1.090
 BEG  C19  O20   double    1.221  0.020  1.221
 BEG  C19  N21   single    1.341  0.020  1.341
 BEG  N21  C38   single    1.436  0.020  1.436
 BEG  N21  H211  single    0.860  0.020  1.020
 BEG  C25  O26   double    1.219  0.020  1.219
 BEG  C25  N27   single    1.345  0.020  1.345
 BEG  N27  C28   single    1.436  0.020  1.436
 BEG  N27  H271  single    0.860  0.020  1.020
 BEG  C28  C29   single    1.511  0.020  1.511
 BEG  C28  C34   single    1.539  0.020  1.539
 BEG  C28  H281  single    0.970  0.020  1.090
 BEG  C29  C30   aromatic  1.390  0.020  1.390
 BEG  C29  C31   aromatic  1.383  0.020  1.383
 BEG  C30  C36   aromatic  1.385  0.020  1.385
 BEG  C30  C37   single    1.504  0.020  1.504
 BEG  C31  C32   aromatic  1.392  0.020  1.392
 BEG  C31  H311  single    0.930  0.020  1.080
 BEG  C32  C33   aromatic  1.391  0.020  1.391
 BEG  C32  H321  single    0.930  0.020  1.080
 BEG  C33  C36   aromatic  1.393  0.020  1.393
 BEG  C33  H331  single    0.930  0.020  1.080
 BEG  C34  O35   single    1.408  0.020  1.408
 BEG  C34  C37   single    1.537  0.020  1.537
 BEG  C34  H341  single    0.970  0.020  1.090
 BEG  O35  H351  single    0.850  0.020  0.980
 BEG  C36  H361  single    0.930  0.020  1.080
 BEG  C37  H371  single    0.970  0.020  1.090
 BEG  C37  H372  single    0.970  0.020  1.090
 BEG  C38  C39   single    1.509  0.020  1.509
 BEG  C38  C44   single    1.540  0.020  1.540
 BEG  C38  H381  single    0.970  0.020  1.090
 BEG  C39  C40   aromatic  1.391  0.020  1.391
 BEG  C39  C41   aromatic  1.383  0.020  1.383
 BEG  C40  C46   aromatic  1.385  0.020  1.385
 BEG  C40  C47   single    1.504  0.020  1.504
 BEG  C41  C42   aromatic  1.393  0.020  1.393
 BEG  C41  H411  single    0.930  0.020  1.080
 BEG  C42  C43   aromatic  1.390  0.020  1.390
 BEG  C42  H421  single    0.930  0.020  1.080
 BEG  C43  C46   aromatic  1.393  0.020  1.393
 BEG  C43  H431  single    0.930  0.020  1.080
 BEG  C44  O45   single    1.408  0.020  1.408
 BEG  C44  C47   single    1.537  0.020  1.537
 BEG  C44  H441  single    0.970  0.020  1.090
 BEG  O45  H451  single    0.850  0.020  0.980
 BEG  C46  H461  single    0.930  0.020  1.080
 BEG  C47  H471  single    0.970  0.020  1.090
 BEG  C47  H472  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
 BEG  C23   C01  C06   120.29  3.000
 BEG  C23   C01  C02   120.84  3.000
 BEG  C06   C01  C02   118.86  3.000
 BEG  H021  C02  C03   119.64  3.000
 BEG  H021  C02  C01   119.67  3.000
 BEG  C03   C02  C01   120.69  3.000
 BEG  H031  C03  C04   120.16  3.000
 BEG  H031  C03  C02   119.76  3.000
 BEG  C04   C03  C02   120.08  3.000
 BEG  H041  C04  C05   120.16  3.000
 BEG  H041  C04  C03   120.24  3.000
 BEG  C05   C04  C03   119.60  3.000
 BEG  H051  C05  C06   119.84  3.000
 BEG  H051  C05  C04   120.00  3.000
 BEG  C06   C05  C04   120.16  3.000
 BEG  H061  C06  C05   119.55  3.000
 BEG  H061  C06  C01   119.84  3.000
 BEG  C05   C06  C01   120.61  3.000
 BEG  C13   C07  C12   119.99  3.000
 BEG  C13   C07  C08   121.00  3.000
 BEG  C12   C07  C08   119.00  3.000
 BEG  H081  C08  C09   119.69  3.000
 BEG  H081  C08  C07   119.64  3.000
 BEG  C09   C08  C07   120.68  3.000
 BEG  H091  C09  C10   120.19  3.000
 BEG  H091  C09  C08   119.82  3.000
 BEG  C10   C09  C08   119.99  3.000
 BEG  H101  C10  C11   120.11  3.000
 BEG  H101  C10  C09   120.23  3.000
 BEG  C11   C10  C09   119.67  3.000
 BEG  H111  C11  C12   119.81  3.000
 BEG  H111  C11  C10   119.97  3.000
 BEG  C12   C11  C10   120.22  3.000
 BEG  H121  C12  C11   119.77  3.000
 BEG  H121  C12  C07   119.79  3.000
 BEG  C11   C12  C07   120.43  3.000
 BEG  C15   O14  C13   115.59  3.000
 BEG  H232  C23  H231  106.98  3.000
 BEG  H232  C23  O22   110.09  3.000
 BEG  H231  C23  O22   111.31  3.000
 BEG  H232  C23  C01   109.32  3.000
 BEG  H231  C23  C01   110.19  3.000
 BEG  O22   C23  C01   108.93  3.000
 BEG  C18   O22  C23   114.77  3.000
 BEG  H151  C15  C25   109.10  3.000
 BEG  H151  C15  C16   109.24  3.000
 BEG  C25   C15  C16   108.15  3.000
 BEG  H151  C15  O14   110.66  3.000
 BEG  C25   C15  O14   111.29  3.000
 BEG  C16   C15  O14   108.34  3.000
 BEG  H171  C17  C18   108.02  3.000
 BEG  H171  C17  O24   105.77  3.000
 BEG  C18   C17  O24   109.83  3.000
 BEG  H171  C17  C16   109.27  3.000
 BEG  C18   C17  C16   110.81  3.000
 BEG  O24   C17  C16   112.90  3.000
 BEG  H241  O24  C17   109.40  3.000
 BEG  H181  C18  C19   110.24  3.000
 BEG  H181  C18  C17   108.84  3.000
 BEG  C19   C18  C17   108.72  3.000
 BEG  H181  C18  O22   110.28  3.000
 BEG  C19   C18  O22   110.82  3.000
 BEG  C17   C18  O22   107.88  3.000
 BEG  N21   C19  O20   124.50  3.000
 BEG  N21   C19  C18   114.99  3.000
 BEG  O20   C19  C18   120.50  3.000
 BEG  H211  N21  C38   117.47  3.000
 BEG  H211  N21  C19   118.46  3.000
 BEG  C38   N21  C19   123.99  3.000
 BEG  N27   C25  O26   124.20  3.000
 BEG  N27   C25  C15   114.00  3.000
 BEG  O26   C25  C15   121.75  3.000
 BEG  H271  N27  C28   116.94  3.000
 BEG  H271  N27  C25   118.74  3.000
 BEG  C28   N27  C25   123.92  3.000
 BEG  H281  C28  C34   108.16  3.000
 BEG  H281  C28  C29   109.20  3.000
 BEG  C34   C28  C29   102.56  3.000
 BEG  H281  C28  N27   107.78  3.000
 BEG  C34   C28  N27   113.87  3.000
 BEG  C29   C28  N27   115.01  3.000
 BEG  C31   C29  C30   121.16  3.000
 BEG  C31   C29  C28   129.24  3.000
 BEG  C30   C29  C28   109.60  3.000
 BEG  C37   C30  C36   129.87  3.000
 BEG  C37   C30  C29   109.86  3.000
 BEG  C36   C30  C29   120.27  3.000
 BEG  H311  C31  C32   120.40  3.000
 BEG  H311  C31  C29   120.91  3.000
 BEG  C32   C31  C29   118.68  3.000
 BEG  H321  C32  C33   119.55  3.000
 BEG  H321  C32  C31   120.09  3.000
 BEG  C33   C32  C31   120.36  3.000
 BEG  H331  C33  C36   119.78  3.000
 BEG  H331  C33  C32   119.59  3.000
 BEG  C36   C33  C32   120.63  3.000
 BEG  H341  C34  C37   112.07  3.000
 BEG  H341  C34  O35   111.41  3.000
 BEG  C37   C34  O35   111.71  3.000
 BEG  H341  C34  C28   111.35  3.000
 BEG  C37   C34  C28   103.03  3.000
 BEG  O35   C34  C28   106.86  3.000
 BEG  H351  O35  C34   108.69  3.000
 BEG  H361  C36  C33   120.25  3.000
 BEG  H361  C36  C30   120.85  3.000
 BEG  C33   C36  C30   118.90  3.000
 BEG  H372  C37  H371  106.87  3.000
 BEG  H372  C37  C34   109.88  3.000
 BEG  H371  C37  C34   112.55  3.000
 BEG  H372  C37  C30   110.57  3.000
 BEG  H371  C37  C30   114.00  3.000
 BEG  C34   C37  C30   103.00  3.000
 BEG  H381  C38  C44   108.03  3.000
 BEG  H381  C38  C39   109.19  3.000
 BEG  C44   C38  C39   102.59  3.000
 BEG  H381  C38  N21   107.32  3.000
 BEG  C44   C38  N21   114.59  3.000
 BEG  C39   C38  N21   114.87  3.000
 BEG  C41   C39  C40   121.35  3.000
 BEG  C41   C39  C38   129.16  3.000
 BEG  C40   C39  C38   109.48  3.000
 BEG  C47   C40  C46   129.94  3.000
 BEG  C47   C40  C39   109.86  3.000
 BEG  C46   C40  C39   120.20  3.000
 BEG  H411  C41  C42   120.60  3.000
 BEG  H411  C41  C39   120.93  3.000
 BEG  C42   C41  C39   118.47  3.000
 BEG  H421  C42  C43   119.74  3.000
 BEG  H421  C42  C41   119.80  3.000
 BEG  C43   C42  C41   120.46  3.000
 BEG  H431  C43  C46   119.66  3.000
 BEG  H431  C43  C42   119.68  3.000
 BEG  C46   C43  C42   120.66  3.000
 BEG  H441  C44  C47   112.13  3.000
 BEG  H441  C44  O45   111.37  3.000
 BEG  C47   C44  O45   111.76  3.000
 BEG  H441  C44  C38   111.27  3.000
 BEG  C47   C44  C38   102.84  3.000
 BEG  O45   C44  C38   107.06  3.000
 BEG  H451  O45  C44   108.39  3.000
 BEG  H461  C46  C43   120.24  3.000
 BEG  H461  C46  C40   120.89  3.000
 BEG  C43   C46  C40   118.87  3.000
 BEG  H472  C47  H471  106.94  3.000
 BEG  H472  C47  C44   109.90  3.000
 BEG  H471  C47  C44   112.58  3.000
 BEG  H472  C47  C40   110.49  3.000
 BEG  H471  C47  C40   114.02  3.000
 BEG  C44   C47  C40   102.92  3.000
 BEG  H162  C16  H161  106.81  3.000
 BEG  H162  C16  C17   109.83  3.000
 BEG  H161  C16  C17   108.91  3.000
 BEG  H162  C16  C15   108.62  3.000
 BEG  H161  C16  C15   109.35  3.000
 BEG  C17   C16  C15   113.12  3.000
 BEG  H132  C13  H131  106.87  3.000
 BEG  H132  C13  O14   110.35  3.000
 BEG  H131  C13  O14   111.16  3.000
 BEG  H132  C13  C07   109.19  3.000
 BEG  H131  C13  C07   110.36  3.000
 BEG  O14   C13  C07   108.88  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
 BEG  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 BEG  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 BEG  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 BEG  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 BEG  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 BEG  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 BEG  CONST_07  C10   C09  C08  C07    0.00   0.0  0
 BEG  CONST_08  C10   C11  C12  C07    0.00   0.0  0
 BEG  CONST_09  C11   C12  C07  C08    0.00   0.0  0
 BEG  CONST_10  C11   C10  C09  C08    0.00   0.0  0
 BEG  CONST_11  C12   C07  C08  C09    0.00   0.0  0
 BEG  CONST_12  C12   C11  C10  C09    0.00   0.0  0
 BEG  CONST_13  C33   C36  C30  C29    0.00   0.0  0
 BEG  CONST_14  C33   C32  C31  C29    0.00   0.0  0
 BEG  CONST_15  C32   C31  C29  C30    0.00   0.0  0
 BEG  CONST_16  C32   C33  C36  C30    0.00   0.0  0
 BEG  CONST_17  C36   C30  C29  C31    0.00   0.0  0
 BEG  CONST_18  C36   C33  C32  C31    0.00   0.0  0
 BEG  CONST_19  C43   C46  C40  C39    0.00   0.0  0
 BEG  CONST_20  C43   C42  C41  C39    0.00   0.0  0
 BEG  CONST_21  C42   C41  C39  C40    0.00   0.0  0
 BEG  CONST_22  C42   C43  C46  C40    0.00   0.0  0
 BEG  CONST_23  C46   C40  C39  C41    0.00   0.0  0
 BEG  CONST_24  C46   C43  C42  C41    0.00   0.0  0
 BEG  CONST_25  C23   C01  C02  C03  180.00   0.0  0
 BEG  CONST_26  C23   C01  C06  C05  180.00   0.0  0
 BEG  CONST_27  C13   C07  C08  C09  180.00   0.0  0
 BEG  CONST_28  C13   C07  C12  C11  180.00   0.0  0
 BEG  CONST_29  H031  C03  C02  C01  180.00   0.0  0
 BEG  CONST_30  H051  C05  C06  C01  180.00   0.0  0
 BEG  CONST_31  H061  C06  C01  C02  180.00   0.0  0
 BEG  CONST_32  H041  C04  C03  C02  180.00   0.0  0
 BEG  CONST_33  H021  C02  C03  C04  180.00   0.0  0
 BEG  CONST_34  H091  C09  C08  C07  180.00   0.0  0
 BEG  CONST_35  H111  C11  C12  C07  180.00   0.0  0
 BEG  CONST_36  H121  C12  C07  C08  180.00   0.0  0
 BEG  CONST_37  H101  C10  C09  C08  180.00   0.0  0
 BEG  CONST_38  H081  C08  C09  C10  180.00   0.0  0
 BEG  CONST_39  H311  C31  C29  C28    0.00   0.0  0
 BEG  CONST_40  H361  C36  C30  C29  180.00   0.0  0
 BEG  CONST_41  H321  C32  C31  C29  180.00   0.0  0
 BEG  CONST_42  H331  C33  C36  C30  180.00   0.0  0
 BEG  CONST_43  H411  C41  C39  C38    0.00   0.0  0
 BEG  CONST_44  H461  C46  C40  C39  180.00   0.0  0
 BEG  CONST_45  H421  C42  C41  C39  180.00   0.0  0
 BEG  CONST_46  H431  C43  C46  C40  180.00   0.0  0
 BEG  CONST_47  C28   N27  C25  C15  180.00   0.0  0
 BEG  CONST_48  C38   N21  C19  C18  180.00   0.0  0
 BEG  CONST_49  C38   N21  C19  O20    0.00   0.0  0
 BEG  CONST_50  C28   N27  C25  O26    0.00   0.0  0
 BEG  CONST_51  H271  N27  C25  C15    0.00   0.0  0
 BEG  CONST_52  H211  N21  C19  C18    0.00   0.0  0
 BEG  Var_01    C34   C37  C30  C29  -20.00  30.0  1
 BEG  Var_02    C44   C47  C40  C39  -20.15  30.0  1
 BEG  Var_03    O22   C23  C01  C02  131.84  30.0  2
 BEG  Var_04    O14   C13  C07  C08  126.81  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
 BEG  chir_01  C15  O14  C16  C25  positiv
 BEG  chir_02  C17  O24  C16  C18  positiv
 BEG  chir_03  C18  O22  C17  C19  positiv
 BEG  chir_04  C28  N27  C29  C34  negativ
 BEG  chir_05  C34  O35  C28  C37  negativ
 BEG  chir_06  C38  N21  C39  C44  negativ
 BEG  chir_07  C44  O45  C38  C47  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
 BEG  plan-1  C01   0.020
 BEG  plan-1  C02   0.020
 BEG  plan-1  C03   0.020
 BEG  plan-1  C04   0.020
 BEG  plan-1  C05   0.020
 BEG  plan-1  C06   0.020
 BEG  plan-1  C23   0.020
 BEG  plan-1  H021  0.020
 BEG  plan-1  H031  0.020
 BEG  plan-1  H041  0.020
 BEG  plan-1  H051  0.020
 BEG  plan-1  H061  0.020
 BEG  plan-2  C07   0.020
 BEG  plan-2  C08   0.020
 BEG  plan-2  C09   0.020
 BEG  plan-2  C10   0.020
 BEG  plan-2  C11   0.020
 BEG  plan-2  C12   0.020
 BEG  plan-2  H081  0.020
 BEG  plan-2  H091  0.020
 BEG  plan-2  H101  0.020
 BEG  plan-2  H111  0.020
 BEG  plan-2  H121  0.020
 BEG  plan-2  C13   0.020
 BEG  plan-3  C28   0.020
 BEG  plan-3  C29   0.020
 BEG  plan-3  C30   0.020
 BEG  plan-3  C31   0.020
 BEG  plan-3  C32   0.020
 BEG  plan-3  C33   0.020
 BEG  plan-3  C36   0.020
 BEG  plan-3  C37   0.020
 BEG  plan-3  H311  0.020
 BEG  plan-3  H321  0.020
 BEG  plan-3  H331  0.020
 BEG  plan-3  H361  0.020
 BEG  plan-4  C38   0.020
 BEG  plan-4  C39   0.020
 BEG  plan-4  C40   0.020
 BEG  plan-4  C41   0.020
 BEG  plan-4  C42   0.020
 BEG  plan-4  C43   0.020
 BEG  plan-4  C46   0.020
 BEG  plan-4  C47   0.020
 BEG  plan-4  H411  0.020
 BEG  plan-4  H421  0.020
 BEG  plan-4  H431  0.020
 BEG  plan-4  H461  0.020
 BEG  plan-5  C18   0.020
 BEG  plan-5  C19   0.020
 BEG  plan-5  O20   0.020
 BEG  plan-5  N21   0.020
 BEG  plan-5  C38   0.020
 BEG  plan-5  H211  0.020
 BEG  plan-6  C15   0.020
 BEG  plan-6  C25   0.020
 BEG  plan-6  O26   0.020
 BEG  plan-6  N27   0.020
 BEG  plan-6  C28   0.020
 BEG  plan-6  H271  0.020

