# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 01:05:11 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: (2R,3R,4R,5R)-N-benzyl-2,5-bis(benzyloxy)-3,4-dihydroxy-N'-[(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)NCc5ccccc5
#
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
 BEH  BEH  '(2R,3R,4R,5R)-N-benzyl-2,5-bis(benzyloxy)-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)'  ligand  83  45  .  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_BEH
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
 BEH  C01   C  CH1   0  -0.043  -0.2460   0.0971   0.8806
 BEH  O02   O  OH1   0  -0.659  -0.8384  -0.5852   1.9674
 BEH  C03   C  CH1   0  -0.052  -0.5719   1.6061   0.9401
 BEH  O04   O  O2    0  -0.484   0.2283   2.2719   0.0143
 BEH  C05   C  CH2   0  -0.201   0.7271   3.5194   0.4502
 BEH  C06   C  CR6   0   0.071   1.3810   4.1932  -0.7186
 BEH  C07   C  CR16  0  -0.284   0.6126   4.5808  -1.8153
 BEH  C08   C  CR16  0  -0.243   1.2053   5.2012  -2.9042
 BEH  C09   C  CR16  0  -0.265   2.5762   5.4376  -2.9125
 BEH  C10   C  CR16  0  -0.243   3.3486   5.0496  -1.8275
 BEH  C11   C  CR16  0  -0.315   2.7508   4.4263  -0.7379
 BEH  C12   C  C     0   0.530  -2.0491   1.9154   0.6229
 BEH  O13   O  O     0  -0.479  -2.3436   2.8256  -0.1342
 BEH  N14   N  NH1   0  -0.650  -2.9536   1.1434   1.2473
 BEH  C15   C  CR15  0  -0.135  -4.3675   1.2345   1.0126
 BEH  C16   C  CR56  0   0.116  -4.9300   0.2057   0.0605
 BEH  C17   C  CR16  0  -0.322  -4.3518  -0.3542  -1.0637
 BEH  C18   C  CR16  0  -0.258  -5.0872  -1.2777  -1.8020
 BEH  C19   C  CR16  0  -0.257  -6.3749  -1.6267  -1.4107
 BEH  C20   C  CR16  0  -0.339  -6.9491  -1.0606  -0.2748
 BEH  C21   C  CR56  0   0.103  -6.2165  -0.1418   0.4576
 BEH  C22   C  CH2   0  -0.523  -6.5843   0.6084   1.7087
 BEH  C23   C  CR15  0   0.008  -5.2165   1.0163   2.2776
 BEH  O24   O  OH1   0  -0.668  -4.6184  -0.0364   2.9979
 BEH  C31   C  CH1   0  -0.018   1.2676  -0.1381   0.8000
 BEH  O32   O  OH1   0  -0.650   1.9738   0.5318   1.8160
 BEH  C33   C  CH1   0  -0.050   1.6120  -1.6398   0.8113
 BEH  O34   O  O2    0  -0.486   0.7790  -2.2812  -0.1025
 BEH  C35   C  CH2   0  -0.204   0.7146  -3.6838   0.0307
 BEH  C36   C  CR6   0   0.075  -0.5568  -4.1752  -0.6004
 BEH  C37   C  CR16  0  -0.309  -0.5391  -5.2456  -1.4871
 BEH  C38   C  CR16  0  -0.241  -1.7195  -5.7249  -2.0437
 BEH  C39   C  CR16  0  -0.268  -2.9300  -5.1289  -1.7217
 BEH  C40   C  CR16  0  -0.233  -2.9552  -4.0547  -0.8389
 BEH  C41   C  CR16  0  -0.296  -1.7774  -3.5806  -0.2819
 BEH  C42   C  C     0   0.521   3.0789  -1.8131   0.4039
 BEH  O43   O  O     0  -0.480   3.4006  -1.8665  -0.7719
 BEH  N44   N  NH1   0  -0.629   3.9614  -1.8757   1.4092
 BEH  C45   C  CH2   0  -0.333   5.3837  -1.9263   1.1780
 BEH  C46   C  CR6   0   0.084   5.9805  -0.6459   0.6377
 BEH  C47   C  CR16  0  -0.299   7.1910  -0.7028  -0.0484
 BEH  C48   C  CR16  0  -0.244   7.7970   0.4533  -0.5202
 BEH  C49   C  CR16  0  -0.269   7.1940   1.6881  -0.3162
 BEH  C50   C  CR16  0  -0.251   5.9845   1.7515   0.3620
 BEH  C51   C  CR16  0  -0.305   5.3820   0.5937   0.8386
 BEH  H011  H  HCH1  0   0.268  -0.6975  -0.3298  -0.0177
 BEH  H021  H  HOH1  0   0.454  -0.5209  -0.2163   2.8003
 BEH  H031  H  HCH1  0   0.251  -0.3726   1.9568   1.9649
 BEH  H051  H  HCH2  0   0.223  -0.0836   4.1481   0.8352
 BEH  H052  H  HCH2  0   0.226   1.4503   3.3790   1.2624
 BEH  H071  H  HCR6  0   0.253  -0.4556   4.3982  -1.8088
 BEH  H081  H  HCR6  0   0.255   0.5994   5.5043  -3.7486
 BEH  H091  H  HCR6  0   0.256   3.0377   5.9227  -3.7628
 BEH  H101  H  HCR6  0   0.255   4.4162   5.2282  -1.8283
 BEH  H111  H  HCR6  0   0.253   3.3573   4.1202   0.1070
 BEH  H141  H  HNH1  0   0.402  -2.6194   0.3605   1.7936
 BEH  H151  H  HCR5  0   0.282  -4.5858   2.2345   0.6282
 BEH  H171  H  HCR6  0   0.243  -3.3437  -0.0935  -1.3638
 BEH  H181  H  HCR6  0   0.254  -4.6508  -1.7336  -2.6813
 BEH  H191  H  HCR6  0   0.253  -6.9331  -2.3516  -1.9892
 BEH  H201  H  HCR6  0   0.248  -7.9489  -1.3447   0.0309
 BEH  H221  H  HCH2  0   0.261  -7.1780   0.0276   2.4174
 BEH  H222  H  HCH2  0   0.255  -7.1656   1.5024   1.4614
 BEH  H231  H  HCR5  0   0.234  -5.2742   1.9287   2.8808
 BEH  H241  H  HOH1  0   0.459  -5.1010  -0.1561   3.8213
 BEH  H311  H  HCH1  0   0.272   1.6163   0.2901  -0.1412
 BEH  H321  H  HOH1  0   0.446   1.7815   0.1332   2.6716
 BEH  H331  H  HCH1  0   0.240   1.4514  -2.0358   1.8268
 BEH  H351  H  HCH2  0   0.230   1.5804  -4.1688  -0.4356
 BEH  H352  H  HCH2  0   0.227   0.7265  -3.9625   1.0931
 BEH  H371  H  HCR6  0   0.252   0.4048  -5.7103  -1.7476
 BEH  H381  H  HCR6  0   0.256  -1.6898  -6.5584  -2.7333
 BEH  H391  H  HCR6  0   0.255  -3.8508  -5.4963  -2.1562
 BEH  H401  H  HCR6  0   0.256  -3.8964  -3.5841  -0.5867
 BEH  H411  H  HCR6  0   0.252  -1.8100  -2.7480   0.4104
 BEH  H441  H  HNH1  0   0.404   3.6325  -1.8393   2.3596
 BEH  H451  H  HCH2  0   0.279   5.8525  -2.1710   2.1321
 BEH  H452  H  HCH2  0   0.257   5.6190  -2.7494   0.4995
 BEH  H471  H  HCR6  0   0.248   7.6646  -1.6631  -0.2189
 BEH  H481  H  HCR6  0   0.253   8.7366   0.3882  -1.0538
 BEH  H491  H  HCR6  0   0.253   7.6607   2.5923  -0.6851
 BEH  H501  H  HCR6  0   0.254   5.5049   2.7090   0.5234
 BEH  H511  H  HCR6  0   0.261   4.4343   0.6619   1.3574

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
 BEH  C01  O02   single    1.413  0.020  1.413
 BEH  C01  C03   single    1.545  0.020  1.545
 BEH  C01  C31   single    1.534  0.020  1.534
 BEH  C01  H011  single    0.970  0.020  1.090
 BEH  O02  H021  single    0.850  0.020  0.980
 BEH  C03  O04   single    1.393  0.020  1.393
 BEH  C03  C12   single    1.542  0.020  1.542
 BEH  C03  H031  single    0.970  0.020  1.090
 BEH  O04  C05   single    1.413  0.020  1.413
 BEH  C05  C06   single    1.499  0.020  1.499
 BEH  C05  H051  single    0.970  0.020  1.090
 BEH  C05  H052  single    0.970  0.020  1.090
 BEH  C06  C07   aromatic  1.394  0.020  1.394
 BEH  C06  C11   aromatic  1.390  0.020  1.390
 BEH  C07  C08   aromatic  1.386  0.020  1.386
 BEH  C07  H071  single    0.930  0.020  1.080
 BEH  C08  C09   aromatic  1.391  0.020  1.391
 BEH  C08  H081  single    0.930  0.020  1.080
 BEH  C09  C10   aromatic  1.387  0.020  1.387
 BEH  C09  H091  single    0.930  0.020  1.080
 BEH  C10  C11   aromatic  1.390  0.020  1.390
 BEH  C10  H101  single    0.930  0.020  1.080
 BEH  C11  H111  single    0.930  0.020  1.080
 BEH  C12  O13   double    1.220  0.020  1.220
 BEH  C12  N14   single    1.343  0.020  1.343
 BEH  N14  C15   single    1.436  0.020  1.436
 BEH  N14  H141  single    0.860  0.020  1.020
 BEH  C15  C16   single    1.510  0.020  1.510
 BEH  C15  C23   single    1.539  0.020  1.539
 BEH  C15  H151  single    0.970  0.020  1.090
 BEH  C16  C17   aromatic  1.383  0.020  1.383
 BEH  C16  C21   aromatic  1.391  0.020  1.391
 BEH  C17  C18   aromatic  1.392  0.020  1.392
 BEH  C17  H171  single    0.930  0.020  1.080
 BEH  C18  C19   aromatic  1.390  0.020  1.390
 BEH  C18  H181  single    0.930  0.020  1.080
 BEH  C19  C20   aromatic  1.393  0.020  1.393
 BEH  C19  H191  single    0.930  0.020  1.080
 BEH  C20  C21   aromatic  1.385  0.020  1.385
 BEH  C20  H201  single    0.930  0.020  1.080
 BEH  C21  C22   single    1.504  0.020  1.504
 BEH  C22  C23   single    1.537  0.020  1.537
 BEH  C22  H221  single    0.970  0.020  1.090
 BEH  C22  H222  single    0.970  0.020  1.090
 BEH  C23  O24   single    1.409  0.020  1.409
 BEH  C23  H231  single    0.970  0.020  1.090
 BEH  O24  H241  single    0.850  0.020  0.980
 BEH  C31  O32   single    1.407  0.020  1.407
 BEH  C31  C33   single    1.541  0.020  1.541
 BEH  C31  H311  single    0.970  0.020  1.090
 BEH  O32  H321  single    0.850  0.020  0.980
 BEH  C33  O34   single    1.393  0.020  1.393
 BEH  C33  C42   single    1.532  0.020  1.532
 BEH  C33  H331  single    0.970  0.020  1.090
 BEH  O34  C35   single    1.410  0.020  1.410
 BEH  C35  C36   single    1.502  0.020  1.502
 BEH  C35  H351  single    0.970  0.020  1.090
 BEH  C35  H352  single    0.970  0.020  1.090
 BEH  C36  C37   aromatic  1.390  0.020  1.390
 BEH  C36  C41   aromatic  1.395  0.020  1.395
 BEH  C37  C38   aromatic  1.390  0.020  1.390
 BEH  C37  H371  single    0.930  0.020  1.080
 BEH  C38  C39   aromatic  1.387  0.020  1.387
 BEH  C38  H381  single    0.930  0.020  1.080
 BEH  C39  C40   aromatic  1.391  0.020  1.391
 BEH  C39  H391  single    0.930  0.020  1.080
 BEH  C40  C41   aromatic  1.386  0.020  1.386
 BEH  C40  H401  single    0.930  0.020  1.080
 BEH  C41  H411  single    0.930  0.020  1.080
 BEH  C42  O43   double    1.220  0.020  1.220
 BEH  C42  N44   single    1.339  0.020  1.339
 BEH  N44  C45   single    1.442  0.020  1.442
 BEH  N44  H441  single    0.860  0.020  1.020
 BEH  C45  C46   single    1.512  0.020  1.512
 BEH  C45  H451  single    0.970  0.020  1.090
 BEH  C45  H452  single    0.970  0.020  1.090
 BEH  C46  C47   aromatic  1.393  0.020  1.393
 BEH  C46  C51   aromatic  1.391  0.020  1.391
 BEH  C47  C48   aromatic  1.388  0.020  1.388
 BEH  C47  H471  single    0.930  0.020  1.080
 BEH  C48  C49   aromatic  1.389  0.020  1.389
 BEH  C48  H481  single    0.930  0.020  1.080
 BEH  C49  C50   aromatic  1.388  0.020  1.388
 BEH  C49  H491  single    0.930  0.020  1.080
 BEH  C50  C51   aromatic  1.390  0.020  1.390
 BEH  C50  H501  single    0.930  0.020  1.080
 BEH  C51  H511  single    0.930  0.020  1.080

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
 BEH  H011  C01  C31   107.74  3.000
 BEH  H011  C01  C03   109.04  3.000
 BEH  C31   C01  C03   111.10  3.000
 BEH  H011  C01  O02   105.70  3.000
 BEH  C31   C01  O02   112.33  3.000
 BEH  C03   C01  O02   110.70  3.000
 BEH  H021  O02  C01   109.96  3.000
 BEH  H031  C03  C12   107.51  3.000
 BEH  H031  C03  O04   111.24  3.000
 BEH  C12   C03  O04   108.52  3.000
 BEH  H031  C03  C01   107.98  3.000
 BEH  C12   C03  C01   112.95  3.000
 BEH  O04   C03  C01   108.67  3.000
 BEH  C05   O04  C03   114.82  3.000
 BEH  H052  C05  H051  107.53  3.000
 BEH  H052  C05  C06   110.32  3.000
 BEH  H051  C05  C06   109.80  3.000
 BEH  H052  C05  O04   110.39  3.000
 BEH  H051  C05  O04   110.73  3.000
 BEH  C06   C05  O04   108.08  3.000
 BEH  C11   C06  C07   119.06  3.000
 BEH  C11   C06  C05   121.07  3.000
 BEH  C07   C06  C05   119.86  3.000
 BEH  H071  C07  C08   120.10  3.000
 BEH  H071  C07  C06   119.46  3.000
 BEH  C08   C07  C06   120.44  3.000
 BEH  H081  C08  C09   119.96  3.000
 BEH  H081  C08  C07   119.91  3.000
 BEH  C09   C08  C07   120.13  3.000
 BEH  H091  C09  C10   120.16  3.000
 BEH  H091  C09  C08   120.07  3.000
 BEH  C10   C09  C08   119.77  3.000
 BEH  H101  C10  C11   119.91  3.000
 BEH  H101  C10  C09   120.16  3.000
 BEH  C11   C10  C09   119.93  3.000
 BEH  H111  C11  C10   119.79  3.000
 BEH  H111  C11  C06   119.56  3.000
 BEH  C10   C11  C06   120.65  3.000
 BEH  N14   C12  O13   123.69  3.000
 BEH  N14   C12  C03   115.73  3.000
 BEH  O13   C12  C03   120.56  3.000
 BEH  H141  N14  C15   117.55  3.000
 BEH  H141  N14  C12   118.26  3.000
 BEH  C15   N14  C12   123.41  3.000
 BEH  H151  C15  C23   107.97  3.000
 BEH  H151  C15  C16   109.08  3.000
 BEH  C23   C15  C16   102.48  3.000
 BEH  H151  C15  N14   108.18  3.000
 BEH  C23   C15  N14   113.57  3.000
 BEH  C16   C15  N14   115.24  3.000
 BEH  C21   C16  C17   121.19  3.000
 BEH  C21   C16  C15   109.56  3.000
 BEH  C17   C16  C15   129.25  3.000
 BEH  H171  C17  C18   120.27  3.000
 BEH  H171  C17  C16   121.11  3.000
 BEH  C18   C17  C16   118.61  3.000
 BEH  H181  C18  C19   119.76  3.000
 BEH  H181  C18  C17   119.81  3.000
 BEH  C19   C18  C17   120.42  3.000
 BEH  H191  C19  C20   119.70  3.000
 BEH  H191  C19  C18   119.69  3.000
 BEH  C20   C19  C18   120.61  3.000
 BEH  H201  C20  C21   120.87  3.000
 BEH  H201  C20  C19   120.26  3.000
 BEH  C21   C20  C19   118.87  3.000
 BEH  C22   C21  C20   129.90  3.000
 BEH  C22   C21  C16   109.82  3.000
 BEH  C20   C21  C16   120.28  3.000
 BEH  H222  C22  H221  107.00  3.000
 BEH  H222  C22  C23   109.85  3.000
 BEH  H221  C22  C23   112.64  3.000
 BEH  H222  C22  C21   110.44  3.000
 BEH  H221  C22  C21   114.04  3.000
 BEH  C23   C22  C21   102.86  3.000
 BEH  H231  C23  O24   111.30  3.000
 BEH  H231  C23  C22   112.22  3.000
 BEH  O24   C23  C22   111.65  3.000
 BEH  H231  C23  C15   111.32  3.000
 BEH  O24   C23  C15   106.98  3.000
 BEH  C22   C23  C15   102.96  3.000
 BEH  H241  O24  C23   108.52  3.000
 BEH  H311  C31  C33   108.50  3.000
 BEH  H311  C31  O32   106.00  3.000
 BEH  C33   C31  O32   110.28  3.000
 BEH  H311  C31  C01   107.48  3.000
 BEH  C33   C31  C01   111.70  3.000
 BEH  O32   C31  C01   112.60  3.000
 BEH  H321  O32  C31   110.12  3.000
 BEH  H331  C33  C42   110.11  3.000
 BEH  H331  C33  O34   110.61  3.000
 BEH  C42   C33  O34   110.24  3.000
 BEH  H331  C33  C31   108.94  3.000
 BEH  C42   C33  C31   108.80  3.000
 BEH  O34   C33  C31   108.08  3.000
 BEH  C35   O34  C33   115.04  3.000
 BEH  H352  C35  H351  106.89  3.000
 BEH  H352  C35  C36   109.42  3.000
 BEH  H351  C35  C36   110.18  3.000
 BEH  H352  C35  O34   110.07  3.000
 BEH  H351  C35  O34   111.33  3.000
 BEH  C36   C35  O34   108.92  3.000
 BEH  C41   C36  C37   119.02  3.000
 BEH  C41   C36  C35   120.36  3.000
 BEH  C37   C36  C35   120.61  3.000
 BEH  H371  C37  C38   119.70  3.000
 BEH  H371  C37  C36   119.64  3.000
 BEH  C38   C37  C36   120.67  3.000
 BEH  H381  C38  C39   120.18  3.000
 BEH  H381  C38  C37   119.82  3.000
 BEH  C39   C38  C37   120.00  3.000
 BEH  H391  C39  C40   120.11  3.000
 BEH  H391  C39  C38   120.22  3.000
 BEH  C40   C39  C38   119.67  3.000
 BEH  H401  C40  C41   119.77  3.000
 BEH  H401  C40  C39   119.98  3.000
 BEH  C41   C40  C39   120.25  3.000
 BEH  H411  C41  C40   119.60  3.000
 BEH  H411  C41  C36   120.00  3.000
 BEH  C40   C41  C36   120.40  3.000
 BEH  N44   C42  O43   123.20  3.000
 BEH  N44   C42  C33   115.89  3.000
 BEH  O43   C42  C33   120.90  3.000
 BEH  H441  N44  C45   118.36  3.000
 BEH  H441  N44  C42   119.46  3.000
 BEH  C45   N44  C42   122.10  3.000
 BEH  H452  C45  H451  106.36  3.000
 BEH  H452  C45  C46   109.33  3.000
 BEH  H451  C45  C46   109.43  3.000
 BEH  H452  C45  N44   109.78  3.000
 BEH  H451  C45  N44   106.95  3.000
 BEH  C46   C45  N44   114.63  3.000
 BEH  C51   C46  C47   118.78  3.000
 BEH  C51   C46  C45   122.21  3.000
 BEH  C47   C46  C45   118.97  3.000
 BEH  H471  C47  C48   119.58  3.000
 BEH  H471  C47  C46   119.56  3.000
 BEH  C48   C47  C46   120.86  3.000
 BEH  H481  C48  C49   120.17  3.000
 BEH  H481  C48  C47   119.76  3.000
 BEH  C49   C48  C47   120.06  3.000
 BEH  H491  C49  C50   120.27  3.000
 BEH  H491  C49  C48   120.36  3.000
 BEH  C50   C49  C48   119.38  3.000
 BEH  H501  C50  C51   119.58  3.000
 BEH  H501  C50  C49   119.94  3.000
 BEH  C51   C50  C49   120.49  3.000
 BEH  H511  C51  C50   119.44  3.000
 BEH  H511  C51  C46   120.13  3.000
 BEH  C50   C51  C46   120.43  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
 BEH  CONST_01  C09   C08  C07  C06     0.00   0.0  0
 BEH  CONST_02  C09   C10  C11  C06     0.00   0.0  0
 BEH  CONST_03  C10   C11  C06  C07     0.00   0.0  0
 BEH  CONST_04  C10   C09  C08  C07     0.00   0.0  0
 BEH  CONST_05  C11   C06  C07  C08     0.00   0.0  0
 BEH  CONST_06  C11   C10  C09  C08     0.00   0.0  0
 BEH  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 BEH  CONST_08  C19   C20  C21  C16     0.00   0.0  0
 BEH  CONST_09  C20   C21  C16  C17     0.00   0.0  0
 BEH  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 BEH  CONST_11  C21   C16  C17  C18     0.00   0.0  0
 BEH  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 BEH  CONST_13  C39   C38  C37  C36     0.00   0.0  0
 BEH  CONST_14  C39   C40  C41  C36     0.00   0.0  0
 BEH  CONST_15  C40   C41  C36  C37     0.00   0.0  0
 BEH  CONST_16  C40   C39  C38  C37     0.00   0.0  0
 BEH  CONST_17  C41   C36  C37  C38     0.00   0.0  0
 BEH  CONST_18  C41   C40  C39  C38     0.00   0.0  0
 BEH  CONST_19  C49   C48  C47  C46     0.00   0.0  0
 BEH  CONST_20  C49   C50  C51  C46     0.00   0.0  0
 BEH  CONST_21  C50   C51  C46  C47     0.00   0.0  0
 BEH  CONST_22  C50   C49  C48  C47     0.00   0.0  0
 BEH  CONST_23  C51   C46  C47  C48     0.00   0.0  0
 BEH  CONST_24  C51   C50  C49  C48     0.00   0.0  0
 BEH  CONST_25  C08   C07  C06  C05   180.00   0.0  0
 BEH  CONST_26  C10   C11  C06  C05   180.00   0.0  0
 BEH  CONST_27  C38   C37  C36  C35   180.00   0.0  0
 BEH  CONST_28  C40   C41  C36  C35   180.00   0.0  0
 BEH  CONST_29  C48   C47  C46  C45   180.00   0.0  0
 BEH  CONST_30  C50   C51  C46  C45   180.00   0.0  0
 BEH  CONST_31  H081  C08  C07  C06   180.00   0.0  0
 BEH  CONST_32  H101  C10  C11  C06   180.00   0.0  0
 BEH  CONST_33  H111  C11  C06  C07   180.00   0.0  0
 BEH  CONST_34  H091  C09  C08  C07   180.00   0.0  0
 BEH  CONST_35  H071  C07  C08  C09   180.00   0.0  0
 BEH  CONST_36  H171  C17  C16  C15     0.00   0.0  0
 BEH  CONST_37  H181  C18  C17  C16   180.00   0.0  0
 BEH  CONST_38  H201  C20  C21  C16   180.00   0.0  0
 BEH  CONST_39  H191  C19  C18  C17   180.00   0.0  0
 BEH  CONST_40  H381  C38  C37  C36   180.00   0.0  0
 BEH  CONST_41  H401  C40  C41  C36   180.00   0.0  0
 BEH  CONST_42  H411  C41  C36  C37   180.00   0.0  0
 BEH  CONST_43  H391  C39  C38  C37   180.00   0.0  0
 BEH  CONST_44  H371  C37  C38  C39   180.00   0.0  0
 BEH  CONST_45  H481  C48  C47  C46   180.00   0.0  0
 BEH  CONST_46  H501  C50  C51  C46   180.00   0.0  0
 BEH  CONST_47  H511  C51  C46  C47   180.00   0.0  0
 BEH  CONST_48  H491  C49  C48  C47   180.00   0.0  0
 BEH  CONST_49  H471  C47  C48  C49   180.00   0.0  0
 BEH  CONST_50  C15   N14  C12  C03   180.00   0.0  0
 BEH  CONST_51  C15   N14  C12  O13     0.00   0.0  0
 BEH  CONST_52  C45   N44  C42  C33   180.00   0.0  0
 BEH  CONST_53  C45   N44  C42  O43     0.00   0.0  0
 BEH  CONST_54  H141  N14  C12  C03     0.00   0.0  0
 BEH  CONST_55  H441  N44  C42  C33     0.00   0.0  0
 BEH  Var_01    C23   C22  C21  C16   -20.39  30.0  1
 BEH  Var_02    C07   C06  C05  O04    65.16  30.0  2
 BEH  Var_03    C37   C36  C35  O34   131.54  30.0  2
 BEH  Var_04    C47   C46  C45  N44  -157.74  30.0  2
 BEH  Var_05    C06   C05  O04  C03  -171.42  30.0  3
 BEH  Var_06    C36   C35  O34  C33   158.09  30.0  3
 BEH  Var_07    C46   C45  N44  C42    69.54  30.0  3

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
 BEH  chir_01  C01  O02  C03  C31  negativ
 BEH  chir_02  C03  O04  C01  C12  positiv
 BEH  chir_03  C15  N14  C16  C23  negativ
 BEH  chir_04  C23  O24  C15  C22  negativ
 BEH  chir_05  C31  O32  C01  C33  positiv
 BEH  chir_06  C33  O34  C31  C42  positiv

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
 BEH  plan-1  C05   0.020
 BEH  plan-1  C06   0.020
 BEH  plan-1  C07   0.020
 BEH  plan-1  C08   0.020
 BEH  plan-1  C09   0.020
 BEH  plan-1  C10   0.020
 BEH  plan-1  C11   0.020
 BEH  plan-1  H071  0.020
 BEH  plan-1  H081  0.020
 BEH  plan-1  H091  0.020
 BEH  plan-1  H101  0.020
 BEH  plan-1  H111  0.020
 BEH  plan-2  C35   0.020
 BEH  plan-2  C36   0.020
 BEH  plan-2  C37   0.020
 BEH  plan-2  C38   0.020
 BEH  plan-2  C39   0.020
 BEH  plan-2  C40   0.020
 BEH  plan-2  C41   0.020
 BEH  plan-2  H371  0.020
 BEH  plan-2  H381  0.020
 BEH  plan-2  H391  0.020
 BEH  plan-2  H401  0.020
 BEH  plan-2  H411  0.020
 BEH  plan-3  C15   0.020
 BEH  plan-3  C16   0.020
 BEH  plan-3  C17   0.020
 BEH  plan-3  C18   0.020
 BEH  plan-3  C19   0.020
 BEH  plan-3  C20   0.020
 BEH  plan-3  C21   0.020
 BEH  plan-3  C22   0.020
 BEH  plan-3  H171  0.020
 BEH  plan-3  H181  0.020
 BEH  plan-3  H191  0.020
 BEH  plan-3  H201  0.020
 BEH  plan-4  C45   0.020
 BEH  plan-4  C46   0.020
 BEH  plan-4  C47   0.020
 BEH  plan-4  C48   0.020
 BEH  plan-4  C49   0.020
 BEH  plan-4  C50   0.020
 BEH  plan-4  C51   0.020
 BEH  plan-4  H471  0.020
 BEH  plan-4  H481  0.020
 BEH  plan-4  H491  0.020
 BEH  plan-4  H501  0.020
 BEH  plan-4  H511  0.020
 BEH  plan-5  C03   0.020
 BEH  plan-5  C12   0.020
 BEH  plan-5  O13   0.020
 BEH  plan-5  N14   0.020
 BEH  plan-5  C15   0.020
 BEH  plan-5  H141  0.020
 BEH  plan-6  C33   0.020
 BEH  plan-6  C42   0.020
 BEH  plan-6  O43   0.020
 BEH  plan-6  N44   0.020
 BEH  plan-6  C45   0.020
 BEH  plan-6  H441  0.020

