# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 19:37:14 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)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](CCc3ccccc3)[C@@H](O)[C@H](O)[C@@H](CCc4ccccc4)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
 BLL  BLL  '(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide (non-preferred name)'  ligand  92  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_BLL
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
 BLL  C01   C  CR6   0   0.139   3.4629  -2.8706   3.8460
 BLL  C02   C  CR16  0  -0.310   4.0767  -2.2775   4.9477
 BLL  C03   C  CR16  0  -0.239   5.3218  -2.7055   5.3873
 BLL  C04   C  CR16  0  -0.274   5.9758  -3.7388   4.7278
 BLL  C05   C  CR16  0  -0.239   5.3749  -4.3375   3.6279
 BLL  C06   C  CR16  0  -0.313   4.1291  -3.9046   3.1922
 BLL  C07   C  CR6   0   0.139   3.4762   2.8772  -3.8115
 BLL  C08   C  CR16  0  -0.310   4.1092   2.2743  -4.8969
 BLL  C09   C  CR16  0  -0.239   5.3546   2.7101  -5.3287
 BLL  C10   C  CR16  0  -0.274   5.9895   3.7603  -4.6775
 BLL  C11   C  CR16  0  -0.240   5.3695   4.3684  -3.5936
 BLL  C12   C  CR16  0  -0.314   4.1235   3.9281  -3.1657
 BLL  C14   C  CH2   0  -0.448   2.3223   1.2303  -2.3141
 BLL  C15   C  CH1   0  -0.405   0.9804   0.6721  -1.8420
 BLL  C16   C  CH1   0   0.011   1.0758  -0.3458  -0.6747
 BLL  C17   C  CH1   0   0.010   1.0663   0.3462   0.6999
 BLL  C18   C  CH1   0  -0.406   0.9700  -0.6710   1.8679
 BLL  C19   C  C     0   0.557   0.2506   0.0148   3.0201
 BLL  O20   O  O     0  -0.486   0.8222   0.7859   3.7755
 BLL  N21   N  NH1   0  -0.634  -1.0646  -0.2642   3.1013
 BLL  C22   C  CH2   0  -0.447   2.3115  -1.2247   2.3459
 BLL  C23   C  CH2   0  -0.514   2.1369  -2.3679   3.3494
 BLL  O24   O  OH1   0  -0.649   2.0968   1.2822   0.8833
 BLL  O25   O  OH1   0  -0.649   2.1172  -1.2715  -0.8487
 BLL  N28   N  NH1   0  -0.635  -1.0416   0.2814  -3.1004
 BLL  C29   C  CR15  0  -0.139  -1.9291  -0.2884  -4.0736
 BLL  C30   C  CR56  0   0.114  -3.0261  -1.1576  -3.5079
 BLL  C31   C  CR56  0   0.105  -4.1708  -1.0285  -4.2872
 BLL  C32   C  CR16  0  -0.328  -2.9979  -1.9986  -2.4107
 BLL  C33   C  CR16  0  -0.262  -4.1454  -2.7215  -2.0949
 BLL  C34   C  CR16  0  -0.257  -5.2911  -2.5990  -2.8734
 BLL  C35   C  CR15  0   0.016  -2.7184   0.7538  -4.8889
 BLL  O36   O  OH1   0  -0.670  -3.1142   1.7618  -3.9885
 BLL  C37   C  CR16  0  -0.337  -5.3115  -1.7492  -3.9769
 BLL  C38   C  CH2   0  -0.525  -3.9216  -0.0504  -5.4026
 BLL  C39   C  CR15  0  -0.139  -1.9590   0.3132   4.0637
 BLL  C40   C  CR56  0   0.114  -3.0487   1.1813   3.4826
 BLL  C41   C  CR56  0   0.105  -4.2002   1.0610   4.2533
 BLL  C42   C  CR16  0  -0.327  -3.0082   2.0154   2.3806
 BLL  C43   C  CR16  0  -0.261  -4.1504   2.7406   2.0508
 BLL  C44   C  CR16  0  -0.257  -5.3029   2.6268   2.8205
 BLL  C45   C  CR16  0  -0.337  -5.3357   1.7838   3.9289
 BLL  C46   C  CR15  0   0.016  -2.7578  -0.7211   4.8800
 BLL  O47   O  OH1   0  -0.671  -3.1483  -1.7347   3.9839
 BLL  C48   C  CH2   0  -0.525  -3.9631   0.0902   5.3776
 BLL  H02   H  HCR6  0   0.245   3.5707  -1.4724   5.4691
 BLL  H03   H  HCR6  0   0.252   5.7814  -2.2338   6.2466
 BLL  H04   H  HCR6  0   0.253   6.9461  -4.0758   5.0691
 BLL  H05   H  HCR6  0   0.252   5.8767  -5.1440   3.1084
 BLL  H06   H  HCR6  0   0.245   3.6664  -4.3790   2.3340
 BLL  H08   H  HCR6  0   0.245   3.6187   1.4557  -5.4121
 BLL  H09   H  HCR6  0   0.252   5.8294   2.2305  -6.1752
 BLL  H10   H  HCR6  0   0.253   6.9598   4.1029  -5.0130
 BLL  H11   H  HCR6  0   0.252   5.8559   5.1885  -3.0808
 BLL  H12   H  HCR6  0   0.245   3.6453   4.4102  -2.3204
 BLL  H131  H  HCH2  0   0.247   1.5582   2.0246  -4.1771
 BLL  H132  H  HCH2  0   0.246   1.5844   3.1793  -2.8566
 BLL  H141  H  HCH2  0   0.254   2.8889   1.6078  -1.4619
 BLL  H142  H  HCH2  0   0.238   2.9181   0.4389  -2.7748
 BLL  H15   H  HCH1  0   0.263   0.3647   1.5089  -1.4930
 BLL  H16   H  HCH1  0   0.246   0.1575  -0.9461  -0.6834
 BLL  H17   H  HCH1  0   0.246   0.1423   0.9377   0.7000
 BLL  H18   H  HCH1  0   0.263   0.3585  -1.5102   1.5170
 BLL  H21   H  HNH1  0   0.396  -1.4525  -0.9474   2.4706
 BLL  H221  H  HCH2  0   0.253   2.8847  -1.5964   1.4958
 BLL  H222  H  HCH2  0   0.237   2.9016  -0.4328   2.8127
 BLL  H231  H  HCH2  0   0.247   1.5366  -2.0315   4.1995
 BLL  H232  H  HCH2  0   0.246   1.5809  -3.1798   2.8738
 BLL  H24   H  HOH1  0   0.455   2.9394   0.8255   0.9772
 BLL  H25   H  HOH1  0   0.455   2.9545  -0.8061  -0.9473
 BLL  H28   H  HNH1  0   0.398  -1.4293   0.9740  -2.4798
 BLL  H29   H  HCR5  0   0.286  -1.3243  -0.8780  -4.7678
 BLL  H32   H  HCR6  0   0.247  -2.1077  -2.0900  -1.7992
 BLL  H33   H  HCR6  0   0.254  -4.1473  -3.3796  -1.2356
 BLL  H34   H  HCR6  0   0.253  -6.1775  -3.1643  -2.6147
 BLL  H35   H  HCR5  0   0.232  -2.1140   1.1626  -5.7059
 BLL  H36   H  HOH1  0   0.458  -3.6100   2.4287  -4.4729
 BLL  H37   H  HCR6  0   0.249  -6.2107  -1.6499  -4.5729
 BLL  H381  H  HCH2  0   0.262  -4.7800   0.5815  -5.6403
 BLL  H382  H  HCH2  0   0.256  -3.6495  -0.5786  -6.3220
 BLL  H39   H  HCR5  0   0.287  -1.3580   0.9061   4.7583
 BLL  H42   H  HCR6  0   0.246  -2.1124   2.1002   1.7764
 BLL  H43   H  HCR6  0   0.254  -4.1424   3.3940   1.1880
 BLL  H44   H  HCR6  0   0.253  -6.1848   3.1942   2.5514
 BLL  H45   H  HCR6  0   0.249  -6.2401   1.6916   4.5181
 BLL  H46   H  HCR5  0   0.232  -2.1613  -1.1250   5.7053
 BLL  H47   H  HOH1  0   0.458  -3.6538  -2.3945   4.4681
 BLL  H481  H  HCH2  0   0.262  -4.8254  -0.5373   5.6129
 BLL  H482  H  HCH2  0   0.256  -3.6970   0.6242   6.2954
 BLL  C26   C  C     0   0.557   0.2684  -0.0142  -2.9981
 BLL  O27   O  O     0  -0.486   0.8413  -0.7986  -3.7387
 BLL  C13   C  CH2   0  -0.515   2.1493   2.3684  -3.3235

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
 BLL  C01  C02   aromatic  1.394  0.020  1.394
 BLL  C01  C06   aromatic  1.393  0.020  1.393
 BLL  C01  C23   single    1.503  0.020  1.503
 BLL  C02  C03   aromatic  1.388  0.020  1.388
 BLL  C02  H02   single    0.930  0.020  1.080
 BLL  C03  C04   aromatic  1.389  0.020  1.389
 BLL  C03  H03   single    0.930  0.020  1.080
 BLL  C04  C05   aromatic  1.389  0.020  1.389
 BLL  C04  H04   single    0.930  0.020  1.080
 BLL  C05  C06   aromatic  1.389  0.020  1.389
 BLL  C05  H05   single    0.930  0.020  1.080
 BLL  C06  H06   single    0.930  0.020  1.080
 BLL  C07  C08   aromatic  1.394  0.020  1.394
 BLL  C07  C12   aromatic  1.393  0.020  1.393
 BLL  C07  C13   single    1.503  0.020  1.503
 BLL  C08  C09   aromatic  1.388  0.020  1.388
 BLL  C08  H08   single    0.930  0.020  1.080
 BLL  C09  C10   aromatic  1.389  0.020  1.389
 BLL  C09  H09   single    0.930  0.020  1.080
 BLL  C10  C11   aromatic  1.389  0.020  1.389
 BLL  C10  H10   single    0.930  0.020  1.080
 BLL  C11  C12   aromatic  1.389  0.020  1.389
 BLL  C11  H11   single    0.930  0.020  1.080
 BLL  C12  H12   single    0.930  0.020  1.080
 BLL  C13  C14   single    1.531  0.020  1.531
 BLL  C13  H131  single    0.970  0.020  1.090
 BLL  C13  H132  single    0.970  0.020  1.090
 BLL  C14  C15   single    1.528  0.020  1.528
 BLL  C14  H141  single    0.970  0.020  1.090
 BLL  C14  H142  single    0.970  0.020  1.090
 BLL  C15  C16   single    1.552  0.020  1.552
 BLL  C15  C26   single    1.521  0.020  1.521
 BLL  C15  H15   single    0.970  0.020  1.090
 BLL  C16  C17   single    1.539  0.020  1.539
 BLL  C16  O25   single    1.404  0.020  1.404
 BLL  C16  H16   single    0.970  0.020  1.090
 BLL  C17  C18   single    1.552  0.020  1.552
 BLL  C17  O24   single    1.404  0.020  1.404
 BLL  C17  H17   single    0.970  0.020  1.090
 BLL  C18  C19   single    1.522  0.020  1.522
 BLL  C18  C22   single    1.528  0.020  1.528
 BLL  C18  H18   single    0.970  0.020  1.090
 BLL  C19  O20   double    1.221  0.020  1.221
 BLL  C19  N21   single    1.347  0.020  1.347
 BLL  N21  C39   single    1.435  0.020  1.435
 BLL  N21  H21   single    0.860  0.020  1.020
 BLL  C22  C23   single    1.531  0.020  1.531
 BLL  C22  H221  single    0.970  0.020  1.090
 BLL  C22  H222  single    0.970  0.020  1.090
 BLL  C23  H231  single    0.970  0.020  1.090
 BLL  C23  H232  single    0.970  0.020  1.090
 BLL  O24  H24   single    0.850  0.020  0.980
 BLL  O25  H25   single    0.850  0.020  0.980
 BLL  C26  O27   double    1.221  0.020  1.221
 BLL  C26  N28   single    1.347  0.020  1.347
 BLL  N28  C29   single    1.435  0.020  1.435
 BLL  N28  H28   single    0.860  0.020  1.020
 BLL  C29  C30   single    1.510  0.020  1.510
 BLL  C29  C35   single    1.541  0.020  1.541
 BLL  C29  H29   single    0.970  0.020  1.090
 BLL  C30  C31   aromatic  1.391  0.020  1.391
 BLL  C30  C32   aromatic  1.383  0.020  1.383
 BLL  C31  C37   aromatic  1.385  0.020  1.385
 BLL  C31  C38   single    1.504  0.020  1.504
 BLL  C32  C33   aromatic  1.393  0.020  1.393
 BLL  C32  H32   single    0.930  0.020  1.080
 BLL  C33  C34   aromatic  1.391  0.020  1.391
 BLL  C33  H33   single    0.930  0.020  1.080
 BLL  C34  C37   aromatic  1.393  0.020  1.393
 BLL  C34  H34   single    0.930  0.020  1.080
 BLL  C35  O36   single    1.408  0.020  1.408
 BLL  C35  C38   single    1.536  0.020  1.536
 BLL  C35  H35   single    0.970  0.020  1.090
 BLL  O36  H36   single    0.850  0.020  0.980
 BLL  C37  H37   single    0.930  0.020  1.080
 BLL  C38  H381  single    0.970  0.020  1.090
 BLL  C38  H382  single    0.970  0.020  1.090
 BLL  C39  C40   single    1.510  0.020  1.510
 BLL  C39  C46   single    1.541  0.020  1.541
 BLL  C39  H39   single    0.970  0.020  1.090
 BLL  C40  C41   aromatic  1.391  0.020  1.391
 BLL  C40  C42   aromatic  1.383  0.020  1.383
 BLL  C41  C45   aromatic  1.385  0.020  1.385
 BLL  C41  C48   single    1.504  0.020  1.504
 BLL  C42  C43   aromatic  1.393  0.020  1.393
 BLL  C42  H42   single    0.930  0.020  1.080
 BLL  C43  C44   aromatic  1.391  0.020  1.391
 BLL  C43  H43   single    0.930  0.020  1.080
 BLL  C44  C45   aromatic  1.393  0.020  1.393
 BLL  C44  H44   single    0.930  0.020  1.080
 BLL  C45  H45   single    0.930  0.020  1.080
 BLL  C46  O47   single    1.408  0.020  1.408
 BLL  C46  C48   single    1.536  0.020  1.536
 BLL  C46  H46   single    0.970  0.020  1.090
 BLL  O47  H47   single    0.850  0.020  0.980
 BLL  C48  H481  single    0.970  0.020  1.090
 BLL  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
 BLL  C23   C01  C06   121.02  3.000
 BLL  C23   C01  C02   120.50  3.000
 BLL  C06   C01  C02   118.45  3.000
 BLL  H02   C02  C03   119.68  3.000
 BLL  H02   C02  C01   119.38  3.000
 BLL  C03   C02  C01   120.94  3.000
 BLL  H03   C03  C04   120.07  3.000
 BLL  H03   C03  C02   119.85  3.000
 BLL  C04   C03  C02   120.08  3.000
 BLL  H04   C04  C05   120.22  3.000
 BLL  H04   C04  C03   120.25  3.000
 BLL  C05   C04  C03   119.53  3.000
 BLL  H05   C05  C06   119.82  3.000
 BLL  H05   C05  C04   120.04  3.000
 BLL  C06   C05  C04   120.14  3.000
 BLL  H06   C06  C05   119.65  3.000
 BLL  H06   C06  C01   119.49  3.000
 BLL  C05   C06  C01   120.87  3.000
 BLL  C13   C07  C12   121.02  3.000
 BLL  C13   C07  C08   120.50  3.000
 BLL  C12   C07  C08   118.45  3.000
 BLL  H08   C08  C09   119.66  3.000
 BLL  H08   C08  C07   119.41  3.000
 BLL  C09   C08  C07   120.92  3.000
 BLL  H09   C09  C10   120.06  3.000
 BLL  H09   C09  C08   119.84  3.000
 BLL  C10   C09  C08   120.10  3.000
 BLL  H10   C10  C11   120.23  3.000
 BLL  H10   C10  C09   120.25  3.000
 BLL  C11   C10  C09   119.52  3.000
 BLL  H11   C11  C12   119.82  3.000
 BLL  H11   C11  C10   120.05  3.000
 BLL  C12   C11  C10   120.14  3.000
 BLL  H12   C12  C11   119.66  3.000
 BLL  H12   C12  C07   119.46  3.000
 BLL  C11   C12  C07   120.88  3.000
 BLL  H142  C14  H141  107.27  3.000
 BLL  H142  C14  C15   110.15  3.000
 BLL  H141  C14  C15   109.95  3.000
 BLL  H142  C14  C13   108.79  3.000
 BLL  H141  C14  C13   108.46  3.000
 BLL  C15   C14  C13   112.08  3.000
 BLL  H15   C15  C26   108.87  3.000
 BLL  H15   C15  C16   107.21  3.000
 BLL  C26   C15  C16   107.72  3.000
 BLL  H15   C15  C14   108.23  3.000
 BLL  C26   C15  C14   109.94  3.000
 BLL  C16   C15  C14   114.71  3.000
 BLL  H16   C16  O25   105.02  3.000
 BLL  H16   C16  C17   104.35  3.000
 BLL  O25   C16  C17   114.31  3.000
 BLL  H16   C16  C15   107.55  3.000
 BLL  O25   C16  C15   112.63  3.000
 BLL  C17   C16  C15   112.12  3.000
 BLL  H17   C17  O24   105.00  3.000
 BLL  H17   C17  C18   107.52  3.000
 BLL  O24   C17  C18   112.59  3.000
 BLL  H17   C17  C16   104.34  3.000
 BLL  O24   C17  C16   114.32  3.000
 BLL  C18   C17  C16   112.20  3.000
 BLL  H18   C18  C22   108.21  3.000
 BLL  H18   C18  C19   108.89  3.000
 BLL  C22   C18  C19   109.97  3.000
 BLL  H18   C18  C17   107.19  3.000
 BLL  C22   C18  C17   114.74  3.000
 BLL  C19   C18  C17   107.69  3.000
 BLL  N21   C19  O20   123.39  3.000
 BLL  N21   C19  C18   114.45  3.000
 BLL  O20   C19  C18   122.11  3.000
 BLL  H21   N21  C39   116.92  3.000
 BLL  H21   N21  C19   118.60  3.000
 BLL  C39   N21  C19   124.45  3.000
 BLL  H222  C22  H221  107.23  3.000
 BLL  H222  C22  C23   108.83  3.000
 BLL  H221  C22  C23   108.44  3.000
 BLL  H222  C22  C18   110.20  3.000
 BLL  H221  C22  C18   109.94  3.000
 BLL  C23   C22  C18   112.06  3.000
 BLL  H232  C23  H231  106.71  3.000
 BLL  H232  C23  C22   109.11  3.000
 BLL  H231  C23  C22   110.02  3.000
 BLL  H232  C23  C01   110.13  3.000
 BLL  H231  C23  C01   109.30  3.000
 BLL  C22   C23  C01   111.46  3.000
 BLL  H24   O24  C17   109.80  3.000
 BLL  H25   O25  C16   109.81  3.000
 BLL  H28   N28  C29   116.91  3.000
 BLL  H28   N28  C26   118.58  3.000
 BLL  C29   N28  C26   124.46  3.000
 BLL  H29   C29  C35   108.20  3.000
 BLL  H29   C29  C30   109.24  3.000
 BLL  C35   C29  C30   102.44  3.000
 BLL  H29   C29  N28   107.61  3.000
 BLL  C35   C29  N28   114.02  3.000
 BLL  C30   C29  N28   115.08  3.000
 BLL  C32   C30  C31   121.19  3.000
 BLL  C32   C30  C29   129.25  3.000
 BLL  C31   C30  C29   109.55  3.000
 BLL  C38   C31  C37   129.88  3.000
 BLL  C38   C31  C30   109.85  3.000
 BLL  C37   C31  C30   120.28  3.000
 BLL  H32   C32  C33   120.33  3.000
 BLL  H32   C32  C30   121.05  3.000
 BLL  C33   C32  C30   118.61  3.000
 BLL  H33   C33  C34   119.78  3.000
 BLL  H33   C33  C32   119.81  3.000
 BLL  C34   C33  C32   120.41  3.000
 BLL  H34   C34  C37   119.73  3.000
 BLL  H34   C34  C33   119.65  3.000
 BLL  C37   C34  C33   120.62  3.000
 BLL  H35   C35  C38   112.23  3.000
 BLL  H35   C35  O36   111.40  3.000
 BLL  C38   C35  O36   111.62  3.000
 BLL  H35   C35  C29   111.37  3.000
 BLL  C38   C35  C29   102.95  3.000
 BLL  O36   C35  C29   106.85  3.000
 BLL  H36   O36  C35   108.61  3.000
 BLL  H37   C37  C34   120.26  3.000
 BLL  H37   C37  C31   120.85  3.000
 BLL  C34   C37  C31   118.89  3.000
 BLL  H382  C38  H381  106.96  3.000
 BLL  H382  C38  C35   109.81  3.000
 BLL  H381  C38  C35   112.68  3.000
 BLL  H382  C38  C31   110.50  3.000
 BLL  H381  C38  C31   114.04  3.000
 BLL  C35   C38  C31   102.85  3.000
 BLL  H39   C39  C46   108.20  3.000
 BLL  H39   C39  C40   109.24  3.000
 BLL  C46   C39  C40   102.46  3.000
 BLL  H39   C39  N21   107.56  3.000
 BLL  C46   C39  N21   114.10  3.000
 BLL  C40   C39  N21   115.03  3.000
 BLL  C42   C40  C41   121.20  3.000
 BLL  C42   C40  C39   129.24  3.000
 BLL  C41   C40  C39   109.55  3.000
 BLL  C48   C41  C45   129.89  3.000
 BLL  C48   C41  C40   109.85  3.000
 BLL  C45   C41  C40   120.26  3.000
 BLL  H42   C42  C43   120.34  3.000
 BLL  H42   C42  C40   121.04  3.000
 BLL  C43   C42  C40   118.61  3.000
 BLL  H43   C43  C44   119.79  3.000
 BLL  H43   C43  C42   119.81  3.000
 BLL  C44   C43  C42   120.40  3.000
 BLL  H44   C44  C45   119.72  3.000
 BLL  H44   C44  C43   119.65  3.000
 BLL  C45   C44  C43   120.63  3.000
 BLL  H45   C45  C44   120.26  3.000
 BLL  H45   C45  C41   120.85  3.000
 BLL  C44   C45  C41   118.89  3.000
 BLL  H46   C46  C48   112.21  3.000
 BLL  H46   C46  O47   111.41  3.000
 BLL  C48   C46  O47   111.64  3.000
 BLL  H46   C46  C39   111.36  3.000
 BLL  C48   C46  C39   102.94  3.000
 BLL  O47   C46  C39   106.85  3.000
 BLL  H47   O47  C46   108.61  3.000
 BLL  H482  C48  H481  106.94  3.000
 BLL  H482  C48  C46   109.79  3.000
 BLL  H481  C48  C46   112.71  3.000
 BLL  H482  C48  C41   110.49  3.000
 BLL  H481  C48  C41   114.04  3.000
 BLL  C46   C48  C41   102.86  3.000
 BLL  N28   C26  O27   123.44  3.000
 BLL  N28   C26  C15   114.45  3.000
 BLL  O27   C26  C15   122.07  3.000
 BLL  H132  C13  H131  106.69  3.000
 BLL  H132  C13  C14   109.17  3.000
 BLL  H131  C13  C14   110.00  3.000
 BLL  H132  C13  C07   110.11  3.000
 BLL  H131  C13  C07   109.28  3.000
 BLL  C14   C13  C07   111.47  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
 BLL  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 BLL  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 BLL  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 BLL  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 BLL  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 BLL  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 BLL  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 BLL  CONST_08  C10  C11  C12  C07     0.00   0.0  0
 BLL  CONST_09  C11  C12  C07  C08     0.00   0.0  0
 BLL  CONST_10  C11  C10  C09  C08     0.00   0.0  0
 BLL  CONST_11  C12  C07  C08  C09     0.00   0.0  0
 BLL  CONST_12  C12  C11  C10  C09     0.00   0.0  0
 BLL  CONST_13  C34  C37  C31  C30     0.00   0.0  0
 BLL  CONST_14  C34  C33  C32  C30     0.00   0.0  0
 BLL  CONST_15  C33  C32  C30  C31     0.00   0.0  0
 BLL  CONST_16  C33  C34  C37  C31     0.00   0.0  0
 BLL  CONST_17  C37  C31  C30  C32     0.00   0.0  0
 BLL  CONST_18  C37  C34  C33  C32     0.00   0.0  0
 BLL  CONST_19  C44  C45  C41  C40     0.00   0.0  0
 BLL  CONST_20  C44  C43  C42  C40     0.00   0.0  0
 BLL  CONST_21  C43  C42  C40  C41     0.00   0.0  0
 BLL  CONST_22  C43  C44  C45  C41     0.00   0.0  0
 BLL  CONST_23  C45  C41  C40  C42     0.00   0.0  0
 BLL  CONST_24  C45  C44  C43  C42     0.00   0.0  0
 BLL  CONST_25  C23  C01  C02  C03   180.00   0.0  0
 BLL  CONST_26  C23  C01  C06  C05   180.00   0.0  0
 BLL  CONST_27  C13  C07  C08  C09   180.00   0.0  0
 BLL  CONST_28  C13  C07  C12  C11   180.00   0.0  0
 BLL  CONST_29  H03  C03  C02  C01   180.00   0.0  0
 BLL  CONST_30  H05  C05  C06  C01   180.00   0.0  0
 BLL  CONST_31  H06  C06  C01  C02   180.00   0.0  0
 BLL  CONST_32  H04  C04  C03  C02   180.00   0.0  0
 BLL  CONST_33  H02  C02  C03  C04   180.00   0.0  0
 BLL  CONST_34  H09  C09  C08  C07   180.00   0.0  0
 BLL  CONST_35  H11  C11  C12  C07   180.00   0.0  0
 BLL  CONST_36  H12  C12  C07  C08   180.00   0.0  0
 BLL  CONST_37  H10  C10  C09  C08   180.00   0.0  0
 BLL  CONST_38  H08  C08  C09  C10   180.00   0.0  0
 BLL  CONST_39  H32  C32  C30  C29     0.00   0.0  0
 BLL  CONST_40  H37  C37  C31  C30   180.00   0.0  0
 BLL  CONST_41  H33  C33  C32  C30   180.00   0.0  0
 BLL  CONST_42  H34  C34  C37  C31   180.00   0.0  0
 BLL  CONST_43  H42  C42  C40  C39     0.00   0.0  0
 BLL  CONST_44  H45  C45  C41  C40   180.00   0.0  0
 BLL  CONST_45  H43  C43  C42  C40   180.00   0.0  0
 BLL  CONST_46  H44  C44  C45  C41   180.00   0.0  0
 BLL  CONST_47  C29  N28  C26  C15   180.00   0.0  0
 BLL  CONST_48  C39  N21  C19  C18   180.00   0.0  0
 BLL  CONST_49  C39  N21  C19  O20     0.00   0.0  0
 BLL  CONST_50  C29  N28  C26  O27     0.00   0.0  0
 BLL  CONST_51  H28  N28  C26  C15     0.00   0.0  0
 BLL  CONST_52  H21  N21  C19  C18     0.00   0.0  0
 BLL  Var_01    C35  C38  C31  C30   -20.48  30.0  1
 BLL  Var_02    C46  C48  C41  C40   -20.46  30.0  1
 BLL  Var_03    C22  C23  C01  C02    87.47  30.0  2
 BLL  Var_04    C14  C13  C07  C08    86.77  30.0  2
 BLL  Var_05    C18  C22  C23  C01  -178.05  30.0  1
 BLL  Var_06    C15  C14  C13  C07  -178.18  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
 BLL  chir_01  C15  C14  C16  C26  positiv
 BLL  chir_02  C16  O25  C15  C17  positiv
 BLL  chir_03  C17  O24  C16  C18  negativ
 BLL  chir_04  C18  C17  C19  C22  positiv
 BLL  chir_05  C29  N28  C35  C30  positiv
 BLL  chir_06  C35  O36  C38  C29  positiv
 BLL  chir_07  C39  N21  C40  C46  negativ
 BLL  chir_08  C46  O47  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
 BLL  plan-1  C01  0.020
 BLL  plan-1  C02  0.020
 BLL  plan-1  C03  0.020
 BLL  plan-1  C04  0.020
 BLL  plan-1  C05  0.020
 BLL  plan-1  C06  0.020
 BLL  plan-1  C23  0.020
 BLL  plan-1  H02  0.020
 BLL  plan-1  H03  0.020
 BLL  plan-1  H04  0.020
 BLL  plan-1  H05  0.020
 BLL  plan-1  H06  0.020
 BLL  plan-2  C07  0.020
 BLL  plan-2  C08  0.020
 BLL  plan-2  C09  0.020
 BLL  plan-2  C10  0.020
 BLL  plan-2  C11  0.020
 BLL  plan-2  C12  0.020
 BLL  plan-2  H08  0.020
 BLL  plan-2  H09  0.020
 BLL  plan-2  H10  0.020
 BLL  plan-2  H11  0.020
 BLL  plan-2  H12  0.020
 BLL  plan-2  C13  0.020
 BLL  plan-3  C29  0.020
 BLL  plan-3  C30  0.020
 BLL  plan-3  C31  0.020
 BLL  plan-3  C32  0.020
 BLL  plan-3  C33  0.020
 BLL  plan-3  C34  0.020
 BLL  plan-3  C37  0.020
 BLL  plan-3  C38  0.020
 BLL  plan-3  H32  0.020
 BLL  plan-3  H33  0.020
 BLL  plan-3  H34  0.020
 BLL  plan-3  H37  0.020
 BLL  plan-4  C39  0.020
 BLL  plan-4  C40  0.020
 BLL  plan-4  C41  0.020
 BLL  plan-4  C42  0.020
 BLL  plan-4  C43  0.020
 BLL  plan-4  C44  0.020
 BLL  plan-4  C45  0.020
 BLL  plan-4  C48  0.020
 BLL  plan-4  H42  0.020
 BLL  plan-4  H43  0.020
 BLL  plan-4  H44  0.020
 BLL  plan-4  H45  0.020
 BLL  plan-5  C18  0.020
 BLL  plan-5  C19  0.020
 BLL  plan-5  O20  0.020
 BLL  plan-5  N21  0.020
 BLL  plan-5  C39  0.020
 BLL  plan-5  H21  0.020
 BLL  plan-6  C15  0.020
 BLL  plan-6  N28  0.020
 BLL  plan-6  C29  0.020
 BLL  plan-6  H28  0.020
 BLL  plan-6  C26  0.020
 BLL  plan-6  O27  0.020

