# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 06:55:53 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(3S,5S)-5-(hydroxymethyl)tetrahydrofuran-3-yl]hexanediamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1C[C@@H](CO1)NC(=O)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
#
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
 568  568  '(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(3S,5S)-5-(hydroxymethyl)tetrahydrofuran-3-yl]hexanediamide (non-preferred name)'  ligand  85  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_568
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
 568  O1    O  O2    0  -0.495   0.1012   1.2519   6.5967
 568  C2    C  CH2   0  -0.203  -1.1482   0.5975   6.5536
 568  C3    C  CH1   0  -0.111  -0.9824  -0.4770   5.4932
 568  C4    C  CH2   0  -0.520   0.4418  -0.9583   5.7986
 568  C5    C  CH1   0   0.039   1.1205   0.2717   6.4341
 568  C6    C  CH2   0  -0.182   2.2300   0.8283   5.5722
 568  O7    O  OH1   0  -0.670   2.7900   1.9553   6.2013
 568  N8    N  NH1   0  -0.629  -1.1163   0.0994   4.1703
 568  C9    C  C     0   0.524  -1.2553  -0.6489   3.0684
 568  O10   O  O     0  -0.488  -1.3635  -1.8648   3.0907
 568  C11   C  CH1   0  -0.050  -1.2614   0.1187   1.7419
 568  O12   O  O2    0  -0.488  -1.9685  -0.5945   0.7776
 568  C13   C  CH2   0  -0.217  -3.3645  -0.3784   0.7292
 568  C14   C  CR6   0   0.080  -3.8267  -0.6304  -0.6790
 568  C15   C  CR16  0  -0.313  -4.7417  -1.6354  -0.9681
 568  C16   C  CR16  0  -0.245  -5.1402  -1.8714  -2.2795
 568  C17   C  CR16  0  -0.262  -4.6145  -1.1124  -3.3144
 568  C18   C  CR16  0  -0.218  -3.6967  -0.1062  -3.0350
 568  C19   C  CR16  0  -0.303  -3.3137   0.1362  -1.7263
 568  C20   C  CH1   0  -0.012   0.1875   0.2899   1.2326
 568  O21   O  OH1   0  -0.652   0.9153   1.1455   2.0783
 568  C22   C  CH1   0  -0.059   0.1931   0.7481  -0.2277
 568  O23   O  OH1   0  -0.663  -0.5647   1.9289  -0.4080
 568  C24   C  CH1   0  -0.037   1.6133   0.9349  -0.8048
 568  C25   C  C     0   0.526   1.6034   0.9130  -2.3483
 568  N26   N  NH1   0  -0.659   0.5819   1.5478  -2.9430
 568  C27   C  CR15  0  -0.125   0.3451   1.4938  -4.3599
 568  C28   C  CR15  0  -0.002  -0.4693   2.6949  -4.8707
 568  C29   C  CH2   0  -0.520  -1.0472   2.1814  -6.1969
 568  C30   C  CR56  0   0.104  -1.2689   0.7213  -5.9154
 568  C31   C  CR56  0   0.117  -0.4779   0.3206  -4.8436
 568  C32   C  CR16  0  -0.317  -0.5219  -0.9793  -4.3747
 568  C33   C  CR16  0  -0.244  -1.3743  -1.8860  -4.9971
 568  C34   C  CR16  0  -0.253  -2.1617  -1.4912  -6.0717
 568  C35   C  CR16  0  -0.336  -2.1147  -0.1805  -6.5386
 568  O36   O  OH1   0  -0.660  -1.4843   2.9346  -3.9221
 568  O37   O  O     0  -0.485   2.4861   0.3361  -2.9628
 568  O38   O  O2    0  -0.486   2.4248  -0.0970  -0.3383
 568  C39   C  CH2   0  -0.207   3.7842   0.2219  -0.1208
 568  C40   C  CR6   0   0.078   4.3556  -0.7707   0.8508
 568  C41   C  CR16  0  -0.310   5.3820  -1.6286   0.4739
 568  C42   C  CR16  0  -0.241   5.9083  -2.5461   1.3766
 568  C43   C  CR16  0  -0.262   5.4023  -2.6187   2.6658
 568  C44   C  CR16  0  -0.247   4.3718  -1.7670   3.0498
 568  C45   C  CR16  0  -0.301   3.8537  -0.8494   2.1496
 568  H2C1  H  HCH2  0   0.249  -1.9263   1.3286   6.3265
 568  H2C2  H  HCH2  0   0.228  -1.3945   0.1253   7.5132
 568  H3    H  HCH1  0   0.273  -1.7174  -1.2729   5.6066
 568  H4C1  H  HCH2  0   0.256   0.9557  -1.3107   4.9028
 568  H4C2  H  HCH2  0   0.264   0.4098  -1.7898   6.5025
 568  H5    H  HCH1  0   0.225   1.5314   0.0075   7.4173
 568  H6C1  H  HCH2  0   0.204   1.8297   1.0638   4.5769
 568  H6C2  H  HCH2  0   0.195   2.9740   0.0303   5.4403
 568  H7    H  HOH1  0   0.455   3.4816   2.3036   5.6319
 568  H8    H  HNH1  0   0.397  -0.9732   1.0918   4.0678
 568  H11   H  HCH1  0   0.242  -1.7026   1.1163   1.8947
 568  H131  H  HCH2  0   0.227  -3.8896  -1.0381   1.4299
 568  H132  H  HCH2  0   0.225  -3.5964   0.6542   1.0202
 568  H15   H  HCR6  0   0.249  -5.1418  -2.2448  -0.1661
 568  H16   H  HCR6  0   0.252  -5.8530  -2.6587  -2.4894
 568  H17   H  HCR6  0   0.246  -4.9092  -1.3073  -4.3373
 568  H18   H  HCR6  0   0.262  -3.2696   0.4858  -3.8346
 568  H19   H  HCR6  0   0.256  -2.6071   0.9298  -1.5197
 568  H20   H  HCH1  0   0.270   0.6909  -0.6779   1.2784
 568  H21   H  HOH1  0   0.447   0.4980   2.0130   2.1144
 568  H22   H  HCH1  0   0.272  -0.3186  -0.0207  -0.8093
 568  H23   H  HOH1  0   0.456  -0.0987   2.6848  -0.0325
 568  H24   H  HCH1  0   0.246   2.0022   1.9151  -0.4814
 568  H26   H  HNH1  0   0.414  -0.1420   1.9597  -2.3681
 568  H27   H  HCR5  0   0.277   1.3092   1.4931  -4.8772
 568  H28   H  HCR5  0   0.237   0.1626   3.5786  -5.0065
 568  H291  H  HCH2  0   0.260  -1.9491   2.7179  -6.4980
 568  H292  H  HCH2  0   0.253  -0.3130   2.3137  -6.9984
 568  H32   H  HCR6  0   0.239   0.0768  -1.2932  -3.5285
 568  H33   H  HCR6  0   0.247  -1.4341  -2.9038  -4.6337
 568  H34   H  HCR6  0   0.249  -2.8273  -2.2044  -6.5411
 568  H35   H  HCR6  0   0.245  -2.7414   0.1277  -7.3670
 568  H36   H  HOH1  0   0.459  -1.9370   3.7498  -4.1574
 568  H391  H  HCH2  0   0.229   4.3511   0.2024  -1.0563
 568  H392  H  HCH2  0   0.221   3.8703   1.2360   0.2904
 568  H41   H  HCR6  0   0.253   5.7745  -1.5825  -0.5351
 568  H42   H  HCR6  0   0.256   6.7094  -3.2058   1.0688
 568  H43   H  HCR6  0   0.257   5.8080  -3.3335   3.3698
 568  H44   H  HCR6  0   0.251   3.9761  -1.8194   4.0565
 568  H45   H  HCR6  0   0.265   3.0568  -0.1828   2.4567

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
 568  O1   C2    single    1.411  0.020  1.411
 568  O1   C5    single    1.423  0.020  1.423
 568  C2   C3    single    1.519  0.020  1.519
 568  C2   H2C1  single    0.970  0.020  1.090
 568  C2   H2C2  single    0.970  0.020  1.090
 568  C3   C4    single    1.534  0.020  1.534
 568  C3   N8    single    1.449  0.020  1.449
 568  C3   H3    single    0.970  0.020  1.090
 568  C4   C5    single    1.542  0.020  1.542
 568  C4   H4C1  single    0.970  0.020  1.090
 568  C4   H4C2  single    0.970  0.020  1.090
 568  C5   C6    single    1.511  0.020  1.511
 568  C5   H5    single    0.970  0.020  1.090
 568  C6   O7    single    1.407  0.020  1.407
 568  C6   H6C1  single    0.970  0.020  1.090
 568  C6   H6C2  single    0.970  0.020  1.090
 568  O7   H7    single    0.850  0.020  0.980
 568  N8   C9    single    1.339  0.020  1.339
 568  N8   H8    single    0.860  0.020  1.020
 568  C9   O10   double    1.221  0.020  1.221
 568  C9   C11   single    1.533  0.020  1.533
 568  C11  O12   single    1.392  0.020  1.392
 568  C11  C20   single    1.545  0.020  1.545
 568  C11  H11   single    0.970  0.020  1.090
 568  O12  C13   single    1.413  0.020  1.413
 568  C13  C14   single    1.503  0.020  1.503
 568  C13  H131  single    0.970  0.020  1.090
 568  C13  H132  single    0.970  0.020  1.090
 568  C14  C15   aromatic  1.390  0.020  1.390
 568  C14  C19   aromatic  1.396  0.020  1.396
 568  C15  C16   aromatic  1.391  0.020  1.391
 568  C15  H15   single    0.930  0.020  1.080
 568  C16  C17   aromatic  1.387  0.020  1.387
 568  C16  H16   single    0.930  0.020  1.080
 568  C17  C18   aromatic  1.390  0.020  1.390
 568  C17  H17   single    0.930  0.020  1.080
 568  C18  C19   aromatic  1.385  0.020  1.385
 568  C18  H18   single    0.930  0.020  1.080
 568  C19  H19   single    0.930  0.020  1.080
 568  C20  O21   single    1.406  0.020  1.406
 568  C20  C22   single    1.531  0.020  1.531
 568  C20  H20   single    0.970  0.020  1.090
 568  O21  H21   single    0.850  0.020  0.980
 568  C22  O23   single    1.415  0.020  1.415
 568  C22  C24   single    1.544  0.020  1.544
 568  C22  H22   single    0.970  0.020  1.090
 568  O23  H23   single    0.850  0.020  0.980
 568  C24  C25   single    1.544  0.020  1.544
 568  C24  O38   single    1.393  0.020  1.393
 568  C24  H24   single    0.970  0.020  1.090
 568  C25  N26   single    1.342  0.020  1.342
 568  C25  O37   double    1.220  0.020  1.220
 568  N26  C27   single    1.438  0.020  1.438
 568  N26  H26   single    0.860  0.020  1.020
 568  C27  C28   single    1.538  0.020  1.538
 568  C27  C31   single    1.513  0.020  1.513
 568  C27  H27   single    0.970  0.020  1.090
 568  C28  C29   single    1.535  0.020  1.535
 568  C28  O36   single    1.410  0.020  1.410
 568  C28  H28   single    0.970  0.020  1.090
 568  C29  C30   single    1.503  0.020  1.503
 568  C29  H291  single    0.970  0.020  1.090
 568  C29  H292  single    0.970  0.020  1.090
 568  C30  C31   aromatic  1.391  0.020  1.391
 568  C30  C35   aromatic  1.385  0.020  1.385
 568  C31  C32   aromatic  1.383  0.020  1.383
 568  C32  C33   aromatic  1.391  0.020  1.391
 568  C32  H32   single    0.930  0.020  1.080
 568  C33  C34   aromatic  1.389  0.020  1.389
 568  C33  H33   single    0.930  0.020  1.080
 568  C34  C35   aromatic  1.392  0.020  1.392
 568  C34  H34   single    0.930  0.020  1.080
 568  C35  H35   single    0.930  0.020  1.080
 568  O36  H36   single    0.850  0.020  0.980
 568  O38  C39   single    1.413  0.020  1.413
 568  C39  C40   single    1.502  0.020  1.502
 568  C39  H391  single    0.970  0.020  1.090
 568  C39  H392  single    0.970  0.020  1.090
 568  C40  C41   aromatic  1.390  0.020  1.390
 568  C40  C45   aromatic  1.395  0.020  1.395
 568  C41  C42   aromatic  1.391  0.020  1.391
 568  C41  H41   single    0.930  0.020  1.080
 568  C42  C43   aromatic  1.387  0.020  1.387
 568  C42  H42   single    0.930  0.020  1.080
 568  C43  C44   aromatic  1.391  0.020  1.391
 568  C43  H43   single    0.930  0.020  1.080
 568  C44  C45   aromatic  1.386  0.020  1.386
 568  C44  H44   single    0.930  0.020  1.080
 568  C45  H45   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
 568  C5    O1   C2    108.13  3.000
 568  H2C2  C2   H2C1  108.06  3.000
 568  H2C2  C2   C3    109.31  3.000
 568  H2C1  C2   C3    113.98  3.000
 568  H2C2  C2   O1    111.81  3.000
 568  H2C1  C2   O1    109.08  3.000
 568  C3    C2   O1    104.65  3.000
 568  H3    C3   N8    108.87  3.000
 568  H3    C3   C4    112.12  3.000
 568  N8    C3   C4    113.10  3.000
 568  H3    C3   C2    111.75  3.000
 568  N8    C3   C2    110.23  3.000
 568  C4    C3   C2    100.62  3.000
 568  H4C2  C4   H4C1  107.32  3.000
 568  H4C2  C4   C5    110.81  3.000
 568  H4C1  C4   C5    112.87  3.000
 568  H4C2  C4   C3    109.92  3.000
 568  H4C1  C4   C3    112.03  3.000
 568  C5    C4   C3    103.92  3.000
 568  H5    C5   C6    108.94  3.000
 568  H5    C5   C4    109.99  3.000
 568  C6    C5   C4    112.45  3.000
 568  H5    C5   O1    109.35  3.000
 568  C6    C5   O1    109.71  3.000
 568  C4    C5   O1    106.33  3.000
 568  H6C2  C6   H6C1  107.08  3.000
 568  H6C2  C6   O7    111.46  3.000
 568  H6C1  C6   O7    112.24  3.000
 568  H6C2  C6   C5    107.34  3.000
 568  H6C1  C6   C5    109.16  3.000
 568  O7    C6   C5    109.40  3.000
 568  H7    O7   C6    108.17  3.000
 568  H8    N8   C9    118.76  3.000
 568  H8    N8   C3    118.13  3.000
 568  C9    N8   C3    122.57  3.000
 568  C11   C9   O10   120.95  3.000
 568  C11   C9   N8    115.64  3.000
 568  O10   C9   N8    123.41  3.000
 568  H11   C11  C20   108.72  3.000
 568  H11   C11  O12   110.90  3.000
 568  C20   C11  O12   107.74  3.000
 568  H11   C11  C9    109.58  3.000
 568  C20   C11  C9    109.69  3.000
 568  O12   C11  C9    110.17  3.000
 568  C13   O12  C11   116.55  3.000
 568  H132  C13  H131  107.18  3.000
 568  H132  C13  C14   109.95  3.000
 568  H131  C13  C14   110.52  3.000
 568  H132  C13  O12   110.09  3.000
 568  H131  C13  O12   111.04  3.000
 568  C14   C13  O12   108.06  3.000
 568  C19   C14  C15   118.90  3.000
 568  C19   C14  C13   119.86  3.000
 568  C15   C14  C13   121.24  3.000
 568  H15   C15  C16   119.77  3.000
 568  H15   C15  C14   119.72  3.000
 568  C16   C15  C14   120.50  3.000
 568  H16   C16  C17   120.20  3.000
 568  H16   C16  C15   119.66  3.000
 568  C17   C16  C15   120.14  3.000
 568  H17   C17  C18   120.00  3.000
 568  H17   C17  C16   120.23  3.000
 568  C18   C17  C16   119.76  3.000
 568  H18   C18  C19   119.54  3.000
 568  H18   C18  C17   120.51  3.000
 568  C19   C18  C17   119.95  3.000
 568  H19   C19  C18   119.29  3.000
 568  H19   C19  C14   119.96  3.000
 568  C18   C19  C14   120.75  3.000
 568  H20   C20  C22   107.68  3.000
 568  H20   C20  O21   105.99  3.000
 568  C22   C20  O21   112.94  3.000
 568  H20   C20  C11   108.68  3.000
 568  C22   C20  C11   110.55  3.000
 568  O21   C20  C11   110.77  3.000
 568  H21   O21  C20   110.26  3.000
 568  H22   C22  C24   108.49  3.000
 568  H22   C22  O23   105.60  3.000
 568  C24   C22  O23   110.12  3.000
 568  H22   C22  C20   107.21  3.000
 568  C24   C22  C20   113.34  3.000
 568  O23   C22  C20   111.69  3.000
 568  H23   O23  C22   110.24  3.000
 568  H24   C24  O38   110.77  3.000
 568  H24   C24  C25   107.94  3.000
 568  O38   C24  C25   109.15  3.000
 568  H24   C24  C22   108.79  3.000
 568  O38   C24  C22   108.72  3.000
 568  C25   C24  C22   111.48  3.000
 568  O37   C25  N26   123.44  3.000
 568  O37   C25  C24   120.37  3.000
 568  N26   C25  C24   116.19  3.000
 568  H26   N26  C27   117.22  3.000
 568  H26   N26  C25   119.03  3.000
 568  C27   N26  C25   122.99  3.000
 568  H27   C27  C31   109.14  3.000
 568  H27   C27  C28   108.05  3.000
 568  C31   C27  C28   102.20  3.000
 568  H27   C27  N26   108.72  3.000
 568  C31   C27  N26   115.72  3.000
 568  C28   C27  N26   112.65  3.000
 568  H28   C28  O36   111.21  3.000
 568  H28   C28  C29   112.34  3.000
 568  O36   C28  C29   111.54  3.000
 568  H28   C28  C27   111.46  3.000
 568  O36   C28  C27   106.89  3.000
 568  C29   C28  C27   103.00  3.000
 568  H292  C29  H291  107.02  3.000
 568  H292  C29  C30   110.69  3.000
 568  H291  C29  C30   114.02  3.000
 568  H292  C29  C28   109.85  3.000
 568  H291  C29  C28   112.64  3.000
 568  C30   C29  C28   102.63  3.000
 568  C35   C30  C31   120.43  3.000
 568  C35   C30  C29   129.67  3.000
 568  C31   C30  C29   109.89  3.000
 568  C32   C31  C30   120.94  3.000
 568  C32   C31  C27   129.65  3.000
 568  C30   C31  C27   109.41  3.000
 568  H32   C32  C33   119.95  3.000
 568  H32   C32  C31   121.33  3.000
 568  C33   C32  C31   118.71  3.000
 568  H33   C33  C34   119.70  3.000
 568  H33   C33  C32   119.76  3.000
 568  C34   C33  C32   120.53  3.000
 568  H34   C34  C35   119.71  3.000
 568  H34   C34  C33   119.77  3.000
 568  C35   C34  C33   120.51  3.000
 568  H35   C35  C34   120.31  3.000
 568  H35   C35  C30   120.81  3.000
 568  C34   C35  C30   118.88  3.000
 568  H36   O36  C28   108.57  3.000
 568  C39   O38  C24   116.41  3.000
 568  H392  C39  H391  107.22  3.000
 568  H392  C39  C40   109.78  3.000
 568  H391  C39  C40   110.14  3.000
 568  H392  C39  O38   109.97  3.000
 568  H391  C39  O38   111.27  3.000
 568  C40   C39  O38   108.45  3.000
 568  C45   C40  C41   118.92  3.000
 568  C45   C40  C39   120.18  3.000
 568  C41   C40  C39   120.90  3.000
 568  H41   C41  C42   119.69  3.000
 568  H41   C41  C40   119.59  3.000
 568  C42   C41  C40   120.72  3.000
 568  H42   C42  C43   120.16  3.000
 568  H42   C42  C41   119.84  3.000
 568  C43   C42  C41   119.99  3.000
 568  H43   C43  C44   120.17  3.000
 568  H43   C43  C42   120.17  3.000
 568  C44   C43  C42   119.66  3.000
 568  H44   C44  C45   119.95  3.000
 568  H44   C44  C43   119.85  3.000
 568  C45   C44  C43   120.20  3.000
 568  H45   C45  C44   119.88  3.000
 568  H45   C45  C40   119.61  3.000
 568  C44   C45  C40   120.51  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
 568  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 568  CONST_02  C17   C18  C19  C14     0.00   0.0  0
 568  CONST_03  C18   C19  C14  C15     0.00   0.0  0
 568  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 568  CONST_05  C19   C14  C15  C16     0.00   0.0  0
 568  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 568  CONST_07  C33   C32  C31  C30     0.00   0.0  0
 568  CONST_08  C33   C34  C35  C30     0.00   0.0  0
 568  CONST_09  C34   C35  C30  C31     0.00   0.0  0
 568  CONST_10  C34   C33  C32  C31     0.00   0.0  0
 568  CONST_11  C35   C30  C31  C32     0.00   0.0  0
 568  CONST_12  C35   C34  C33  C32     0.00   0.0  0
 568  CONST_13  C43   C42  C41  C40     0.00   0.0  0
 568  CONST_14  C43   C44  C45  C40     0.00   0.0  0
 568  CONST_15  C44   C45  C40  C41     0.00   0.0  0
 568  CONST_16  C44   C43  C42  C41     0.00   0.0  0
 568  CONST_17  C45   C40  C41  C42     0.00   0.0  0
 568  CONST_18  C45   C44  C43  C42     0.00   0.0  0
 568  CONST_19  C16   C15  C14  C13   180.00   0.0  0
 568  CONST_20  C18   C19  C14  C13   180.00   0.0  0
 568  CONST_21  C42   C41  C40  C39   180.00   0.0  0
 568  CONST_22  C44   C45  C40  C39   180.00   0.0  0
 568  CONST_23  H16   C16  C15  C14   180.00   0.0  0
 568  CONST_24  H18   C18  C19  C14   180.00   0.0  0
 568  CONST_25  H19   C19  C14  C15   180.00   0.0  0
 568  CONST_26  H17   C17  C16  C15   180.00   0.0  0
 568  CONST_27  H15   C15  C16  C17   180.00   0.0  0
 568  CONST_28  H32   C32  C31  C27     0.00   0.0  0
 568  CONST_29  H35   C35  C30  C29     0.00   0.0  0
 568  CONST_30  H34   C34  C35  C30   180.00   0.0  0
 568  CONST_31  H33   C33  C32  C31   180.00   0.0  0
 568  CONST_32  H42   C42  C41  C40   180.00   0.0  0
 568  CONST_33  H44   C44  C45  C40   180.00   0.0  0
 568  CONST_34  H45   C45  C40  C41   180.00   0.0  0
 568  CONST_35  H43   C43  C42  C41   180.00   0.0  0
 568  CONST_36  H41   C41  C42  C43   180.00   0.0  0
 568  CONST_37  O10   C9   N8   C3      0.00   0.0  0
 568  CONST_38  C11   C9   N8   C3    180.00   0.0  0
 568  CONST_39  C27   N26  C25  C24   180.00   0.0  0
 568  CONST_40  O37   C25  N26  C27     0.00   0.0  0
 568  CONST_41  H8    N8   C9   O10   180.00   0.0  0
 568  CONST_42  H26   N26  C25  C24     0.00   0.0  0
 568  Var_01    C31   C30  C29  C28   -20.81  30.0  1
 568  Var_02    H2C1  C2   O1   C5   -160.41  30.0  1
 568  Var_03    C15   C14  C13  O12   118.36  30.0  2
 568  Var_04    C41   C40  C39  O38   116.79  30.0  2
 568  Var_05    C14   C13  O12  C11   152.17  30.0  3
 568  Var_06    C40   C39  O38  C24   157.86  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
 568  chir_01  C3   C2   C4   N8   positiv
 568  chir_02  C5   O1   C6   C4   positiv
 568  chir_03  C11  O12  C9   C20  negativ
 568  chir_04  C20  O21  C11  C22  negativ
 568  chir_05  C22  O23  C24  C20  negativ
 568  chir_06  C24  O38  C22  C25  positiv
 568  chir_07  C27  N26  C28  C31  positiv
 568  chir_08  C28  O36  C29  C27  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
 568  plan-1  C13  0.020
 568  plan-1  C14  0.020
 568  plan-1  C15  0.020
 568  plan-1  C16  0.020
 568  plan-1  C17  0.020
 568  plan-1  C18  0.020
 568  plan-1  C19  0.020
 568  plan-1  H15  0.020
 568  plan-1  H16  0.020
 568  plan-1  H17  0.020
 568  plan-1  H18  0.020
 568  plan-1  H19  0.020
 568  plan-2  C27  0.020
 568  plan-2  C29  0.020
 568  plan-2  C30  0.020
 568  plan-2  C31  0.020
 568  plan-2  C32  0.020
 568  plan-2  C33  0.020
 568  plan-2  C34  0.020
 568  plan-2  C35  0.020
 568  plan-2  H32  0.020
 568  plan-2  H33  0.020
 568  plan-2  H34  0.020
 568  plan-2  H35  0.020
 568  plan-3  C39  0.020
 568  plan-3  C40  0.020
 568  plan-3  C41  0.020
 568  plan-3  C42  0.020
 568  plan-3  C43  0.020
 568  plan-3  C44  0.020
 568  plan-3  C45  0.020
 568  plan-3  H41  0.020
 568  plan-3  H42  0.020
 568  plan-3  H43  0.020
 568  plan-3  H44  0.020
 568  plan-3  H45  0.020
 568  plan-4  C3   0.020
 568  plan-4  N8   0.020
 568  plan-4  C9   0.020
 568  plan-4  O10  0.020
 568  plan-4  C11  0.020
 568  plan-4  H8   0.020
 568  plan-5  C24  0.020
 568  plan-5  C25  0.020
 568  plan-5  N26  0.020
 568  plan-5  C27  0.020
 568  plan-5  O37  0.020
 568  plan-5  H26  0.020

