# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 18:17:32 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CO[C@H]([C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O
#
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
 D61  D61  '(2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid'  ligand  83  44  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D61
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
 D61  C1    C  CR16   0  -0.261  23.0100    0.7261  51.8828
 D61  C2    C  CR16   0  -0.259  21.7455    1.2150  52.2739
 D61  C3    C  CR16   0  -0.319  20.7684    0.3514  52.6893
 D61  C4    C  CR66   0   0.139  21.0061   -1.0429  52.7347
 D61  C5    C  CR66   0   0.094  22.2789   -1.5326  52.3441
 D61  C6    C  CR16   0  -0.309  23.2695   -0.6174  51.9184
 D61  C7    C  CR16   0  -0.296  22.5114   -2.9274  52.3926
 D61  C8    C  CR16   0  -0.303  21.5311   -3.7839  52.8079
 D61  C9    C  CR6    0   0.145  20.2542   -3.3087  53.1982
 D61  C10   C  CR16   0  -0.393  20.0135   -1.9594  53.1560
 D61  C11   C  CH2    0  -0.519  19.2200   -4.2803  53.6865
 D61  C12   C  CH2    0  -0.405  19.4252   -4.6613  55.1547
 D61  C13   C  CH2    0  -0.439  18.4226   -5.7116  55.6116
 D61  C14   C  CH2    0  -0.424  18.6176   -6.1521  57.0563
 D61  C15   C  CH2    0  -0.301  17.6619   -7.2600  57.4964
 D61  N16   N  NH1    0  -0.625  17.8225   -8.4673  56.7137
 D61  C17   C  C      0   0.520  17.0506   -8.7911  55.6594
 D61  O18   O  O      0  -0.479  16.0236   -8.2010  55.3665
 D61  C19   C  CH1    0  -0.097  17.5838   -9.9793  54.8476
 D61  O20   O  O2     0  -0.486  17.0844   -9.9303  53.5425
 D61  C21   C  CH2    0  -0.167  17.8823   -9.1529  52.6732
 D61  C22   C  CH2    0  -0.470  17.1268   -8.8651  51.3917
 D61  C23   C  CH2    0  -0.422  15.9082   -7.9580  51.5495
 D61  C24   C  CH2    0  -0.428  16.2520   -6.5520  52.0275
 D61  C25   C  CH2    0  -0.500  15.0366   -5.6234  52.0545
 D61  C26   C  CR6    0   0.131  15.3793   -4.2736  52.6177
 D61  C27   C  CR16   0  -0.296  15.3087   -4.0549  54.0153
 D61  C28   C  CR16   0  -0.298  15.6622   -2.8547  54.5658
 D61  C29   C  CR66   0   0.088  16.1129   -1.7911  53.7499
 D61  C30   C  CR66   0   0.133  16.1935   -1.9974  52.3484
 D61  C31   C  CR16   0  -0.382  15.8170   -3.2518  51.8142
 D61  C32   C  CR16   0  -0.316  16.6488   -0.9386  51.5269
 D61  C33   C  CR16   0  -0.255  16.9996    0.2671  52.0707
 D61  C34   C  CR16   0  -0.267  16.9160    0.4720  53.4645
 D61  C35   C  CR16   0  -0.303  16.4856   -0.5356  54.2847
 D61  C36   C  CH1    0  -0.051  17.2166  -11.3111  55.4994
 D61  O37   O  O2     0  -0.486  15.8356  -11.3376  55.7135
 D61  C38   C  CH2    0  -0.278  15.4255  -12.2671  56.6826
 D61  C39   C  C      0   0.357  13.9022  -12.2464  56.9026
 D61  O40   O  O      0  -0.626  13.5046  -13.0678  57.7547
 D61  O41   O  OC    -1  -0.597  13.2175  -11.4481  56.2420
 D61  C42   C  C      0   0.384  17.7703  -12.4676  54.6175
 D61  O43   O  O      0  -0.581  16.9589  -13.2767  54.1416
 D61  O44   O  OC    -1  -0.612  19.0106  -12.4594  54.4806
 D61  H1    H  HCR6   0   0.253  23.7745    1.4189  51.5558
 D61  H2    H  HCR6   0   0.253  21.5514    2.2794  52.2439
 D61  H3    H  HCR6   0   0.257  19.7976    0.7263  52.9907
 D61  H6    H  HCR6   0   0.251  24.2401   -0.9964  51.6203
 D61  H7    H  HCR6   0   0.249  23.4800   -3.3091  52.0914
 D61  H8    H  HCR6   0   0.245  21.7245   -4.8502  52.8351
 D61  H10   H  HCR6   0   0.252  19.0409   -1.5743  53.4455
 D61  H11   H  HCH2   0   0.252  18.2197   -3.8586  53.5621
 D61  H11A  H  HCH2   0   0.234  19.2521   -5.1890  53.0769
 D61  H12   H  HCH2   0   0.219  20.4427   -5.0410  55.2954
 D61  H12A  H  HCH2   0   0.219  19.3449   -3.7631  55.7751
 D61  H13   H  HCH2   0   0.222  17.4072   -5.3263  55.4784
 D61  H13A  H  HCH2   0   0.224  18.5096   -6.5771  54.9476
 D61  H14   H  HCH2   0   0.217  19.6487   -6.4918  57.2016
 D61  H14A  H  HCH2   0   0.224  18.4811   -5.2984  57.7268
 D61  H15   H  HCH2   0   0.249  17.8330   -7.4996  58.5474
 D61  H15A  H  HCH2   0   0.240  16.6274   -6.9311  57.4082
 D61  HN16  H  HNH1   0   0.393  18.6998   -8.9537  56.8180
 D61  H19   H  HCH1   0   0.236  18.6809   -9.9329  54.8443
 D61  H21   H  HCH2   0   0.207  18.1826   -8.2111  53.1520
 D61  H21A  H  HCH2   0   0.213  18.8116   -9.6912  52.4417
 D61  H22   H  HCH2   0   0.223  17.8314   -8.4025  50.6939
 D61  H22A  H  HCH2   0   0.232  16.8268   -9.8123  50.9342
 D61  H23   H  HCH2   0   0.221  15.3993   -7.8918  50.5832
 D61  H23A  H  HCH2   0   0.217  15.1911   -8.4124  52.2388
 D61  H24   H  HCH2   0   0.233  16.6897   -6.5911  53.0288
 D61  H24A  H  HCH2   0   0.217  17.0188   -6.1175  51.3771
 D61  H25   H  HCH2   0   0.237  14.6392   -5.5179  51.0417
 D61  H25A  H  HCH2   0   0.236  14.2473   -6.0826  52.6565
 D61  H27   H  HCR6   0   0.248  14.9699   -4.8613  54.6560
 D61  H28   H  HCR6   0   0.251  15.6000   -2.7059  55.6374
 D61  H31   H  HCR6   0   0.242  15.8783   -3.3978  50.7406
 D61  H32   H  HCR6   0   0.251  16.7149   -1.0960  50.4568
 D61  H33   H  HCR6   0   0.256  17.3458    1.0698  51.4326
 D61  H34   H  HCR6   0   0.257  17.1976    1.4301  53.8824
 D61  H35   H  HCR6   0   0.253  16.4245   -0.3832  55.3558
 D61  H36   H  HCH1   0   0.198  17.7589  -11.3457  56.4597
 D61  H38   H  HCH2   0   0.198  15.7213  -13.2870  56.4081
 D61  H38A  H  HCH2   0   0.185  15.9160  -12.0576  57.6475

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
 D61  C1   C2    aromatic  1.411  0.020  1.411
 D61  C1   C6    aromatic  1.369  0.020  1.369
 D61  C2   C3    aromatic  1.369  0.020  1.369
 D61  C3   C4    aromatic  1.415  0.020  1.415
 D61  C4   C5    aromatic  1.419  0.020  1.419
 D61  C4   C10   aromatic  1.415  0.020  1.415
 D61  C5   C6    aromatic  1.414  0.020  1.414
 D61  C5   C7    aromatic  1.415  0.020  1.415
 D61  C7   C8    aromatic  1.366  0.020  1.366
 D61  C8   C9    aromatic  1.417  0.020  1.417
 D61  C9   C10   aromatic  1.371  0.020  1.371
 D61  C9   C11   single    1.501  0.020  1.501
 D61  C11  C12   single    1.531  0.020  1.531
 D61  C12  C13   single    1.522  0.020  1.522
 D61  C13  C14   single    1.523  0.020  1.523
 D61  C14  C15   single    1.528  0.020  1.528
 D61  C15  N16   single    1.448  0.020  1.448
 D61  N16  C17   single    1.346  0.020  1.346
 D61  C17  O18   double    1.220  0.020  1.220
 D61  C17  C19   single    1.535  0.020  1.535
 D61  C19  O20   single    1.398  0.020  1.398
 D61  C19  C36   single    1.528  0.020  1.528
 D61  O20  C21   single    1.413  0.020  1.413
 D61  C21  C22   single    1.515  0.020  1.515
 D61  C22  C23   single    1.527  0.020  1.527
 D61  C23  C24   single    1.524  0.020  1.524
 D61  C24  C25   single    1.530  0.020  1.530
 D61  C25  C26   single    1.502  0.020  1.502
 D61  C26  C27   aromatic  1.416  0.020  1.416
 D61  C26  C31   aromatic  1.372  0.020  1.372
 D61  C27  C28   aromatic  1.367  0.020  1.367
 D61  C28  C29   aromatic  1.414  0.020  1.414
 D61  C29  C30   aromatic  1.419  0.020  1.419
 D61  C29  C35   aromatic  1.415  0.020  1.415
 D61  C30  C31   aromatic  1.414  0.020  1.414
 D61  C30  C32   aromatic  1.415  0.020  1.415
 D61  C32  C33   aromatic  1.368  0.020  1.368
 D61  C33  C34   aromatic  1.411  0.020  1.411
 D61  C34  C35   aromatic  1.369  0.020  1.369
 D61  C36  O37   single    1.398  0.020  1.398
 D61  C36  C42   single    1.556  0.020  1.556
 D61  O37  C38   single    1.404  0.020  1.404
 D61  C38  C39   single    1.539  0.020  1.539
 D61  C39  O40   deloc     1.249  0.020  1.249
 D61  C39  O41   deloc     1.242  0.020  1.242
 D61  C42  O43   deloc     1.241  0.020  1.241
 D61  C42  O44   deloc     1.248  0.020  1.248
 D61  C1   H1    single    0.930  0.020  1.080
 D61  C2   H2    single    0.930  0.020  1.080
 D61  C3   H3    single    0.930  0.020  1.080
 D61  C6   H6    single    0.930  0.020  1.080
 D61  C7   H7    single    0.930  0.020  1.080
 D61  C8   H8    single    0.930  0.020  1.080
 D61  C10  H10   single    0.930  0.020  1.080
 D61  C11  H11   single    0.970  0.020  1.090
 D61  C11  H11A  single    0.970  0.020  1.090
 D61  C12  H12   single    0.970  0.020  1.090
 D61  C12  H12A  single    0.970  0.020  1.090
 D61  C13  H13   single    0.970  0.020  1.090
 D61  C13  H13A  single    0.970  0.020  1.090
 D61  C14  H14   single    0.970  0.020  1.090
 D61  C14  H14A  single    0.970  0.020  1.090
 D61  C15  H15   single    0.970  0.020  1.090
 D61  C15  H15A  single    0.970  0.020  1.090
 D61  N16  HN16  single    0.860  0.020  1.020
 D61  C19  H19   single    0.970  0.020  1.090
 D61  C21  H21   single    0.970  0.020  1.090
 D61  C21  H21A  single    0.970  0.020  1.090
 D61  C22  H22   single    0.970  0.020  1.090
 D61  C22  H22A  single    0.970  0.020  1.090
 D61  C23  H23   single    0.970  0.020  1.090
 D61  C23  H23A  single    0.970  0.020  1.090
 D61  C24  H24   single    0.970  0.020  1.090
 D61  C24  H24A  single    0.970  0.020  1.090
 D61  C25  H25   single    0.970  0.020  1.090
 D61  C25  H25A  single    0.970  0.020  1.090
 D61  C27  H27   single    0.930  0.020  1.080
 D61  C28  H28   single    0.930  0.020  1.080
 D61  C31  H31   single    0.930  0.020  1.080
 D61  C32  H32   single    0.930  0.020  1.080
 D61  C33  H33   single    0.930  0.020  1.080
 D61  C34  H34   single    0.930  0.020  1.080
 D61  C35  H35   single    0.930  0.020  1.080
 D61  C36  H36   single    0.970  0.020  1.090
 D61  C38  H38   single    0.970  0.020  1.090
 D61  C38  H38A  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
 D61  H1    C1   C6   120.15  3.000
 D61  H1    C1   C2   119.67  3.000
 D61  C6    C1   C2   120.18  3.000
 D61  H2    C2   C3   120.06  3.000
 D61  H2    C2   C1   119.59  3.000
 D61  C3    C2   C1   120.35  3.000
 D61  H3    C3   C4   118.85  3.000
 D61  H3    C3   C2   120.39  3.000
 D61  C4    C3   C2   120.76  3.000
 D61  C10   C4   C5   119.19  3.000
 D61  C10   C4   C3   121.99  3.000
 D61  C5    C4   C3   118.82  3.000
 D61  C7    C5   C6   122.22  3.000
 D61  C7    C5   C4   118.57  3.000
 D61  C6    C5   C4   119.21  3.000
 D61  H6    C6   C5   118.93  3.000
 D61  H6    C6   C1   120.39  3.000
 D61  C5    C6   C1   120.68  3.000
 D61  H7    C7   C8   120.32  3.000
 D61  H7    C7   C5   118.98  3.000
 D61  C8    C7   C5   120.69  3.000
 D61  H8    C8   C9   118.93  3.000
 D61  H8    C8   C7   119.74  3.000
 D61  C9    C8   C7   121.33  3.000
 D61  C11   C9   C10  121.74  3.000
 D61  C11   C9   C8   119.56  3.000
 D61  C10   C9   C8   118.66  3.000
 D61  H10   C10  C9   119.88  3.000
 D61  H10   C10  C4   118.57  3.000
 D61  C9    C10  C4   121.55  3.000
 D61  H11A  C11  H11  106.48  3.000
 D61  H11A  C11  C12  108.88  3.000
 D61  H11   C11  C12  109.15  3.000
 D61  H11A  C11  C9   109.64  3.000
 D61  H11   C11  C9   110.12  3.000
 D61  C12   C11  C9   112.39  3.000
 D61  H12A  C12  H12  106.25  3.000
 D61  H12A  C12  C13  110.35  3.000
 D61  H12   C12  C13  109.52  3.000
 D61  H12A  C12  C11  109.24  3.000
 D61  H12   C12  C11  109.51  3.000
 D61  C13   C12  C11  111.80  3.000
 D61  H13A  C13  H13  106.16  3.000
 D61  H13A  C13  C14  109.68  3.000
 D61  H13   C13  C14  109.64  3.000
 D61  H13A  C13  C12  108.13  3.000
 D61  H13   C13  C12  109.37  3.000
 D61  C14   C13  C12  113.58  3.000
 D61  H14A  C14  H14  106.15  3.000
 D61  H14A  C14  C15  108.14  3.000
 D61  H14   C14  C15  109.01  3.000
 D61  H14A  C14  C13  109.86  3.000
 D61  H14   C14  C13  109.64  3.000
 D61  C15   C14  C13  113.76  3.000
 D61  H15A  C15  H15  107.04  3.000
 D61  H15A  C15  N16  108.27  3.000
 D61  H15   C15  N16  108.67  3.000
 D61  H15A  C15  C14  110.60  3.000
 D61  H15   C15  C14  109.79  3.000
 D61  N16   C15  C14  112.31  3.000
 D61  HN16  N16  C17  117.64  3.000
 D61  HN16  N16  C15  116.28  3.000
 D61  C17   N16  C15  124.08  3.000
 D61  C19   C17  O18  122.68  3.000
 D61  C19   C17  N16  113.66  3.000
 D61  O18   C17  N16  123.66  3.000
 D61  H19   C19  C36  106.16  3.000
 D61  H19   C19  O20  110.64  3.000
 D61  C36   C19  O20  110.06  3.000
 D61  H19   C19  C17  108.42  3.000
 D61  C36   C19  C17  111.46  3.000
 D61  O20   C19  C17  110.03  3.000
 D61  C21   O20  C19  113.07  3.000
 D61  H21A  C21  H21  106.31  3.000
 D61  H21A  C21  C22  109.67  3.000
 D61  H21   C21  C22  110.01  3.000
 D61  H21A  C21  O20  109.74  3.000
 D61  H21   C21  O20  110.98  3.000
 D61  C22   C21  O20  110.07  3.000
 D61  H22A  C22  H22  106.02  3.000
 D61  H22A  C22  C23  109.80  3.000
 D61  H22   C22  C23  109.18  3.000
 D61  H22A  C22  C21  109.03  3.000
 D61  H22   C22  C21  107.37  3.000
 D61  C23   C22  C21  115.04  3.000
 D61  H23A  C23  H23  106.07  3.000
 D61  H23A  C23  C24  109.48  3.000
 D61  H23   C23  C24  109.03  3.000
 D61  H23A  C23  C22  109.97  3.000
 D61  H23   C23  C22  108.40  3.000
 D61  C24   C23  C22  113.60  3.000
 D61  H24A  C24  H24  106.13  3.000
 D61  H24A  C24  C25  109.02  3.000
 D61  H24   C24  C25  108.88  3.000
 D61  H24A  C24  C23  109.73  3.000
 D61  H24   C24  C23  110.15  3.000
 D61  C25   C24  C23  112.72  3.000
 D61  H25A  C25  H25  106.75  3.000
 D61  H25A  C25  C26  109.60  3.000
 D61  H25   C25  C26  110.09  3.000
 D61  H25A  C25  C24  109.17  3.000
 D61  H25   C25  C24  109.33  3.000
 D61  C26   C25  C24  111.76  3.000
 D61  C31   C26  C27  118.62  3.000
 D61  C31   C26  C25  121.50  3.000
 D61  C27   C26  C25  119.82  3.000
 D61  H27   C27  C28  119.73  3.000
 D61  H27   C27  C26  118.94  3.000
 D61  C28   C27  C26  121.33  3.000
 D61  H28   C28  C29  119.05  3.000
 D61  H28   C28  C27  120.25  3.000
 D61  C29   C28  C27  120.69  3.000
 D61  C35   C29  C30  119.17  3.000
 D61  C35   C29  C28  122.23  3.000
 D61  C30   C29  C28  118.60  3.000
 D61  C32   C30  C31  122.00  3.000
 D61  C32   C30  C29  118.87  3.000
 D61  C31   C30  C29  119.13  3.000
 D61  H31   C31  C30  118.54  3.000
 D61  H31   C31  C26  119.83  3.000
 D61  C30   C31  C26  121.63  3.000
 D61  H32   C32  C33  120.32  3.000
 D61  H32   C32  C30  118.96  3.000
 D61  C33   C32  C30  120.73  3.000
 D61  H33   C33  C34  119.57  3.000
 D61  H33   C33  C32  120.08  3.000
 D61  C34   C33  C32  120.35  3.000
 D61  H34   C34  C35  120.13  3.000
 D61  H34   C34  C33  119.63  3.000
 D61  C35   C34  C33  120.23  3.000
 D61  H35   C35  C34  120.44  3.000
 D61  H35   C35  C29  118.92  3.000
 D61  C34   C35  C29  120.64  3.000
 D61  H36   C36  C42  107.16  3.000
 D61  H36   C36  O37  110.59  3.000
 D61  C42   C36  O37  115.11  3.000
 D61  H36   C36  C19  106.29  3.000
 D61  C42   C36  C19  108.70  3.000
 D61  O37   C36  C19  108.62  3.000
 D61  C38   O37  C36  114.01  3.000
 D61  H38A  C38  H38  106.01  3.000
 D61  H38A  C38  C39  108.22  3.000
 D61  H38   C38  C39  108.37  3.000
 D61  H38A  C38  O37  110.38  3.000
 D61  H38   C38  O37  111.35  3.000
 D61  C39   C38  O37  112.26  3.000
 D61  O41   C39  O40  127.62  3.000
 D61  O41   C39  C38  118.57  3.000
 D61  O40   C39  C38  113.82  3.000
 D61  O44   C42  O43  127.75  3.000
 D61  O44   C42  C36  114.27  3.000
 D61  O43   C42  C36  117.98  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
 D61  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 D61  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 D61  CONST_03  C7    C5   C6   C1    180.00   0.0  0
 D61  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 D61  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 D61  CONST_06  C10   C4   C3   C2    180.00   0.0  0
 D61  CONST_07  C6    C1   C2   C3      0.00   0.0  0
 D61  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 D61  CONST_09  C7    C5   C4   C3    180.00   0.0  0
 D61  CONST_10  C9    C10  C4   C3    180.00   0.0  0
 D61  CONST_11  C8    C7   C5   C4      0.00   0.0  0
 D61  CONST_12  C8    C9   C10  C4      0.00   0.0  0
 D61  CONST_13  C9    C10  C4   C5      0.00   0.0  0
 D61  CONST_14  C9    C8   C7   C5      0.00   0.0  0
 D61  CONST_15  C10   C4   C5   C6    180.00   0.0  0
 D61  CONST_16  C8    C7   C5   C6    180.00   0.0  0
 D61  CONST_17  C10   C4   C5   C7      0.00   0.0  0
 D61  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 D61  CONST_19  C29   C28  C27  C26     0.00   0.0  0
 D61  CONST_20  C29   C30  C31  C26     0.00   0.0  0
 D61  CONST_21  C32   C30  C31  C26   180.00   0.0  0
 D61  CONST_22  C30   C31  C26  C27     0.00   0.0  0
 D61  CONST_23  C30   C29  C28  C27     0.00   0.0  0
 D61  CONST_24  C35   C29  C28  C27   180.00   0.0  0
 D61  CONST_25  C31   C26  C27  C28     0.00   0.0  0
 D61  CONST_26  C31   C30  C29  C28     0.00   0.0  0
 D61  CONST_27  C32   C30  C29  C28   180.00   0.0  0
 D61  CONST_28  C34   C35  C29  C28   180.00   0.0  0
 D61  CONST_29  C33   C32  C30  C29     0.00   0.0  0
 D61  CONST_30  C33   C34  C35  C29     0.00   0.0  0
 D61  CONST_31  C34   C35  C29  C30     0.00   0.0  0
 D61  CONST_32  C34   C33  C32  C30     0.00   0.0  0
 D61  CONST_33  C35   C29  C30  C31   180.00   0.0  0
 D61  CONST_34  C33   C32  C30  C31   180.00   0.0  0
 D61  CONST_35  C35   C29  C30  C32     0.00   0.0  0
 D61  CONST_36  C35   C34  C33  C32     0.00   0.0  0
 D61  CONST_37  C11   C9   C10  C4    180.00   0.0  0
 D61  CONST_38  C11   C9   C8   C7    180.00   0.0  0
 D61  CONST_39  C28   C27  C26  C25   180.00   0.0  0
 D61  CONST_40  C30   C31  C26  C25   180.00   0.0  0
 D61  CONST_41  H3    C3   C2   C1    180.00   0.0  0
 D61  CONST_42  H6    C6   C1   C2    180.00   0.0  0
 D61  CONST_43  H1    C1   C2   C3    180.00   0.0  0
 D61  CONST_44  H10   C10  C4   C3      0.00   0.0  0
 D61  CONST_45  H2    C2   C3   C4    180.00   0.0  0
 D61  CONST_46  H7    C7   C5   C4    180.00   0.0  0
 D61  CONST_47  H8    C8   C7   C5    180.00   0.0  0
 D61  CONST_48  H28   C28  C27  C26   180.00   0.0  0
 D61  CONST_49  H31   C31  C26  C27   180.00   0.0  0
 D61  CONST_50  H35   C35  C29  C28     0.00   0.0  0
 D61  CONST_51  H27   C27  C28  C29   180.00   0.0  0
 D61  CONST_52  H32   C32  C30  C29   180.00   0.0  0
 D61  CONST_53  H34   C34  C35  C29   180.00   0.0  0
 D61  CONST_54  H33   C33  C32  C30   180.00   0.0  0
 D61  CONST_55  O18   C17  N16  C15     0.00   0.0  0
 D61  CONST_56  C19   C17  N16  C15   180.00   0.0  0
 D61  CONST_57  HN16  N16  C17  O18   180.00   0.0  0
 D61  Var_01    C12   C11  C9   C8     80.85  30.0  2
 D61  Var_02    C27   C26  C25  C24   -87.61  30.0  2
 D61  Var_03    C13   C12  C11  C9   -176.46  30.0  3
 D61  Var_04    C26   C25  C24  C23   176.05  30.0  3
 D61  Var_05    C14   C13  C12  C11   178.23  30.0  3
 D61  Var_06    C15   C14  C13  C12  -176.89  30.0  3
 D61  Var_07    N16   C15  C14  C13    61.01  30.0  3
 D61  Var_08    C17   N16  C15  C14   -97.11  30.0  3
 D61  Var_09    C22   C21  O20  C19  -166.34  30.0  3
 D61  Var_10    C23   C22  C21  O20    66.99  30.0  3
 D61  Var_11    C24   C23  C22  C21    63.39  30.0  3
 D61  Var_12    C25   C24  C23  C22   174.68  30.0  3
 D61  Var_13    C39   C38  O37  C36   179.06  30.0  3
 D61  Var_14    O40   C39  C38  O37   179.65  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
 D61  chir_01  C19  C17  O20  C36  positiv
 D61  chir_02  C36  O37  C19  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
 D61  plan-1  C1    0.020
 D61  plan-1  C2    0.020
 D61  plan-1  C3    0.020
 D61  plan-1  C4    0.020
 D61  plan-1  C5    0.020
 D61  plan-1  C6    0.020
 D61  plan-1  C7    0.020
 D61  plan-1  C8    0.020
 D61  plan-1  C9    0.020
 D61  plan-1  C10   0.020
 D61  plan-1  C11   0.020
 D61  plan-1  H1    0.020
 D61  plan-1  H2    0.020
 D61  plan-1  H3    0.020
 D61  plan-1  H6    0.020
 D61  plan-1  H7    0.020
 D61  plan-1  H8    0.020
 D61  plan-1  H10   0.020
 D61  plan-2  C25   0.020
 D61  plan-2  C26   0.020
 D61  plan-2  C27   0.020
 D61  plan-2  C28   0.020
 D61  plan-2  C29   0.020
 D61  plan-2  C30   0.020
 D61  plan-2  C31   0.020
 D61  plan-2  C32   0.020
 D61  plan-2  C33   0.020
 D61  plan-2  C34   0.020
 D61  plan-2  C35   0.020
 D61  plan-2  H27   0.020
 D61  plan-2  H28   0.020
 D61  plan-2  H31   0.020
 D61  plan-2  H32   0.020
 D61  plan-2  H33   0.020
 D61  plan-2  H34   0.020
 D61  plan-2  H35   0.020
 D61  plan-3  C15   0.020
 D61  plan-3  N16   0.020
 D61  plan-3  C17   0.020
 D61  plan-3  O18   0.020
 D61  plan-3  C19   0.020
 D61  plan-3  HN16  0.020
 D61  plan-4  C38   0.020
 D61  plan-4  C39   0.020
 D61  plan-4  O40   0.020
 D61  plan-4  O41   0.020
 D61  plan-5  C36   0.020
 D61  plan-5  C42   0.020
 D61  plan-5  O43   0.020
 D61  plan-5  O44   0.020

