# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 25 05:38:20 2021
#   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  85  44  .  2022-03-18  2022-11-17
;
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  -0.263  22.5774    1.1680  52.0601
 D61  C2    C  CR16  0  -0.261  21.2219    1.4340  52.3486
 D61  C3    C  CR16  0  -0.317  20.3710    0.4122  52.6726
 D61  C4    C  CR66  0   0.137  20.8314   -0.9247  52.7256
 D61  C5    C  CR66  0   0.094  22.1953   -1.1902  52.4386
 D61  C6    C  CR16  0  -0.310  23.0518   -0.1151  52.1047
 D61  C7    C  CR16  0  -0.298  22.6517   -2.5283  52.4969
 D61  C8    C  CR16  0  -0.304  21.7969   -3.5423  52.8252
 D61  C9    C  CR6   0   0.141  20.4315   -3.2917  53.1114
 D61  C10   C  CR16  0  -0.392  19.9733   -2.0005  53.0569
 D61  C11   C  CH2   0  -0.515  19.5375   -4.4296  53.5104
 D61  C12   C  CH2   0  -0.404  19.6825   -4.7880  54.9915
 D61  C13   C  CH2   0  -0.439  18.8350   -5.9937  55.3713
 D61  C14   C  CH2   0  -0.422  18.9398   -6.3694  56.8433
 D61  C15   C  CH2   0  -0.304  17.9426   -7.4419  57.2746
 D61  N16   N  NH1   0  -0.626  18.0470   -8.6609  56.4998
 D61  C17   C  C     0   0.516  17.2452   -8.9651  55.4654
 D61  O18   O  O     0  -0.450  16.2875   -8.3020  55.1125
 D61  C19   C  CH1   0  -0.047  17.6170  -10.2811  54.7624
 D61  O20   O  O2    0  -0.485  17.2232  -10.2602  53.4291
 D61  C21   C  CH2   0  -0.167  18.0791   -9.4993  52.5954
 D61  C22   C  CH2   0  -0.473  17.3649   -9.1708  51.3010
 D61  C23   C  CH2   0  -0.424  16.1453   -8.2670  51.4676
 D61  C24   C  CH2   0  -0.423  16.4769   -6.8606  51.9502
 D61  C25   C  CH2   0  -0.502  15.2278   -5.9837  52.0632
 D61  C26   C  CR6   0   0.133  15.5198   -4.6562  52.7006
 D61  C27   C  CR16  0  -0.298  15.5962   -4.5648  54.1125
 D61  C28   C  CR16  0  -0.297  15.8964   -3.3849  54.7323
 D61  C29   C  CR66  0   0.094  16.1366   -2.2130  53.9767
 D61  C30   C  CR66  0   0.133  16.0648   -2.2906  52.5617
 D61  C31   C  CR16  0  -0.389  15.7553   -3.5307  51.9544
 D61  C32   C  CR16  0  -0.316  16.2972   -1.1207  51.8003
 D61  C33   C  CR16  0  -0.262  16.5803    0.0691  52.4147
 D61  C34   C  CR16  0  -0.270  16.6515    0.1452  53.8222
 D61  C35   C  CR16  0  -0.306  16.4374   -0.9715  54.5842
 D61  C36   C  CH1   0  -0.091  16.9103  -11.4606  55.4437
 D61  O37   O  O2    0  -0.468  15.5365  -11.2469  55.5558
 D61  C38   C  CH2   0  -0.266  15.0932  -10.9484  56.8482
 D61  C39   C  C     0   0.504  13.6333  -10.5707  56.8499
 D61  O40   O  O     0  -0.453  13.0884  -10.1582  57.8432
 D61  O41   O  OH1   0  -0.573  13.0324  -10.7539  55.6911
 D61  C42   C  C     0   0.525  17.1251  -12.7188  54.6117
 D61  O43   O  O     0  -0.418  16.2432  -13.3834  54.1423
 D61  O44   O  OH1   0  -0.592  18.4155  -12.9932  54.4948
 D61  H1    H  HCR6  0   0.256  23.2406    1.9847  51.8054
 D61  H2    H  HCR6  0   0.255  20.8580    2.4529  52.3139
 D61  H3    H  HCR6  0   0.257  19.3305    0.6128  52.8959
 D61  H6    H  HCR6  0   0.253  24.0930   -0.3216  51.8863
 D61  H7    H  HCR6  0   0.251  23.6910   -2.7390  52.2739
 D61  H8    H  HCR6  0   0.246  22.1620   -4.5624  52.8642
 D61  H10   H  HCR6  0   0.252  18.9302   -1.7915  53.2724
 D61  H11   H  HCH2  0   0.255  18.4938   -4.1789  53.3015
 D61  H11A  H  HCH2  0   0.231  19.7747   -5.3108  52.9065
 D61  H12   H  HCH2  0   0.219  20.7351   -4.9847  55.2220
 D61  H12A  H  HCH2  0   0.217  19.3905   -3.9230  55.5960
 D61  H13   H  HCH2  0   0.237  17.7926   -5.7914  55.1158
 D61  H13A  H  HCH2  0   0.212  19.1369   -6.8473  54.7557
 D61  H14   H  HCH2  0   0.221  19.9586   -6.7006  57.0695
 D61  H14A  H  HCH2  0   0.224  18.7606   -5.4876  57.4662
 D61  H15   H  HCH2  0   0.253  18.0966   -7.6897  58.3261
 D61  H15A  H  HCH2  0   0.244  16.9238   -7.0684  57.1777
 D61  HN16  H  HNH1  0   0.398  18.8605   -9.2355  56.6566
 D61  H19   H  HCH1  0   0.255  18.7006  -10.4422  54.8578
 D61  H21   H  HCH2  0   0.207  18.3898   -8.5745  53.0963
 D61  H21A  H  HCH2  0   0.224  18.9964  -10.0661  52.3901
 D61  H22   H  HCH2  0   0.226  18.0920   -8.6944  50.6365
 D61  H22A  H  HCH2  0   0.233  17.0710  -10.1032  50.8097
 D61  H23   H  HCH2  0   0.217  15.6252   -8.2040  50.5064
 D61  H23A  H  HCH2  0   0.225  15.4448   -8.7265  52.1695
 D61  H24   H  HCH2  0   0.244  16.9600   -6.9065  52.9284
 D61  H24A  H  HCH2  0   0.212  17.1925   -6.3853  51.2714
 D61  H25   H  HCH2  0   0.234  14.7914   -5.8370  51.0714
 D61  H25A  H  HCH2  0   0.233  14.4803   -6.5142  52.6607
 D61  H27   H  HCR6  0   0.252  15.4237   -5.4582  54.7024
 D61  H28   H  HCR6  0   0.248  15.9508   -3.3339  55.8134
 D61  H31   H  HCR6  0   0.241  15.7015   -3.5802  50.8718
 D61  H32   H  HCR6  0   0.252  16.2460   -1.1794  50.7196
 D61  H33   H  HCR6  0   0.259  16.7528    0.9578  51.8213
 D61  H34   H  HCR6  0   0.260  16.8796    1.0914  54.2960
 D61  H35   H  HCR6  0   0.253  16.4926   -0.9156  55.6650
 D61  H36   H  HCH1  0   0.289  17.3827  -11.6289  56.4219
 D61  H38   H  HCH2  0   0.272  15.2075  -11.8062  57.5257
 D61  H38A  H  HCH2  0   0.257  15.6397  -10.1175  57.3081
 D61  H41   H  HOH1  0   0.486  12.0970  -10.5096  55.7653
 D61  H44   H  HOH1  0   0.489  18.5436  -13.7879  53.9547

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  1.415  0.020  1.415
 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    1.527  0.020  1.527
 D61  C15  N16   single    1.448  0.020  1.448
 D61  N16  C17   single    1.344  0.020  1.344
 D61  C17  O18   double    1.217  0.020  1.217
 D61  C17  C19   single    1.538  0.020  1.538
 D61  C19  O20   single    1.390  0.020  1.390
 D61  C19  C36   single    1.535  0.020  1.535
 D61  O20  C21   single    1.417  0.020  1.417
 D61  C21  C22   single    1.514  0.020  1.514
 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    1.501  0.020  1.501
 D61  C26  C27   aromatic  1.417  0.020  1.417
 D61  C26  C31   aromatic  1.371  0.020  1.371
 D61  C27  C28   aromatic  1.366  0.020  1.366
 D61  C28  C29   aromatic  1.415  0.020  1.415
 D61  C29  C30   aromatic  1.419  0.020  1.419
 D61  C29  C35   aromatic  1.414  0.020  1.414
 D61  C30  C31   aromatic  1.415  0.020  1.415
 D61  C30  C32   aromatic  1.415  0.020  1.415
 D61  C32  C33   aromatic  1.369  0.020  1.369
 D61  C33  C34   aromatic  1.411  0.020  1.411
 D61  C34  C35   aromatic  1.369  0.020  1.369
 D61  C36  O37   single    1.395  0.020  1.395
 D61  C36  C42   single    1.524  0.020  1.524
 D61  O37  C38   single    1.399  0.020  1.399
 D61  C38  C39   single    1.508  0.020  1.508
 D61  C39  O40   double    1.206  0.020  1.206
 D61  C39  O41   single    1.318  0.020  1.318
 D61  C42  O43   double    1.200  0.020  1.200
 D61  C42  O44   single    1.324  0.020  1.324
 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
 D61  O41  H41   single    0.850  0.020  0.980
 D61  O44  H44   single    0.850  0.020  0.980

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   120.18  3.000
 D61  H1    C1   C2   119.63  3.000
 D61  C6    C1   C2   120.19  3.000
 D61  H2    C2   C3   120.09  3.000
 D61  H2    C2   C1   119.59  3.000
 D61  C3    C2   C1   120.32  3.000
 D61  H3    C3   C4   118.68  3.000
 D61  H3    C3   C2   120.52  3.000
 D61  C4    C3   C2   120.80  3.000
 D61  C10   C4   C5   119.20  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   118.60  3.000
 D61  C6    C5   C4   119.18  3.000
 D61  H6    C6   C5   118.98  3.000
 D61  H6    C6   C1   120.33  3.000
 D61  C5    C6   C1   120.69  3.000
 D61  H7    C7   C8   120.34  3.000
 D61  H7    C7   C5   119.00  3.000
 D61  C8    C7   C5   120.66  3.000
 D61  H8    C8   C9   118.91  3.000
 D61  H8    C8   C7   119.75  3.000
 D61  C9    C8   C7   121.33  3.000
 D61  C11   C9   C10  121.70  3.000
 D61  C11   C9   C8   119.56  3.000
 D61  C10   C9   C8   118.71  3.000
 D61  H10   C10  C9   119.64  3.000
 D61  H10   C10  C4   118.86  3.000
 D61  C9    C10  C4   121.50  3.000
 D61  H11A  C11  H11  106.63  3.000
 D61  H11A  C11  C12  108.96  3.000
 D61  H11   C11  C12  109.21  3.000
 D61  H11A  C11  C9   109.55  3.000
 D61  H11   C11  C9   110.11  3.000
 D61  C12   C11  C9   112.23  3.000
 D61  H12A  C12  H12  106.37  3.000
 D61  H12A  C12  C13  109.85  3.000
 D61  H12   C12  C13  109.90  3.000
 D61  H12A  C12  C11  108.90  3.000
 D61  H12   C12  C11  109.67  3.000
 D61  C13   C12  C11  111.97  3.000
 D61  H13A  C13  H13  106.02  3.000
 D61  H13A  C13  C14  109.40  3.000
 D61  H13   C13  C14  109.72  3.000
 D61  H13A  C13  C12  108.90  3.000
 D61  H13   C13  C12  109.05  3.000
 D61  C14   C13  C12  113.47  3.000
 D61  H14A  C14  H14  106.17  3.000
 D61  H14A  C14  C15  107.36  3.000
 D61  H14   C14  C15  109.69  3.000
 D61  H14A  C14  C13  109.89  3.000
 D61  H14   C14  C13  109.77  3.000
 D61  C15   C14  C13  113.67  3.000
 D61  H15A  C15  H15  107.19  3.000
 D61  H15A  C15  N16  107.96  3.000
 D61  H15   C15  N16  108.31  3.000
 D61  H15A  C15  C14  110.18  3.000
 D61  H15   C15  C14  109.85  3.000
 D61  N16   C15  C14  113.15  3.000
 D61  HN16  N16  C17  118.18  3.000
 D61  HN16  N16  C15  117.04  3.000
 D61  C17   N16  C15  124.01  3.000
 D61  C19   C17  O18  121.60  3.000
 D61  C19   C17  N16  113.67  3.000
 D61  O18   C17  N16  124.71  3.000
 D61  H19   C19  C36  107.61  3.000
 D61  H19   C19  O20  111.38  3.000
 D61  C36   C19  O20  107.87  3.000
 D61  H19   C19  C17  108.91  3.000
 D61  C36   C19  C17  110.09  3.000
 D61  O20   C19  C17  110.92  3.000
 D61  C21   O20  C19  113.66  3.000
 D61  H21A  C21  H21  106.51  3.000
 D61  H21A  C21  C22  110.26  3.000
 D61  H21   C21  C22  109.94  3.000
 D61  H21A  C21  O20  109.73  3.000
 D61  H21   C21  O20  110.81  3.000
 D61  C22   C21  O20  109.54  3.000
 D61  H22A  C22  H22  106.07  3.000
 D61  H22A  C22  C23  109.80  3.000
 D61  H22   C22  C23  109.83  3.000
 D61  H22A  C22  C21  109.00  3.000
 D61  H22   C22  C21  107.46  3.000
 D61  C23   C22  C21  114.32  3.000
 D61  H23A  C23  H23  106.48  3.000
 D61  H23A  C23  C24  108.91  3.000
 D61  H23   C23  C24  109.17  3.000
 D61  H23A  C23  C22  109.46  3.000
 D61  H23   C23  C22  108.53  3.000
 D61  C24   C23  C22  114.02  3.000
 D61  H24A  C24  H24  106.53  3.000
 D61  H24A  C24  C25  109.30  3.000
 D61  H24   C24  C25  108.61  3.000
 D61  H24A  C24  C23  110.28  3.000
 D61  H24   C24  C23  109.96  3.000
 D61  C25   C24  C23  112.01  3.000
 D61  H25A  C25  H25  106.73  3.000
 D61  H25A  C25  C26  109.25  3.000
 D61  H25   C25  C26  110.13  3.000
 D61  H25A  C25  C24  108.67  3.000
 D61  H25   C25  C24  109.61  3.000
 D61  C26   C25  C24  112.29  3.000
 D61  C31   C26  C27  118.69  3.000
 D61  C31   C26  C25  121.89  3.000
 D61  C27   C26  C25  119.38  3.000
 D61  H27   C27  C28  119.98  3.000
 D61  H27   C27  C26  118.70  3.000
 D61  C28   C27  C26  121.31  3.000
 D61  H28   C28  C29  119.03  3.000
 D61  H28   C28  C27  120.28  3.000
 D61  C29   C28  C27  120.68  3.000
 D61  C35   C29  C30  119.15  3.000
 D61  C35   C29  C28  122.25  3.000
 D61  C30   C29  C28  118.60  3.000
 D61  C32   C30  C31  121.97  3.000
 D61  C32   C30  C29  118.89  3.000
 D61  C31   C30  C29  119.14  3.000
 D61  H31   C31  C30  118.62  3.000
 D61  H31   C31  C26  119.81  3.000
 D61  C30   C31  C26  121.57  3.000
 D61  H32   C32  C33  120.31  3.000
 D61  H32   C32  C30  118.96  3.000
 D61  C33   C32  C30  120.73  3.000
 D61  H33   C33  C34  119.63  3.000
 D61  H33   C33  C32  120.04  3.000
 D61  C34   C33  C32  120.33  3.000
 D61  H34   C34  C35  120.16  3.000
 D61  H34   C34  C33  119.63  3.000
 D61  C35   C34  C33  120.21  3.000
 D61  H35   C35  C34  120.34  3.000
 D61  H35   C35  C29  118.98  3.000
 D61  C34   C35  C29  120.68  3.000
 D61  H36   C36  C42  107.40  3.000
 D61  H36   C36  O37  112.04  3.000
 D61  C42   C36  O37  108.02  3.000
 D61  H36   C36  C19  108.35  3.000
 D61  C42   C36  C19  109.11  3.000
 D61  O37   C36  C19  111.80  3.000
 D61  C38   O37  C36  114.78  3.000
 D61  H38A  C38  H38  106.34  3.000
 D61  H38A  C38  C39  107.01  3.000
 D61  H38   C38  C39  107.19  3.000
 D61  H38A  C38  O37  113.06  3.000
 D61  H38   C38  O37  111.72  3.000
 D61  C39   C38  O37  111.18  3.000
 D61  O41   C39  O40  124.45  3.000
 D61  O41   C39  C38  113.93  3.000
 D61  O40   C39  C38  121.61  3.000
 D61  H41   O41  C39  109.72  3.000
 D61  O44   C42  O43  124.53  3.000
 D61  O44   C42  C36  110.90  3.000
 D61  O43   C42  C36  124.57  3.000
 D61  H44   O44  C42  110.35  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  CONST_58  H44   O44  C42  C36   180.00   0.0  0
 D61  CONST_59  H41   O41  C39  C38   180.00   0.0  0
 D61  Var_01    C12   C11  C9   C8     81.14  30.0  2
 D61  Var_02    C27   C26  C25  C24   -81.48  30.0  2
 D61  Var_03    C13   C12  C11  C9   -176.66  30.0  3
 D61  Var_04    C26   C25  C24  C23   172.77  30.0  3
 D61  Var_05    C14   C13  C12  C11  -179.25  30.0  3
 D61  Var_06    C15   C14  C13  C12   171.51  30.0  3
 D61  Var_07    N16   C15  C14  C13    56.70  30.0  3
 D61  Var_08    C17   N16  C15  C14   -98.41  30.0  3
 D61  Var_09    C22   C21  O20  C19  -162.27  30.0  3
 D61  Var_10    C23   C22  C21  O20    64.73  30.0  3
 D61  Var_11    C24   C23  C22  C21    65.83  30.0  3
 D61  Var_12    C25   C24  C23  C22   178.39  30.0  3
 D61  Var_13    C39   C38  O37  C36   173.15  30.0  3
 D61  Var_14    O40   C39  C38  O37  -173.02  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-4  H41   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
 D61  plan-5  H44   0.020

