# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 16:49:18 2022
#   Inital geometry file: a 196 line input string
#   Ligand name: 1,1',1'',1''',1''''-[(3R,5S,7S,9R)-decane-1,3,5,7,9-pentayl]penta(pyrrolidin-2-one)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C[C@@H](C[C@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=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
 Y24  Y24  1,1',1'',1''',1''''-[(3R,5S,7S,9R)-decane-1,3,5,7,9-pentayl]penta(pyrrolidin-2-one)  ligand  87  40  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y24
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
 Y24  C11  C  CH3   0  -0.715  32.2148  48.4296  -11.3961
 Y24  C01  C  CH1   0  -0.058  31.5004  47.7919  -10.2145
 Y24  C02  C  CH2   0  -0.451  30.9830  46.3752  -10.5175
 Y24  C03  C  CH1   0  -0.102  30.1975  46.1477  -11.8056
 Y24  C04  C  CH2   0  -0.433  29.9326  44.6566  -12.0808
 Y24  C05  C  CH1   0  -0.087  31.0507  43.8295  -12.7416
 Y24  C06  C  CH2   0  -0.462  32.1750  43.3914  -11.7982
 Y24  C07  C  CH1   0  -0.061  32.8646  42.0787  -12.2039
 Y24  C08  C  CH2   0  -0.481  33.6657  42.1509  -13.5034
 Y24  C09  C  CH2   0  -0.293  34.2974  40.8292  -13.9290
 Y24  C22  C  CH2   0  -0.276  29.8237  49.7613  -10.3527
 Y24  C23  C  CR5   0   0.524  30.1349  48.5990   -8.3470
 Y24  C24  C  CH2   0  -0.578  29.0936  49.6640   -8.0749
 Y24  C25  C  CH2   0  -0.471  29.2736  50.6394   -9.2290
 Y24  C26  C  CH2   0  -0.289  27.9292  46.6796  -10.7766
 Y24  C27  C  CH2   0  -0.471  26.6245  47.1013  -11.4571
 Y24  C28  C  CH2   0  -0.586  27.0812  48.0289  -12.5772
 Y24  C29  C  C     0   0.521  28.4935  47.5680  -12.8739
 Y24  C30  C  CR5   0   0.544  32.5250  45.2445  -14.2333
 Y24  C31  C  CH2   0  -0.569  32.5753  45.5188  -15.7223
 Y24  C32  C  CH2   0  -0.480  31.1714  45.1820  -16.2035
 Y24  C33  C  CH2   0  -0.279  30.7071  44.1313  -15.2000
 Y24  C34  C  CH2   0  -0.268  33.0821  40.5960  -10.1727
 Y24  C35  C  CH2   0  -0.478  34.2727  40.1929   -9.3067
 Y24  C36  C  CH2   0  -0.577  35.1509  41.4378   -9.3221
 Y24  C37  C  C     0   0.538  34.7812  42.1372  -10.6146
 Y24  C38  C  CH2   0  -0.268  32.2051  39.9464  -15.0259
 Y24  C39  C  CR5   0   0.533  33.2960  38.6220  -13.4280
 Y24  C40  C  CH2   0  -0.578  32.0445  37.8736  -13.8363
 Y24  C41  C  CH2   0  -0.477  31.6345  38.5332  -15.1469
 Y24  N03  N  NR5   0  -0.461  30.5069  48.6933   -9.6416
 Y24  N04  N  NT    0  -0.453  28.9296  46.8547  -11.8144
 Y24  N05  N  NR5   0  -0.472  31.4661  44.4409  -13.9984
 Y24  N06  N  NT    0  -0.476  33.6539  41.5666  -11.0918
 Y24  N07  N  NR5   0  -0.452  33.3281  39.7766  -14.1242
 Y24  O02  O  O     0  -0.496  30.5586  47.7807   -7.5451
 Y24  O03  O  O     0  -0.493  29.1359  47.8133  -13.8840
 Y24  O04  O  O     0  -0.494  33.3269  45.6645  -13.4128
 Y24  O06  O  O     0  -0.495  35.3885  43.0679  -11.1204
 Y24  H1   H  HCH3  0   0.245  32.6957  49.3635  -11.1045
 Y24  H2   H  HCH3  0   0.254  32.9877  47.7530  -11.7576
 Y24  H3   H  HCH3  0   0.233  31.5499  48.6391  -12.2345
 Y24  H4   H  HCH1  0   0.248  32.2478  47.6541   -9.4287
 Y24  H5   H  HCH2  0   0.246  30.4156  46.0051   -9.6594
 Y24  H6   H  HCH2  0   0.256  31.8701  45.7410  -10.5668
 Y24  H7   H  HCH1  0   0.262  30.7621  46.5546  -12.6443
 Y24  H8   H  HCH2  0   0.250  29.0673  44.6019  -12.7468
 Y24  H9   H  HCH2  0   0.241  29.6349  44.1442  -11.1614
 Y24  H10  H  HCH1  0   0.263  30.5503  42.9012  -13.0425
 Y24  H11  H  HCH2  0   0.261  32.9168  44.1707  -11.6439
 Y24  H12  H  HCH2  0   0.246  31.7047  43.2076  -10.8283
 Y24  H13  H  HCH1  0   0.246  32.0757  41.3339  -12.3515
 Y24  H14  H  HCH2  0   0.254  34.4552  42.8970  -13.4269
 Y24  H15  H  HCH2  0   0.252  33.0013  42.4936  -14.2981
 Y24  H16  H  HCH2  0   0.251  35.0243  40.4873  -13.1937
 Y24  H17  H  HCH2  0   0.249  34.8407  40.9911  -14.8649
 Y24  H18  H  HCH2  0   0.238  29.0184  49.3659  -10.9742
 Y24  H19  H  HCH2  0   0.257  30.5040  50.3068  -11.0045
 Y24  H20  H  HCH2  0   0.269  29.2264  50.1043   -7.0875
 Y24  H21  H  HCH2  0   0.267  28.1063  49.1913   -8.0921
 Y24  H22  H  HCH2  0   0.246  30.0063  51.4028   -8.9638
 Y24  H23  H  HCH2  0   0.252  28.3554  51.1449   -9.5210
 Y24  H24  H  HCH2  0   0.247  28.1548  47.3062   -9.9098
 Y24  H25  H  HCH2  0   0.258  27.9000  45.6453  -10.4310
 Y24  H26  H  HCH2  0   0.254  25.9339  47.5709  -10.7594
 Y24  H27  H  HCH2  0   0.248  26.1273  46.2263  -11.8775
 Y24  H28  H  HCH2  0   0.269  27.1123  49.0754  -12.2595
 Y24  H29  H  HCH2  0   0.274  26.4613  47.9830  -13.4719
 Y24  H30  H  HCH2  0   0.267  33.3265  44.8547  -16.1619
 Y24  H31  H  HCH2  0   0.269  32.8871  46.5427  -15.9235
 Y24  H32  H  HCH2  0   0.255  31.1354  44.8180  -17.2282
 Y24  H33  H  HCH2  0   0.245  30.5322  46.0638  -16.1374
 Y24  H34  H  HCH2  0   0.256  29.6347  44.1843  -15.0062
 Y24  H35  H  HCH2  0   0.243  30.9317  43.1128  -15.5367
 Y24  H36  H  HCH2  0   0.235  32.2816  41.0505   -9.5781
 Y24  H37  H  HCH2  0   0.251  32.6558  39.7542  -10.7173
 Y24  H38  H  HCH2  0   0.245  34.7973  39.3576   -9.7723
 Y24  H39  H  HCH2  0   0.252  33.9714  39.8848   -8.3075
 Y24  H40  H  HCH2  0   0.269  36.2203  41.2337   -9.2761
 Y24  H41  H  HCH2  0   0.266  34.9151  42.1145   -8.4951
 Y24  H42  H  HCH2  0   0.249  32.5393  40.3516  -15.9829
 Y24  H43  H  HCH2  0   0.238  31.4708  40.6453  -14.6106
 Y24  H44  H  HCH2  0   0.268  31.2940  38.0242  -13.0542
 Y24  H45  H  HCH2  0   0.269  32.2278  36.8026  -13.9114
 Y24  H46  H  HCH2  0   0.254  30.5591  38.5391  -15.3127
 Y24  H47  H  HCH2  0   0.248  32.0989  38.0159  -15.9876
 Y24  O07  O  O     0  -0.497  34.1190  38.2567  -12.6027

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
 Y24  C38  C41  single  1.529  0.020  1.529
 Y24  C38  N07  single  1.450  0.020  1.450
 Y24  C32  C33  single  1.525  0.020  1.525
 Y24  C32  C31  single  1.522  0.020  1.522
 Y24  C33  N05  single  1.455  0.020  1.455
 Y24  C41  C40  single  1.523  0.020  1.523
 Y24  C31  C30  single  1.515  0.020  1.515
 Y24  N07  C09  single  1.444  0.020  1.444
 Y24  N07  C39  single  1.349  0.020  1.349
 Y24  C09  C08  single  1.526  0.020  1.526
 Y24  C40  C39  single  1.514  0.020  1.514
 Y24  O03  C29  double  1.222  0.020  1.222
 Y24  C08  C07  single  1.528  0.020  1.528
 Y24  N05  C30  single  1.350  0.020  1.350
 Y24  N05  C05  single  1.458  0.020  1.458
 Y24  C30  O04  double  1.222  0.020  1.222
 Y24  C39  O07  double  1.221  0.020  1.221
 Y24  C29  C28  single  1.515  0.020  1.515
 Y24  C29  N04  single  1.350  0.020  1.350
 Y24  C28  C27  single  1.524  0.020  1.524
 Y24  O06  C37  double  1.221  0.020  1.221
 Y24  C05  C04  single  1.540  0.020  1.540
 Y24  C05  C06  single  1.532  0.020  1.532
 Y24  C27  C26  single  1.531  0.020  1.531
 Y24  C07  C06  single  1.537  0.020  1.537
 Y24  C07  N06  single  1.457  0.020  1.457
 Y24  C37  N06  single  1.351  0.020  1.351
 Y24  C37  C36  single  1.515  0.020  1.515
 Y24  N04  C03  single  1.452  0.020  1.452
 Y24  N04  C26  single  1.452  0.020  1.452
 Y24  C04  C03  single  1.539  0.020  1.539
 Y24  N06  C34  single  1.454  0.020  1.454
 Y24  C03  C02  single  1.526  0.020  1.526
 Y24  C11  C01  single  1.521  0.020  1.521
 Y24  C36  C35  single  1.524  0.020  1.524
 Y24  C35  C34  single  1.526  0.020  1.526
 Y24  C22  C25  single  1.529  0.020  1.529
 Y24  C22  N03  single  1.454  0.020  1.454
 Y24  C02  C01  single  1.538  0.020  1.538
 Y24  C01  N03  single  1.459  0.020  1.459
 Y24  C25  C24  single  1.522  0.020  1.522
 Y24  N03  C23  single  1.350  0.020  1.350
 Y24  C24  C23  single  1.514  0.020  1.514
 Y24  C23  O02  double  1.222  0.020  1.222
 Y24  C11  H1   single  0.970  0.020  1.090
 Y24  C11  H2   single  0.970  0.020  1.090
 Y24  C11  H3   single  0.970  0.020  1.090
 Y24  C01  H4   single  0.970  0.020  1.090
 Y24  C02  H5   single  0.970  0.020  1.090
 Y24  C02  H6   single  0.970  0.020  1.090
 Y24  C03  H7   single  0.970  0.020  1.090
 Y24  C04  H8   single  0.970  0.020  1.090
 Y24  C04  H9   single  0.970  0.020  1.090
 Y24  C05  H10  single  0.970  0.020  1.090
 Y24  C06  H11  single  0.970  0.020  1.090
 Y24  C06  H12  single  0.970  0.020  1.090
 Y24  C07  H13  single  0.970  0.020  1.090
 Y24  C08  H14  single  0.970  0.020  1.090
 Y24  C08  H15  single  0.970  0.020  1.090
 Y24  C09  H16  single  0.970  0.020  1.090
 Y24  C09  H17  single  0.970  0.020  1.090
 Y24  C22  H18  single  0.970  0.020  1.090
 Y24  C22  H19  single  0.970  0.020  1.090
 Y24  C24  H20  single  0.970  0.020  1.090
 Y24  C24  H21  single  0.970  0.020  1.090
 Y24  C25  H22  single  0.970  0.020  1.090
 Y24  C25  H23  single  0.970  0.020  1.090
 Y24  C26  H24  single  0.970  0.020  1.090
 Y24  C26  H25  single  0.970  0.020  1.090
 Y24  C27  H26  single  0.970  0.020  1.090
 Y24  C27  H27  single  0.970  0.020  1.090
 Y24  C28  H28  single  0.970  0.020  1.090
 Y24  C28  H29  single  0.970  0.020  1.090
 Y24  C31  H30  single  0.970  0.020  1.090
 Y24  C31  H31  single  0.970  0.020  1.090
 Y24  C32  H32  single  0.970  0.020  1.090
 Y24  C32  H33  single  0.970  0.020  1.090
 Y24  C33  H34  single  0.970  0.020  1.090
 Y24  C33  H35  single  0.970  0.020  1.090
 Y24  C34  H36  single  0.970  0.020  1.090
 Y24  C34  H37  single  0.970  0.020  1.090
 Y24  C35  H38  single  0.970  0.020  1.090
 Y24  C35  H39  single  0.970  0.020  1.090
 Y24  C36  H40  single  0.970  0.020  1.090
 Y24  C36  H41  single  0.970  0.020  1.090
 Y24  C38  H42  single  0.970  0.020  1.090
 Y24  C38  H43  single  0.970  0.020  1.090
 Y24  C40  H44  single  0.970  0.020  1.090
 Y24  C40  H45  single  0.970  0.020  1.090
 Y24  C41  H46  single  0.970  0.020  1.090
 Y24  C41  H47  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
 Y24  H3   C11  H2   107.27  3.000
 Y24  H3   C11  H1   108.06  3.000
 Y24  H2   C11  H1   107.94  3.000
 Y24  H3   C11  C01  113.05  3.000
 Y24  H2   C11  C01  109.31  3.000
 Y24  H1   C11  C01  111.01  3.000
 Y24  H4   C01  N03  105.14  3.000
 Y24  H4   C01  C02  104.80  3.000
 Y24  N03  C01  C02  114.67  3.000
 Y24  H4   C01  C11  106.87  3.000
 Y24  N03  C01  C11  111.47  3.000
 Y24  C02  C01  C11  113.02  3.000
 Y24  H6   C02  H5   105.10  3.000
 Y24  H6   C02  C03  107.08  3.000
 Y24  H5   C02  C03  110.18  3.000
 Y24  H6   C02  C01  105.70  3.000
 Y24  H5   C02  C01  109.37  3.000
 Y24  C03  C02  C01  118.47  3.000
 Y24  H7   C03  N04  105.43  3.000
 Y24  H7   C03  C04  108.25  3.000
 Y24  N04  C03  C04  108.69  3.000
 Y24  H7   C03  C02  109.11  3.000
 Y24  C04  C03  C02  112.58  3.000
 Y24  N04  C03  C02  112.47  3.000
 Y24  H9   C04  H8   105.85  3.000
 Y24  H9   C04  C05  107.86  3.000
 Y24  H8   C04  C05  106.65  3.000
 Y24  H9   C04  C03  110.51  3.000
 Y24  H8   C04  C03  107.07  3.000
 Y24  C05  C04  C03  118.17  3.000
 Y24  H10  C05  N05  104.38  3.000
 Y24  H10  C05  C06  105.18  3.000
 Y24  N05  C05  C06  116.21  3.000
 Y24  H10  C05  C04  103.95  3.000
 Y24  C06  C05  C04  114.98  3.000
 Y24  N05  C05  C04  110.59  3.000
 Y24  H12  C06  H11  106.75  3.000
 Y24  H12  C06  C07  106.46  3.000
 Y24  H11  C06  C07  110.10  3.000
 Y24  H12  C06  C05  106.18  3.000
 Y24  H11  C06  C05  112.54  3.000
 Y24  C07  C06  C05  114.26  3.000
 Y24  H13  C07  N06  104.72  3.000
 Y24  H13  C07  C08  107.16  3.000
 Y24  N06  C07  C08  112.44  3.000
 Y24  H13  C07  C06  107.06  3.000
 Y24  N06  C07  C06  109.99  3.000
 Y24  C08  C07  C06  114.78  3.000
 Y24  H15  C08  H14  106.11  3.000
 Y24  H15  C08  C09  108.73  3.000
 Y24  H14  C08  C09  108.25  3.000
 Y24  H15  C08  C07  108.36  3.000
 Y24  H14  C08  C07  110.65  3.000
 Y24  C09  C08  C07  114.42  3.000
 Y24  H17  C09  H16  107.01  3.000
 Y24  H17  C09  N07  109.00  3.000
 Y24  H16  C09  N07  108.08  3.000
 Y24  H17  C09  C08  108.42  3.000
 Y24  H16  C09  C08  111.10  3.000
 Y24  N07  C09  C08  113.04  3.000
 Y24  H19  C22  H18  107.56  3.000
 Y24  H19  C22  N03  111.55  3.000
 Y24  H18  C22  N03  111.05  3.000
 Y24  H19  C22  C25  112.16  3.000
 Y24  H18  C22  C25  111.17  3.000
 Y24  N03  C22  C25  103.39  3.000
 Y24  O02  C23  N03  125.49  3.000
 Y24  O02  C23  C24  126.28  3.000
 Y24  N03  C23  C24  108.22  3.000
 Y24  H21  C24  H20  107.38  3.000
 Y24  H21  C24  C25  111.80  3.000
 Y24  H20  C24  C25  114.45  3.000
 Y24  H21  C24  C23  108.28  3.000
 Y24  H20  C24  C23  111.31  3.000
 Y24  C25  C24  C23  103.49  3.000
 Y24  H23  C25  H22  107.88  3.000
 Y24  H23  C25  C24  113.68  3.000
 Y24  H22  C25  C24  110.10  3.000
 Y24  H23  C25  C22  111.92  3.000
 Y24  H22  C25  C22  109.81  3.000
 Y24  C24  C25  C22  103.41  3.000
 Y24  H25  C26  H24  107.33  3.000
 Y24  H25  C26  N04  111.05  3.000
 Y24  H24  C26  N04  110.82  3.000
 Y24  H25  C26  C27  112.29  3.000
 Y24  H24  C26  C27  111.75  3.000
 Y24  N04  C26  C27  103.67  3.000
 Y24  H27  C27  H26  107.70  3.000
 Y24  H27  C27  C28  109.97  3.000
 Y24  H26  C27  C28  113.50  3.000
 Y24  H27  C27  C26  109.81  3.000
 Y24  H26  C27  C26  112.01  3.000
 Y24  C28  C27  C26  103.82  3.000
 Y24  H29  C28  H28  107.15  3.000
 Y24  H29  C28  C29  110.90  3.000
 Y24  H28  C28  C29  108.74  3.000
 Y24  H29  C28  C27  114.04  3.000
 Y24  H28  C28  C27  112.16  3.000
 Y24  C29  C28  C27  103.77  3.000
 Y24  O03  C29  N04  125.81  3.000
 Y24  N04  C29  C28  107.95  3.000
 Y24  O03  C29  C28  126.22  3.000
 Y24  O04  C30  N05  127.06  3.000
 Y24  O04  C30  C31  125.18  3.000
 Y24  N05  C30  C31  107.75  3.000
 Y24  H31  C31  H30  107.44  3.000
 Y24  H31  C31  C32  114.45  3.000
 Y24  H30  C31  C32  111.83  3.000
 Y24  H31  C31  C30  111.18  3.000
 Y24  H30  C31  C30  107.91  3.000
 Y24  C32  C31  C30  103.89  3.000
 Y24  H33  C32  H32  107.94  3.000
 Y24  H33  C32  C33  109.79  3.000
 Y24  H32  C32  C33  112.28  3.000
 Y24  H33  C32  C31  110.03  3.000
 Y24  H32  C32  C31  113.72  3.000
 Y24  C33  C32  C31  103.02  3.000
 Y24  H35  C33  H34  107.53  3.000
 Y24  H35  C33  N05  110.16  3.000
 Y24  H34  C33  N05  110.85  3.000
 Y24  H35  C33  C32  112.06  3.000
 Y24  H34  C33  C32  112.50  3.000
 Y24  N05  C33  C32  103.77  3.000
 Y24  H37  C34  H36  107.81  3.000
 Y24  H37  C34  N06  110.72  3.000
 Y24  H36  C34  N06  110.69  3.000
 Y24  H37  C34  C35  112.63  3.000
 Y24  H36  C34  C35  111.80  3.000
 Y24  N06  C34  C35  103.19  3.000
 Y24  H39  C35  H38  107.95  3.000
 Y24  H39  C35  C36  113.60  3.000
 Y24  H38  C35  C36  110.13  3.000
 Y24  H39  C35  C34  112.32  3.000
 Y24  H38  C35  C34  109.59  3.000
 Y24  C36  C35  C34  103.19  3.000
 Y24  H41  C36  H40  107.18  3.000
 Y24  H41  C36  C37  107.86  3.000
 Y24  H40  C36  C37  111.22  3.000
 Y24  H41  C36  C35  111.93  3.000
 Y24  H40  C36  C35  114.35  3.000
 Y24  C37  C36  C35  104.19  3.000
 Y24  O06  C37  N06  126.21  3.000
 Y24  N06  C37  C36  108.06  3.000
 Y24  O06  C37  C36  125.72  3.000
 Y24  H43  C38  H42  107.50  3.000
 Y24  H43  C38  N07  110.99  3.000
 Y24  H42  C38  N07  110.58  3.000
 Y24  H43  C38  C41  111.69  3.000
 Y24  H42  C38  C41  112.82  3.000
 Y24  N07  C38  C41  103.30  3.000
 Y24  O07  C39  N07  126.07  3.000
 Y24  O07  C39  C40  126.25  3.000
 Y24  N07  C39  C40  107.68  3.000
 Y24  H45  C40  H44  107.46  3.000
 Y24  H45  C40  C41  114.32  3.000
 Y24  H44  C40  C41  111.76  3.000
 Y24  H45  C40  C39  111.44  3.000
 Y24  H44  C40  C39  107.82  3.000
 Y24  C41  C40  C39  103.91  3.000
 Y24  H47  C41  H46  107.81  3.000
 Y24  H47  C41  C40  110.07  3.000
 Y24  H46  C41  C40  113.54  3.000
 Y24  H47  C41  C38  109.90  3.000
 Y24  H46  C41  C38  112.08  3.000
 Y24  C40  C41  C38  103.40  3.000
 Y24  C23  N03  C22  113.00  3.000
 Y24  C23  N03  C01  121.40  3.000
 Y24  C22  N03  C01  125.59  3.000
 Y24  C29  N04  C26  113.72  3.000
 Y24  C26  N04  C03  122.59  3.000
 Y24  C29  N04  C03  122.98  3.000
 Y24  C33  N05  C30  113.09  3.000
 Y24  C30  N05  C05  128.54  3.000
 Y24  C33  N05  C05  118.31  3.000
 Y24  C37  N06  C34  112.77  3.000
 Y24  C34  N06  C07  120.28  3.000
 Y24  C37  N06  C07  124.99  3.000
 Y24  C39  N07  C38  113.75  3.000
 Y24  C39  N07  C09  124.77  3.000
 Y24  C38  N07  C09  121.23  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
 Y24  CONST_01  C24  C23  N03  C22    0.00   0.0  0
 Y24  CONST_02  C28  C29  N04  C26    0.00   0.0  0
 Y24  CONST_03  C33  N05  C30  C31    0.00   0.0  0
 Y24  CONST_04  C36  C37  N06  C34    0.00   0.0  0
 Y24  CONST_05  C40  C39  N07  C38    0.00   0.0  0
 Y24  CONST_06  C24  C23  N03  C01  180.00   0.0  0
 Y24  CONST_07  C28  C29  N04  C03  180.00   0.0  0
 Y24  CONST_08  C31  C30  N05  C05  180.00   0.0  0
 Y24  CONST_09  C36  C37  N06  C07  180.00   0.0  0
 Y24  CONST_10  C40  C39  N07  C09  180.00   0.0  0
 Y24  CONST_11  O02  C23  N03  C22  180.00   0.0  0
 Y24  CONST_12  O03  C29  N04  C26  180.00   0.0  0
 Y24  CONST_13  O04  C30  N05  C33  180.00   0.0  0
 Y24  CONST_14  O06  C37  N06  C34  180.00   0.0  0
 Y24  CONST_15  O07  C39  N07  C38  180.00   0.0  0
 Y24  CONST_16  O02  C23  N03  C01    0.00   0.0  0
 Y24  CONST_17  O03  C29  N04  C03    0.00   0.0  0
 Y24  CONST_18  O04  C30  N05  C05    0.00   0.0  0
 Y24  CONST_19  O06  C37  N06  C07    0.00   0.0  0
 Y24  CONST_20  O07  C39  N07  C09    0.00   0.0  0
 Y24  Var_01    C23  C24  C25  C22   27.66  30.0  1
 Y24  Var_02    C25  C22  N03  C23   17.41  30.0  1
 Y24  Var_03    N03  C22  C25  C24  -27.41  30.0  1
 Y24  Var_04    N03  C23  C24  C25  -18.22  30.0  1
 Y24  Var_05    C29  C28  C27  C26   25.92  30.0  1
 Y24  Var_06    N04  C29  C28  C27  -18.73  30.0  1
 Y24  Var_07    C29  N04  C26  C27   13.50  30.0  1
 Y24  Var_08    N04  C26  C27  C28  -24.08  30.0  1
 Y24  Var_09    C33  C32  C31  C30  -27.94  30.0  1
 Y24  Var_10    C32  C33  N05  C30  -16.47  30.0  1
 Y24  Var_11    N05  C33  C32  C31   26.98  30.0  1
 Y24  Var_12    N05  C30  C31  C32   19.12  30.0  1
 Y24  Var_13    C37  C36  C35  C34  -25.50  30.0  1
 Y24  Var_14    N06  C37  C36  C35   12.82  30.0  1
 Y24  Var_15    C37  N06  C34  C35  -22.70  30.0  1
 Y24  Var_16    N06  C34  C35  C36   28.81  30.0  1
 Y24  Var_17    C39  C40  C41  C38  -26.86  30.0  1
 Y24  Var_18    C41  C38  N07  C39  -16.96  30.0  1
 Y24  Var_19    N07  C38  C41  C40   26.49  30.0  1
 Y24  Var_20    N07  C39  C40  C41   17.64  30.0  1
 Y24  Var_21    C38  N07  C09  C08   54.99  30.0  1
 Y24  Var_22    N07  C09  C08  C07   58.88  30.0  2

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
 Y24  chir_01  C01  C11  C02  N03  positiv
 Y24  chir_02  C03  N04  C04  C02  positiv
 Y24  chir_03  C05  N05  C06  C04  negativ
 Y24  chir_04  C07  N06  C08  C06  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
 Y24  plan-1  C01  0.020
 Y24  plan-1  C22  0.020
 Y24  plan-1  C23  0.020
 Y24  plan-1  C24  0.020
 Y24  plan-1  N03  0.020
 Y24  plan-1  O02  0.020
 Y24  plan-2  C03  0.020
 Y24  plan-2  C26  0.020
 Y24  plan-2  C28  0.020
 Y24  plan-2  C29  0.020
 Y24  plan-2  N04  0.020
 Y24  plan-2  O03  0.020
 Y24  plan-3  C05  0.020
 Y24  plan-3  C30  0.020
 Y24  plan-3  C31  0.020
 Y24  plan-3  C33  0.020
 Y24  plan-3  N05  0.020
 Y24  plan-3  O04  0.020
 Y24  plan-4  C07  0.020
 Y24  plan-4  C34  0.020
 Y24  plan-4  C36  0.020
 Y24  plan-4  C37  0.020
 Y24  plan-4  N06  0.020
 Y24  plan-4  O06  0.020
 Y24  plan-5  C09  0.020
 Y24  plan-5  C38  0.020
 Y24  plan-5  C39  0.020
 Y24  plan-5  C40  0.020
 Y24  plan-5  N07  0.020
 Y24  plan-5  O07  0.020

