# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 13:56:50 2021
#   Inital geometry file: a 233 line input string
#   Ligand name: 1,1',1'',1''',1'''',1'''''-[(3R,5R,7R,9S,11R)-dodecane-1,3,5,7,9,11-hexayl]hexa(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](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=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
 QQ4  QQ4  1,1',1'',1''',1'''',1'''''-[(3R,5R,7R,9S,11R)-dodecane-1,3,5,7,9,11-hexayl]hexa(pyrrolidin-2-one)  ligand  104  48  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QQ4
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
 QQ4  C12  C  CH2   0  -0.323  48.6112  29.8246   9.1937
 QQ4  C11  C  CH2   0  -0.471  48.3571  29.7974  10.7004
 QQ4  C10  C  CH3   0  -0.667  40.3364  37.8399  12.5338
 QQ4  C01  C  CH1   0  -0.035  46.9547  29.3087  11.0590
 QQ4  C02  C  CH2   0  -0.477  45.7861  30.1696  10.5345
 QQ4  C03  C  CH1   0  -0.102  45.2680  31.3004  11.4224
 QQ4  C04  C  CH2   0  -0.427  43.9803  31.8822  10.8242
 QQ4  C05  C  CH1   0  -0.080  43.1897  32.7552  11.8033
 QQ4  C06  C  CH2   0  -0.464  42.3219  33.7734  11.0622
 QQ4  C07  C  CH1   0  -0.096  41.5118  34.6983  11.9710
 QQ4  C08  C  CH2   0  -0.436  40.7657  35.7369  11.1281
 QQ4  C09  C  CH1   0  -0.082  39.7415  36.5890  11.8954
 QQ4  C19  C  CH2   0  -0.580  48.7431  26.4511   7.6447
 QQ4  C20  C  CH2   0  -0.476  47.2977  26.8492   7.3652
 QQ4  C21  C  CH2   0  -0.277  47.2953  28.3629   7.5769
 QQ4  C22  C  CH2   0  -0.262  45.6699  28.1292  12.8385
 QQ4  C23  C  CR5   0   0.554  47.4335  29.5016  13.5397
 QQ4  C24  C  CH2   0  -0.575  46.7737  28.9476  14.7861
 QQ4  C25  C  CH2   0  -0.478  45.9673  27.7567  14.2885
 QQ4  C26  C  CH2   0  -0.287  46.8986  33.0613  10.5726
 QQ4  C27  C  CH2   0  -0.479  47.4559  34.3117  11.2539
 QQ4  C28  C  CH2   0  -0.583  47.6327  33.8765  12.7026
 QQ4  C29  C  C     0   0.560  46.5811  32.8038  12.8835
 QQ4  C30  C  C     0   0.542  41.3726  31.1915  12.4497
 QQ4  C31  C  CH2   0  -0.579  40.9215  30.4764  13.7064
 QQ4  C32  C  CH2   0  -0.478  41.6067  31.2470  14.8269
 QQ4  C33  C  CH2   0  -0.265  42.8558  31.7985  14.1484
 QQ4  C34  C  CH2   0  -0.294  43.5444  36.0588  12.6830
 QQ4  C35  C  CH2   0  -0.474  44.2816  36.1004  14.0197
 QQ4  C36  C  CH2   0  -0.582  43.1514  36.0331  15.0387
 QQ4  C37  C  C     0   0.529  42.0517  35.2877  14.3106
 QQ4  C38  C  CH2   0  -0.266  38.8491  37.7380   9.8074
 QQ4  C39  C  CR5   0   0.532  37.3896  36.4893  11.1468
 QQ4  C40  C  CH2   0  -0.582  36.5753  37.0039   9.9784
 QQ4  C41  C  CH2   0  -0.476  37.4275  38.1294   9.4048
 QQ4  C42  C  C     0   0.535  49.2491  27.5381   8.5689
 QQ4  N02  N  NT    0  -0.454  48.3747  28.5620   8.5284
 QQ4  N03  N  NR5   0  -0.482  46.7810  28.9908  12.4681
 QQ4  N04  N  NT    0  -0.460  46.2408  32.3496  11.6554
 QQ4  N05  N  NT    0  -0.470  42.4342  31.9625  12.7641
 QQ4  N06  N  NT    0  -0.459  42.3562  35.2831  12.9941
 QQ4  N07  N  NR5   0  -0.463  38.6449  36.9625  11.0185
 QQ4  O02  O  O     0  -0.498  48.3778  30.2721  13.5306
 QQ4  O03  O  O     0  -0.493  46.1195  32.4185  13.9446
 QQ4  O04  O  O     0  -0.505  40.8729  31.0722  11.3406
 QQ4  O06  O  O     0  -0.494  41.0530  34.8003  14.8164
 QQ4  O07  O  O     0  -0.506  36.9887  35.7538  12.0368
 QQ4  H1   H  HCH2  0   0.264  49.6449  30.1371   9.0285
 QQ4  H2   H  HCH2  0   0.249  47.9879  30.5749   8.7044
 QQ4  H3   H  HCH2  0   0.250  49.0895  29.1309  11.1574
 QQ4  H4   H  HCH2  0   0.252  48.5582  30.7929  11.0914
 QQ4  H5   H  HCH3  0   0.238  41.0682  37.5933  13.2997
 QQ4  H6   H  HCH3  0   0.227  40.8413  38.4673  11.7977
 QQ4  H7   H  HCH3  0   0.244  39.5561  38.4332  13.0109
 QQ4  H8   H  HCH1  0   0.246  46.8496  28.3438  10.5494
 QQ4  H9   H  HCH2  0   0.248  46.0337  30.5568   9.5421
 QQ4  H10  H  HCH2  0   0.258  44.9358  29.5031  10.3691
 QQ4  H11  H  HCH1  0   0.257  45.0373  30.8846  12.4049
 QQ4  H12  H  HCH2  0   0.240  44.2359  32.4711   9.9388
 QQ4  H13  H  HCH2  0   0.255  43.3470  31.0711  10.4619
 QQ4  H14  H  HCH1  0   0.254  43.9092  33.3194  12.4029
 QQ4  H15  H  HCH2  0   0.263  41.6338  33.2651  10.3868
 QQ4  H16  H  HCH2  0   0.239  42.9849  34.3648  10.4229
 QQ4  H17  H  HCH1  0   0.263  40.7692  34.1003  12.5036
 QQ4  H18  H  HCH2  0   0.253  40.2366  35.1744  10.3538
 QQ4  H19  H  HCH2  0   0.236  41.4798  36.3806  10.6024
 QQ4  H20  H  HCH1  0   0.249  39.2985  35.9741  12.6813
 QQ4  H21  H  HCH2  0   0.272  48.8553  25.4652   8.0943
 QQ4  H22  H  HCH2  0   0.270  49.3548  26.4653   6.7377
 QQ4  H23  H  HCH2  0   0.249  46.6314  26.3757   8.0877
 QQ4  H24  H  HCH2  0   0.256  46.9572  26.5738   6.3693
 QQ4  H25  H  HCH2  0   0.246  47.4976  28.9070   6.6485
 QQ4  H26  H  HCH2  0   0.252  46.3449  28.7256   7.9707
 QQ4  H27  H  HCH2  0   0.221  44.7126  28.6560  12.7510
 QQ4  H28  H  HCH2  0   0.254  45.6246  27.2645  12.1739
 QQ4  H29  H  HCH2  0   0.268  46.1344  29.7349  15.1973
 QQ4  H30  H  HCH2  0   0.268  47.5153  28.7037  15.5461
 QQ4  H31  H  HCH2  0   0.255  45.0594  27.5727  14.8597
 QQ4  H32  H  HCH2  0   0.248  46.5739  26.8508  14.3208
 QQ4  H33  H  HCH2  0   0.257  46.1967  33.3026   9.7730
 QQ4  H34  H  HCH2  0   0.243  47.6992  32.4614  10.1332
 QQ4  H35  H  HCH2  0   0.260  48.3761  34.6540  10.7853
 QQ4  H36  H  HCH2  0   0.244  46.7294  35.1240  11.1915
 QQ4  H37  H  HCH2  0   0.273  48.6131  33.4226  12.8755
 QQ4  H38  H  HCH2  0   0.268  47.5141  34.6780  13.4305
 QQ4  H39  H  HCH2  0   0.271  39.8346  30.4508  13.7756
 QQ4  H40  H  HCH2  0   0.265  41.2683  29.4394  13.6529
 QQ4  H41  H  HCH2  0   0.251  40.9777  32.0749  15.1549
 QQ4  H42  H  HCH2  0   0.251  41.8441  30.6359  15.6958
 QQ4  H43  H  HCH2  0   0.237  43.6956  31.1019  14.2207
 QQ4  H44  H  HCH2  0   0.243  43.1866  32.7459  14.5704
 QQ4  H45  H  HCH2  0   0.246  44.1348  35.5887  11.8951
 QQ4  H46  H  HCH2  0   0.253  43.2778  37.0617  12.3333
 QQ4  H47  H  HCH2  0   0.245  44.9211  35.2199  14.1130
 QQ4  H48  H  HCH2  0   0.260  44.9100  36.9831  14.1167
 QQ4  H49  H  HCH2  0   0.274  42.7772  37.0289  15.2960
 QQ4  H50  H  HCH2  0   0.278  43.4153  35.5349  15.9708
 QQ4  H51  H  HCH2  0   0.239  39.3378  37.1335   9.0360
 QQ4  H52  H  HCH2  0   0.251  39.4813  38.6060   9.9943
 QQ4  H53  H  HCH2  0   0.270  35.5805  37.3135  10.2965
 QQ4  H54  H  HCH2  0   0.269  36.4501  36.1838   9.2646
 QQ4  H55  H  HCH2  0   0.249  37.1599  39.0773   9.8732
 QQ4  H56  H  HCH2  0   0.254  37.3236  38.2477   8.3281
 QQ4  O05  O  O     0  -0.503  50.2826  27.5192   9.2198

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
 QQ4  C21  C20  single  1.529  0.020  1.529
 QQ4  C21  N02  single  1.453  0.020  1.453
 QQ4  C20  C19  single  1.525  0.020  1.525
 QQ4  C19  C42  single  1.514  0.020  1.514
 QQ4  N02  C12  single  1.447  0.020  1.447
 QQ4  N02  C42  single  1.347  0.020  1.347
 QQ4  C12  C11  single  1.528  0.020  1.528
 QQ4  C42  O05  double  1.221  0.020  1.221
 QQ4  C38  C41  single  1.529  0.020  1.529
 QQ4  C38  N07  single  1.453  0.020  1.453
 QQ4  C41  C40  single  1.524  0.020  1.524
 QQ4  C10  C09  single  1.525  0.020  1.525
 QQ4  C11  C01  single  1.528  0.020  1.528
 QQ4  C40  C39  single  1.514  0.020  1.514
 QQ4  N07  C09  single  1.453  0.020  1.453
 QQ4  N07  C39  single  1.348  0.020  1.348
 QQ4  C01  C02  single  1.543  0.020  1.543
 QQ4  C01  N03  single  1.455  0.020  1.455
 QQ4  C08  C09  single  1.537  0.020  1.537
 QQ4  C08  C07  single  1.532  0.020  1.532
 QQ4  C02  C03  single  1.528  0.020  1.528
 QQ4  C39  O07  double  1.222  0.020  1.222
 QQ4  C26  C27  single  1.529  0.020  1.529
 QQ4  C26  N04  single  1.453  0.020  1.453
 QQ4  C22  N03  single  1.454  0.020  1.454
 QQ4  C22  C25  single  1.526  0.020  1.526
 QQ4  N03  C23  single  1.355  0.020  1.355
 QQ4  C06  C07  single  1.529  0.020  1.529
 QQ4  C06  C05  single  1.529  0.020  1.529
 QQ4  C07  N06  single  1.450  0.020  1.450
 QQ4  C27  C28  single  1.523  0.020  1.523
 QQ4  C03  N04  single  1.450  0.020  1.450
 QQ4  C03  C04  single  1.534  0.020  1.534
 QQ4  C25  C24  single  1.522  0.020  1.522
 QQ4  N04  C29  single  1.353  0.020  1.353
 QQ4  C04  C05  single  1.532  0.020  1.532
 QQ4  O04  C30  double  1.222  0.020  1.222
 QQ4  C23  O02  double  1.219  0.020  1.219
 QQ4  C23  C24  single  1.515  0.020  1.515
 QQ4  C05  N05  single  1.457  0.020  1.457
 QQ4  N06  C34  single  1.453  0.020  1.453
 QQ4  N06  C37  single  1.351  0.020  1.351
 QQ4  C34  C35  single  1.527  0.020  1.527
 QQ4  C28  C29  single  1.513  0.020  1.513
 QQ4  C29  O03  double  1.220  0.020  1.220
 QQ4  C30  N05  single  1.349  0.020  1.349
 QQ4  C30  C31  single  1.515  0.020  1.515
 QQ4  N05  C33  single  1.456  0.020  1.456
 QQ4  C37  O06  double  1.221  0.020  1.221
 QQ4  C37  C36  single  1.515  0.020  1.515
 QQ4  C35  C36  single  1.523  0.020  1.523
 QQ4  C31  C32  single  1.523  0.020  1.523
 QQ4  C33  C32  single  1.525  0.020  1.525
 QQ4  C12  H1   single  0.970  0.020  1.090
 QQ4  C12  H2   single  0.970  0.020  1.090
 QQ4  C11  H3   single  0.970  0.020  1.090
 QQ4  C11  H4   single  0.970  0.020  1.090
 QQ4  C10  H5   single  0.970  0.020  1.090
 QQ4  C10  H6   single  0.970  0.020  1.090
 QQ4  C10  H7   single  0.970  0.020  1.090
 QQ4  C01  H8   single  0.970  0.020  1.090
 QQ4  C02  H9   single  0.970  0.020  1.090
 QQ4  C02  H10  single  0.970  0.020  1.090
 QQ4  C03  H11  single  0.970  0.020  1.090
 QQ4  C04  H12  single  0.970  0.020  1.090
 QQ4  C04  H13  single  0.970  0.020  1.090
 QQ4  C05  H14  single  0.970  0.020  1.090
 QQ4  C06  H15  single  0.970  0.020  1.090
 QQ4  C06  H16  single  0.970  0.020  1.090
 QQ4  C07  H17  single  0.970  0.020  1.090
 QQ4  C08  H18  single  0.970  0.020  1.090
 QQ4  C08  H19  single  0.970  0.020  1.090
 QQ4  C09  H20  single  0.970  0.020  1.090
 QQ4  C19  H21  single  0.970  0.020  1.090
 QQ4  C19  H22  single  0.970  0.020  1.090
 QQ4  C20  H23  single  0.970  0.020  1.090
 QQ4  C20  H24  single  0.970  0.020  1.090
 QQ4  C21  H25  single  0.970  0.020  1.090
 QQ4  C21  H26  single  0.970  0.020  1.090
 QQ4  C22  H27  single  0.970  0.020  1.090
 QQ4  C22  H28  single  0.970  0.020  1.090
 QQ4  C24  H29  single  0.970  0.020  1.090
 QQ4  C24  H30  single  0.970  0.020  1.090
 QQ4  C25  H31  single  0.970  0.020  1.090
 QQ4  C25  H32  single  0.970  0.020  1.090
 QQ4  C26  H33  single  0.970  0.020  1.090
 QQ4  C26  H34  single  0.970  0.020  1.090
 QQ4  C27  H35  single  0.970  0.020  1.090
 QQ4  C27  H36  single  0.970  0.020  1.090
 QQ4  C28  H37  single  0.970  0.020  1.090
 QQ4  C28  H38  single  0.970  0.020  1.090
 QQ4  C31  H39  single  0.970  0.020  1.090
 QQ4  C31  H40  single  0.970  0.020  1.090
 QQ4  C32  H41  single  0.970  0.020  1.090
 QQ4  C32  H42  single  0.970  0.020  1.090
 QQ4  C33  H43  single  0.970  0.020  1.090
 QQ4  C33  H44  single  0.970  0.020  1.090
 QQ4  C34  H45  single  0.970  0.020  1.090
 QQ4  C34  H46  single  0.970  0.020  1.090
 QQ4  C35  H47  single  0.970  0.020  1.090
 QQ4  C35  H48  single  0.970  0.020  1.090
 QQ4  C36  H49  single  0.970  0.020  1.090
 QQ4  C36  H50  single  0.970  0.020  1.090
 QQ4  C38  H51  single  0.970  0.020  1.090
 QQ4  C38  H52  single  0.970  0.020  1.090
 QQ4  C40  H53  single  0.970  0.020  1.090
 QQ4  C40  H54  single  0.970  0.020  1.090
 QQ4  C41  H55  single  0.970  0.020  1.090
 QQ4  C41  H56  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
 QQ4  H2   C12  H1   106.02  3.000
 QQ4  H2   C12  N02  107.49  3.000
 QQ4  H1   C12  N02  109.56  3.000
 QQ4  H2   C12  C11  111.06  3.000
 QQ4  H1   C12  C11  108.15  3.000
 QQ4  N02  C12  C11  114.25  3.000
 QQ4  H4   C11  H3   106.53  3.000
 QQ4  H4   C11  C01  112.21  3.000
 QQ4  H3   C11  C01  108.82  3.000
 QQ4  H4   C11  C12  107.89  3.000
 QQ4  H3   C11  C12  108.20  3.000
 QQ4  C01  C11  C12  112.93  3.000
 QQ4  H7   C10  H6   108.27  3.000
 QQ4  H7   C10  H5   107.26  3.000
 QQ4  H6   C10  H5   107.10  3.000
 QQ4  H7   C10  C09  110.51  3.000
 QQ4  H6   C10  C09  111.70  3.000
 QQ4  H5   C10  C09  111.79  3.000
 QQ4  H8   C01  N03  104.27  3.000
 QQ4  H8   C01  C02  105.10  3.000
 QQ4  N03  C01  C02  111.14  3.000
 QQ4  H8   C01  C11  105.09  3.000
 QQ4  N03  C01  C11  114.00  3.000
 QQ4  C02  C01  C11  115.90  3.000
 QQ4  H10  C02  H9   104.76  3.000
 QQ4  H10  C02  C03  105.99  3.000
 QQ4  H9   C02  C03  110.00  3.000
 QQ4  H10  C02  C01  107.47  3.000
 QQ4  H9   C02  C01  109.54  3.000
 QQ4  C03  C02  C01  118.16  3.000
 QQ4  H11  C03  N04  105.83  3.000
 QQ4  H11  C03  C04  108.54  3.000
 QQ4  N04  C03  C04  110.57  3.000
 QQ4  H11  C03  C02  108.23  3.000
 QQ4  C04  C03  C02  109.79  3.000
 QQ4  N04  C03  C02  113.67  3.000
 QQ4  H13  C04  H12  105.49  3.000
 QQ4  H13  C04  C05  109.66  3.000
 QQ4  H12  C04  C05  109.35  3.000
 QQ4  H13  C04  C03  109.56  3.000
 QQ4  H12  C04  C03  108.88  3.000
 QQ4  C05  C04  C03  113.59  3.000
 QQ4  H14  C05  N05  105.09  3.000
 QQ4  H14  C05  C06  107.19  3.000
 QQ4  N05  C05  C06  112.80  3.000
 QQ4  H14  C05  C04  107.76  3.000
 QQ4  N05  C05  C04  112.28  3.000
 QQ4  C06  C05  C04  111.26  3.000
 QQ4  H16  C06  H15  105.81  3.000
 QQ4  H16  C06  C07  109.96  3.000
 QQ4  H15  C06  C07  108.42  3.000
 QQ4  H16  C06  C05  107.40  3.000
 QQ4  H15  C06  C05  110.36  3.000
 QQ4  C07  C06  C05  114.54  3.000
 QQ4  H17  C07  N06  105.83  3.000
 QQ4  H17  C07  C08  107.96  3.000
 QQ4  N06  C07  C08  113.49  3.000
 QQ4  H17  C07  C06  108.60  3.000
 QQ4  N06  C07  C06  110.79  3.000
 QQ4  C08  C07  C06  109.95  3.000
 QQ4  H19  C08  H18  106.13  3.000
 QQ4  H19  C08  C09  110.36  3.000
 QQ4  H18  C08  C09  108.43  3.000
 QQ4  H19  C08  C07  110.17  3.000
 QQ4  H18  C08  C07  106.06  3.000
 QQ4  C09  C08  C07  115.19  3.000
 QQ4  H20  C09  N07  105.84  3.000
 QQ4  H20  C09  C08  108.50  3.000
 QQ4  N07  C09  C08  110.12  3.000
 QQ4  H20  C09  C10  108.60  3.000
 QQ4  C08  C09  C10  113.81  3.000
 QQ4  N07  C09  C10  109.64  3.000
 QQ4  H22  C19  H21  107.23  3.000
 QQ4  H22  C19  C42  108.05  3.000
 QQ4  H21  C19  C42  111.31  3.000
 QQ4  H22  C19  C20  112.00  3.000
 QQ4  H21  C19  C20  114.17  3.000
 QQ4  C42  C19  C20  103.96  3.000
 QQ4  H24  C20  H23  107.77  3.000
 QQ4  H24  C20  C21  112.15  3.000
 QQ4  H23  C20  C21  109.70  3.000
 QQ4  H24  C20  C19  113.48  3.000
 QQ4  H23  C20  C19  110.13  3.000
 QQ4  C21  C20  C19  103.57  3.000
 QQ4  H26  C21  H25  107.57  3.000
 QQ4  H26  C21  N02  111.43  3.000
 QQ4  H25  C21  N02  110.49  3.000
 QQ4  H26  C21  C20  112.38  3.000
 QQ4  H25  C21  C20  111.98  3.000
 QQ4  N02  C21  C20  103.02  3.000
 QQ4  H28  C22  H27  107.21  3.000
 QQ4  H28  C22  N03  110.25  3.000
 QQ4  H27  C22  N03  111.24  3.000
 QQ4  H28  C22  C25  113.15  3.000
 QQ4  H27  C22  C25  111.30  3.000
 QQ4  N03  C22  C25  103.75  3.000
 QQ4  O02  C23  N03  127.27  3.000
 QQ4  O02  C23  C24  125.08  3.000
 QQ4  N03  C23  C24  107.65  3.000
 QQ4  H30  C24  H29  107.26  3.000
 QQ4  H30  C24  C25  114.43  3.000
 QQ4  H29  C24  C25  112.10  3.000
 QQ4  H30  C24  C23  111.05  3.000
 QQ4  H29  C24  C23  107.48  3.000
 QQ4  C25  C24  C23  104.35  3.000
 QQ4  H32  C25  H31  107.94  3.000
 QQ4  H32  C25  C24  110.22  3.000
 QQ4  H31  C25  C24  113.75  3.000
 QQ4  H32  C25  C22  109.83  3.000
 QQ4  H31  C25  C22  112.16  3.000
 QQ4  C24  C25  C22  102.88  3.000
 QQ4  H34  C26  H33  107.35  3.000
 QQ4  H34  C26  N04  111.25  3.000
 QQ4  H33  C26  N04  111.29  3.000
 QQ4  H34  C26  C27  111.17  3.000
 QQ4  H33  C26  C27  112.35  3.000
 QQ4  N04  C26  C27  103.50  3.000
 QQ4  H36  C27  H35  107.71  3.000
 QQ4  H36  C27  C28  110.14  3.000
 QQ4  H35  C27  C28  113.68  3.000
 QQ4  H36  C27  C26  109.90  3.000
 QQ4  H35  C27  C26  111.94  3.000
 QQ4  C28  C27  C26  103.44  3.000
 QQ4  H38  C28  H37  107.29  3.000
 QQ4  H38  C28  C29  111.48  3.000
 QQ4  H37  C28  C29  108.05  3.000
 QQ4  H38  C28  C27  114.38  3.000
 QQ4  H37  C28  C27  111.89  3.000
 QQ4  C29  C28  C27  103.63  3.000
 QQ4  O03  C29  N04  126.05  3.000
 QQ4  O03  C29  C28  126.23  3.000
 QQ4  N04  C29  C28  107.72  3.000
 QQ4  O04  C30  N05  126.08  3.000
 QQ4  N05  C30  C31  108.11  3.000
 QQ4  O04  C30  C31  125.80  3.000
 QQ4  H40  C31  H39  107.27  3.000
 QQ4  H40  C31  C32  111.89  3.000
 QQ4  H39  C31  C32  114.46  3.000
 QQ4  H40  C31  C30  108.20  3.000
 QQ4  H39  C31  C30  111.16  3.000
 QQ4  C32  C31  C30  103.74  3.000
 QQ4  H42  C32  H41  108.18  3.000
 QQ4  H42  C32  C33  112.31  3.000
 QQ4  H41  C32  C33  109.38  3.000
 QQ4  H42  C32  C31  113.66  3.000
 QQ4  H41  C32  C31  110.24  3.000
 QQ4  C33  C32  C31  102.96  3.000
 QQ4  H44  C33  H43  107.18  3.000
 QQ4  H44  C33  N05  111.00  3.000
 QQ4  H43  C33  N05  110.91  3.000
 QQ4  H44  C33  C32  113.04  3.000
 QQ4  H43  C33  C32  111.68  3.000
 QQ4  N05  C33  C32  103.10  3.000
 QQ4  H46  C34  H45  107.21  3.000
 QQ4  H46  C34  N06  110.99  3.000
 QQ4  H45  C34  N06  111.54  3.000
 QQ4  H46  C34  C35  111.85  3.000
 QQ4  H45  C34  C35  112.50  3.000
 QQ4  N06  C34  C35  102.82  3.000
 QQ4  H48  C35  H47  107.96  3.000
 QQ4  H48  C35  C36  113.88  3.000
 QQ4  H47  C35  C36  109.98  3.000
 QQ4  H48  C35  C34  112.27  3.000
 QQ4  H47  C35  C34  109.60  3.000
 QQ4  C36  C35  C34  103.07  3.000
 QQ4  H50  C36  H49  107.33  3.000
 QQ4  H50  C36  C37  111.22  3.000
 QQ4  H49  C36  C37  108.20  3.000
 QQ4  H50  C36  C35  114.39  3.000
 QQ4  H49  C36  C35  111.76  3.000
 QQ4  C37  C36  C35  103.82  3.000
 QQ4  O06  C37  N06  125.92  3.000
 QQ4  O06  C37  C36  126.23  3.000
 QQ4  N06  C37  C36  107.83  3.000
 QQ4  H52  C38  H51  107.55  3.000
 QQ4  H52  C38  N07  111.33  3.000
 QQ4  H51  C38  N07  110.81  3.000
 QQ4  H52  C38  C41  112.37  3.000
 QQ4  H51  C38  C41  111.77  3.000
 QQ4  N07  C38  C41  103.04  3.000
 QQ4  O07  C39  N07  125.89  3.000
 QQ4  O07  C39  C40  126.16  3.000
 QQ4  N07  C39  C40  107.94  3.000
 QQ4  H54  C40  H53  107.39  3.000
 QQ4  H54  C40  C41  111.84  3.000
 QQ4  H53  C40  C41  114.25  3.000
 QQ4  H54  C40  C39  108.07  3.000
 QQ4  H53  C40  C39  111.24  3.000
 QQ4  C41  C40  C39  103.93  3.000
 QQ4  H56  C41  H55  107.89  3.000
 QQ4  H56  C41  C40  113.54  3.000
 QQ4  H55  C41  C40  110.06  3.000
 QQ4  H56  C41  C38  112.17  3.000
 QQ4  H55  C41  C38  109.74  3.000
 QQ4  C40  C41  C38  103.40  3.000
 QQ4  O05  C42  N02  125.24  3.000
 QQ4  O05  C42  C19  126.65  3.000
 QQ4  N02  C42  C19  108.08  3.000
 QQ4  C42  N02  C21  113.45  3.000
 QQ4  C42  N02  C12  122.92  3.000
 QQ4  C21  N02  C12  122.84  3.000
 QQ4  C23  N03  C22  112.95  3.000
 QQ4  C23  N03  C01  128.78  3.000
 QQ4  C22  N03  C01  117.86  3.000
 QQ4  C29  N04  C26  113.46  3.000
 QQ4  C29  N04  C03  123.90  3.000
 QQ4  C26  N04  C03  122.58  3.000
 QQ4  C33  N05  C30  112.64  3.000
 QQ4  C33  N05  C05  122.55  3.000
 QQ4  C30  N05  C05  124.42  3.000
 QQ4  C37  N06  C34  113.03  3.000
 QQ4  C37  N06  C07  123.89  3.000
 QQ4  C34  N06  C07  122.73  3.000
 QQ4  C39  N07  C38  113.44  3.000
 QQ4  C39  N07  C09  123.73  3.000
 QQ4  C38  N07  C09  122.30  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
 QQ4  CONST_01  C21  N02  C42  C19    0.00   0.0  0
 QQ4  CONST_02  C24  C23  N03  C22    0.00   0.0  0
 QQ4  CONST_03  C28  C29  N04  C26    0.00   0.0  0
 QQ4  CONST_04  C33  N05  C30  C31    0.00   0.0  0
 QQ4  CONST_05  C36  C37  N06  C34    0.00   0.0  0
 QQ4  CONST_06  C40  C39  N07  C38    0.00   0.0  0
 QQ4  CONST_07  C19  C42  N02  C12  180.00   0.0  0
 QQ4  CONST_08  C24  C23  N03  C01  180.00   0.0  0
 QQ4  CONST_09  C28  C29  N04  C03  180.00   0.0  0
 QQ4  CONST_10  C31  C30  N05  C05  180.00   0.0  0
 QQ4  CONST_11  C36  C37  N06  C07  180.00   0.0  0
 QQ4  CONST_12  C40  C39  N07  C09  180.00   0.0  0
 QQ4  CONST_13  O05  C42  N02  C21  180.00   0.0  0
 QQ4  CONST_14  O02  C23  N03  C22  180.00   0.0  0
 QQ4  CONST_15  O03  C29  N04  C26  180.00   0.0  0
 QQ4  CONST_16  O04  C30  N05  C33  180.00   0.0  0
 QQ4  CONST_17  O06  C37  N06  C34  180.00   0.0  0
 QQ4  CONST_18  O07  C39  N07  C38  180.00   0.0  0
 QQ4  CONST_19  O05  C42  N02  C12    0.00   0.0  0
 QQ4  CONST_20  O02  C23  N03  C01    0.00   0.0  0
 QQ4  CONST_21  O03  C29  N04  C03    0.00   0.0  0
 QQ4  CONST_22  O04  C30  N05  C05    0.00   0.0  0
 QQ4  CONST_23  O06  C37  N06  C07    0.00   0.0  0
 QQ4  CONST_24  O07  C39  N07  C09    0.00   0.0  0
 QQ4  Var_01    N02  C21  C20  C19  -27.32  30.0  1
 QQ4  Var_02    C42  N02  C21  C20   20.13  30.0  1
 QQ4  Var_03    N02  C42  C19  C20  -14.27  30.0  1
 QQ4  Var_04    C42  C19  C20  C21   25.46  30.0  1
 QQ4  Var_05    C23  C24  C25  C22  -27.05  30.0  1
 QQ4  Var_06    C25  C22  N03  C23  -18.93  30.0  1
 QQ4  Var_07    N03  C22  C25  C24   27.71  30.0  1
 QQ4  Var_08    N03  C23  C24  C25   16.74  30.0  1
 QQ4  Var_09    C29  C28  C27  C26  -28.01  30.0  1
 QQ4  Var_10    C29  N04  C26  C27  -14.50  30.0  1
 QQ4  Var_11    N04  C29  C28  C27   20.26  30.0  1
 QQ4  Var_12    N04  C26  C27  C28   25.94  30.0  1
 QQ4  Var_13    C32  C33  N05  C30  -21.77  30.0  1
 QQ4  Var_14    C33  C32  C31  C30  -27.82  30.0  1
 QQ4  Var_15    N05  C33  C32  C31   29.82  30.0  1
 QQ4  Var_16    N05  C30  C31  C32   15.76  30.0  1
 QQ4  Var_17    C37  C36  C35  C34   27.57  30.0  1
 QQ4  Var_18    C37  N06  C34  C35   22.19  30.0  1
 QQ4  Var_19    N06  C37  C36  C35  -15.22  30.0  1
 QQ4  Var_20    N06  C34  C35  C36  -29.83  30.0  1
 QQ4  Var_21    C39  C40  C41  C38   26.33  30.0  1
 QQ4  Var_22    C41  C38  N07  C39   19.78  30.0  1
 QQ4  Var_23    N07  C38  C41  C40  -27.69  30.0  1
 QQ4  Var_24    N07  C39  C40  C41  -15.39  30.0  1
 QQ4  Var_25    C21  N02  C12  C11  112.82  30.0  1
 QQ4  Var_26    N02  C12  C11  C01  -55.02  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
 QQ4  chir_01  C01  C11  C02  N03  positiv
 QQ4  chir_02  C03  N04  C04  C02  negativ
 QQ4  chir_03  C05  N05  C06  C04  positiv
 QQ4  chir_04  C07  N06  C08  C06  negativ
 QQ4  chir_05  C09  N07  C10  C08  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
 QQ4  plan-1  C12  0.020
 QQ4  plan-1  C19  0.020
 QQ4  plan-1  C21  0.020
 QQ4  plan-1  C42  0.020
 QQ4  plan-1  N02  0.020
 QQ4  plan-1  O05  0.020
 QQ4  plan-2  C01  0.020
 QQ4  plan-2  C22  0.020
 QQ4  plan-2  C23  0.020
 QQ4  plan-2  C24  0.020
 QQ4  plan-2  N03  0.020
 QQ4  plan-2  O02  0.020
 QQ4  plan-3  C03  0.020
 QQ4  plan-3  C26  0.020
 QQ4  plan-3  C28  0.020
 QQ4  plan-3  C29  0.020
 QQ4  plan-3  N04  0.020
 QQ4  plan-3  O03  0.020
 QQ4  plan-4  C05  0.020
 QQ4  plan-4  C30  0.020
 QQ4  plan-4  C31  0.020
 QQ4  plan-4  C33  0.020
 QQ4  plan-4  N05  0.020
 QQ4  plan-4  O04  0.020
 QQ4  plan-5  C07  0.020
 QQ4  plan-5  C34  0.020
 QQ4  plan-5  C36  0.020
 QQ4  plan-5  C37  0.020
 QQ4  plan-5  N06  0.020
 QQ4  plan-5  O06  0.020
 QQ4  plan-6  C09  0.020
 QQ4  plan-6  C38  0.020
 QQ4  plan-6  C39  0.020
 QQ4  plan-6  C40  0.020
 QQ4  plan-6  N07  0.020
 QQ4  plan-6  O07  0.020

