# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 00:42:33 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4ccccc34)C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCC(F)(F)CC5
#
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
 1AQ  1AQ  (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide  ligand  88  43  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1AQ
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
 1AQ  N40  N  NH1   0  -0.579  -6.9753   0.1504   1.6268
 1AQ  C41  C  CH3   0  -0.504  -7.9125   1.0450   2.2755
 1AQ  C37  C  CH1   0  -0.210  -5.6142   0.2660   2.1006
 1AQ  C39  C  CH3   0  -0.645  -5.3692  -0.1725   3.5502
 1AQ  C35  C  C     0   0.566  -4.7132  -0.5639   1.1978
 1AQ  O36  O  O     0  -0.503  -5.0521  -1.6637   0.7846
 1AQ  C30  C  C     0   0.608  -1.1589  -0.4987   1.0800
 1AQ  O31  O  O     0  -0.479  -1.0577   0.4762   1.8101
 1AQ  C32  C  CH1   0  -0.228  -2.4368  -0.6947   0.2662
 1AQ  N34  N  NH1   0  -0.629  -3.5134  -0.0136   0.9378
 1AQ  C42  C  CH1   0  -0.245  -2.2170  -0.1849  -1.1751
 1AQ  C43  C  CH2   0  -0.434  -3.3880  -0.5612  -2.0819
 1AQ  C44  C  CH2   0  -0.549  -3.1105  -0.1489  -3.5261
 1AQ  C45  C  CT    0   0.765  -2.7765   1.3228  -3.6182
 1AQ  F46  F  F     0  -0.348  -2.4558   1.6445  -4.9104
 1AQ  F47  F  F     0  -0.346  -3.8988   2.0553  -3.3296
 1AQ  C48  C  CH2   0  -0.551  -1.6584   1.7372  -2.6908
 1AQ  C49  C  CH2   0  -0.453  -1.9470   1.3176  -1.2521
 1AQ  C1   C  CH3   0  -0.664   5.1706  -5.4805  -2.8497
 1AQ  C2   C  CH2   0  -0.141   4.4944  -5.6340  -1.5065
 1AQ  C4   C  CH1   0   0.073   2.4843  -5.1208  -0.3808
 1AQ  C6   C  CH2   0  -0.482   1.0494  -4.6430  -0.6817
 1AQ  C7   C  CH1   0  -0.056   0.7650  -3.5874   0.3791
 1AQ  C9   C  CH2   0  -0.295  -0.1449  -2.4615  -0.0575
 1AQ  N10  N  NT    0  -0.467  -0.1525  -1.3985   0.9447
 1AQ  C11  C  CH1   0  -0.266   1.1403  -0.9738   1.4543
 1AQ  C13  C  CH2   0  -0.257   2.0405  -2.1645   1.7788
 1AQ  N14  N  NT    0  -0.407   2.0780  -3.0625   0.6669
 1AQ  C15  C  CH2   0  -0.291   2.9397  -4.2155   0.7793
 1AQ  C16  C  C     0   0.595   1.7698   0.0046   0.4491
 1AQ  O17  O  O     0  -0.432   1.2960   0.1868  -0.6533
 1AQ  N18  N  NH1   0  -0.640   2.8582   0.6500   0.9149
 1AQ  C19  C  CH1   0  -0.110   3.5296   1.7118   0.1974
 1AQ  C21  C  CH2   0  -0.485   5.0379   1.4985   0.1889
 1AQ  C22  C  CH2   0  -0.174   5.7054   2.7348  -0.3742
 1AQ  O23  O  O2    0  -0.460   5.4547   3.8754   0.4217
 1AQ  C24  C  CR6   0   0.383   4.1870   4.0628   0.8472
 1AQ  C25  C  CR16  0  -0.326   3.8950   5.3097   1.3963
 1AQ  C26  C  CR16  0  -0.222   2.6230   5.5814   1.8607
 1AQ  C27  C  CR16  0  -0.232   1.6272   4.6155   1.7802
 1AQ  C28  C  CR16  0  -0.291   1.9251   3.3766   1.2423
 1AQ  C29  C  CR6   0  -0.007   3.2021   3.0752   0.7732
 1AQ  H34  H  HNH1  0   0.335  -7.2894  -0.8067   1.7211
 1AQ  H36  H  HCH3  0   0.220  -7.6413   2.0815   2.0692
 1AQ  H37  H  HCH3  0   0.230  -8.9073   0.8821   1.8625
 1AQ  H38  H  HCH3  0   0.202  -7.9925   0.9375   3.3633
 1AQ  H30  H  HCH1  0   0.233  -5.3326   1.3218   2.0144
 1AQ  H31  H  HCH3  0   0.226  -4.3273  -0.0346   3.8425
 1AQ  H32  H  HCH3  0   0.247  -5.9735   0.4115   4.2420
 1AQ  H33  H  HCH3  0   0.223  -5.6197  -1.2253   3.6873
 1AQ  H28  H  HCH1  0   0.266  -2.7119  -1.7495   0.2177
 1AQ  H29  H  HNH1  0   0.382  -3.2782   0.8598   1.3821
 1AQ  H39  H  HCH1  0   0.256  -1.3272  -0.6921  -1.5623
 1AQ  H40  H  HCH2  0   0.233  -3.5621  -1.6388  -2.0480
 1AQ  H41  H  HCH2  0   0.238  -4.3054  -0.0830  -1.7291
 1AQ  H42  H  HCH2  0   0.239  -2.2612  -0.7198  -3.9116
 1AQ  H43  H  HCH2  0   0.258  -3.9647  -0.3768  -4.1680
 1AQ  H44  H  HCH2  0   0.250  -0.7325   1.2617  -3.0239
 1AQ  H45  H  HCH2  0   0.261  -1.5042   2.8167  -2.7554
 1AQ  H46  H  HCH2  0   0.222  -2.8094   1.8733  -0.8723
 1AQ  H47  H  HCH2  0   0.270  -1.0899   1.5976  -0.6403
 1AQ  H1   H  HCH3  0   0.227   5.3319  -4.4305  -3.0924
 1AQ  H2   H  HCH3  0   0.218   6.1408  -5.9763  -2.8365
 1AQ  H3   H  HCH3  0   0.230   4.5751  -5.9277  -3.6451
 1AQ  H4   H  HCH2  0   0.186   4.3598  -6.6997  -1.2698
 1AQ  H5   H  HCH2  0   0.181   5.1402  -5.2199  -0.7188
 1AQ  H7   H  HCH2  0   0.255   1.0343  -4.1997  -1.6793
 1AQ  H8   H  HCH2  0   0.237   0.3240  -5.4553  -0.6645
 1AQ  H9   H  HCH1  0   0.197   0.3293  -4.0684   1.2774
 1AQ  H10  H  HCH2  0   0.260   0.2009  -2.0785  -1.0212
 1AQ  H11  H  HCH2  0   0.237  -1.1524  -2.8529  -0.1898
 1AQ  H12  H  HCH1  0   0.285   0.9719  -0.4330   2.3876
 1AQ  H13  H  HCH2  0   0.232   3.0467  -1.8068   2.0061
 1AQ  H14  H  HCH2  0   0.208   1.6633  -2.6503   2.6965
 1AQ  H16  H  HCH2  0   0.188   2.7984  -4.7447   1.7376
 1AQ  H17  H  HCH2  0   0.239   3.9923  -3.9315   0.7166
 1AQ  H18  H  HNH1  0   0.364   3.1027   0.5430   1.8869
 1AQ  H19  H  HCH1  0   0.282   3.1661   1.6596  -0.8312
 1AQ  H20  H  HCH2  0   0.228   5.4084   1.3131   1.2022
 1AQ  H21  H  HCH2  0   0.251   5.2943   0.6276  -0.4164
 1AQ  H22  H  HCH2  0   0.240   6.7881   2.6202  -0.4072
 1AQ  H23  H  HCH2  0   0.213   5.3598   2.9148  -1.4000
 1AQ  H24  H  HCR6  0   0.244   4.6779   6.0546   1.4521
 1AQ  H25  H  HCR6  0   0.231   2.4057   6.5528   2.2847
 1AQ  H26  H  HCR6  0   0.223   0.6290   4.8267   2.1383
 1AQ  H27  H  HCR6  0   0.237   1.1476   2.6234   1.1928
 1AQ  H6   H  HCH1  0   0.201   2.4919  -6.1696  -0.0538
 1AQ  O3   O  O2    0  -0.466   3.2506  -4.9787  -1.5440

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
 1AQ  N40  C41  single    1.449  0.020  1.449
 1AQ  N40  C37  single    1.446  0.020  1.446
 1AQ  C39  C37  single    1.534  0.020  1.534
 1AQ  O36  C35  double    1.223  0.020  1.223
 1AQ  C37  C35  single    1.522  0.020  1.522
 1AQ  C35  N34  single    1.345  0.020  1.345
 1AQ  N34  C32  single    1.440  0.020  1.440
 1AQ  C49  C48  single    1.526  0.020  1.526
 1AQ  C49  C42  single    1.529  0.020  1.529
 1AQ  C32  C42  single    1.544  0.020  1.544
 1AQ  C32  C30  single    1.528  0.020  1.528
 1AQ  C48  C45  single    1.511  0.020  1.511
 1AQ  C9   C7   single    1.512  0.020  1.512
 1AQ  C9   N10  single    1.461  0.020  1.461
 1AQ  C7   C6   single    1.523  0.020  1.523
 1AQ  C7   N14  single    1.443  0.020  1.443
 1AQ  C42  C43  single    1.528  0.020  1.528
 1AQ  C30  N10  single    1.357  0.020  1.357
 1AQ  C30  O31  double    1.222  0.020  1.222
 1AQ  C6   C4   single    1.542  0.020  1.542
 1AQ  N10  C11  single    1.453  0.020  1.453
 1AQ  C4   C15  single    1.540  0.020  1.540
 1AQ  C4   O3   single    1.400  0.020  1.400
 1AQ  F47  C45  single    1.371  0.020  1.371
 1AQ  C13  C11  single    1.528  0.020  1.528
 1AQ  C13  N14  single    1.430  0.020  1.430
 1AQ  C45  F46  single    1.370  0.020  1.370
 1AQ  C45  C44  single    1.512  0.020  1.512
 1AQ  C11  C16  single    1.537  0.020  1.537
 1AQ  N14  C15  single    1.444  0.020  1.444
 1AQ  C43  C44  single    1.527  0.020  1.527
 1AQ  C2   C1   single    1.512  0.020  1.512
 1AQ  C2   O3   single    1.406  0.020  1.406
 1AQ  C16  O17  double    1.214  0.020  1.214
 1AQ  C16  N18  single    1.348  0.020  1.348
 1AQ  N18  C19  single    1.447  0.020  1.447
 1AQ  C28  C27  aromatic  1.383  0.020  1.383
 1AQ  C28  C29  aromatic  1.393  0.020  1.393
 1AQ  C19  C29  single    1.516  0.020  1.516
 1AQ  C19  C21  single    1.523  0.020  1.523
 1AQ  C27  C26  aromatic  1.390  0.020  1.390
 1AQ  C29  C24  aromatic  1.397  0.020  1.397
 1AQ  C21  C22  single    1.514  0.020  1.514
 1AQ  C26  C25  aromatic  1.381  0.020  1.381
 1AQ  C24  C25  aromatic  1.393  0.020  1.393
 1AQ  C24  O23  single    1.350  0.020  1.350
 1AQ  C22  O23  single    1.413  0.020  1.413
 1AQ  C1   H1   single    0.970  0.020  1.090
 1AQ  C1   H2   single    0.970  0.020  1.090
 1AQ  C1   H3   single    0.970  0.020  1.090
 1AQ  C2   H4   single    0.970  0.020  1.090
 1AQ  C2   H5   single    0.970  0.020  1.090
 1AQ  C4   H6   single    0.970  0.020  1.090
 1AQ  C6   H7   single    0.970  0.020  1.090
 1AQ  C6   H8   single    0.970  0.020  1.090
 1AQ  C7   H9   single    0.970  0.020  1.090
 1AQ  C9   H10  single    0.970  0.020  1.090
 1AQ  C9   H11  single    0.970  0.020  1.090
 1AQ  C11  H12  single    0.970  0.020  1.090
 1AQ  C13  H13  single    0.970  0.020  1.090
 1AQ  C13  H14  single    0.970  0.020  1.090
 1AQ  C15  H16  single    0.970  0.020  1.090
 1AQ  C15  H17  single    0.970  0.020  1.090
 1AQ  N18  H18  single    0.860  0.020  1.020
 1AQ  C19  H19  single    0.970  0.020  1.090
 1AQ  C21  H20  single    0.970  0.020  1.090
 1AQ  C21  H21  single    0.970  0.020  1.090
 1AQ  C22  H22  single    0.970  0.020  1.090
 1AQ  C22  H23  single    0.970  0.020  1.090
 1AQ  C25  H24  single    0.930  0.020  1.080
 1AQ  C26  H25  single    0.930  0.020  1.080
 1AQ  C27  H26  single    0.930  0.020  1.080
 1AQ  C28  H27  single    0.930  0.020  1.080
 1AQ  C32  H28  single    0.970  0.020  1.090
 1AQ  N34  H29  single    0.860  0.020  1.020
 1AQ  C37  H30  single    0.970  0.020  1.090
 1AQ  C39  H31  single    0.970  0.020  1.090
 1AQ  C39  H32  single    0.970  0.020  1.090
 1AQ  C39  H33  single    0.970  0.020  1.090
 1AQ  N40  H34  single    0.890  0.020  1.040
 1AQ  C41  H36  single    0.970  0.020  1.090
 1AQ  C41  H37  single    0.970  0.020  1.090
 1AQ  C41  H38  single    0.970  0.020  1.090
 1AQ  C42  H39  single    0.970  0.020  1.090
 1AQ  C43  H40  single    0.970  0.020  1.090
 1AQ  C43  H41  single    0.970  0.020  1.090
 1AQ  C44  H42  single    0.970  0.020  1.090
 1AQ  C44  H43  single    0.970  0.020  1.090
 1AQ  C48  H44  single    0.970  0.020  1.090
 1AQ  C48  H45  single    0.970  0.020  1.090
 1AQ  C49  H46  single    0.970  0.020  1.090
 1AQ  C49  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
 1AQ  H34  N40  C37  109.71  3.000
 1AQ  H34  N40  C41  109.97  3.000
 1AQ  C37  N40  C41  114.38  3.000
 1AQ  H38  C41  H37  107.16  3.000
 1AQ  H38  C41  H36  107.39  3.000
 1AQ  H37  C41  H36  107.30  3.000
 1AQ  H38  C41  N40  115.53  3.000
 1AQ  H37  C41  N40  109.18  3.000
 1AQ  H36  C41  N40  109.94  3.000
 1AQ  H30  C37  C35  109.06  3.000
 1AQ  H30  C37  C39  107.97  3.000
 1AQ  C35  C37  C39  108.07  3.000
 1AQ  H30  C37  N40  107.04  3.000
 1AQ  C35  C37  N40  108.62  3.000
 1AQ  C39  C37  N40  115.92  3.000
 1AQ  H33  C39  H32  108.08  3.000
 1AQ  H33  C39  H31  107.92  3.000
 1AQ  H32  C39  H31  106.99  3.000
 1AQ  H33  C39  C37  110.97  3.000
 1AQ  H32  C39  C37  111.01  3.000
 1AQ  H31  C39  C37  111.69  3.000
 1AQ  N34  C35  O36  123.35  3.000
 1AQ  N34  C35  C37  114.81  3.000
 1AQ  O36  C35  C37  121.80  3.000
 1AQ  N10  C30  C32  118.83  3.000
 1AQ  N10  C30  O31  121.81  3.000
 1AQ  C32  C30  O31  119.33  3.000
 1AQ  H28  C32  C42  108.27  3.000
 1AQ  H28  C32  N34  106.82  3.000
 1AQ  C42  C32  N34  112.67  3.000
 1AQ  H28  C32  C30  111.01  3.000
 1AQ  C42  C32  C30  109.62  3.000
 1AQ  N34  C32  C30  108.43  3.000
 1AQ  H29  N34  C32  116.17  3.000
 1AQ  H29  N34  C35  118.52  3.000
 1AQ  C32  N34  C35  124.29  3.000
 1AQ  H39  C42  C49  107.10  3.000
 1AQ  H39  C42  C43  107.39  3.000
 1AQ  C49  C42  C43  110.33  3.000
 1AQ  H39  C42  C32  107.02  3.000
 1AQ  C43  C42  C32  111.31  3.000
 1AQ  C49  C42  C32  113.37  3.000
 1AQ  H41  C43  H40  106.73  3.000
 1AQ  H41  C43  C44  109.85  3.000
 1AQ  H40  C43  C44  108.95  3.000
 1AQ  H41  C43  C42  110.11  3.000
 1AQ  H40  C43  C42  110.28  3.000
 1AQ  C44  C43  C42  110.82  3.000
 1AQ  H43  C44  H42  106.93  3.000
 1AQ  H43  C44  C45  109.87  3.000
 1AQ  H42  C44  C45  108.37  3.000
 1AQ  H43  C44  C43  110.93  3.000
 1AQ  H42  C44  C43  109.48  3.000
 1AQ  C45  C44  C43  111.13  3.000
 1AQ  C48  C45  F47  109.28  3.000
 1AQ  F47  C45  F46  105.35  3.000
 1AQ  C48  C45  F46  109.96  3.000
 1AQ  F46  C45  C44  109.75  3.000
 1AQ  F47  C45  C44  109.06  3.000
 1AQ  C48  C45  C44  113.15  3.000
 1AQ  H45  C48  H44  107.00  3.000
 1AQ  H45  C48  C49  110.74  3.000
 1AQ  H44  C48  C49  109.14  3.000
 1AQ  H45  C48  C45  109.84  3.000
 1AQ  H44  C48  C45  108.70  3.000
 1AQ  C49  C48  C45  111.30  3.000
 1AQ  H47  C49  H46  107.14  3.000
 1AQ  H47  C49  C48  108.05  3.000
 1AQ  H46  C49  C48  109.68  3.000
 1AQ  H47  C49  C42  111.30  3.000
 1AQ  H46  C49  C42  110.03  3.000
 1AQ  C48  C49  C42  110.56  3.000
 1AQ  H3   C1   H2   107.98  3.000
 1AQ  H3   C1   H1   108.29  3.000
 1AQ  H2   C1   H1   108.03  3.000
 1AQ  H3   C1   C2   111.25  3.000
 1AQ  H2   C1   C2   109.95  3.000
 1AQ  H1   C1   C2   111.22  3.000
 1AQ  H5   C2   H4   106.41  3.000
 1AQ  H5   C2   O3   111.29  3.000
 1AQ  H4   C2   O3   110.42  3.000
 1AQ  H5   C2   C1   109.61  3.000
 1AQ  H4   C2   C1   110.14  3.000
 1AQ  O3   C2   C1   108.94  3.000
 1AQ  H6   C4   C15  109.56  3.000
 1AQ  H6   C4   C6   111.12  3.000
 1AQ  C15  C4   C6   103.88  3.000
 1AQ  H6   C4   O3   109.91  3.000
 1AQ  C15  C4   O3   113.84  3.000
 1AQ  C6   C4   O3   108.40  3.000
 1AQ  H8   C6   H7   107.94  3.000
 1AQ  H8   C6   C7   112.42  3.000
 1AQ  H7   C6   C7   110.63  3.000
 1AQ  H8   C6   C4   112.68  3.000
 1AQ  H7   C6   C4   108.48  3.000
 1AQ  C7   C6   C4   104.63  3.000
 1AQ  H9   C7   N14  110.73  3.000
 1AQ  H9   C7   C9   108.70  3.000
 1AQ  N14  C7   C9   109.53  3.000
 1AQ  H9   C7   C6   109.70  3.000
 1AQ  N14  C7   C6   102.77  3.000
 1AQ  C9   C7   C6   115.30  3.000
 1AQ  H11  C9   H10  108.15  3.000
 1AQ  H11  C9   N10  109.88  3.000
 1AQ  H10  C9   N10  110.58  3.000
 1AQ  H11  C9   C7   108.91  3.000
 1AQ  H10  C9   C7   108.97  3.000
 1AQ  N10  C9   C7   110.29  3.000
 1AQ  C11  N10  C9   116.66  3.000
 1AQ  C11  N10  C30  115.54  3.000
 1AQ  C9   N10  C30  123.70  3.000
 1AQ  H12  C11  C16  107.87  3.000
 1AQ  H12  C11  C13  107.18  3.000
 1AQ  C16  C11  C13  113.19  3.000
 1AQ  H12  C11  N10  107.90  3.000
 1AQ  C16  C11  N10  108.72  3.000
 1AQ  C13  C11  N10  111.78  3.000
 1AQ  H14  C13  H13  106.61  3.000
 1AQ  H14  C13  N14  112.26  3.000
 1AQ  H13  C13  N14  110.09  3.000
 1AQ  H14  C13  C11  108.55  3.000
 1AQ  H13  C13  C11  109.38  3.000
 1AQ  N14  C13  C11  109.87  3.000
 1AQ  C15  N14  C13  117.18  3.000
 1AQ  C15  N14  C7   105.55  3.000
 1AQ  C13  N14  C7   111.08  3.000
 1AQ  H17  C15  H16  107.34  3.000
 1AQ  H17  C15  N14  111.29  3.000
 1AQ  H16  C15  N14  111.97  3.000
 1AQ  H17  C15  C4   113.24  3.000
 1AQ  H16  C15  C4   109.52  3.000
 1AQ  N14  C15  C4   103.55  3.000
 1AQ  N18  C16  O17  123.85  3.000
 1AQ  N18  C16  C11  114.16  3.000
 1AQ  O17  C16  C11  121.98  3.000
 1AQ  H18  N18  C19  116.33  3.000
 1AQ  H18  N18  C16  118.56  3.000
 1AQ  C19  N18  C16  123.68  3.000
 1AQ  H19  C19  C29  109.20  3.000
 1AQ  H19  C19  C21  108.51  3.000
 1AQ  C29  C19  C21  109.99  3.000
 1AQ  H19  C19  N18  106.11  3.000
 1AQ  C21  C19  N18  111.07  3.000
 1AQ  C29  C19  N18  111.81  3.000
 1AQ  H21  C21  H20  107.38  3.000
 1AQ  H21  C21  C22  110.00  3.000
 1AQ  H20  C21  C22  109.48  3.000
 1AQ  H21  C21  C19  110.33  3.000
 1AQ  H20  C21  C19  110.71  3.000
 1AQ  C22  C21  C19  108.93  3.000
 1AQ  H23  C22  H22  107.58  3.000
 1AQ  H23  C22  O23  109.77  3.000
 1AQ  H22  C22  O23  106.16  3.000
 1AQ  H23  C22  C21  110.05  3.000
 1AQ  H22  C22  C21  111.33  3.000
 1AQ  O23  C22  C21  111.80  3.000
 1AQ  C24  O23  C22  117.13  3.000
 1AQ  C29  C24  C25  120.39  3.000
 1AQ  C25  C24  O23  116.43  3.000
 1AQ  C29  C24  O23  123.18  3.000
 1AQ  H24  C25  C26  120.90  3.000
 1AQ  H24  C25  C24  118.99  3.000
 1AQ  C26  C25  C24  120.10  3.000
 1AQ  H25  C26  C27  120.19  3.000
 1AQ  H25  C26  C25  119.56  3.000
 1AQ  C27  C26  C25  120.25  3.000
 1AQ  H26  C27  C28  120.17  3.000
 1AQ  H26  C27  C26  120.43  3.000
 1AQ  C28  C27  C26  119.39  3.000
 1AQ  H27  C28  C29  119.46  3.000
 1AQ  H27  C28  C27  119.06  3.000
 1AQ  C29  C28  C27  121.47  3.000
 1AQ  C28  C29  C24  118.39  3.000
 1AQ  C24  C29  C19  120.25  3.000
 1AQ  C28  C29  C19  121.36  3.000
 1AQ  C4   O3   C2   114.49  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
 1AQ  CONST_01  C27  C28  C29  C24    0.00   0.0  0
 1AQ  CONST_02  C27  C26  C25  C24    0.00   0.0  0
 1AQ  CONST_03  C28  C27  C26  C25    0.00   0.0  0
 1AQ  CONST_04  C28  C29  C24  C25    0.00   0.0  0
 1AQ  CONST_05  C29  C28  C27  C26    0.00   0.0  0
 1AQ  CONST_06  C29  C24  C25  C26    0.00   0.0  0
 1AQ  CONST_07  H27  C28  C29  C19    0.00   0.0  0
 1AQ  CONST_08  H24  C25  C24  O23    0.00   0.0  0
 1AQ  CONST_09  H25  C26  C25  C24  180.00   0.0  0
 1AQ  CONST_10  H26  C27  C26  C25  180.00   0.0  0
 1AQ  CONST_11  C9   N10  C30  O31  180.00   0.0  0
 1AQ  CONST_12  C11  N10  C30  O31    0.00   0.0  0
 1AQ  CONST_13  C9   N10  C30  C32    0.00   0.0  0
 1AQ  CONST_15  C19  N18  C16  C11  180.00   0.0  0
 1AQ  CONST_16  C19  N18  C16  O17    0.00   0.0  0
 1AQ  CONST_17  H18  N18  C16  C11    0.00   0.0  0
 1AQ  CONST_18  C32  N34  C35  C37  180.00   0.0  0
 1AQ  CONST_19  C32  N34  C35  O36    0.00   0.0  0
 1AQ  CONST_20  H29  N34  C35  C37    0.00   0.0  0
 1AQ  Var_01    C45  C48  C49  C42   55.26  30.0  1
 1AQ  Var_02    C45  C44  C43  C42  -54.93  30.0  1
 1AQ  Var_03    C48  C45  C44  C43   53.21  30.0  1
 1AQ  Var_04    C49  C48  C45  C44  -53.49  30.0  1
 1AQ  Var_05    C7   N14  C15  C4    42.02  30.0  1
 1AQ  Var_06    C11  N10  C9   C7    46.72  30.0  1
 1AQ  Var_07    C11  C13  N14  C7   -61.61  30.0  1
 1AQ  Var_08    O23  C22  C21  C19   62.00  30.0  1
 1AQ  Var_09    C29  C24  O23  C22   13.29  30.0  1
 1AQ  Var_10    H4   C2   O3   C4    55.03  30.0  1
 1AQ  Var_11    H36  C41  N40  C37   63.00  30.0  3
 1AQ  Var_12    H1   C1   C2   O3    59.95  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
 1AQ  chir_01  C37  N40  C39  C35  negativ
 1AQ  chir_02  C32  N34  C42  C30  negativ
 1AQ  chir_03  C42  C49  C32  C43  negativ
 1AQ  chir_04  C4   C6   C15  O3   positiv
 1AQ  chir_05  C7   N14  C6   C9   positiv
 1AQ  chir_06  C11  N10  C16  C13  positiv
 1AQ  chir_07  C19  N18  C29  C21  negativ

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
 1AQ  plan-1  C37  0.020
 1AQ  plan-1  C35  0.020
 1AQ  plan-1  O36  0.020
 1AQ  plan-1  C32  0.020
 1AQ  plan-1  N34  0.020
 1AQ  plan-1  H29  0.020
 1AQ  plan-2  C19  0.020
 1AQ  plan-2  O23  0.020
 1AQ  plan-2  C24  0.020
 1AQ  plan-2  C25  0.020
 1AQ  plan-2  C26  0.020
 1AQ  plan-2  C27  0.020
 1AQ  plan-2  C28  0.020
 1AQ  plan-2  C29  0.020
 1AQ  plan-2  H24  0.020
 1AQ  plan-2  H25  0.020
 1AQ  plan-2  H26  0.020
 1AQ  plan-2  H27  0.020
 1AQ  plan-3  C30  0.020
 1AQ  plan-3  O31  0.020
 1AQ  plan-3  C32  0.020
 1AQ  plan-3  C9   0.020
 1AQ  plan-3  N10  0.020
 1AQ  plan-3  C11  0.020
 1AQ  plan-4  C11  0.020
 1AQ  plan-4  C16  0.020
 1AQ  plan-4  O17  0.020
 1AQ  plan-4  N18  0.020
 1AQ  plan-4  C19  0.020
 1AQ  plan-4  H18  0.020

