# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 01:00:34 2020
#   Inital geometry file: a 249 line input string
#   Ligand name: methyl [(2S)-1-{2-(3-{(3S,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}propyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C
#
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
 QG9  QG9  'methyl [(2S)-1-{2-(3-{(3S,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}propyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate (non-preferred name)'  ligand  105  54  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QG9
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
 QG9  C1    C  CR5   0   0.607    4.8811   1.2688  -0.4961
 QG9  O2    O  O     0  -0.478    5.4631   2.3139  -0.2695
 QG9  C4    C  CR15  0   0.091    3.5976  -0.3348  -1.6316
 QG9  C5    C  CH2   0  -0.311    4.4192  -1.0208  -0.5431
 QG9  N6    N  NR5   0  -0.438    5.3164   0.0396  -0.1431
 QG9  C7    C  CR15  0  -0.218    6.5278  -0.1910   0.6051
 QG9  C8    C  CR56  0   0.103    6.3031  -1.1678   1.7278
 QG9  C9    C  CR56  0   0.095    6.8753  -2.4016   1.4390
 QG9  C10   C  CH2   0  -0.552    7.5523  -2.3810   0.0995
 QG9  C11   C  CR15  0   0.067    7.6499  -0.8759  -0.2171
 QG9  O12   O  OH1   0  -0.657    7.5333  -0.5334  -1.5682
 QG9  C13   C  CR16  0  -0.320    6.7582  -3.4511   2.3398
 QG9  C14   C  CR16  0  -0.252    6.0535  -3.2505   3.5209
 QG9  C15   C  CR16  0  -0.262    5.4747  -2.0155   3.8021
 QG9  C16   C  CR16  0  -0.307    5.5961  -0.9638   2.9025
 QG9  O17   O  OH1   0  -0.649    2.3590  -0.9218  -1.8918
 QG9  C18   C  CH2   0  -0.474    1.0132   1.1756  -0.2999
 QG9  C19   C  CH2   0  -0.261    0.1811   1.6866   0.8647
 QG9  C21   C  CH2   0  -0.528    3.2865   2.0678  -2.3409
 QG9  C22   C  CR6   0   0.172    3.3408   3.5531  -2.0895
 QG9  C27   C  CR16  0  -0.323    2.2556   4.2591  -1.5724
 QG9  C26   C  CR16  0  -0.240    2.3158   5.6346  -1.3836
 QG9  C25   C  CR16  0  -0.277    3.4631   6.3370  -1.7232
 QG9  C24   C  CR16  0  -0.248    4.5468   5.6499  -2.2561
 QG9  C23   C  CR16  0  -0.297    4.4823   4.2758  -2.4333
 QG9  C28   C  CR6   0   0.174   -7.5701   0.5625   0.6520
 QG9  C29   C  CR6   0   0.093   -6.1827   0.9854   0.9101
 QG9  C30   C  CR16  0  -0.290   -5.5360   0.6143   2.0869
 QG9  C31   C  CR16  0  -0.285   -4.2284   1.0054   2.3266
 QG9  C32   C  CR6   0   0.089   -3.5304   1.7687   1.3994
 QG9  C33   C  CR16  0  -0.247   -4.1742   2.1400   0.2227
 QG9  C34   C  CR16  0  -0.302   -5.4841   1.7628  -0.0159
 QG9  C35   C  CH2   0  -0.355   -2.0899   2.1260   1.6257
 QG9  N36   N  NT    0  -0.275   -1.2358   1.3987   0.6918
 QG9  N37   N  NH1   0  -0.514   -1.4962   0.0461   0.7649
 QG9  C38   C  C     0   0.595   -1.9811  -0.6374  -0.2887
 QG9  C39   C  CH1   0  -0.185   -2.3444  -2.0942   0.0154
 QG9  N40   N  NH1   0  -0.654   -3.4929  -2.4186  -0.7911
 QG9  C41   C  C     0   0.754   -4.6506  -2.8931  -0.2942
 QG9  O42   O  O2    0  -0.482   -5.5444  -3.0476  -1.2779
 QG9  C43   C  CH3   0  -0.416   -6.7925  -3.6345  -0.9326
 QG9  O44   O  O     0  -0.514   -4.8702  -3.1645   0.8679
 QG9  C45   C  CT    0  -0.083   -1.1679  -3.0890  -0.2079
 QG9  C46   C  CH3   0  -0.671   -0.0029  -2.7451   0.7230
 QG9  C47   C  CH3   0  -0.645   -1.6649  -4.4930   0.1417
 QG9  C48   C  CH3   0  -0.656   -0.6819  -3.0690  -1.6570
 QG9  O49   O  O     0  -0.469   -2.1282  -0.1623  -1.3985
 QG9  C54   C  CR16  0  -0.384   -8.0490  -0.6672   1.1009
 QG9  C53   C  CR16  0  -0.061   -9.3630  -1.0201   0.8403
 QG9  N52   N  N     0  -0.408  -10.2157  -0.2492   0.1746
 QG9  C51   C  CR16  0  -0.060   -9.7607   0.9219  -0.2566
 QG9  C3    C  CR5   0  -0.279    3.5027   1.1209  -1.1469
 QG9  C50   C  CR16  0  -0.382   -8.4664   1.3693  -0.0470
 QG9  C20   C  CH2   0  -0.424    2.4987   1.3417   0.0057
 QG9  H4    H  HCR5  0   0.225    4.2181  -0.3247  -2.5405
 QG9  H51C  H  HCH2  0   0.240    3.7910  -1.3593   0.2879
 QG9  H52C  H  HCH2  0   0.263    4.9614  -1.8855  -0.9266
 QG9  H17   H  HOH1  0   0.457    2.5086  -1.7780  -2.3042
 QG9  H7    H  HCR5  0   0.278    6.8631   0.7815   0.9675
 QG9  H11   H  HCR5  0   0.234    8.5982  -0.5153   0.2028
 QG9  H16   H  HCR6  0   0.251    5.1499  -0.0010   3.1220
 QG9  H101  H  HCH2  0   0.262    8.5305  -2.8653   0.1138
 QG9  H102  H  HCH2  0   0.255    6.9503  -2.9034  -0.6509
 QG9  H13   H  HCR6  0   0.250    7.2049  -4.4150   2.1274
 QG9  H12   H  HOH1  0   0.456    8.2972  -0.8867  -2.0347
 QG9  H14   H  HCR6  0   0.256    5.9543  -4.0618   4.2306
 QG9  H15   H  HCR6  0   0.255    4.9311  -1.8748   4.7276
 QG9  H181  H  HCH2  0   0.272    0.7919   0.1281  -0.4873
 QG9  H182  H  HCH2  0   0.227    0.7211   1.7133  -1.2044
 QG9  H191  H  HCH2  0   0.206    0.5599   1.2746   1.8145
 QG9  H192  H  HCH2  0   0.236    0.2807   2.7728   0.9395
 QG9  H201  H  HCH2  0   0.244    2.6742   2.3509   0.3925
 QG9  H202  H  HCH2  0   0.245    2.7533   0.6681   0.8310
 QG9  H211  H  HCH2  0   0.262    2.3214   1.8124  -2.7864
 QG9  H212  H  HCH2  0   0.255    4.0364   1.8226  -3.0980
 QG9  H23   H  HCR6  0   0.238    5.3346   3.7540  -2.8500
 QG9  H27   H  HCR6  0   0.248    1.3383   3.7413  -1.3214
 QG9  H24   H  HCR6  0   0.250    5.4447   6.1857  -2.5375
 QG9  H25   H  HCR6  0   0.251    3.5102   7.4093  -1.5834
 QG9  H26   H  HCR6  0   0.251    1.4577   6.1555  -0.9782
 QG9  H50   H  HCR6  0   0.268   -8.1753   2.3452  -0.4120
 QG9  H54   H  HCR6  0   0.268   -7.4043  -1.3592   1.6274
 QG9  H30   H  HCR6  0   0.255   -6.0576   0.0284   2.8330
 QG9  H34   H  HCR6  0   0.255   -5.9572   2.0547  -0.9454
 QG9  H31   H  HCR6  0   0.253   -3.7451   0.7059   3.2488
 QG9  H33   H  HCR6  0   0.249   -3.6408   2.7191  -0.5207
 QG9  H351  H  HCH2  0   0.264   -1.9248   3.1920   1.4543
 QG9  H352  H  HCH2  0   0.228   -1.8141   1.9237   2.6721
 QG9  H37   H  HNH1  0   0.389   -1.4237  -0.4089   1.6685
 QG9  H39   H  HCH1  0   0.275   -2.6463  -2.1793   1.0624
 QG9  H40   H  HNH1  0   0.396   -3.4625  -2.1563  -1.7640
 QG9  H431  H  HCH3  0   0.248   -7.3513  -3.7126  -1.8612
 QG9  H432  H  HCH3  0   0.234   -6.6678  -4.6306  -0.5076
 QG9  H433  H  HCH3  0   0.231   -7.3521  -3.0149  -0.2327
 QG9  H461  H  HCH3  0   0.227   -0.3202  -2.7159   1.7685
 QG9  H462  H  HCH3  0   0.238    0.7743  -3.5063   0.6409
 QG9  H463  H  HCH3  0   0.243    0.4610  -1.7896   0.4790
 QG9  H471  H  HCH3  0   0.232   -2.4707  -4.8189  -0.5162
 QG9  H472  H  HCH3  0   0.233   -0.8502  -5.2118   0.0397
 QG9  H473  H  HCH3  0   0.227   -2.0262  -4.5448   1.1706
 QG9  H481  H  HCH3  0   0.237   -0.2621  -2.1033  -1.9379
 QG9  H482  H  HCH3  0   0.230    0.1015  -3.8169  -1.7943
 QG9  H483  H  HCH3  0   0.225   -1.4817  -3.3097  -2.3599
 QG9  H51   H  HCR6  0   0.265  -10.4640   1.5471  -0.7955
 QG9  H53   H  HCR6  0   0.266   -9.7398  -1.9773   1.1840

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
 QG9  C1   O2    double    1.218  0.020  1.218
 QG9  C1   N6    single    1.351  0.020  1.351
 QG9  C1   C3    single    1.532  0.020  1.532
 QG9  C4   C5    single    1.527  0.020  1.527
 QG9  C4   O17   single    1.395  0.020  1.395
 QG9  C4   C3    single    1.537  0.020  1.537
 QG9  C5   N6    single    1.445  0.020  1.445
 QG9  N6   C7    single    1.442  0.020  1.442
 QG9  C7   C8    single    1.505  0.020  1.505
 QG9  C7   C11   single    1.551  0.020  1.551
 QG9  C8   C9    aromatic  1.390  0.020  1.390
 QG9  C8   C16   aromatic  1.386  0.020  1.386
 QG9  C9   C10   single    1.501  0.020  1.501
 QG9  C9   C13   aromatic  1.388  0.020  1.388
 QG9  C10  C11   single    1.541  0.020  1.541
 QG9  C11  O12   single    1.399  0.020  1.399
 QG9  C13  C14   aromatic  1.390  0.020  1.390
 QG9  C14  C15   aromatic  1.393  0.020  1.393
 QG9  C15  C16   aromatic  1.389  0.020  1.389
 QG9  C18  C19   single    1.520  0.020  1.520
 QG9  C18  C20   single    1.526  0.020  1.526
 QG9  C19  N36   single    1.456  0.020  1.456
 QG9  C21  C22   single    1.507  0.020  1.507
 QG9  C21  C3    single    1.539  0.020  1.539
 QG9  C22  C23   aromatic  1.394  0.020  1.394
 QG9  C22  C27   aromatic  1.394  0.020  1.394
 QG9  C23  C24   aromatic  1.387  0.020  1.387
 QG9  C24  C25   aromatic  1.389  0.020  1.389
 QG9  C25  C26   aromatic  1.387  0.020  1.387
 QG9  C26  C27   aromatic  1.390  0.020  1.390
 QG9  C28  C29   single    1.473  0.020  1.473
 QG9  C28  C50   aromatic  1.394  0.020  1.394
 QG9  C28  C54   aromatic  1.394  0.020  1.394
 QG9  C29  C30   aromatic  1.393  0.020  1.393
 QG9  C29  C34   aromatic  1.396  0.020  1.396
 QG9  C30  C31   aromatic  1.386  0.020  1.386
 QG9  C31  C32   aromatic  1.389  0.020  1.389
 QG9  C32  C33   aromatic  1.392  0.020  1.392
 QG9  C32  C35   single    1.501  0.020  1.501
 QG9  C33  C34   aromatic  1.384  0.020  1.384
 QG9  C35  N36   single    1.460  0.020  1.460
 QG9  N36  N37   single    1.379  0.020  1.379
 QG9  N37  C38   single    1.346  0.020  1.346
 QG9  C38  C39   single    1.532  0.020  1.532
 QG9  C38  O49   double    1.216  0.020  1.216
 QG9  C39  N40   single    1.440  0.020  1.440
 QG9  C39  C45   single    1.557  0.020  1.557
 QG9  N40  C41   single    1.346  0.020  1.346
 QG9  C41  O42   single    1.338  0.020  1.338
 QG9  C41  O44   double    1.213  0.020  1.213
 QG9  O42  C43   single    1.422  0.020  1.422
 QG9  C45  C46   single    1.530  0.020  1.530
 QG9  C45  C47   single    1.530  0.020  1.530
 QG9  C45  C48   single    1.529  0.020  1.529
 QG9  C50  C51   aromatic  1.385  0.020  1.385
 QG9  C51  N52   aromatic  1.328  0.020  1.328
 QG9  N52  C53   aromatic  1.328  0.020  1.328
 QG9  C53  C54   aromatic  1.385  0.020  1.385
 QG9  C3   C20   single    1.544  0.020  1.544
 QG9  C4   H4    single    0.970  0.020  1.090
 QG9  C5   H51C  single    0.970  0.020  1.090
 QG9  C5   H52C  single    0.970  0.020  1.090
 QG9  O17  H17   single    0.850  0.020  0.980
 QG9  C7   H7    single    0.970  0.020  1.090
 QG9  C11  H11   single    0.970  0.020  1.090
 QG9  C16  H16   single    0.930  0.020  1.080
 QG9  C10  H101  single    0.970  0.020  1.090
 QG9  C10  H102  single    0.970  0.020  1.090
 QG9  C13  H13   single    0.930  0.020  1.080
 QG9  O12  H12   single    0.850  0.020  0.980
 QG9  C14  H14   single    0.930  0.020  1.080
 QG9  C15  H15   single    0.930  0.020  1.080
 QG9  C18  H181  single    0.970  0.020  1.090
 QG9  C18  H182  single    0.970  0.020  1.090
 QG9  C19  H191  single    0.970  0.020  1.090
 QG9  C19  H192  single    0.970  0.020  1.090
 QG9  C20  H201  single    0.970  0.020  1.090
 QG9  C20  H202  single    0.970  0.020  1.090
 QG9  C21  H211  single    0.970  0.020  1.090
 QG9  C21  H212  single    0.970  0.020  1.090
 QG9  C23  H23   single    0.930  0.020  1.080
 QG9  C27  H27   single    0.930  0.020  1.080
 QG9  C24  H24   single    0.930  0.020  1.080
 QG9  C25  H25   single    0.930  0.020  1.080
 QG9  C26  H26   single    0.930  0.020  1.080
 QG9  C50  H50   single    0.930  0.020  1.080
 QG9  C54  H54   single    0.930  0.020  1.080
 QG9  C30  H30   single    0.930  0.020  1.080
 QG9  C34  H34   single    0.930  0.020  1.080
 QG9  C31  H31   single    0.930  0.020  1.080
 QG9  C33  H33   single    0.930  0.020  1.080
 QG9  C35  H351  single    0.970  0.020  1.090
 QG9  C35  H352  single    0.970  0.020  1.090
 QG9  N37  H37   single    0.860  0.020  1.020
 QG9  C39  H39   single    0.970  0.020  1.090
 QG9  N40  H40   single    0.860  0.020  1.020
 QG9  C43  H431  single    0.970  0.020  1.090
 QG9  C43  H432  single    0.970  0.020  1.090
 QG9  C43  H433  single    0.970  0.020  1.090
 QG9  C46  H461  single    0.970  0.020  1.090
 QG9  C46  H462  single    0.970  0.020  1.090
 QG9  C46  H463  single    0.970  0.020  1.090
 QG9  C47  H471  single    0.970  0.020  1.090
 QG9  C47  H472  single    0.970  0.020  1.090
 QG9  C47  H473  single    0.970  0.020  1.090
 QG9  C48  H481  single    0.970  0.020  1.090
 QG9  C48  H482  single    0.970  0.020  1.090
 QG9  C48  H483  single    0.970  0.020  1.090
 QG9  C51  H51   single    0.930  0.020  1.080
 QG9  C53  H53   single    0.930  0.020  1.080

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
 QG9  C3    C1   N6    108.25  3.000
 QG9  C3    C1   O2    126.31  3.000
 QG9  N6    C1   O2    125.34  3.000
 QG9  H4    C4   C3    106.65  3.000
 QG9  H4    C4   O17   110.51  3.000
 QG9  C3    C4   O17   113.73  3.000
 QG9  H4    C4   C5    106.83  3.000
 QG9  C3    C4   C5    103.53  3.000
 QG9  O17   C4   C5    114.94  3.000
 QG9  H52C  C5   H51C  107.87  3.000
 QG9  H52C  C5   N6    111.74  3.000
 QG9  H51C  C5   N6    111.89  3.000
 QG9  H52C  C5   C4    111.92  3.000
 QG9  H51C  C5   C4    111.79  3.000
 QG9  N6    C5   C4    101.64  3.000
 QG9  C7    N6   C5    123.21  3.000
 QG9  C7    N6   C1    123.47  3.000
 QG9  C5    N6   C1    113.27  3.000
 QG9  H7    C7   C11   110.34  3.000
 QG9  H7    C7   C8    112.14  3.000
 QG9  C11   C7   C8    102.52  3.000
 QG9  H7    C7   N6    106.74  3.000
 QG9  C11   C7   N6    113.78  3.000
 QG9  C8    C7   N6    111.43  3.000
 QG9  C16   C8   C9    121.10  3.000
 QG9  C16   C8   C7    127.79  3.000
 QG9  C9    C8   C7    111.07  3.000
 QG9  C13   C9   C10   128.87  3.000
 QG9  C13   C9   C8    120.09  3.000
 QG9  C10   C9   C8    111.03  3.000
 QG9  H102  C10  H101  106.87  3.000
 QG9  H102  C10  C11   111.10  3.000
 QG9  H101  C10  C11   112.28  3.000
 QG9  H102  C10  C9    110.93  3.000
 QG9  H101  C10  C9    112.73  3.000
 QG9  C11   C10  C9    103.02  3.000
 QG9  H11   C11  O12   111.16  3.000
 QG9  H11   C11  C10   107.27  3.000
 QG9  O12   C11  C10   115.61  3.000
 QG9  H11   C11  C7    106.09  3.000
 QG9  O12   C11  C7    110.10  3.000
 QG9  C10   C11  C7    106.06  3.000
 QG9  H12   O12  C11   108.19  3.000
 QG9  H13   C13  C14   120.27  3.000
 QG9  H13   C13  C9    120.71  3.000
 QG9  C14   C13  C9    119.02  3.000
 QG9  H14   C14  C15   119.61  3.000
 QG9  H14   C14  C13   119.70  3.000
 QG9  C15   C14  C13   120.68  3.000
 QG9  H15   C15  C16   119.93  3.000
 QG9  H15   C15  C14   119.78  3.000
 QG9  C16   C15  C14   120.28  3.000
 QG9  H16   C16  C15   120.37  3.000
 QG9  H16   C16  C8    120.82  3.000
 QG9  C15   C16  C8    118.81  3.000
 QG9  H17   O17  C4    108.44  3.000
 QG9  H182  C18  H181  106.10  3.000
 QG9  H182  C18  C20   111.89  3.000
 QG9  H181  C18  C20   109.74  3.000
 QG9  H182  C18  C19   108.82  3.000
 QG9  H181  C18  C19   110.16  3.000
 QG9  C20   C18  C19   110.06  3.000
 QG9  H192  C19  H191  106.32  3.000
 QG9  H192  C19  N36   107.05  3.000
 QG9  H191  C19  N36   111.27  3.000
 QG9  H192  C19  C18   109.67  3.000
 QG9  H191  C19  C18   110.27  3.000
 QG9  N36   C19  C18   112.04  3.000
 QG9  H212  C21  H211  105.72  3.000
 QG9  H212  C21  C3    107.63  3.000
 QG9  H211  C21  C3    107.24  3.000
 QG9  H212  C21  C22   108.17  3.000
 QG9  H211  C21  C22   109.26  3.000
 QG9  C3    C21  C22   118.14  3.000
 QG9  C23   C22  C27   117.79  3.000
 QG9  C27   C22  C21   122.20  3.000
 QG9  C23   C22  C21   119.94  3.000
 QG9  H27   C27  C26   118.58  3.000
 QG9  H27   C27  C22   120.22  3.000
 QG9  C26   C27  C22   121.20  3.000
 QG9  H26   C26  C25   120.23  3.000
 QG9  H26   C26  C27   119.53  3.000
 QG9  C25   C26  C27   120.24  3.000
 QG9  H25   C25  C24   120.36  3.000
 QG9  H25   C25  C26   120.39  3.000
 QG9  C24   C25  C26   119.24  3.000
 QG9  H24   C24  C23   119.71  3.000
 QG9  H24   C24  C25   120.12  3.000
 QG9  C23   C24  C25   120.18  3.000
 QG9  H23   C23  C24   119.35  3.000
 QG9  H23   C23  C22   119.31  3.000
 QG9  C24   C23  C22   121.34  3.000
 QG9  C50   C28  C54   116.81  3.000
 QG9  C54   C28  C29   121.36  3.000
 QG9  C50   C28  C29   121.82  3.000
 QG9  C34   C29  C30   118.44  3.000
 QG9  C34   C29  C28   120.99  3.000
 QG9  C30   C29  C28   120.58  3.000
 QG9  H30   C30  C31   119.22  3.000
 QG9  H30   C30  C29   120.18  3.000
 QG9  C31   C30  C29   120.60  3.000
 QG9  H31   C31  C32   119.73  3.000
 QG9  H31   C31  C30   119.35  3.000
 QG9  C32   C31  C30   120.91  3.000
 QG9  C35   C32  C33   120.52  3.000
 QG9  C35   C32  C31   120.82  3.000
 QG9  C33   C32  C31   118.59  3.000
 QG9  H33   C33  C34   119.58  3.000
 QG9  H33   C33  C32   119.69  3.000
 QG9  C34   C33  C32   120.72  3.000
 QG9  H34   C34  C33   119.21  3.000
 QG9  H34   C34  C29   120.04  3.000
 QG9  C33   C34  C29   120.73  3.000
 QG9  H352  C35  H351  106.90  3.000
 QG9  H352  C35  N36   111.71  3.000
 QG9  H351  C35  N36   107.30  3.000
 QG9  H352  C35  C32   109.87  3.000
 QG9  H351  C35  C32   110.71  3.000
 QG9  N36   C35  C32   110.27  3.000
 QG9  N37   N36  C35   110.13  3.000
 QG9  N37   N36  C19   111.80  3.000
 QG9  C35   N36  C19   113.26  3.000
 QG9  H37   N37  C38   119.69  3.000
 QG9  H37   N37  N36   118.27  3.000
 QG9  C38   N37  N36   121.62  3.000
 QG9  O49   C38  C39   121.60  3.000
 QG9  O49   C38  N37   124.01  3.000
 QG9  C39   C38  N37   114.39  3.000
 QG9  H39   C39  C45   107.24  3.000
 QG9  H39   C39  N40   107.37  3.000
 QG9  C45   C39  N40   112.23  3.000
 QG9  H39   C39  C38   109.25  3.000
 QG9  C45   C39  C38   113.58  3.000
 QG9  N40   C39  C38   106.99  3.000
 QG9  H40   N40  C41   118.28  3.000
 QG9  H40   N40  C39   117.24  3.000
 QG9  C41   N40  C39   123.95  3.000
 QG9  O44   C41  O42   123.87  3.000
 QG9  O44   C41  N40   126.02  3.000
 QG9  O42   C41  N40   110.11  3.000
 QG9  C43   O42  C41   117.10  3.000
 QG9  H433  C43  H432  109.14  3.000
 QG9  H433  C43  H431  109.02  3.000
 QG9  H432  C43  H431  109.05  3.000
 QG9  H433  C43  O42   111.85  3.000
 QG9  H432  C43  O42   111.80  3.000
 QG9  H431  C43  O42   105.87  3.000
 QG9  C48   C45  C47   109.39  3.000
 QG9  C48   C45  C46   109.37  3.000
 QG9  C47   C45  C46   108.33  3.000
 QG9  C48   C45  C39   111.59  3.000
 QG9  C47   C45  C39   107.95  3.000
 QG9  C46   C45  C39   110.15  3.000
 QG9  H463  C46  H462  106.95  3.000
 QG9  H463  C46  H461  108.32  3.000
 QG9  H462  C46  H461  107.30  3.000
 QG9  H463  C46  C45   112.63  3.000
 QG9  H462  C46  C45   109.86  3.000
 QG9  H461  C46  C45   111.52  3.000
 QG9  H473  C47  H472  107.69  3.000
 QG9  H473  C47  H471  108.05  3.000
 QG9  H472  C47  H471  107.37  3.000
 QG9  H473  C47  C45   111.50  3.000
 QG9  H472  C47  C45   109.92  3.000
 QG9  H471  C47  C45   112.12  3.000
 QG9  H483  C48  H482  107.08  3.000
 QG9  H483  C48  H481  108.16  3.000
 QG9  H482  C48  H481  107.35  3.000
 QG9  H483  C48  C45   112.00  3.000
 QG9  H482  C48  C45   109.78  3.000
 QG9  H481  C48  C45   112.24  3.000
 QG9  H54   C54  C53   119.58  3.000
 QG9  H54   C54  C28   121.06  3.000
 QG9  C53   C54  C28   119.35  3.000
 QG9  H53   C53  N52   116.61  3.000
 QG9  H53   C53  C54   119.65  3.000
 QG9  N52   C53  C54   123.74  3.000
 QG9  C51   N52  C53   117.03  3.000
 QG9  H51   C51  C50   119.67  3.000
 QG9  H51   C51  N52   116.58  3.000
 QG9  C50   C51  N52   123.75  3.000
 QG9  C20   C3   C21   113.56  3.000
 QG9  C20   C3   C4    114.26  3.000
 QG9  C21   C3   C4    110.28  3.000
 QG9  C20   C3   C1    104.73  3.000
 QG9  C21   C3   C1    113.37  3.000
 QG9  C4    C3   C1     99.78  3.000
 QG9  H50   C50  C51   119.45  3.000
 QG9  H50   C50  C28   121.21  3.000
 QG9  C51   C50  C28   119.33  3.000
 QG9  H202  C20  H201  105.27  3.000
 QG9  H202  C20  C3    108.86  3.000
 QG9  H201  C20  C3    106.93  3.000
 QG9  H202  C20  C18   108.08  3.000
 QG9  H201  C20  C18   109.09  3.000
 QG9  C3    C20  C18   117.90  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
 QG9  CONST_01  C14   C13  C9   C8      0.00   0.0  0
 QG9  CONST_02  C14   C15  C16  C8      0.00   0.0  0
 QG9  CONST_03  C15   C16  C8   C9      0.00   0.0  0
 QG9  CONST_04  C15   C14  C13  C9      0.00   0.0  0
 QG9  CONST_05  C16   C8   C9   C13     0.00   0.0  0
 QG9  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 QG9  CONST_07  C25   C24  C23  C22     0.00   0.0  0
 QG9  CONST_08  C25   C26  C27  C22     0.00   0.0  0
 QG9  CONST_09  C24   C23  C22  C27     0.00   0.0  0
 QG9  CONST_10  C24   C25  C26  C27     0.00   0.0  0
 QG9  CONST_11  C23   C24  C25  C26     0.00   0.0  0
 QG9  CONST_12  C23   C22  C27  C26     0.00   0.0  0
 QG9  CONST_13  C31   C30  C29  C28   180.00   0.0  0
 QG9  CONST_14  C33   C34  C29  C28   180.00   0.0  0
 QG9  CONST_15  N52   C51  C50  C28     0.00   0.0  0
 QG9  CONST_16  N52   C53  C54  C28     0.00   0.0  0
 QG9  CONST_17  C51   C50  C28  C29   180.00   0.0  0
 QG9  CONST_18  C53   C54  C28  C29   180.00   0.0  0
 QG9  CONST_19  C32   C31  C30  C29     0.00   0.0  0
 QG9  CONST_20  C32   C33  C34  C29     0.00   0.0  0
 QG9  CONST_23  C33   C34  C29  C30     0.00   0.0  0
 QG9  CONST_24  C33   C32  C31  C30     0.00   0.0  0
 QG9  CONST_25  C34   C29  C30  C31     0.00   0.0  0
 QG9  CONST_26  C34   C33  C32  C31     0.00   0.0  0
 QG9  CONST_29  C51   C50  C28  C54     0.00   0.0  0
 QG9  CONST_30  C51   N52  C53  C54     0.00   0.0  0
 QG9  CONST_31  C50   C51  N52  C53     0.00   0.0  0
 QG9  CONST_32  C50   C28  C54  C53     0.00   0.0  0
 QG9  CONST_33  C3    C1   N6   C5      0.00   0.0  0
 QG9  CONST_34  C3    C1   N6   C7    180.00   0.0  0
 QG9  CONST_35  C24   C23  C22  C21   180.00   0.0  0
 QG9  CONST_36  C26   C27  C22  C21   180.00   0.0  0
 QG9  CONST_37  C35   C32  C31  C30   180.00   0.0  0
 QG9  CONST_38  C35   C32  C33  C34   180.00   0.0  0
 QG9  CONST_39  C5    N6   C1   O2    180.00   0.0  0
 QG9  CONST_40  C7    N6   C1   O2      0.00   0.0  0
 QG9  CONST_41  H16   C16  C8   C7      0.00   0.0  0
 QG9  CONST_42  H13   C13  C9   C8    180.00   0.0  0
 QG9  CONST_43  H15   C15  C16  C8    180.00   0.0  0
 QG9  CONST_44  H14   C14  C13  C9    180.00   0.0  0
 QG9  CONST_45  H24   C24  C23  C22   180.00   0.0  0
 QG9  CONST_46  H26   C26  C27  C22   180.00   0.0  0
 QG9  CONST_47  H23   C23  C22  C27   180.00   0.0  0
 QG9  CONST_48  H25   C25  C26  C27   180.00   0.0  0
 QG9  CONST_49  H27   C27  C26  C25   180.00   0.0  0
 QG9  CONST_50  H30   C30  C29  C28     0.00   0.0  0
 QG9  CONST_51  H34   C34  C29  C28     0.00   0.0  0
 QG9  CONST_52  H51   C51  C50  C28   180.00   0.0  0
 QG9  CONST_53  H53   C53  C54  C28   180.00   0.0  0
 QG9  CONST_54  H50   C50  C28  C29     0.00   0.0  0
 QG9  CONST_55  H54   C54  C28  C29     0.00   0.0  0
 QG9  CONST_56  H31   C31  C30  C29   180.00   0.0  0
 QG9  CONST_57  H33   C33  C34  C29   180.00   0.0  0
 QG9  CONST_58  C39   C38  N37  N36   180.00   0.0  0
 QG9  CONST_59  O49   C38  N37  N36     0.00   0.0  0
 QG9  CONST_60  H37   N37  C38  C39     0.00   0.0  0
 QG9  Var_01    C4    C5   N6   C1     19.46  30.0  1
 QG9  Var_02    C11   C10  C9   C8     14.92  30.0  1
 QG9  Var_03    C3    C21  C22  C27   -80.88  30.0  2
 QG9  Var_04    N36   C35  C32  C31   109.57  30.0  2
 QG9  Var_05    C3    C20  C18  C19  -169.17  30.0  3
 QG9  Var_06    C32   C35  N36  C19  -179.36  30.0  1
 QG9  Var_07    C35   N36  C19  C18  -167.06  30.0  3
 QG9  Var_08    C38   N37  N36  C19  -116.20  30.0  2
 QG9  Var_09    C20   C18  C19  N36  -172.90  30.0  2
 QG9  Var_10    O42   C41  N40  C39   177.53  30.0  2
 QG9  Var_11    H461  C46  C45  C39    55.07  30.0  3
 QG9  Var_12    H471  C47  C45  C39    63.22  30.0  3
 QG9  Var_13    H481  C48  C45  C39    64.00  30.0  3
 QG9  Var_14    H431  C43  O42  C41  -177.55  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
 QG9  chir_01  C4   C5   O17  C3   negativ
 QG9  chir_02  C7   N6   C8   C11  negativ
 QG9  chir_03  C11  O12  C7   C10  negativ
 QG9  chir_04  C39  C38  N40  C45  negativ
 QG9  chir_05  C3   C4   C1   C20  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
 QG9  plan-1  N40  0.020
 QG9  plan-1  C41  0.020
 QG9  plan-1  O42  0.020
 QG9  plan-1  O44  0.020
 QG9  plan-2  C21  0.020
 QG9  plan-2  C22  0.020
 QG9  plan-2  C27  0.020
 QG9  plan-2  C26  0.020
 QG9  plan-2  C25  0.020
 QG9  plan-2  C24  0.020
 QG9  plan-2  C23  0.020
 QG9  plan-2  H23  0.020
 QG9  plan-2  H27  0.020
 QG9  plan-2  H24  0.020
 QG9  plan-2  H25  0.020
 QG9  plan-2  H26  0.020
 QG9  plan-3  C7   0.020
 QG9  plan-3  C8   0.020
 QG9  plan-3  C9   0.020
 QG9  plan-3  C10  0.020
 QG9  plan-3  C13  0.020
 QG9  plan-3  C14  0.020
 QG9  plan-3  C15  0.020
 QG9  plan-3  C16  0.020
 QG9  plan-3  H16  0.020
 QG9  plan-3  H13  0.020
 QG9  plan-3  H14  0.020
 QG9  plan-3  H15  0.020
 QG9  plan-4  C28  0.020
 QG9  plan-4  C29  0.020
 QG9  plan-4  C54  0.020
 QG9  plan-4  C53  0.020
 QG9  plan-4  N52  0.020
 QG9  plan-4  C51  0.020
 QG9  plan-4  C50  0.020
 QG9  plan-4  H50  0.020
 QG9  plan-4  H54  0.020
 QG9  plan-4  H51  0.020
 QG9  plan-4  H53  0.020
 QG9  plan-5  C28  0.020
 QG9  plan-5  C29  0.020
 QG9  plan-5  C30  0.020
 QG9  plan-5  C31  0.020
 QG9  plan-5  C32  0.020
 QG9  plan-5  C33  0.020
 QG9  plan-5  C34  0.020
 QG9  plan-5  C35  0.020
 QG9  plan-5  H30  0.020
 QG9  plan-5  H34  0.020
 QG9  plan-5  H31  0.020
 QG9  plan-5  H33  0.020
 QG9  plan-6  N36  0.020
 QG9  plan-6  N37  0.020
 QG9  plan-6  C38  0.020
 QG9  plan-6  C39  0.020
 QG9  plan-6  O49  0.020
 QG9  plan-6  H37  0.020
 QG9  plan-7  C1   0.020
 QG9  plan-7  O2   0.020
 QG9  plan-7  C5   0.020
 QG9  plan-7  N6   0.020
 QG9  plan-7  C7   0.020
 QG9  plan-7  C3   0.020

