# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 06:21:46 2022
#   Inital geometry file: a 208 line input string
#   Ligand name: methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)Cc5ccccc5
#
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
 OQ7  OQ7  'methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate'  ligand  90  45  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OQ7
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
 OQ7  C10   C  CH2   0  -0.469  70.6731  52.2989  15.0586
 OQ7  C13   C  C     0  -0.420  69.2016  52.6551  15.2572
 OQ7  C17   C  CR15  0   0.009  68.8002  54.1376  15.2302
 OQ7  C20   C  CR16  0  -0.273  69.1540  59.4601  21.3897
 OQ7  C21   C  CR16  0  -0.246  69.7947  60.5871  20.8937
 OQ7  C22   C  CR16  0  -0.314  69.9909  60.7346  19.5264
 OQ7  C01   C  C     0   0.757  73.3894  61.2438  20.9200
 OQ7  C03   C  CR16  0  -0.236  74.5721  53.3910  16.4842
 OQ7  C04   C  CR16  0  -0.272  74.4894  52.3818  15.5321
 OQ7  C05   C  CH2   0  -0.435  76.6027  59.9535  19.2071
 OQ7  C06   C  CH2   0  -0.443  77.5966  59.9043  18.0327
 OQ7  C07   C  CH2   0  -0.440  77.1347  58.7229  17.1816
 OQ7  C08   C  CH2   0  -0.469  75.6167  58.8099  17.2776
 OQ7  C09   C  CH3   0  -0.419  72.8472  62.3164  22.9414
 OQ7  C11   C  CH2   0  -0.183  70.7809  52.1300  13.5498
 OQ7  C14   C  C     0   0.331  68.5272  52.0634  13.9951
 OQ7  C16   C  CH2   0  -0.198  67.5552  54.0944  14.3646
 OQ7  C18   C  CR16  0  -0.303  68.9080  58.6343  19.1431
 OQ7  C19   C  CR16  0  -0.239  68.7103  58.4820  20.5079
 OQ7  C23   C  CR6   0   0.145  69.5504  59.7615  18.6335
 OQ7  C25   C  CH1   0  -0.219  75.3653  59.1403  18.7543
 OQ7  C27   C  CH1   0  -0.226  74.0500  59.8780  18.9898
 OQ7  C29   C  C     0   0.584  72.8860  59.0814  18.3986
 OQ7  C30   C  CR16  0  -0.327  74.0287  54.0374  13.8479
 OQ7  C31   C  CR16  0  -0.233  74.2187  52.7097  14.2117
 OQ7  C32   C  CR16  0  -0.306  74.3881  54.7154  16.1142
 OQ7  C33   C  CR6   0   0.150  74.1158  55.0581  14.7901
 OQ7  C35   C  CH2   0  -0.521  73.9132  56.4934  14.3928
 OQ7  C40   C  CH1   0  -0.120  72.6139  57.0835  14.9575
 OQ7  C41   C  CH1   0   0.071  72.4845  58.5711  14.6243
 OQ7  C42   C  CH2   0  -0.503  69.8020  59.8887  17.1598
 OQ7  C43   C  CH2   0  -0.476  71.2299  59.2232  15.2010
 OQ7  C44   C  CH1   0  -0.111  71.0734  59.1479  16.7178
 OQ7  N26   N  NH1   0  -0.650  73.8274  60.0804  20.4010
 OQ7  N39   N  NH1   0  -0.652  71.4679  56.3371  14.4902
 OQ7  N45   N  NH1   0  -0.628  72.2366  59.6864  17.3930
 OQ7  O02   O  O2    0  -0.480  73.2281  61.1374  22.2425
 OQ7  O12   O  O     0  -0.492  69.5246  51.5834  13.1600
 OQ7  O15   O  O     0  -0.496  67.8254  53.1197  13.3802
 OQ7  O24   O  O     0  -0.513  73.1813  62.2616  20.2921
 OQ7  O28   O  O     0  -0.490  72.6153  57.9677  18.8248
 OQ7  O34   O  O     0  -0.514  70.7596  55.5201  16.4973
 OQ7  O36   O  OH1   0  -0.673  72.4912  58.6829  13.2153
 OQ7  O37   O  O2    0  -0.492  69.7537  54.9559  14.5582
 OQ7  H102  H  HCH2  0   0.256  70.8847  51.3499  15.5543
 OQ7  H101  H  HCH2  0   0.257  71.3768  53.0260  15.4587
 OQ7  H131  H  H     0   0.288  68.7987  52.2065  16.1656
 OQ7  H171  H  HCR5  0   0.267  68.5967  54.5327  16.2248
 OQ7  H201  H  HCR6  0   0.250  68.9978  59.3459  22.4547
 OQ7  H211  H  HCR6  0   0.257  70.1323  61.3605  21.5718
 OQ7  H221  H  HCR6  0   0.242  70.4892  61.6204  19.1511
 OQ7  H031  H  HCR6  0   0.251  74.7842  53.1460  17.5173
 OQ7  H041  H  HCR6  0   0.251  74.6364  51.3484  15.8189
 OQ7  H051  H  HCH2  0   0.232  77.0370  59.5162  20.1066
 OQ7  H052  H  HCH2  0   0.232  76.3389  60.9823  19.4612
 OQ7  H062  H  HCH2  0   0.231  78.6320  59.8145  18.3638
 OQ7  H061  H  HCH2  0   0.221  77.5295  60.8224  17.4439
 OQ7  H071  H  HCH2  0   0.218  77.4795  57.7816  17.6187
 OQ7  H072  H  HCH2  0   0.231  77.5031  58.7613  16.1554
 OQ7  H081  H  HCH2  0   0.225  75.2504  59.6191  16.6361
 OQ7  H082  H  HCH2  0   0.253  75.1108  57.8947  16.9664
 OQ7  H091  H  HCH3  0   0.246  72.7732  62.0312  23.9872
 OQ7  H092  H  HCH3  0   0.235  73.5928  63.1052  22.8389
 OQ7  H093  H  HCH3  0   0.235  71.8810  62.6948  22.6069
 OQ7  H111  H  HCH2  0   0.232  71.5616  51.4310  13.2497
 OQ7  H112  H  HCH2  0   0.213  70.9736  53.0843  13.0489
 OQ7  H141  H  H     0   0.217  67.8378  51.2378  14.2067
 OQ7  H161  H  HCH2  0   0.252  67.3276  55.0452  13.8812
 OQ7  H162  H  HCH2  0   0.222  66.6946  53.8133  14.9850
 OQ7  H181  H  HCR6  0   0.243  68.5603  57.8656  18.4615
 OQ7  H191  H  HCR6  0   0.250  68.2065  57.6005  20.8840
 OQ7  H251  H  HCH1  0   0.242  75.3277  58.1999  19.3133
 OQ7  H271  H  HCH1  0   0.272  74.1185  60.8602  18.5178
 OQ7  H301  H  HCR6  0   0.245  73.8192  54.2840  12.8134
 OQ7  H311  H  HCR6  0   0.252  74.1526  51.9321  13.4611
 OQ7  H321  H  HCR6  0   0.251  74.4602  55.4929  16.8671
 OQ7  H351  H  HCH2  0   0.256  74.7475  57.1004  14.7562
 OQ7  H352  H  HCH2  0   0.258  73.9163  56.5770  13.3048
 OQ7  H401  H  HCH1  0   0.275  72.6460  56.9899  16.0436
 OQ7  H411  H  HCH1  0   0.219  73.3678  59.0657  15.0519
 OQ7  H422  H  HCH2  0   0.248  69.8886  60.9414  16.8759
 OQ7  H421  H  HCH2  0   0.253  68.9589  59.4775  16.5989
 OQ7  H431  H  HCH2  0   0.239  71.2268  60.2781  14.8993
 OQ7  H432  H  HCH2  0   0.243  70.3463  58.7701  14.7446
 OQ7  H441  H  HCH1  0   0.267  70.9808  58.1070  17.0266
 OQ7  H261  H  HNH1  0   0.399  73.9216  59.2823  21.0108
 OQ7  H391  H  HNH1  0   0.395  71.3040  56.3048  13.4952
 OQ7  H451  H  HNH1  0   0.398  72.5050  60.6305  17.1585
 OQ7  H361  H  HOH1  0   0.452  72.4541  59.6152  12.9790
 OQ7  C38   C  C     0   0.765  70.6767  55.5998  15.2877

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
 OQ7  O12  C11   single    1.424  0.020  1.424
 OQ7  O12  C14   single    1.387  0.020  1.387
 OQ7  C11  C10   single    1.522  0.020  1.522
 OQ7  O15  C14   single    1.409  0.020  1.409
 OQ7  O15  C16   single    1.411  0.020  1.411
 OQ7  C14  C13   single    1.548  0.020  1.548
 OQ7  C30  C31   aromatic  1.390  0.020  1.390
 OQ7  C30  C33   aromatic  1.392  0.020  1.392
 OQ7  C31  C04   aromatic  1.387  0.020  1.387
 OQ7  O36  C41   single    1.413  0.020  1.413
 OQ7  C10  C13   single    1.527  0.020  1.527
 OQ7  C13  C17   single    1.536  0.020  1.536
 OQ7  O37  C17   single    1.425  0.020  1.425
 OQ7  O37  C38   single    1.341  0.020  1.341
 OQ7  C16  C17   single    1.517  0.020  1.517
 OQ7  N39  C38   single    1.344  0.020  1.344
 OQ7  N39  C40   single    1.445  0.020  1.445
 OQ7  C35  C33   single    1.503  0.020  1.503
 OQ7  C35  C40   single    1.535  0.020  1.535
 OQ7  C33  C32   aromatic  1.395  0.020  1.395
 OQ7  C04  C03   aromatic  1.390  0.020  1.390
 OQ7  C38  O34   double    1.215  0.020  1.215
 OQ7  C41  C40   single    1.530  0.020  1.530
 OQ7  C41  C43   single    1.527  0.020  1.527
 OQ7  C43  C44   single    1.527  0.020  1.527
 OQ7  C32  C03   aromatic  1.387  0.020  1.387
 OQ7  C44  N45   single    1.449  0.020  1.449
 OQ7  C44  C42   single    1.536  0.020  1.536
 OQ7  N45  C29   single    1.341  0.020  1.341
 OQ7  C42  C23   single    1.500  0.020  1.500
 OQ7  C07  C08   single    1.524  0.020  1.524
 OQ7  C07  C06   single    1.528  0.020  1.528
 OQ7  C08  C25   single    1.534  0.020  1.534
 OQ7  C29  O28   double    1.223  0.020  1.223
 OQ7  C29  C27   single    1.529  0.020  1.529
 OQ7  C06  C05   single    1.539  0.020  1.539
 OQ7  C27  C25   single    1.526  0.020  1.526
 OQ7  C27  N26   single    1.443  0.020  1.443
 OQ7  C23  C22   aromatic  1.392  0.020  1.392
 OQ7  C23  C18   aromatic  1.394  0.020  1.394
 OQ7  C25  C05   single    1.548  0.020  1.548
 OQ7  O24  C01   double    1.214  0.020  1.214
 OQ7  C22  C21   aromatic  1.389  0.020  1.389
 OQ7  C18  C19   aromatic  1.387  0.020  1.387
 OQ7  N26  C01   single    1.347  0.020  1.347
 OQ7  C01  O02   single    1.337  0.020  1.337
 OQ7  C21  C20   aromatic  1.388  0.020  1.388
 OQ7  O02  C09   single    1.423  0.020  1.423
 OQ7  C19  C20   aromatic  1.390  0.020  1.390
 OQ7  C10  H102  single    0.970  0.020  1.090
 OQ7  C10  H101  single    0.970  0.020  1.090
 OQ7  C13  H131  single    0.970  0.020  1.090
 OQ7  C17  H171  single    0.970  0.020  1.090
 OQ7  C20  H201  single    0.930  0.020  1.080
 OQ7  C21  H211  single    0.930  0.020  1.080
 OQ7  C22  H221  single    0.930  0.020  1.080
 OQ7  C03  H031  single    0.930  0.020  1.080
 OQ7  C04  H041  single    0.930  0.020  1.080
 OQ7  C05  H051  single    0.970  0.020  1.090
 OQ7  C05  H052  single    0.970  0.020  1.090
 OQ7  C06  H062  single    0.970  0.020  1.090
 OQ7  C06  H061  single    0.970  0.020  1.090
 OQ7  C07  H071  single    0.970  0.020  1.090
 OQ7  C07  H072  single    0.970  0.020  1.090
 OQ7  C08  H081  single    0.970  0.020  1.090
 OQ7  C08  H082  single    0.970  0.020  1.090
 OQ7  C09  H091  single    0.970  0.020  1.090
 OQ7  C09  H092  single    0.970  0.020  1.090
 OQ7  C09  H093  single    0.970  0.020  1.090
 OQ7  C11  H111  single    0.970  0.020  1.090
 OQ7  C11  H112  single    0.970  0.020  1.090
 OQ7  C14  H141  single    0.970  0.020  1.090
 OQ7  C16  H161  single    0.970  0.020  1.090
 OQ7  C16  H162  single    0.970  0.020  1.090
 OQ7  C18  H181  single    0.930  0.020  1.080
 OQ7  C19  H191  single    0.930  0.020  1.080
 OQ7  C25  H251  single    0.970  0.020  1.090
 OQ7  C27  H271  single    0.970  0.020  1.090
 OQ7  C30  H301  single    0.930  0.020  1.080
 OQ7  C31  H311  single    0.930  0.020  1.080
 OQ7  C32  H321  single    0.930  0.020  1.080
 OQ7  C35  H351  single    0.970  0.020  1.090
 OQ7  C35  H352  single    0.970  0.020  1.090
 OQ7  C40  H401  single    0.970  0.020  1.090
 OQ7  C41  H411  single    0.970  0.020  1.090
 OQ7  C42  H422  single    0.970  0.020  1.090
 OQ7  C42  H421  single    0.970  0.020  1.090
 OQ7  C43  H431  single    0.970  0.020  1.090
 OQ7  C43  H432  single    0.970  0.020  1.090
 OQ7  C44  H441  single    0.970  0.020  1.090
 OQ7  N26  H261  single    0.860  0.020  1.020
 OQ7  N39  H391  single    0.860  0.020  1.020
 OQ7  N45  H451  single    0.860  0.020  1.020
 OQ7  O36  H361  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
 OQ7  H101  C10  H102  106.78  3.000
 OQ7  H101  C10  C11   113.13  3.000
 OQ7  H102  C10  C11   109.88  3.000
 OQ7  H101  C10  C13   114.80  3.000
 OQ7  H102  C10  C13   109.30  3.000
 OQ7  C11   C10  C13   102.89  3.000
 OQ7  H131  C13  C14   111.16  3.000
 OQ7  H131  C13  C17   108.37  3.000
 OQ7  C14   C13  C17   103.92  3.000
 OQ7  H131  C13  C10   111.62  3.000
 OQ7  C17   C13  C10   118.34  3.000
 OQ7  C14   C13  C10   102.98  3.000
 OQ7  H171  C17  O37   110.32  3.000
 OQ7  H171  C17  C16   112.21  3.000
 OQ7  O37   C17  C16   107.24  3.000
 OQ7  H171  C17  C13   112.50  3.000
 OQ7  C16   C17  C13   101.36  3.000
 OQ7  O37   C17  C13   112.81  3.000
 OQ7  H201  C20  C19   120.27  3.000
 OQ7  H201  C20  C21   120.26  3.000
 OQ7  C19   C20  C21   119.48  3.000
 OQ7  H211  C21  C22   119.77  3.000
 OQ7  H211  C21  C20   120.01  3.000
 OQ7  C22   C21  C20   120.21  3.000
 OQ7  H221  C22  C23   119.65  3.000
 OQ7  H221  C22  C21   119.52  3.000
 OQ7  C23   C22  C21   120.82  3.000
 OQ7  O24   C01  O02   123.91  3.000
 OQ7  O02   C01  N26   110.59  3.000
 OQ7  O24   C01  N26   125.50  3.000
 OQ7  H031  C03  C32   119.77  3.000
 OQ7  H031  C03  C04   120.07  3.000
 OQ7  C32   C03  C04   120.17  3.000
 OQ7  H041  C04  C31   120.29  3.000
 OQ7  H041  C04  C03   120.24  3.000
 OQ7  C31   C04  C03   119.47  3.000
 OQ7  H052  C05  H051  106.38  3.000
 OQ7  H052  C05  C25   111.70  3.000
 OQ7  H051  C05  C25   110.42  3.000
 OQ7  H052  C05  C06   111.32  3.000
 OQ7  H051  C05  C06   111.06  3.000
 OQ7  C25   C05  C06   106.03  3.000
 OQ7  H061  C06  H062  106.92  3.000
 OQ7  H061  C06  C07   109.32  3.000
 OQ7  H062  C06  C07   113.11  3.000
 OQ7  H061  C06  C05   110.15  3.000
 OQ7  H062  C06  C05   112.58  3.000
 OQ7  C07   C06  C05   104.75  3.000
 OQ7  H072  C07  H071  107.45  3.000
 OQ7  H072  C07  C08   113.19  3.000
 OQ7  H071  C07  C08   109.76  3.000
 OQ7  H072  C07  C06   113.25  3.000
 OQ7  H071  C07  C06   110.34  3.000
 OQ7  C08   C07  C06   102.83  3.000
 OQ7  H082  C08  H081  107.31  3.000
 OQ7  H082  C08  C25   112.29  3.000
 OQ7  H081  C08  C25   110.47  3.000
 OQ7  H082  C08  C07   113.33  3.000
 OQ7  H081  C08  C07   109.78  3.000
 OQ7  C25   C08  C07   103.67  3.000
 OQ7  H093  C09  H092  109.04  3.000
 OQ7  H093  C09  H091  109.03  3.000
 OQ7  H092  C09  H091  109.09  3.000
 OQ7  H093  C09  O02   111.98  3.000
 OQ7  H092  C09  O02   111.74  3.000
 OQ7  H091  C09  O02   105.87  3.000
 OQ7  H112  C11  H111  107.87  3.000
 OQ7  H112  C11  O12   111.38  3.000
 OQ7  H111  C11  O12   108.07  3.000
 OQ7  H112  C11  C10   111.67  3.000
 OQ7  H111  C11  C10   113.25  3.000
 OQ7  O12   C11  C10   104.56  3.000
 OQ7  H141  C14  O15   109.60  3.000
 OQ7  H141  C14  O12   107.94  3.000
 OQ7  O15   C14  O12   110.79  3.000
 OQ7  H141  C14  C13   113.85  3.000
 OQ7  O15   C14  C13   106.62  3.000
 OQ7  O12   C14  C13   108.05  3.000
 OQ7  H162  C16  H161  108.07  3.000
 OQ7  H162  C16  O15   111.56  3.000
 OQ7  H161  C16  O15   109.45  3.000
 OQ7  H162  C16  C17   109.16  3.000
 OQ7  H161  C16  C17   113.54  3.000
 OQ7  O15   C16  C17   105.10  3.000
 OQ7  H181  C18  C23   119.42  3.000
 OQ7  H181  C18  C19   119.64  3.000
 OQ7  C23   C18  C19   120.94  3.000
 OQ7  H191  C19  C18   119.83  3.000
 OQ7  H191  C19  C20   120.08  3.000
 OQ7  C18   C19  C20   120.09  3.000
 OQ7  C42   C23  C18   120.33  3.000
 OQ7  C18   C23  C22   118.46  3.000
 OQ7  C42   C23  C22   121.17  3.000
 OQ7  H251  C25  C27   107.86  3.000
 OQ7  H251  C25  C08   108.19  3.000
 OQ7  C27   C25  C08   113.20  3.000
 OQ7  H251  C25  C05   109.23  3.000
 OQ7  C27   C25  C05   112.94  3.000
 OQ7  C08   C25  C05   105.29  3.000
 OQ7  H271  C27  N26   107.83  3.000
 OQ7  H271  C27  C29   110.44  3.000
 OQ7  N26   C27  C29   109.50  3.000
 OQ7  H271  C27  C25   108.30  3.000
 OQ7  N26   C27  C25   110.59  3.000
 OQ7  C29   C27  C25   110.15  3.000
 OQ7  O28   C29  N45   124.40  3.000
 OQ7  O28   C29  C27   120.54  3.000
 OQ7  N45   C29  C27   115.05  3.000
 OQ7  H301  C30  C33   119.42  3.000
 OQ7  H301  C30  C31   119.58  3.000
 OQ7  C33   C30  C31   120.99  3.000
 OQ7  H311  C31  C30   119.76  3.000
 OQ7  H311  C31  C04   120.13  3.000
 OQ7  C30   C31  C04   120.11  3.000
 OQ7  H321  C32  C33   119.72  3.000
 OQ7  H321  C32  C03   119.36  3.000
 OQ7  C33   C32  C03   120.91  3.000
 OQ7  C35   C33  C32   120.79  3.000
 OQ7  C32   C33  C30   118.34  3.000
 OQ7  C35   C33  C30   120.87  3.000
 OQ7  H352  C35  H351  106.66  3.000
 OQ7  H352  C35  C40   109.86  3.000
 OQ7  H351  C35  C40   108.07  3.000
 OQ7  H352  C35  C33   109.65  3.000
 OQ7  H351  C35  C33   109.84  3.000
 OQ7  C40   C35  C33   112.58  3.000
 OQ7  H401  C40  N39   107.52  3.000
 OQ7  H401  C40  C41   107.63  3.000
 OQ7  N39   C40  C41   111.39  3.000
 OQ7  H401  C40  C35   107.97  3.000
 OQ7  C41   C40  C35   111.43  3.000
 OQ7  N39   C40  C35   110.72  3.000
 OQ7  H411  C41  O36   110.39  3.000
 OQ7  H411  C41  C43   108.73  3.000
 OQ7  O36   C41  C43   110.28  3.000
 OQ7  H411  C41  C40   106.56  3.000
 OQ7  C43   C41  C40   113.73  3.000
 OQ7  O36   C41  C40   107.08  3.000
 OQ7  H421  C42  H422  106.85  3.000
 OQ7  H421  C42  C44   108.02  3.000
 OQ7  H422  C42  C44   108.90  3.000
 OQ7  H421  C42  C23   110.05  3.000
 OQ7  H422  C42  C23   110.48  3.000
 OQ7  C44   C42  C23   112.36  3.000
 OQ7  H432  C43  H431  106.35  3.000
 OQ7  H432  C43  C44   108.16  3.000
 OQ7  H431  C43  C44   108.68  3.000
 OQ7  H432  C43  C41   109.24  3.000
 OQ7  H431  C43  C41   108.00  3.000
 OQ7  C44   C43  C41   116.00  3.000
 OQ7  H441  C44  N45   106.93  3.000
 OQ7  H441  C44  C43   109.71  3.000
 OQ7  N45   C44  C43   111.25  3.000
 OQ7  H441  C44  C42   107.98  3.000
 OQ7  N45   C44  C42   110.56  3.000
 OQ7  C43   C44  C42   110.30  3.000
 OQ7  H261  N26  C27   117.76  3.000
 OQ7  H261  N26  C01   118.74  3.000
 OQ7  C27   N26  C01   123.23  3.000
 OQ7  H391  N39  C40   117.66  3.000
 OQ7  H391  N39  C38   118.17  3.000
 OQ7  C40   N39  C38   123.94  3.000
 OQ7  H451  N45  C44   116.93  3.000
 OQ7  H451  N45  C29   117.87  3.000
 OQ7  C44   N45  C29   124.79  3.000
 OQ7  C09   O02  C01   116.90  3.000
 OQ7  C14   O12  C11   109.68  3.000
 OQ7  C16   O15  C14   107.98  3.000
 OQ7  H361  O36  C41   108.73  3.000
 OQ7  C38   O37  C17   118.67  3.000
 OQ7  O37   C38  O34   123.85  3.000
 OQ7  O34   C38  N39   125.92  3.000
 OQ7  O37   C38  N39   110.23  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
 OQ7  CONST_01  C23   C22  C21  C20     0.00   0.0  0
 OQ7  CONST_02  C23   C18  C19  C20     0.00   0.0  0
 OQ7  CONST_03  C18   C23  C22  C21     0.00   0.0  0
 OQ7  CONST_04  C18   C19  C20  C21     0.00   0.0  0
 OQ7  CONST_05  C19   C18  C23  C22     0.00   0.0  0
 OQ7  CONST_06  C19   C20  C21  C22     0.00   0.0  0
 OQ7  CONST_07  C30   C31  C04  C03     0.00   0.0  0
 OQ7  CONST_08  C30   C33  C32  C03     0.00   0.0  0
 OQ7  CONST_09  C33   C30  C31  C04     0.00   0.0  0
 OQ7  CONST_10  C33   C32  C03  C04     0.00   0.0  0
 OQ7  CONST_11  C32   C33  C30  C31     0.00   0.0  0
 OQ7  CONST_12  C32   C03  C04  C31     0.00   0.0  0
 OQ7  CONST_13  C42   C23  C22  C21   180.00   0.0  0
 OQ7  CONST_14  C35   C33  C32  C03   180.00   0.0  0
 OQ7  CONST_15  C42   C23  C18  C19   180.00   0.0  0
 OQ7  CONST_16  C35   C33  C30  C31   180.00   0.0  0
 OQ7  CONST_17  H221  C22  C21  C20   180.00   0.0  0
 OQ7  CONST_18  H181  C18  C19  C20   180.00   0.0  0
 OQ7  CONST_19  H191  C19  C20  C21   180.00   0.0  0
 OQ7  CONST_20  H201  C20  C21  C22   180.00   0.0  0
 OQ7  CONST_21  H311  C31  C04  C03   180.00   0.0  0
 OQ7  CONST_22  H301  C30  C31  C04   180.00   0.0  0
 OQ7  CONST_23  H321  C32  C03  C04   180.00   0.0  0
 OQ7  CONST_24  H211  C21  C20  C19   180.00   0.0  0
 OQ7  CONST_25  H041  C04  C31  C30   180.00   0.0  0
 OQ7  CONST_26  H031  C03  C04  C31   180.00   0.0  0
 OQ7  CONST_27  C44   N45  C29  C27   180.00   0.0  0
 OQ7  CONST_28  O28   C29  N45  C44     0.00   0.0  0
 OQ7  CONST_29  H451  N45  C29  C27     0.00   0.0  0
 OQ7  Var_01    O12   C11  C10  C13   -34.14  30.0  1
 OQ7  Var_02    C08   C07  C06  C05    37.33  30.0  1
 OQ7  Var_03    C25   C08  C07  C06   -41.83  30.0  1
 OQ7  Var_04    C25   C05  C06  C07   -18.57  30.0  1
 OQ7  Var_05    H161  C16  O15  C14   160.97  30.0  1
 OQ7  Var_06    C44   C42  C23  C22    94.55  30.0  2
 OQ7  Var_07    C40   C35  C33  C30   110.77  30.0  2
 OQ7  Var_08    N39   C38  O37  C17  -178.84  30.0  3
 OQ7  Var_09    O24   C01  O02  C09    -2.91  30.0  2
 OQ7  Var_10    O37   C38  N39  C40  -175.91  30.0  2
 OQ7  Var_11    H091  C09  O02  C01  -179.72  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
 OQ7  chir_01  C13  C14  C10  C17  negativ
 OQ7  chir_02  C17  O37  C13  C16  positiv
 OQ7  chir_03  C14  O15  O12  C13  negativ
 OQ7  chir_04  C25  C08  C27  C05  positiv
 OQ7  chir_05  C27  N26  C25  C29  negativ
 OQ7  chir_06  C40  N39  C35  C41  negativ
 OQ7  chir_07  C41  O36  C40  C43  positiv
 OQ7  chir_08  C44  N45  C42  C43  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
 OQ7  plan-1  C20   0.020
 OQ7  plan-1  C21   0.020
 OQ7  plan-1  C22   0.020
 OQ7  plan-1  C18   0.020
 OQ7  plan-1  C19   0.020
 OQ7  plan-1  C23   0.020
 OQ7  plan-1  C42   0.020
 OQ7  plan-1  H201  0.020
 OQ7  plan-1  H211  0.020
 OQ7  plan-1  H221  0.020
 OQ7  plan-1  H181  0.020
 OQ7  plan-1  H191  0.020
 OQ7  plan-2  C03   0.020
 OQ7  plan-2  C04   0.020
 OQ7  plan-2  C30   0.020
 OQ7  plan-2  C31   0.020
 OQ7  plan-2  C32   0.020
 OQ7  plan-2  C33   0.020
 OQ7  plan-2  C35   0.020
 OQ7  plan-2  H031  0.020
 OQ7  plan-2  H041  0.020
 OQ7  plan-2  H301  0.020
 OQ7  plan-2  H311  0.020
 OQ7  plan-2  H321  0.020
 OQ7  plan-3  C27   0.020
 OQ7  plan-3  C29   0.020
 OQ7  plan-3  C44   0.020
 OQ7  plan-3  N45   0.020
 OQ7  plan-3  O28   0.020
 OQ7  plan-3  H451  0.020
 OQ7  plan-4  N39   0.020
 OQ7  plan-4  O34   0.020
 OQ7  plan-4  O37   0.020
 OQ7  plan-4  C38   0.020
 OQ7  plan-5  C01   0.020
 OQ7  plan-5  N26   0.020
 OQ7  plan-5  O02   0.020
 OQ7  plan-5  O24   0.020

