# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 14:39:33 2022
#   Inital geometry file: a 234 line input string
#   Ligand name: (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5
#
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
 O8V  O8V  '(2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate'  ligand  95  52  .  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_O8V
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
 O8V  C10   C  CH1   0   0.005  254.9387  260.8963  250.7070
 O8V  C13   C  CH2   0  -0.675  258.7760  259.9888  250.4112
 O8V  C17   C  CR15  0  -0.006  260.1998  259.0578  247.2991
 O8V  C21   C  C1    0  -0.410  252.6210  257.0257  243.7497
 O8V  C22   C  C1    0  -0.143  253.4213  255.9809  243.5566
 O8V  C24   C  CH3   0  -0.694  253.5888  256.4027  241.0618
 O8V  C26   C  CH1   0  -0.303  256.4104  255.1410  241.2270
 O8V  C28   C  CH2   0  -0.175  255.9386  253.7698  240.7516
 O8V  C02   C  C     0   0.559  252.0916  257.3608  245.0962
 O8V  C04   C  CH2   0  -0.355  250.7658  259.0222  246.3357
 O8V  C05   C  C1    0  -0.230  251.7461  259.9586  246.9758
 O8V  C06   C  C1    0  -0.260  252.2471  259.7907  248.2020
 O8V  C07   C  C     0   0.129  253.2408  260.6567  248.8382
 O8V  C08   C  CH3   0  -0.771  253.6336  261.9090  248.1118
 O8V  C09   C  C1    0  -0.304  253.7803  260.2622  250.0004
 O8V  C11   C  CH2   0  -0.613  256.2068  260.1961  250.2152
 O8V  C12   C  C     0   0.424  257.5016  260.7658  250.7180
 O8V  C14   C  CR5   0   0.521  258.9978  259.6375  248.9817
 O8V  C16   C  CR5   0   0.021  258.9000  259.1098  246.9314
 O8V  C23   C  CH1   0  -0.318  254.0550  255.5835  242.2576
 O8V  C25   C  CH1   0   0.046  255.5853  255.5827  242.4421
 O8V  C27   C  CH3   0  -0.676  257.8981  255.1267  241.5759
 O8V  C30   C  C     0   0.732  257.5713  252.4203  239.6457
 O8V  C32   C  CR6   0   0.520  259.1553  251.4190  238.0206
 O8V  C33   C  CR16  0  -0.472  259.8768  251.7163  236.8868
 O8V  C34   C  CR66  0   0.238  260.8670  250.8198  236.4510
 O8V  C35   C  CR66  0  -0.010  261.0887  249.6511  237.2169
 O8V  C36   C  CR16  0  -0.299  262.0793  248.7230  236.8245
 O8V  C37   C  CR16  0  -0.261  262.8258  248.9557  235.7035
 O8V  C38   C  CR16  0  -0.241  262.6073  250.1231  234.9360
 O8V  C39   C  CR16  0  -0.312  261.6544  251.0355  235.2945
 O8V  C40   C  CR16  0  -0.092  260.2815  249.4698  238.3583
 O8V  C44   C  C     0   0.610  256.2651  257.3044  243.9767
 O8V  C45   C  CH1   0  -0.178  256.5769  258.7863  243.9917
 O8V  C46   C  CH2   0  -0.486  255.2882  259.6176  243.8647
 O8V  C47   C  CH2   0  -0.475  255.5924  260.8472  244.7056
 O8V  C48   C  CH2   0  -0.270  256.3604  260.2691  245.8848
 O8V  C50   C  C     0   0.506  258.3630  258.7509  245.6032
 O8V  N03   N  NH1   0  -0.646  251.2890  258.4430  245.1150
 O8V  N15   N  N     0  -0.442  258.1525  259.4795  248.0286
 O8V  N31   N  NH1   0  -0.752  258.1473  252.2956  238.4147
 O8V  N41   N  N     0  -0.419  259.3516  250.3024  238.7427
 O8V  N49   N  NT    0  -0.490  257.1438  259.2030  245.2592
 O8V  O01   O  O     0  -0.487  252.3578  256.7141  246.1015
 O8V  O18   O  O     0  -0.393  260.2658  259.4028  248.5998
 O8V  O19   O  O     0  -0.385  257.5588  261.7734  251.3828
 O8V  O20   O  OH1   0  -0.673  254.7398  260.7372  252.0948
 O8V  O29   O  O2    0  -0.489  256.6450  253.3842  239.5738
 O8V  O42   O  O     0  -0.465  257.8327  251.7850  240.6348
 O8V  O43   O  O2    0  -0.470  255.9974  256.9263  242.7336
 O8V  O51   O  O     0  -0.482  259.0309  258.0445  244.8570
 O8V  O52   O  O     0  -0.427  256.2232  256.5949  244.9447
 O8V  H101  H  HCH1  0   0.227  255.0081  261.9594  250.4494
 O8V  H132  H  HCH2  0   0.319  258.7304  259.0603  250.9954
 O8V  H131  H  HCH2  0   0.307  259.6313  260.5529  250.7851
 O8V  H171  H  HCR5  0   0.314  261.1198  258.8232  246.7905
 O8V  H211  H  H     0   0.268  252.3532  257.6823  242.9293
 O8V  H221  H  H     0   0.262  253.6675  255.3515  244.4068
 O8V  H242  H  HCH3  0   0.246  252.5040  256.3583  240.9672
 O8V  H243  H  HCH3  0   0.235  253.8727  257.4516  241.1502
 O8V  H241  H  HCH3  0   0.251  254.0063  256.0230  240.1298
 O8V  H261  H  HCH1  0   0.254  256.2457  255.8591  240.4165
 O8V  H281  H  HCH2  0   0.257  254.8887  253.7891  240.4603
 O8V  H282  H  HCH2  0   0.246  256.0583  253.0244  241.5402
 O8V  H042  H  HCH2  0   0.264  249.8525  259.5581  246.0705
 O8V  H041  H  HCH2  0   0.255  250.4821  258.2260  247.0239
 O8V  H051  H  H     0   0.250  252.0552  260.8009  246.3640
 O8V  H061  H  H     0   0.239  251.9292  258.9259  248.7790
 O8V  H081  H  HCH3  0   0.253  254.2977  262.5473  248.6890
 O8V  H083  H  HCH3  0   0.252  254.1434  261.6723  247.1767
 O8V  H082  H  HCH3  0   0.247  252.7529  262.4970  247.8484
 O8V  H092  H  H     0   0.247  253.4353  259.3287  250.4398
 O8V  H112  H  HCH2  0   0.315  256.2448  260.2329  249.1235
 O8V  H111  H  HCH2  0   0.278  256.1754  259.1271  250.4550
 O8V  H231  H  HCH1  0   0.272  253.7690  254.5362  242.1005
 O8V  H251  H  HCH1  0   0.263  255.8329  254.9302  243.2857
 O8V  H272  H  HCH3  0   0.246  258.2334  256.0979  241.9368
 O8V  H271  H  HCH3  0   0.227  258.1125  254.3869  242.3495
 O8V  H273  H  HCH3  0   0.243  258.5088  254.8930  240.7045
 O8V  H331  H  HCR6  0   0.275  259.6917  252.6289  236.3330
 O8V  H361  H  HCR6  0   0.261  262.2354  247.8326  237.4216
 O8V  H371  H  HCR6  0   0.262  263.5861  248.2500  235.3967
 O8V  H381  H  HCR6  0   0.264  263.2071  250.2928  234.0511
 O8V  H391  H  HCR6  0   0.259  261.4943  251.9272  234.7011
 O8V  H401  H  HCR6  0   0.269  260.4182  248.5795  238.9663
 O8V  H451  H  HCH1  0   0.293  257.2583  259.0155  243.1667
 O8V  H462  H  HCH2  0   0.269  255.0550  259.8404  242.8255
 O8V  H461  H  HCH2  0   0.260  254.4378  259.0808  244.2907
 O8V  H472  H  HCH2  0   0.248  256.2242  261.5459  244.1538
 O8V  H471  H  HCH2  0   0.262  254.6925  261.3784  245.0137
 O8V  H482  H  HCH2  0   0.263  256.9999  261.0034  246.3679
 O8V  H481  H  HCH2  0   0.245  255.6820  259.8612  246.6386
 O8V  H031  H  HNH1  0   0.403  251.1409  258.9514  244.2582
 O8V  H311  H  HNH1  0   0.420  257.8836  252.9902  237.7309
 O8V  H201  H  HOH1  0   0.448  255.4223  261.2369  252.5537

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
 O8V  C39  C38   aromatic  1.367  0.020  1.367
 O8V  C39  C34   aromatic  1.416  0.020  1.416
 O8V  C38  C37   aromatic  1.414  0.020  1.414
 O8V  C33  C34   aromatic  1.405  0.020  1.405
 O8V  C33  C32   aromatic  1.376  0.020  1.376
 O8V  C34  C35   aromatic  1.415  0.020  1.415
 O8V  C37  C36   aromatic  1.367  0.020  1.367
 O8V  C32  N31   single    1.393  0.020  1.393
 O8V  C32  N41   aromatic  1.344  0.020  1.344
 O8V  N31  C30   single    1.365  0.020  1.365
 O8V  C35  C36   aromatic  1.413  0.020  1.413
 O8V  C35  C40   aromatic  1.410  0.020  1.410
 O8V  O29  C30   single    1.339  0.020  1.339
 O8V  O29  C28   single    1.426  0.020  1.426
 O8V  N41  C40   aromatic  1.306  0.020  1.306
 O8V  C30  O42   double    1.204  0.020  1.204
 O8V  C28  C26   single    1.526  0.020  1.526
 O8V  C26  C27   single    1.528  0.020  1.528
 O8V  C26  C25   single    1.534  0.020  1.534
 O8V  C24  C23   single    1.523  0.020  1.523
 O8V  C23  C25   single    1.541  0.020  1.541
 O8V  C23  C22   single    1.499  0.020  1.499
 O8V  C25  O43   single    1.435  0.020  1.435
 O8V  O43  C44   single    1.327  0.020  1.327
 O8V  C22  C21   double    1.330  0.020  1.330
 O8V  C21  C02   single    1.485  0.020  1.485
 O8V  C44  C45   single    1.514  0.020  1.514
 O8V  C44  O52   double    1.201  0.020  1.201
 O8V  C45  C46   single    1.539  0.020  1.539
 O8V  C45  N49   single    1.450  0.020  1.450
 O8V  C46  C47   single    1.520  0.020  1.520
 O8V  C47  C48   single    1.521  0.020  1.521
 O8V  O51  C50   double    1.226  0.020  1.226
 O8V  C02  N03   single    1.347  0.020  1.347
 O8V  C02  O01   double    1.225  0.020  1.225
 O8V  N49  C50   single    1.345  0.020  1.345
 O8V  N49  C48   single    1.463  0.020  1.463
 O8V  N03  C04   single    1.449  0.020  1.449
 O8V  C50  C16   single    1.477  0.020  1.477
 O8V  C04  C05   single    1.499  0.020  1.499
 O8V  C16  C17   aromatic  1.352  0.020  1.352
 O8V  C16  N15   aromatic  1.378  0.020  1.378
 O8V  C17  O18   aromatic  1.347  0.020  1.347
 O8V  C05  C06   double    1.335  0.020  1.335
 O8V  N15  C14   aromatic  1.284  0.020  1.284
 O8V  C08  C07   single    1.500  0.020  1.500
 O8V  O18  C14   aromatic  1.345  0.020  1.345
 O8V  C06  C07   single    1.464  0.020  1.464
 O8V  C14  C13   single    1.489  0.020  1.489
 O8V  C07  C09   double    1.341  0.020  1.341
 O8V  C13  C12   single    1.524  0.020  1.524
 O8V  C09  C10   single    1.498  0.020  1.498
 O8V  C12  C11   single    1.501  0.020  1.501
 O8V  C12  O19   double    1.208  0.020  1.208
 O8V  C11  C10   single    1.530  0.020  1.530
 O8V  C10  O20   single    1.411  0.020  1.411
 O8V  C10  H101  single    0.970  0.020  1.090
 O8V  C13  H132  single    0.970  0.020  1.090
 O8V  C13  H131  single    0.970  0.020  1.090
 O8V  C17  H171  single    0.930  0.020  1.080
 O8V  C21  H211  single    0.930  0.020  1.080
 O8V  C22  H221  single    0.930  0.020  1.080
 O8V  C24  H242  single    0.970  0.020  1.090
 O8V  C24  H243  single    0.970  0.020  1.090
 O8V  C24  H241  single    0.970  0.020  1.090
 O8V  C26  H261  single    0.970  0.020  1.090
 O8V  C28  H281  single    0.970  0.020  1.090
 O8V  C28  H282  single    0.970  0.020  1.090
 O8V  C04  H042  single    0.970  0.020  1.090
 O8V  C04  H041  single    0.970  0.020  1.090
 O8V  C05  H051  single    0.930  0.020  1.080
 O8V  C06  H061  single    0.930  0.020  1.080
 O8V  C08  H081  single    0.970  0.020  1.090
 O8V  C08  H083  single    0.970  0.020  1.090
 O8V  C08  H082  single    0.970  0.020  1.090
 O8V  C09  H092  single    0.930  0.020  1.080
 O8V  C11  H112  single    0.970  0.020  1.090
 O8V  C11  H111  single    0.970  0.020  1.090
 O8V  C23  H231  single    0.970  0.020  1.090
 O8V  C25  H251  single    0.970  0.020  1.090
 O8V  C27  H272  single    0.970  0.020  1.090
 O8V  C27  H271  single    0.970  0.020  1.090
 O8V  C27  H273  single    0.970  0.020  1.090
 O8V  C33  H331  single    0.930  0.020  1.080
 O8V  C36  H361  single    0.930  0.020  1.080
 O8V  C37  H371  single    0.930  0.020  1.080
 O8V  C38  H381  single    0.930  0.020  1.080
 O8V  C39  H391  single    0.930  0.020  1.080
 O8V  C40  H401  single    0.930  0.020  1.080
 O8V  C45  H451  single    0.970  0.020  1.090
 O8V  C46  H462  single    0.970  0.020  1.090
 O8V  C46  H461  single    0.970  0.020  1.090
 O8V  C47  H472  single    0.970  0.020  1.090
 O8V  C47  H471  single    0.970  0.020  1.090
 O8V  C48  H482  single    0.970  0.020  1.090
 O8V  C48  H481  single    0.970  0.020  1.090
 O8V  N03  H031  single    0.860  0.020  1.020
 O8V  N31  H311  single    0.860  0.020  1.020
 O8V  O20  H201  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
 O8V  H101  C10  O20   110.46  3.000
 O8V  H101  C10  C11   108.41  3.000
 O8V  O20   C10  C11   112.42  3.000
 O8V  H101  C10  C09   110.41  3.000
 O8V  O20   C10  C09   107.90  3.000
 O8V  C11   C10  C09   107.20  3.000
 O8V  H131  C13  H132  106.72  3.000
 O8V  H131  C13  C14   109.54  3.000
 O8V  H132  C13  C14   108.51  3.000
 O8V  H131  C13  C12   108.85  3.000
 O8V  H132  C13  C12   106.82  3.000
 O8V  C14   C13  C12   115.99  3.000
 O8V  H171  C17  O18   118.02  3.000
 O8V  H171  C17  C16   134.52  3.000
 O8V  O18   C17  C16   107.45  3.000
 O8V  H211  C21  C02   117.47  3.000
 O8V  H211  C21  C22   120.96  3.000
 O8V  C02   C21  C22   121.56  3.000
 O8V  H221  C22  C23   115.40  3.000
 O8V  H221  C22  C21   118.55  3.000
 O8V  C23   C22  C21   126.04  3.000
 O8V  H241  C24  H243  107.75  3.000
 O8V  H241  C24  H242  107.04  3.000
 O8V  H243  C24  H242  107.78  3.000
 O8V  H241  C24  C23   111.53  3.000
 O8V  H243  C24  C23   111.97  3.000
 O8V  H242  C24  C23   110.55  3.000
 O8V  H261  C26  C27   108.75  3.000
 O8V  H261  C26  C25   108.45  3.000
 O8V  C27   C26  C25   110.22  3.000
 O8V  H261  C26  C28   108.18  3.000
 O8V  C25   C26  C28   109.84  3.000
 O8V  C27   C26  C28   111.33  3.000
 O8V  H282  C28  H281  108.10  3.000
 O8V  H282  C28  O29   110.95  3.000
 O8V  H281  C28  O29   105.14  3.000
 O8V  H282  C28  C26   110.77  3.000
 O8V  H281  C28  C26   111.42  3.000
 O8V  O29   C28  C26   110.31  3.000
 O8V  O01   C02  N03   122.83  3.000
 O8V  O01   C02  C21   123.21  3.000
 O8V  N03   C02  C21   113.96  3.000
 O8V  H041  C04  H042  107.11  3.000
 O8V  H041  C04  N03   109.50  3.000
 O8V  H042  C04  N03   107.08  3.000
 O8V  H041  C04  C05   110.91  3.000
 O8V  H042  C04  C05   110.13  3.000
 O8V  N03   C04  C05   111.92  3.000
 O8V  H051  C05  C06   120.54  3.000
 O8V  H051  C05  C04   115.47  3.000
 O8V  C06   C05  C04   123.98  3.000
 O8V  H061  C06  C07   116.01  3.000
 O8V  H061  C06  C05   118.54  3.000
 O8V  C07   C06  C05   125.42  3.000
 O8V  C09   C07  C08   124.06  3.000
 O8V  C09   C07  C06   118.42  3.000
 O8V  C08   C07  C06   117.47  3.000
 O8V  H082  C08  H083  106.69  3.000
 O8V  H082  C08  H081  107.75  3.000
 O8V  H083  C08  H081  107.28  3.000
 O8V  H082  C08  C07   110.81  3.000
 O8V  H083  C08  C07   110.87  3.000
 O8V  H081  C08  C07   113.14  3.000
 O8V  H092  C09  C07   118.36  3.000
 O8V  H092  C09  C10   114.71  3.000
 O8V  C07   C09  C10   126.56  3.000
 O8V  H111  C11  H112  104.62  3.000
 O8V  H111  C11  C12   108.76  3.000
 O8V  H112  C11  C12   106.96  3.000
 O8V  H111  C11  C10   110.63  3.000
 O8V  H112  C11  C10   109.54  3.000
 O8V  C12   C11  C10   115.69  3.000
 O8V  O19   C12  C11   122.78  3.000
 O8V  O19   C12  C13   119.75  3.000
 O8V  C11   C12  C13   117.41  3.000
 O8V  O18   C14  N15   112.86  3.000
 O8V  O18   C14  C13   117.02  3.000
 O8V  N15   C14  C13   130.08  3.000
 O8V  N15   C16  C50   125.73  3.000
 O8V  N15   C16  C17   108.38  3.000
 O8V  C50   C16  C17   125.80  3.000
 O8V  H231  C23  C25   105.99  3.000
 O8V  H231  C23  C24   108.75  3.000
 O8V  C25   C23  C24   113.47  3.000
 O8V  H231  C23  C22   105.48  3.000
 O8V  C25   C23  C22   108.43  3.000
 O8V  C24   C23  C22   114.11  3.000
 O8V  H251  C25  O43   109.66  3.000
 O8V  H251  C25  C23   108.48  3.000
 O8V  O43   C25  C23   107.99  3.000
 O8V  H251  C25  C26   108.49  3.000
 O8V  O43   C25  C26   106.02  3.000
 O8V  C23   C25  C26   116.07  3.000
 O8V  H273  C27  H271  108.14  3.000
 O8V  H273  C27  H272  106.48  3.000
 O8V  H271  C27  H272  108.00  3.000
 O8V  H273  C27  C26   111.42  3.000
 O8V  H271  C27  C26   111.06  3.000
 O8V  H272  C27  C26   111.53  3.000
 O8V  O42   C30  O29   125.03  3.000
 O8V  O42   C30  N31   126.94  3.000
 O8V  O29   C30  N31   108.02  3.000
 O8V  N41   C32  N31   118.46  3.000
 O8V  N41   C32  C33   123.06  3.000
 O8V  N31   C32  C33   118.45  3.000
 O8V  H331  C33  C34   119.95  3.000
 O8V  H331  C33  C32   120.90  3.000
 O8V  C34   C33  C32   119.15  3.000
 O8V  C39   C34  C35   118.75  3.000
 O8V  C35   C34  C33   118.01  3.000
 O8V  C39   C34  C33   123.24  3.000
 O8V  C40   C35  C36   122.81  3.000
 O8V  C40   C35  C34   117.06  3.000
 O8V  C36   C35  C34   120.13  3.000
 O8V  H361  C36  C37   120.88  3.000
 O8V  H361  C36  C35   119.19  3.000
 O8V  C37   C36  C35   119.93  3.000
 O8V  H371  C37  C38   119.56  3.000
 O8V  H371  C37  C36   120.36  3.000
 O8V  C38   C37  C36   120.09  3.000
 O8V  H381  C38  C39   119.73  3.000
 O8V  H381  C38  C37   119.18  3.000
 O8V  C39   C38  C37   121.09  3.000
 O8V  H391  C39  C38   120.59  3.000
 O8V  H391  C39  C34   119.40  3.000
 O8V  C38   C39  C34   120.01  3.000
 O8V  H401  C40  N41   116.56  3.000
 O8V  H401  C40  C35   119.10  3.000
 O8V  N41   C40  C35   124.33  3.000
 O8V  O52   C44  O43   125.45  3.000
 O8V  O52   C44  C45   125.26  3.000
 O8V  O43   C44  C45   109.25  3.000
 O8V  H451  C45  N49   110.82  3.000
 O8V  H451  C45  C46   110.25  3.000
 O8V  N49   C45  C46   104.15  3.000
 O8V  H451  C45  C44   109.00  3.000
 O8V  N49   C45  C44   111.74  3.000
 O8V  C46   C45  C44   110.82  3.000
 O8V  H461  C46  H462  107.84  3.000
 O8V  H461  C46  C47   109.73  3.000
 O8V  H462  C46  C47   113.93  3.000
 O8V  H461  C46  C45   110.75  3.000
 O8V  H462  C46  C45   111.65  3.000
 O8V  C47   C46  C45   102.92  3.000
 O8V  H471  C47  H472  107.99  3.000
 O8V  H471  C47  C48   112.52  3.000
 O8V  H472  C47  C48   110.05  3.000
 O8V  H471  C47  C46   112.67  3.000
 O8V  H472  C47  C46   110.73  3.000
 O8V  C48   C47  C46   102.85  3.000
 O8V  H481  C48  H482  108.10  3.000
 O8V  H481  C48  N49   110.81  3.000
 O8V  H482  C48  N49   111.54  3.000
 O8V  H481  C48  C47   111.29  3.000
 O8V  H482  C48  C47   112.63  3.000
 O8V  N49   C48  C47   102.45  3.000
 O8V  O51   C50  N49   122.14  3.000
 O8V  N49   C50  C16   118.55  3.000
 O8V  O51   C50  C16   119.31  3.000
 O8V  H031  N03  C04   117.50  3.000
 O8V  H031  N03  C02   118.76  3.000
 O8V  C04   N03  C02   123.22  3.000
 O8V  C16   N15  C14   105.48  3.000
 O8V  H311  N31  C32   115.49  3.000
 O8V  H311  N31  C30   115.96  3.000
 O8V  C32   N31  C30   128.18  3.000
 O8V  C40   N41  C32   118.39  3.000
 O8V  C50   N49  C48   128.37  3.000
 O8V  C48   N49  C45   111.95  3.000
 O8V  C50   N49  C45   118.79  3.000
 O8V  C14   O18  C17   105.82  3.000
 O8V  H201  O20  C10   108.09  3.000
 O8V  C30   O29  C28   119.54  3.000
 O8V  C44   O43  C25   121.00  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
 O8V  CONST_01  C14   N15  C16  C17     0.00   0.0  0
 O8V  CONST_02  N15   C14  O18  C17     0.00   0.0  0
 O8V  CONST_03  C16   C17  O18  C14     0.00   0.0  0
 O8V  CONST_04  O18   C14  N15  C16     0.00   0.0  0
 O8V  CONST_05  C39   C34  C33  C32   180.00   0.0  0
 O8V  CONST_06  C35   C34  C33  C32     0.00   0.0  0
 O8V  CONST_07  C35   C40  N41  C32     0.00   0.0  0
 O8V  CONST_08  C38   C39  C34  C33   180.00   0.0  0
 O8V  CONST_09  C36   C35  C34  C33   180.00   0.0  0
 O8V  CONST_10  C40   C35  C34  C33     0.00   0.0  0
 O8V  CONST_11  C40   N41  C32  C33     0.00   0.0  0
 O8V  CONST_12  C37   C38  C39  C34     0.00   0.0  0
 O8V  CONST_13  N41   C32  C33  C34     0.00   0.0  0
 O8V  CONST_14  C37   C36  C35  C34     0.00   0.0  0
 O8V  CONST_15  N41   C40  C35  C34     0.00   0.0  0
 O8V  CONST_16  C38   C39  C34  C35     0.00   0.0  0
 O8V  CONST_17  C38   C37  C36  C35     0.00   0.0  0
 O8V  CONST_18  C39   C38  C37  C36     0.00   0.0  0
 O8V  CONST_19  C39   C34  C35  C36     0.00   0.0  0
 O8V  CONST_20  N41   C40  C35  C36   180.00   0.0  0
 O8V  CONST_21  C40   C35  C36  C37   180.00   0.0  0
 O8V  CONST_22  C40   C35  C34  C39   180.00   0.0  0
 O8V  CONST_23  O18   C17  C16  N15     0.00   0.0  0
 O8V  CONST_24  C04   N03  C02  C21   180.00   0.0  0
 O8V  CONST_25  C45   N49  C50  C16   180.00   0.0  0
 O8V  CONST_27  N31   C32  C33  C34   180.00   0.0  0
 O8V  CONST_28  N31   C32  N41  C40   180.00   0.0  0
 O8V  CONST_29  O01   C02  N03  C04     0.00   0.0  0
 O8V  CONST_30  O51   C50  N49  C45     0.00   0.0  0
 O8V  CONST_31  O51   C50  N49  C48   180.00   0.0  0
 O8V  CONST_32  H171  C17  O18  C14   180.00   0.0  0
 O8V  CONST_33  H401  C40  N41  C32   180.00   0.0  0
 O8V  CONST_34  H391  C39  C34  C33     0.00   0.0  0
 O8V  CONST_35  H381  C38  C39  C34   180.00   0.0  0
 O8V  CONST_36  H361  C36  C35  C34   180.00   0.0  0
 O8V  CONST_37  H331  C33  C34  C35   180.00   0.0  0
 O8V  CONST_38  H371  C37  C36  C35   180.00   0.0  0
 O8V  CONST_39  H031  N03  C02  C21     0.00   0.0  0
 O8V  CONST_42  H311  N31  C32  C33     0.00   0.0  0
 O8V  CONST_43  O29   C30  N31  C32   180.00   0.0  0
 O8V  CONST_44  O42   C30  N31  C32     0.00   0.0  0
 O8V  Var_01    C06   C07  C09  C10   170.72   0.0  0
 O8V  Var_02    C23   C22  C21  C02  -177.39   0.0  0
 O8V  Var_03    C07   C06  C05  C04   177.64   0.0  0
 O8V  Var_04    C13   C12  C11  C10   171.81  30.0  1
 O8V  Var_05    N49   C50  C16  C17  -161.21  30.0  1
 O8V  Var_06    N03   C02  C21  C22  -179.55  30.0  1
 O8V  Var_07    C05   C04  N03  C02    83.61  30.0  1
 O8V  Var_08    C09   C07  C06  C05  -171.19  30.0  1
 O8V  Var_09    N03   C04  C05  C06  -119.54  30.0  1
 O8V  Var_10    C14   C13  C12  C11    52.62  30.0  1
 O8V  Var_11    N15   C14  C13  C12   -25.51  30.0  1
 O8V  Var_12    C45   C44  O43  C25  -176.06  30.0  1
 O8V  Var_13    C48   C47  C46  C45   -38.69  30.0  1
 O8V  Var_14    C47   C48  N49  C45   -20.82  30.0  3
 O8V  Var_15    N49   C48  C47  C46    36.38  30.0  1
 O8V  Var_16    H092  C09  C07  C06    -1.87   0.0  0
 O8V  Var_17    H051  C05  C06  C07    -1.12   0.0  0
 O8V  Var_18    H211  C21  C22  C23     0.88   0.0  0
 O8V  Var_19    H081  C08  C07  C06   174.24  30.0  3
 O8V  Var_20    N31   C30  O29  C28  -176.57  30.0  3
 O8V  Var_21    H281  C28  O29  C30  -132.28  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
 O8V  chir_01  C10  C09  C11  O20  positiv
 O8V  chir_02  C26  C28  C27  C25  positiv
 O8V  chir_03  C23  C24  C25  C22  negativ
 O8V  chir_04  C25  O43  C23  C26  negativ
 O8V  chir_05  C45  N49  C46  C44  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
 O8V  plan-1   C13   0.020
 O8V  plan-1   C17   0.020
 O8V  plan-1   C14   0.020
 O8V  plan-1   C16   0.020
 O8V  plan-1   C50   0.020
 O8V  plan-1   N15   0.020
 O8V  plan-1   O18   0.020
 O8V  plan-1   H171  0.020
 O8V  plan-2   C30   0.020
 O8V  plan-2   N31   0.020
 O8V  plan-2   O29   0.020
 O8V  plan-2   O42   0.020
 O8V  plan-3   C21   0.020
 O8V  plan-3   C22   0.020
 O8V  plan-3   C02   0.020
 O8V  plan-3   C23   0.020
 O8V  plan-3   H211  0.020
 O8V  plan-3   H221  0.020
 O8V  plan-4   C44   0.020
 O8V  plan-4   C45   0.020
 O8V  plan-4   O43   0.020
 O8V  plan-4   O52   0.020
 O8V  plan-5   C04   0.020
 O8V  plan-5   C05   0.020
 O8V  plan-5   C06   0.020
 O8V  plan-5   C07   0.020
 O8V  plan-5   H051  0.020
 O8V  plan-5   H061  0.020
 O8V  plan-6   C10   0.020
 O8V  plan-6   C06   0.020
 O8V  plan-6   C07   0.020
 O8V  plan-6   C08   0.020
 O8V  plan-6   C09   0.020
 O8V  plan-6   H092  0.020
 O8V  plan-7   C32   0.020
 O8V  plan-7   C33   0.020
 O8V  plan-7   C34   0.020
 O8V  plan-7   C35   0.020
 O8V  plan-7   C36   0.020
 O8V  plan-7   C37   0.020
 O8V  plan-7   C38   0.020
 O8V  plan-7   C39   0.020
 O8V  plan-7   C40   0.020
 O8V  plan-7   N31   0.020
 O8V  plan-7   N41   0.020
 O8V  plan-7   H331  0.020
 O8V  plan-7   H361  0.020
 O8V  plan-7   H371  0.020
 O8V  plan-7   H381  0.020
 O8V  plan-7   H391  0.020
 O8V  plan-7   H401  0.020
 O8V  plan-8   C16   0.020
 O8V  plan-8   C45   0.020
 O8V  plan-8   C48   0.020
 O8V  plan-8   C50   0.020
 O8V  plan-8   N49   0.020
 O8V  plan-8   O51   0.020
 O8V  plan-9   C30   0.020
 O8V  plan-9   C32   0.020
 O8V  plan-9   N31   0.020
 O8V  plan-9   H311  0.020
 O8V  plan-10  C21   0.020
 O8V  plan-10  C02   0.020
 O8V  plan-10  C04   0.020
 O8V  plan-10  N03   0.020
 O8V  plan-10  O01   0.020
 O8V  plan-10  H031  0.020
 O8V  plan-11  C13   0.020
 O8V  plan-11  C11   0.020
 O8V  plan-11  C12   0.020
 O8V  plan-11  O19   0.020

