# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 08:13:38 2022
#   Inital geometry file: a 263 line input string
#   Ligand name: 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(CCCN2CCOCC2)C(=O)c3c(NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O)c7c(NCCCN8CCOCC8)cc1c3c57
#
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
 V8A  V8A  2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone  ligand  118  58  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V8A
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
 V8A  C18   C  CH2   0  -0.306   3.4192  -16.6535  14.0455
 V8A  C15   C  CH2   0  -0.328   8.2605  -17.5634   5.4141
 V8A  C13   C  CR6   0   0.599   3.3848  -17.1445  11.6553
 V8A  C12   C  CR6   0   0.569   6.1626  -17.6517   6.6717
 V8A  C14   C  CR6   0   0.566   5.5173  -16.7989  12.8202
 V8A  C11   C  CR6   0   0.600   8.2964  -17.3335   7.8415
 V8A  O4    O  O     0  -0.466   2.1703  -17.2436  11.7695
 V8A  N3    N  NH1   0  -0.700   9.6702  -16.9440  10.3658
 V8A  C10   C  CR66  0  -0.257   7.6102  -17.2236   9.1204
 V8A  C9    C  CR6   0   0.387   8.3325  -17.0174  10.3172
 V8A  C8    C  CR16  0  -0.433   7.5800  -16.8816  11.5157
 V8A  C7    C  CR66  0  -0.152   6.2166  -16.9655  11.5306
 V8A  N2    N  NR6   0  -0.613   4.1402  -16.8534  12.7870
 V8A  C6    C  CR66  0  -0.152   5.4688  -17.5465   7.9716
 V8A  C5    C  C     0   0.304   6.2045  -17.3199   9.1540
 V8A  C4    C  C     0   0.303   5.4805  -17.1978  10.3495
 V8A  C3    C  CR66  0  -0.260   4.0754  -17.3040  10.3841
 V8A  C2    C  CR6   0   0.391   3.3572  -17.5578   9.1940
 V8A  C1    C  CR16  0  -0.432   4.1078  -17.6663   7.9914
 V8A  O2    O  O     0  -0.467   9.5132  -17.2544   7.7335
 V8A  O1    O  O     0  -0.427   6.1155  -16.6135  13.8601
 V8A  N1    N  NR6   0  -0.608   7.5362  -17.5223   6.6910
 V8A  O34   O  O2    0  -0.479  -4.2894  -20.8553  10.1481
 V8A  O85   O  O2    0  -0.479   8.8730  -24.0295   4.1016
 V8A  C25   C  CH2   0  -0.284   1.2354  -17.9365   7.9692
 V8A  C26   C  CH2   0  -0.500  -0.2274  -18.1255   8.3395
 V8A  C27   C  CH2   0  -0.250  -0.4689  -19.3816   9.1701
 V8A  C32   C  CH2   0  -0.309  -2.7641  -19.8450   8.5561
 V8A  C33   C  CH2   0  -0.183  -4.1799  -19.9226   9.0969
 V8A  C35   C  CH2   0  -0.186  -3.3924  -20.5397  11.1889
 V8A  C36   C  CH2   0  -0.302  -1.9605  -20.4824  10.6928
 V8A  C56   C  CH2   0  -0.458   3.1892  -17.9525  14.8060
 V8A  C57   C  CH2   0  -0.257   2.3560  -17.6938  16.0550
 V8A  C59   C  CH2   0  -0.302   0.9301  -18.6658  17.7217
 V8A  C60   C  CH2   0  -0.186   0.5227  -19.9666  18.3879
 V8A  C62   C  CH2   0  -0.183   2.6587  -20.8253  18.0975
 V8A  C63   C  CH2   0  -0.308   3.1106  -19.5444  17.4208
 V8A  C80   C  CH2   0  -0.454   8.8826  -18.9163   5.0899
 V8A  C81   C  CH2   0  -0.253   7.8669  -19.9958   4.7412
 V8A  C83   C  CH2   0  -0.300   7.5083  -22.0875   3.6328
 V8A  C84   C  CH2   0  -0.187   8.1825  -23.3322   3.0898
 V8A  C86   C  CH2   0  -0.183   9.8279  -23.1950   4.7165
 V8A  C87   C  CH2   0  -0.308   9.1944  -21.9428   5.2923
 V8A  N31   N  NT    0  -0.426  -1.8400  -19.5068   9.6241
 V8A  N58   N  NT    0  -0.426   1.9873  -18.9075  16.7567
 V8A  N6    N  NH1   0  -0.703   2.0240  -17.6895   9.1566
 V8A  N82   N  NT    0  -0.425   8.4873  -21.2143   4.2545
 V8A  O61   O  O2    0  -0.480   1.6164  -20.5944  19.0180
 V8A  C118  C  CH2   0  -0.287  10.4523  -16.7339  11.5645
 V8A  C120  C  CH2   0  -0.500  11.9360  -16.8713  11.2631
 V8A  C121  C  CH2   0  -0.250  12.3212  -18.2869  10.8470
 V8A  C140  C  CH2   0  -0.301  14.0747  -19.9049  10.6824
 V8A  C141  C  CH2   0  -0.188  15.5777  -20.1050  10.6526
 V8A  C143  C  CH2   0  -0.184  15.8711  -18.0307   9.6626
 V8A  C144  C  CH2   0  -0.309  14.3743  -17.7794   9.6757
 V8A  N139  N  NT    0  -0.424  13.7555  -18.4920  10.7795
 V8A  O142  O  O2    0  -0.479  16.1722  -19.4051   9.5830
 V8A  H1    H  HCH2  0   0.267   3.9901  -15.9525  14.6506
 V8A  H2    H  HCH2  0   0.265   2.4700  -16.1761  13.8134
 V8A  H3    H  HCH2  0   0.272   9.0387  -16.8051   5.4529
 V8A  H4    H  HCH2  0   0.268   7.5654  -17.2678   4.6325
 V8A  H5    H  HNH1  0   0.421  10.1458  -16.9811   9.4753
 V8A  H6    H  HCR6  0   0.295   8.0950  -16.6962  12.4474
 V8A  H7    H  HCR6  0   0.295   3.5911  -17.8394   7.0582
 V8A  H8    H  HCH2  0   0.239   1.5982  -18.8312   7.4525
 V8A  H9    H  HCH2  0   0.251   1.3287  -17.1028   7.2658
 V8A  H10   H  HCH2  0   0.237  -0.5855  -17.2491   8.8873
 V8A  H11   H  HCH2  0   0.254  -0.7948  -18.1643   7.4079
 V8A  H12   H  HCH2  0   0.195  -0.1446  -20.2667   8.5953
 V8A  H13   H  HCH2  0   0.230   0.1628  -19.3532  10.0621
 V8A  H15   H  HCH2  0   0.242  -2.7398  -19.0811   7.7765
 V8A  H16   H  HCH2  0   0.198  -4.4899  -18.9238   9.4364
 V8A  H17   H  HCH2  0   0.233  -4.8653  -20.2371   8.3082
 V8A  H18   H  HCH2  0   0.197  -3.6565  -19.5742  11.6437
 V8A  H19   H  HCH2  0   0.233  -3.4948  -21.3104  11.9547
 V8A  H20   H  HCH2  0   0.195  -1.6441  -21.4886  10.3669
 V8A  H21   H  HCH2  0   0.240  -1.3106  -20.1930  11.5225
 V8A  H22   H  HCH2  0   0.236   2.6625  -18.6691  14.1723
 V8A  H23   H  HCH2  0   0.240   4.1541  -18.3943  15.0622
 V8A  H24   H  HCH2  0   0.194   2.8848  -16.9857  16.7167
 V8A  H25   H  HCH2  0   0.232   1.4305  -17.1952  15.7517
 V8A  H26   H  HCH2  0   0.194   1.2350  -17.9372  18.4934
 V8A  H27   H  HCH2  0   0.239   0.0606  -18.2460  17.2095
 V8A  H28   H  HCH2  0   0.233  -0.2307  -19.7759  19.1540
 V8A  H29   H  HCH2  0   0.197   0.0778  -20.6337  17.6355
 V8A  H30   H  HCH2  0   0.197   2.3408  -21.5449  17.3293
 V8A  H31   H  HCH2  0   0.233   3.4892  -21.2690  18.6490
 V8A  H32   H  HCH2  0   0.243   3.8838  -19.7987  16.6936
 V8A  H33   H  HCH2  0   0.195   3.5737  -18.8729  18.1655
 V8A  H34   H  HCH2  0   0.243   9.5230  -19.2247   5.9172
 V8A  H35   H  HCH2  0   0.237   9.5393  -18.7689   4.2284
 V8A  H36   H  HCH2  0   0.228   7.2222  -19.6150   3.9449
 V8A  H37   H  HCH2  0   0.193   7.2090  -20.2014   5.6025
 V8A  H38   H  HCH2  0   0.239   7.0247  -21.5596   2.8068
 V8A  H39   H  HCH2  0   0.193   6.7118  -22.3812   4.3392
 V8A  H40   H  HCH2  0   0.233   7.4365  -24.0117   2.6743
 V8A  H41   H  HCH2  0   0.197   8.8698  -23.0497   2.2793
 V8A  H42   H  HCH2  0   0.233  10.3021  -23.7721   5.5121
 V8A  H43   H  HCH2  0   0.197  10.6085  -22.9087   3.9968
 V8A  H44   H  HCH2  0   0.242   9.9887  -21.3236   5.7134
 V8A  H45   H  HCH2  0   0.193   8.5222  -22.2179   6.1248
 V8A  H48   H  HNH1  0   0.422   1.5427  -17.5350  10.0314
 V8A  H50   H  HCH2  0   0.251  10.2546  -15.7423  11.9853
 V8A  H51   H  HCH2  0   0.239  10.1746  -17.4662  12.3294
 V8A  H52   H  HCH2  0   0.250  12.4870  -16.6082  12.1682
 V8A  H53   H  HCH2  0   0.243  12.2145  -16.1387  10.5008
 V8A  H54   H  HCH2  0   0.194  11.8380  -18.5540   9.8918
 V8A  H55   H  HCH2  0   0.231  11.9227  -18.9792  11.5949
 V8A  H56   H  HCH2  0   0.194  13.6270  -20.3657   9.7842
 V8A  H57   H  HCH2  0   0.239  13.6663  -20.4296  11.5501
 V8A  H58   H  HCH2  0   0.234  15.8120  -21.1627  10.5224
 V8A  H59   H  HCH2  0   0.198  16.0078  -19.7795  11.6109
 V8A  H60   H  HCH2  0   0.198  16.3182  -17.5916  10.5661
 V8A  H61   H  HCH2  0   0.234  16.3226  -17.5455   8.7958
 V8A  H62   H  HCH2  0   0.243  14.2123  -16.7050   9.7815
 V8A  H63   H  HCH2  0   0.194  13.9382  -18.0797   8.7063
 V8A  O3    O  O     0  -0.427   5.5562  -17.8337   5.6360
 V8A  H14   H  HCH2  0   0.195  -2.4941  -20.8038   8.0795

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
 V8A  C84   C83   single    1.516  0.020  1.516
 V8A  C84   O85   single    1.410  0.020  1.410
 V8A  C83   N82   single    1.452  0.020  1.452
 V8A  N82   C81   single    1.451  0.020  1.451
 V8A  N82   C87   single    1.452  0.020  1.452
 V8A  O85   C86   single    1.409  0.020  1.409
 V8A  C81   C80   single    1.523  0.020  1.523
 V8A  C80   C15   single    1.524  0.020  1.524
 V8A  C86   C87   single    1.517  0.020  1.517
 V8A  C15   N1    single    1.469  0.020  1.469
 V8A  O3    C12   double    1.214  0.020  1.214
 V8A  C12   N1    single    1.380  0.020  1.380
 V8A  C12   C6    single    1.477  0.020  1.477
 V8A  N1    C11   single    1.392  0.020  1.392
 V8A  C25   C26   single    1.521  0.020  1.521
 V8A  C25   N6    single    1.447  0.020  1.447
 V8A  C1    C6    aromatic  1.366  0.020  1.366
 V8A  C1    C2    aromatic  1.422  0.020  1.422
 V8A  C6    C5    aromatic  1.411  0.020  1.411
 V8A  O2    C11   double    1.224  0.020  1.224
 V8A  C11   C10   single    1.456  0.020  1.456
 V8A  C26   C27   single    1.525  0.020  1.525
 V8A  C32   C33   single    1.518  0.020  1.518
 V8A  C32   N31   single    1.452  0.020  1.452
 V8A  C33   O34   single    1.410  0.020  1.410
 V8A  C27   N31   single    1.450  0.020  1.450
 V8A  N6    C2    single    1.340  0.020  1.340
 V8A  O142  C143  single    1.409  0.020  1.409
 V8A  O142  C141  single    1.410  0.020  1.410
 V8A  C2    C3    aromatic  1.413  0.020  1.413
 V8A  C143  C144  single    1.518  0.020  1.518
 V8A  C5    C10   aromatic  1.409  0.020  1.409
 V8A  C5    C4    aromatic  1.403  0.020  1.403
 V8A  C10   C9    aromatic  1.413  0.020  1.413
 V8A  N31   C36   single    1.452  0.020  1.452
 V8A  C144  N139  single    1.452  0.020  1.452
 V8A  O34   C35   single    1.410  0.020  1.410
 V8A  C141  C140  single    1.516  0.020  1.516
 V8A  C3    C4    aromatic  1.409  0.020  1.409
 V8A  C3    C13   single    1.455  0.020  1.455
 V8A  C4    C7    aromatic  1.411  0.020  1.411
 V8A  C36   C35   single    1.516  0.020  1.516
 V8A  C9    N3    single    1.341  0.020  1.341
 V8A  C9    C8    aromatic  1.422  0.020  1.422
 V8A  N3    C118  single    1.447  0.020  1.447
 V8A  C140  N139  single    1.452  0.020  1.452
 V8A  N139  C121  single    1.450  0.020  1.450
 V8A  C121  C120  single    1.525  0.020  1.525
 V8A  O4    C13   double    1.224  0.020  1.224
 V8A  C13   N2    single    1.391  0.020  1.391
 V8A  C120  C118  single    1.520  0.020  1.520
 V8A  C7    C8    aromatic  1.366  0.020  1.366
 V8A  C7    C14   single    1.476  0.020  1.476
 V8A  N2    C14   single    1.379  0.020  1.379
 V8A  N2    C18   single    1.464  0.020  1.464
 V8A  C14   O1    double    1.214  0.020  1.214
 V8A  C18   C56   single    1.523  0.020  1.523
 V8A  C56   C57   single    1.524  0.020  1.524
 V8A  C57   N58   single    1.450  0.020  1.450
 V8A  N58   C59   single    1.452  0.020  1.452
 V8A  N58   C63   single    1.452  0.020  1.452
 V8A  C59   C60   single    1.517  0.020  1.517
 V8A  C63   C62   single    1.517  0.020  1.517
 V8A  C62   O61   single    1.410  0.020  1.410
 V8A  C60   O61   single    1.410  0.020  1.410
 V8A  C18   H1    single    0.970  0.020  1.090
 V8A  C18   H2    single    0.970  0.020  1.090
 V8A  C15   H3    single    0.970  0.020  1.090
 V8A  C15   H4    single    0.970  0.020  1.090
 V8A  N3    H5    single    0.860  0.020  1.020
 V8A  C8    H6    single    0.930  0.020  1.080
 V8A  C1    H7    single    0.930  0.020  1.080
 V8A  C25   H8    single    0.970  0.020  1.090
 V8A  C25   H9    single    0.970  0.020  1.090
 V8A  C26   H10   single    0.970  0.020  1.090
 V8A  C26   H11   single    0.970  0.020  1.090
 V8A  C27   H12   single    0.970  0.020  1.090
 V8A  C27   H13   single    0.970  0.020  1.090
 V8A  C32   H14   single    0.970  0.020  1.090
 V8A  C32   H15   single    0.970  0.020  1.090
 V8A  C33   H16   single    0.970  0.020  1.090
 V8A  C33   H17   single    0.970  0.020  1.090
 V8A  C35   H18   single    0.970  0.020  1.090
 V8A  C35   H19   single    0.970  0.020  1.090
 V8A  C36   H20   single    0.970  0.020  1.090
 V8A  C36   H21   single    0.970  0.020  1.090
 V8A  C56   H22   single    0.970  0.020  1.090
 V8A  C56   H23   single    0.970  0.020  1.090
 V8A  C57   H24   single    0.970  0.020  1.090
 V8A  C57   H25   single    0.970  0.020  1.090
 V8A  C59   H26   single    0.970  0.020  1.090
 V8A  C59   H27   single    0.970  0.020  1.090
 V8A  C60   H28   single    0.970  0.020  1.090
 V8A  C60   H29   single    0.970  0.020  1.090
 V8A  C62   H30   single    0.970  0.020  1.090
 V8A  C62   H31   single    0.970  0.020  1.090
 V8A  C63   H32   single    0.970  0.020  1.090
 V8A  C63   H33   single    0.970  0.020  1.090
 V8A  C80   H34   single    0.970  0.020  1.090
 V8A  C80   H35   single    0.970  0.020  1.090
 V8A  C81   H36   single    0.970  0.020  1.090
 V8A  C81   H37   single    0.970  0.020  1.090
 V8A  C83   H38   single    0.970  0.020  1.090
 V8A  C83   H39   single    0.970  0.020  1.090
 V8A  C84   H40   single    0.970  0.020  1.090
 V8A  C84   H41   single    0.970  0.020  1.090
 V8A  C86   H42   single    0.970  0.020  1.090
 V8A  C86   H43   single    0.970  0.020  1.090
 V8A  C87   H44   single    0.970  0.020  1.090
 V8A  C87   H45   single    0.970  0.020  1.090
 V8A  N6    H48   single    0.860  0.020  1.020
 V8A  C118  H50   single    0.970  0.020  1.090
 V8A  C118  H51   single    0.970  0.020  1.090
 V8A  C120  H52   single    0.970  0.020  1.090
 V8A  C120  H53   single    0.970  0.020  1.090
 V8A  C121  H54   single    0.970  0.020  1.090
 V8A  C121  H55   single    0.970  0.020  1.090
 V8A  C140  H56   single    0.970  0.020  1.090
 V8A  C140  H57   single    0.970  0.020  1.090
 V8A  C141  H58   single    0.970  0.020  1.090
 V8A  C141  H59   single    0.970  0.020  1.090
 V8A  C143  H60   single    0.970  0.020  1.090
 V8A  C143  H61   single    0.970  0.020  1.090
 V8A  C144  H62   single    0.970  0.020  1.090
 V8A  C144  H63   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
 V8A  H2    C18   H1    107.09  3.000
 V8A  H2    C18   C56   110.44  3.000
 V8A  H1    C18   C56   110.56  3.000
 V8A  H2    C18   N2    107.84  3.000
 V8A  H1    C18   N2    107.92  3.000
 V8A  C56   C18   N2    112.78  3.000
 V8A  H4    C15   H3    107.07  3.000
 V8A  H4    C15   C80   110.46  3.000
 V8A  H3    C15   C80   109.55  3.000
 V8A  H4    C15   N1    107.59  3.000
 V8A  H3    C15   N1    107.60  3.000
 V8A  C80   C15   N1    114.28  3.000
 V8A  C3    C13   N2    118.40  3.000
 V8A  N2    C13   O4    118.67  3.000
 V8A  C3    C13   O4    122.92  3.000
 V8A  N1    C12   O3    121.55  3.000
 V8A  N1    C12   C6    116.65  3.000
 V8A  O3    C12   C6    121.79  3.000
 V8A  O1    C14   N2    121.25  3.000
 V8A  O1    C14   C7    122.15  3.000
 V8A  N2    C14   C7    116.59  3.000
 V8A  N1    C11   O2    118.61  3.000
 V8A  O2    C11   C10   122.77  3.000
 V8A  N1    C11   C10   118.62  3.000
 V8A  H5    N3    C118  118.77  3.000
 V8A  H5    N3    C9    115.84  3.000
 V8A  C118  N3    C9    125.27  3.000
 V8A  C5    C10   C9    119.98  3.000
 V8A  C9    C10   C11   120.94  3.000
 V8A  C5    C10   C11   119.08  3.000
 V8A  C8    C9    C10   117.22  3.000
 V8A  C8    C9    N3    119.50  3.000
 V8A  C10   C9    N3    123.28  3.000
 V8A  H6    C8    C7    118.48  3.000
 V8A  H6    C8    C9    119.40  3.000
 V8A  C7    C8    C9    122.11  3.000
 V8A  C4    C7    C8    121.45  3.000
 V8A  C8    C7    C14   118.38  3.000
 V8A  C4    C7    C14   120.18  3.000
 V8A  C14   N2    C13   124.76  3.000
 V8A  C14   N2    C18   117.77  3.000
 V8A  C13   N2    C18   117.41  3.000
 V8A  C1    C6    C5    121.42  3.000
 V8A  C5    C6    C12   120.26  3.000
 V8A  C1    C6    C12   118.31  3.000
 V8A  C4    C5    C6    117.32  3.000
 V8A  C4    C5    C10   121.94  3.000
 V8A  C6    C5    C10   120.74  3.000
 V8A  C3    C4    C5    121.92  3.000
 V8A  C3    C4    C7    120.79  3.000
 V8A  C5    C4    C7    117.29  3.000
 V8A  C2    C3    C4    119.97  3.000
 V8A  C4    C3    C13   119.09  3.000
 V8A  C2    C3    C13   120.94  3.000
 V8A  N6    C2    C1    119.60  3.000
 V8A  N6    C2    C3    123.15  3.000
 V8A  C1    C2    C3    117.25  3.000
 V8A  H7    C1    C2    119.36  3.000
 V8A  H7    C1    C6    118.54  3.000
 V8A  C2    C1    C6    122.09  3.000
 V8A  C11   N1    C12   124.61  3.000
 V8A  C11   N1    C15   116.94  3.000
 V8A  C12   N1    C15   118.44  3.000
 V8A  C35   O34   C33   110.68  3.000
 V8A  C86   O85   C84   110.62  3.000
 V8A  H9    C25   H8    106.91  3.000
 V8A  H9    C25   N6    110.54  3.000
 V8A  H8    C25   N6    110.25  3.000
 V8A  H9    C25   C26   109.46  3.000
 V8A  H8    C25   C26   109.40  3.000
 V8A  N6    C25   C26   110.22  3.000
 V8A  H11   C26   H10   106.60  3.000
 V8A  H11   C26   C27   110.69  3.000
 V8A  H10   C26   C27   109.59  3.000
 V8A  H11   C26   C25   107.25  3.000
 V8A  H10   C26   C25   109.71  3.000
 V8A  C27   C26   C25   112.79  3.000
 V8A  H13   C27   H12   106.01  3.000
 V8A  H13   C27   N31   107.05  3.000
 V8A  H12   C27   N31   111.82  3.000
 V8A  H13   C27   C26   109.35  3.000
 V8A  H12   C27   C26   109.28  3.000
 V8A  N31   C27   C26   113.04  3.000
 V8A  H15   C32   H14   107.09  3.000
 V8A  H15   C32   N31   110.36  3.000
 V8A  H14   C32   N31   111.35  3.000
 V8A  H15   C32   C33   108.12  3.000
 V8A  H14   C32   C33   109.73  3.000
 V8A  N31   C32   C33   110.09  3.000
 V8A  H17   C33   H16   107.94  3.000
 V8A  H17   C33   C32   110.07  3.000
 V8A  H16   C33   C32   109.07  3.000
 V8A  H17   C33   O34   107.43  3.000
 V8A  H16   C33   O34   110.42  3.000
 V8A  C32   C33   O34   111.84  3.000
 V8A  H19   C35   H18   107.90  3.000
 V8A  H19   C35   C36   110.18  3.000
 V8A  H18   C35   C36   109.20  3.000
 V8A  H19   C35   O34   107.48  3.000
 V8A  H18   C35   O34   110.43  3.000
 V8A  C36   C35   O34   111.57  3.000
 V8A  H21   C36   H20   107.16  3.000
 V8A  H21   C36   N31   109.36  3.000
 V8A  H20   C36   N31   111.80  3.000
 V8A  H21   C36   C35   108.85  3.000
 V8A  H20   C36   C35   109.43  3.000
 V8A  N31   C36   C35   110.15  3.000
 V8A  H23   C56   H22   107.28  3.000
 V8A  H23   C56   C57   111.08  3.000
 V8A  H22   C56   C57   108.86  3.000
 V8A  H23   C56   C18   109.21  3.000
 V8A  H22   C56   C18   110.05  3.000
 V8A  C57   C56   C18   110.31  3.000
 V8A  H25   C57   H24   106.20  3.000
 V8A  H25   C57   N58   107.49  3.000
 V8A  H24   C57   N58   111.63  3.000
 V8A  H25   C57   C56   108.23  3.000
 V8A  H24   C57   C56   109.77  3.000
 V8A  N58   C57   C56   113.19  3.000
 V8A  H27   C59   H26   107.08  3.000
 V8A  H27   C59   N58   109.38  3.000
 V8A  H26   C59   N58   111.92  3.000
 V8A  H27   C59   C60   108.75  3.000
 V8A  H26   C59   C60   109.45  3.000
 V8A  N58   C59   C60   110.16  3.000
 V8A  H29   C60   H28   107.88  3.000
 V8A  H29   C60   O61   110.46  3.000
 V8A  H28   C60   O61   107.44  3.000
 V8A  H29   C60   C59   109.17  3.000
 V8A  H28   C60   C59   110.11  3.000
 V8A  O61   C60   C59   111.70  3.000
 V8A  H31   C62   H30   107.88  3.000
 V8A  H31   C62   O61   107.42  3.000
 V8A  H30   C62   O61   110.47  3.000
 V8A  H31   C62   C63   110.00  3.000
 V8A  H30   C62   C63   109.08  3.000
 V8A  O61   C62   C63   111.91  3.000
 V8A  H33   C63   H32   107.09  3.000
 V8A  H33   C63   N58   111.47  3.000
 V8A  H32   C63   N58   110.21  3.000
 V8A  H33   C63   C62   109.71  3.000
 V8A  H32   C63   C62   108.15  3.000
 V8A  N58   C63   C62   110.11  3.000
 V8A  H35   C80   H34   106.45  3.000
 V8A  H35   C80   C81   108.41  3.000
 V8A  H34   C80   C81   111.40  3.000
 V8A  H35   C80   C15   107.05  3.000
 V8A  H34   C80   C15   109.23  3.000
 V8A  C81   C80   C15   113.94  3.000
 V8A  H37   C81   H36   106.37  3.000
 V8A  H37   C81   N82   111.11  3.000
 V8A  H36   C81   N82   107.48  3.000
 V8A  H37   C81   C80   110.56  3.000
 V8A  H36   C81   C80   108.26  3.000
 V8A  N82   C81   C80   112.76  3.000
 V8A  H39   C83   H38   107.02  3.000
 V8A  H39   C83   N82   111.86  3.000
 V8A  H38   C83   N82   109.36  3.000
 V8A  H39   C83   C84   109.36  3.000
 V8A  H38   C83   C84   108.82  3.000
 V8A  N82   C83   C84   110.32  3.000
 V8A  H41   C84   H40   107.85  3.000
 V8A  H41   C84   C83   109.33  3.000
 V8A  H40   C84   C83   110.09  3.000
 V8A  H41   C84   O85   110.49  3.000
 V8A  H40   C84   O85   107.47  3.000
 V8A  C83   C84   O85   111.53  3.000
 V8A  H43   C86   H42   107.84  3.000
 V8A  H43   C86   C87   109.27  3.000
 V8A  H42   C86   C87   109.96  3.000
 V8A  H43   C86   O85   110.46  3.000
 V8A  H42   C86   O85   107.42  3.000
 V8A  C87   C86   O85   111.81  3.000
 V8A  H45   C87   H44   107.05  3.000
 V8A  H45   C87   N82   111.55  3.000
 V8A  H44   C87   N82   110.22  3.000
 V8A  H45   C87   C86   109.55  3.000
 V8A  H44   C87   C86   108.11  3.000
 V8A  N82   C87   C86   110.26  3.000
 V8A  C36   N31   C32   109.39  3.000
 V8A  C36   N31   C27   111.53  3.000
 V8A  C32   N31   C27   113.06  3.000
 V8A  C63   N58   C59   109.42  3.000
 V8A  C63   N58   C57   113.07  3.000
 V8A  C59   N58   C57   111.57  3.000
 V8A  H48   N6    C25   118.50  3.000
 V8A  H48   N6    C2    115.76  3.000
 V8A  C25   N6    C2    125.59  3.000
 V8A  C87   N82   C83   109.44  3.000
 V8A  C87   N82   C81   112.94  3.000
 V8A  C83   N82   C81   111.12  3.000
 V8A  C62   O61   C60   110.78  3.000
 V8A  H51   C118  H50   106.94  3.000
 V8A  H51   C118  C120  109.01  3.000
 V8A  H50   C118  C120  109.53  3.000
 V8A  H51   C118  N3    110.17  3.000
 V8A  H50   C118  N3    110.63  3.000
 V8A  C120  C118  N3    110.50  3.000
 V8A  H53   C120  H52   106.74  3.000
 V8A  H53   C120  C121  111.56  3.000
 V8A  H52   C120  C121  108.81  3.000
 V8A  H53   C120  C118  109.05  3.000
 V8A  H52   C120  C118  107.84  3.000
 V8A  C121  C120  C118  112.61  3.000
 V8A  H55   C121  H54   106.21  3.000
 V8A  H55   C121  N139  107.61  3.000
 V8A  H54   C121  N139  111.01  3.000
 V8A  H55   C121  C120  107.99  3.000
 V8A  H54   C121  C120  110.51  3.000
 V8A  N139  C121  C120  113.19  3.000
 V8A  H57   C140  H56   107.09  3.000
 V8A  H57   C140  N139  109.38  3.000
 V8A  H56   C140  N139  111.80  3.000
 V8A  H57   C140  C141  108.82  3.000
 V8A  H56   C140  C141  109.31  3.000
 V8A  N139  C140  C141  110.34  3.000
 V8A  H59   C141  H58   107.87  3.000
 V8A  H59   C141  O142  110.44  3.000
 V8A  H58   C141  O142  107.47  3.000
 V8A  H59   C141  C140  109.36  3.000
 V8A  H58   C141  C140  110.07  3.000
 V8A  O142  C141  C140  111.56  3.000
 V8A  H61   C143  H60   107.87  3.000
 V8A  H61   C143  O142  107.48  3.000
 V8A  H60   C143  O142  110.42  3.000
 V8A  H61   C143  C144  109.96  3.000
 V8A  H60   C143  C144  109.14  3.000
 V8A  O142  C143  C144  111.88  3.000
 V8A  H63   C144  H62   107.10  3.000
 V8A  H63   C144  N139  111.43  3.000
 V8A  H62   C144  N139  110.25  3.000
 V8A  H63   C144  C143  109.68  3.000
 V8A  H62   C144  C143  108.07  3.000
 V8A  N139  C144  C143  110.22  3.000
 V8A  C144  N139  C140  109.45  3.000
 V8A  C140  N139  C121  110.99  3.000
 V8A  C144  N139  C121  112.79  3.000
 V8A  C143  O142  C141  110.56  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
 V8A  CONST_01  C1    C6    C5    C10    180.00   0.0  0
 V8A  CONST_02  C3    C4    C5    C10    180.00   0.0  0
 V8A  CONST_03  C7    C4    C5    C10      0.00   0.0  0
 V8A  CONST_04  C7    C8    C9    C10      0.00   0.0  0
 V8A  CONST_05  C6    C5    C10   C9     180.00   0.0  0
 V8A  CONST_06  C4    C5    C10   C9       0.00   0.0  0
 V8A  CONST_07  C4    C7    C8    C9       0.00   0.0  0
 V8A  CONST_08  C5    C10   C9    C8       0.00   0.0  0
 V8A  CONST_09  C5    C4    C7    C8       0.00   0.0  0
 V8A  CONST_10  C3    C4    C7    C8     180.00   0.0  0
 V8A  CONST_11  C6    C5    C4    C7     180.00   0.0  0
 V8A  CONST_12  C2    C3    C4    C7     180.00   0.0  0
 V8A  CONST_13  C3    C2    C1    C6       0.00   0.0  0
 V8A  CONST_14  C3    C4    C5    C6       0.00   0.0  0
 V8A  CONST_15  C2    C1    C6    C5       0.00   0.0  0
 V8A  CONST_16  C2    C3    C4    C5       0.00   0.0  0
 V8A  CONST_17  C1    C6    C5    C4       0.00   0.0  0
 V8A  CONST_18  C1    C2    C3    C4       0.00   0.0  0
 V8A  CONST_19  C3    C13   N2    C14      0.00   0.0  0
 V8A  CONST_20  C6    C12   N1    C11      0.00   0.0  0
 V8A  CONST_21  N6    C2    C3    C13      0.00   0.0  0
 V8A  CONST_22  N3    C9    C10   C11      0.00   0.0  0
 V8A  CONST_23  C5    C10   C9    N3     180.00   0.0  0
 V8A  CONST_24  C7    C8    C9    N3     180.00   0.0  0
 V8A  CONST_25  N6    C2    C1    C6     180.00   0.0  0
 V8A  CONST_26  N6    C2    C3    C4     180.00   0.0  0
 V8A  CONST_27  C3    C13   N2    C18    180.00   0.0  0
 V8A  CONST_28  C6    C12   N1    C15    180.00   0.0  0
 V8A  CONST_29  O4    C13   N2    C14    180.00   0.0  0
 V8A  CONST_30  O3    C12   N1    C11    180.00   0.0  0
 V8A  CONST_31  H7    C1    C6    C12      0.00   0.0  0
 V8A  CONST_32  H6    C8    C7    C14      0.00   0.0  0
 V8A  CONST_33  C118  N3    C9    C10    180.00   0.0  0
 V8A  CONST_34  C118  N3    C9    C8       0.00   0.0  0
 V8A  CONST_35  C25   N6    C2    C3     180.00   0.0  0
 V8A  CONST_36  C25   N6    C2    C1       0.00   0.0  0
 V8A  CONST_37  O4    C13   N2    C18      0.00   0.0  0
 V8A  CONST_38  O3    C12   N1    C15      0.00   0.0  0
 V8A  CONST_39  H5    N3    C9    C10      0.00   0.0  0
 V8A  CONST_40  H48   N6    C2    C3       0.00   0.0  0
 V8A  Var_01    N31   C32   C33   O34    -57.16  30.0  1
 V8A  Var_02    N31   C36   C35   O34     57.67  30.0  1
 V8A  Var_03    N82   C83   C84   O85     57.58  30.0  1
 V8A  Var_04    N82   C87   C86   O85    -57.08  30.0  1
 V8A  Var_05    C35   C36   N31   C32    -56.92  30.0  1
 V8A  Var_06    C36   N31   C32   C33     56.57  30.0  1
 V8A  Var_07    C36   C35   O34   C33    -57.13  30.0  1
 V8A  Var_08    C62   C63   N58   C59     56.63  30.0  1
 V8A  Var_09    C63   N58   C59   C60    -56.88  30.0  1
 V8A  Var_10    C63   C62   O61   C60     56.67  30.0  1
 V8A  Var_11    C86   C87   N82   C83     56.16  30.0  1
 V8A  Var_12    C87   N82   C83   C84    -56.50  30.0  1
 V8A  Var_13    C87   C86   O85   C84     57.15  30.0  1
 V8A  Var_14    O61   C60   C59   N58     57.43  30.0  1
 V8A  Var_15    O61   C62   C63   N58    -57.07  30.0  1
 V8A  Var_16    C143  C144  N139  C140   -56.09  30.0  1
 V8A  Var_17    C144  C143  O142  C141   -57.16  30.0  1
 V8A  Var_18    C144  N139  C140  C141    56.47  30.0  1
 V8A  Var_19    O142  C143  C144  N139    57.07  30.0  1
 V8A  Var_20    O142  C141  C140  N139   -57.59  30.0  1
 V8A  Var_21    H16   C33   O34   C35    -64.67  30.0  1
 V8A  Var_22    H28   C60   O61   C62   -177.63  30.0  1
 V8A  Var_23    H40   C84   O85   C86   -178.05  30.0  1
 V8A  Var_24    H58   C141  O142  C143   178.02  30.0  1
 V8A  Var_25    C56   C18   N2    C13     87.73  30.0  3
 V8A  Var_26    C80   C15   N1    C12    -98.92  30.0  3
 V8A  Var_27    C32   N31   C27   C26     72.03  30.0  3
 V8A  Var_28    C59   N58   C57   C56   -165.27  30.0  3
 V8A  Var_29    C83   N82   C81   C80   -166.09  30.0  2
 V8A  Var_30    N58   C57   C56   C18    174.26  30.0  3
 V8A  Var_31    N82   C81   C80   C15    171.79  30.0  1
 V8A  Var_32    C120  C118  N3    C9     173.29  30.0  3
 V8A  Var_33    C57   C56   C18   N2    -176.20  30.0  3
 V8A  Var_34    C26   C25   N6    C2     175.88  30.0  2
 V8A  Var_35    C81   C80   C15   N1      70.59  30.0  2
 V8A  Var_36    N31   C27   C26   C25    174.97  30.0  3
 V8A  Var_37    N139  C121  C120  C118  -170.02  30.0  2
 V8A  Var_38    C121  C120  C118  N3     -65.47  30.0  1
 V8A  Var_39    N6    C25   C26   C27    -65.85  30.0  2

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
 V8A  plan-1  N3    0.020
 V8A  plan-1  C9    0.020
 V8A  plan-1  C118  0.020
 V8A  plan-1  H5    0.020
 V8A  plan-2  C2    0.020
 V8A  plan-2  C25   0.020
 V8A  plan-2  N6    0.020
 V8A  plan-2  H48   0.020
 V8A  plan-3  C18   0.020
 V8A  plan-3  C15   0.020
 V8A  plan-3  C13   0.020
 V8A  plan-3  C12   0.020
 V8A  plan-3  C14   0.020
 V8A  plan-3  C11   0.020
 V8A  plan-3  O4    0.020
 V8A  plan-3  N3    0.020
 V8A  plan-3  C10   0.020
 V8A  plan-3  C9    0.020
 V8A  plan-3  C8    0.020
 V8A  plan-3  C7    0.020
 V8A  plan-3  N2    0.020
 V8A  plan-3  C6    0.020
 V8A  plan-3  C5    0.020
 V8A  plan-3  C4    0.020
 V8A  plan-3  C3    0.020
 V8A  plan-3  C2    0.020
 V8A  plan-3  C1    0.020
 V8A  plan-3  O2    0.020
 V8A  plan-3  O1    0.020
 V8A  plan-3  N1    0.020
 V8A  plan-3  N6    0.020
 V8A  plan-3  H6    0.020
 V8A  plan-3  H7    0.020
 V8A  plan-3  O3    0.020

