# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 10:35:01 2020
#   Inital geometry file: a 218 line input string
#   Ligand name: (3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccnc(c7)C8CC8)c6c5
#
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
 N0V  N0V  (3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide  ligand  90  50  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N0V
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
 N0V  C18  C  CH2   0  -0.479   -9.8742   7.0368  -0.2693
 N0V  C14  C  CR6   0   0.342   -7.8269   5.6026   0.4516
 N0V  C12  C  CR16  0  -0.072   -6.3035   4.4555   1.7062
 N0V  C17  C  CH2   0  -0.479   -8.8120   7.2679  -1.2854
 N0V  C16  C  CH1   0  -0.353   -8.4271   6.9169   0.1289
 N0V  C15  C  CR16  0  -0.423   -8.2284   4.4290  -0.1817
 N0V  C11  C  CR16  0  -0.414   -6.6376   3.2417   1.1343
 N0V  C10  C  CR6   0   0.179   -7.6295   3.2192   0.1537
 N0V  C5   C  CR16  0  -0.363   -6.6138  -1.7870  -1.4805
 N0V  C6   C  CR16  0  -0.279   -7.8845  -1.3636  -1.7680
 N0V  C1   C  CR56  0   0.406   -8.2241  -0.0666  -1.3728
 N0V  C4   C  CR6   0   0.392   -5.6677  -0.9611  -0.8182
 N0V  C20  C  C     0   0.568   -3.2722  -0.9806  -0.1583
 N0V  C21  C  CR5   0  -0.276   -2.0875  -1.9421  -0.0321
 N0V  C2   C  CR56  0  -0.067   -7.3167   0.7640  -0.7003
 N0V  C3   C  CR16  0  -0.440   -6.0143   0.3184  -0.4262
 N0V  N7   N  NR15  0  -0.535   -9.3606   0.6553  -1.5194
 N0V  N8   N  N     0  -0.242   -9.2569   1.8676  -1.0008
 N0V  C9   C  CR5   0   0.203   -8.0461   1.9761  -0.4926
 N0V  N13  N  N     0  -0.447   -6.8716   5.6105   1.3821
 N0V  O22  O  O     0  -0.469   -3.1896   0.1907   0.1729
 N0V  C23  C  CH2   0  -0.265   -0.7489  -1.1970  -0.1102
 N0V  N24  N  NR5   0  -0.415    0.1246  -1.9886   0.7359
 N0V  C25  C  CH2   0  -0.278   -0.6609  -2.2191   1.9359
 N0V  C26  C  CH2   0  -0.457   -2.0538  -2.5572   1.4006
 N0V  C27  C  CH2   0  -0.137   -2.0518  -3.0276  -1.1098
 N0V  C28  C  CH2   0  -0.428    1.3974  -1.3576   0.9428
 N0V  C29  C  C     0   0.553    2.4275  -2.2979   1.5560
 N0V  O30  O  O     0  -0.489    2.1748  -3.4764   1.7547
 N0V  N31  N  NT    0  -0.469    3.6235  -1.7510   1.8677
 N0V  C32  C  CH2   0  -0.325    4.6709  -2.5327   2.4948
 N0V  C33  C  CH2   0  -0.508    5.8767  -2.6407   1.5767
 N0V  C34  C  C     0   0.111    6.2814  -1.2825   1.0659
 N0V  C35  C  C1    0  -0.321    5.4095  -0.2712   1.1123
 N0V  C36  C  CH2   0  -0.311    3.9991  -0.3800   1.5981
 N0V  C37  C  CR6   0   0.105    7.6419  -1.1151   0.5198
 N0V  C38  C  CR16  0  -0.301    8.3486  -2.2158   0.0288
 N0V  C39  C  CR16  0  -0.259    9.6184  -2.0769  -0.5059
 N0V  C40  C  CR6   0  -0.026   10.2352  -0.8289  -0.5626
 N0V  C41  C  CR16  0  -0.260    9.5412   0.2740  -0.0608
 N0V  C42  C  CR16  0  -0.311    8.2749   0.1316   0.4724
 N0V  C43  C  CR6   0   0.394   11.5878  -0.6749  -1.1338
 N0V  N44  N  N     0  -0.424   12.2043  -1.7718  -1.5670
 N0V  C45  C  CR16  0  -0.013   13.4157  -1.6261  -2.0824
 N0V  C46  C  CR16  0  -0.357   14.0352  -0.3914  -2.1774
 N0V  C47  C  CR16  0  -0.013   13.3116   0.6873  -1.6977
 N0V  N48  N  N     0  -0.424   12.1007   0.5522  -1.1800
 N0V  O49  O  O2    0  -0.499   -3.1266  -3.9299  -0.9658
 N0V  C50  C  CH3   0  -0.398   -3.1333  -4.9354  -1.9547
 N0V  H1   H  HCH2  0   0.265  -10.4222   7.8896   0.1100
 N0V  H2   H  HCH2  0   0.257  -10.4566   6.1255  -0.3299
 N0V  H3   H  HCR6  0   0.262   -5.5368   4.4944   2.4720
 N0V  H4   H  HCH2  0   0.257   -8.6566   6.5163  -2.0500
 N0V  H5   H  HCH2  0   0.265   -8.6201   8.2816  -1.6124
 N0V  H6   H  HCH1  0   0.265   -8.0256   7.7244   0.7292
 N0V  H7   H  HCR6  0   0.258   -8.9988   4.4502  -0.9412
 N0V  H8   H  HCR6  0   0.260   -6.1499   2.3402   1.4762
 N0V  H9   H  HCR6  0   0.271   -6.3185  -2.7855  -1.7802
 N0V  H10  H  HCR6  0   0.280   -8.5838  -2.0069  -2.2843
 N0V  H12  H  HCR6  0   0.272   -5.3012   0.9544   0.0699
 N0V  H13  H  HNR5  0   0.422  -10.2240   0.3698  -1.9528
 N0V  H14  H  HNH1  0   0.426   -4.3472  -2.5338  -0.8417
 N0V  H16  H  HCH2  0   0.250   -0.3589  -1.1387  -1.1308
 N0V  H17  H  HCH2  0   0.230   -0.8621  -0.1686   0.2589
 N0V  H19  H  HCH2  0   0.245   -0.2405  -3.0198   2.5417
 N0V  H20  H  HCH2  0   0.199   -0.7052  -1.3142   2.5640
 N0V  H21  H  HCH2  0   0.256   -2.8319  -2.1511   2.0474
 N0V  H22  H  HCH2  0   0.257   -2.2150  -3.6337   1.3557
 N0V  H23  H  HCH2  0   0.230   -2.0747  -2.5627  -2.1062
 N0V  H24  H  HCH2  0   0.238   -1.0980  -3.5633  -1.0232
 N0V  H25  H  HCH2  0   0.282    1.7760  -1.0245  -0.0293
 N0V  H26  H  HCH2  0   0.238    1.3156  -0.4478   1.5627
 N0V  H27  H  HCH2  0   0.251    4.9626  -2.0391   3.4271
 N0V  H28  H  HCH2  0   0.269    4.2873  -3.5158   2.7503
 N0V  H29  H  HCH2  0   0.253    6.7012  -3.0955   2.1315
 N0V  H30  H  HCH2  0   0.256    5.6558  -3.3189   0.7463
 N0V  H32  H  H     0   0.259    5.6823   0.7167   0.7606
 N0V  H34  H  HCH2  0   0.280    3.3541   0.0545   0.8362
 N0V  H35  H  HCH2  0   0.261    3.8731   0.2429   2.4934
 N0V  H36  H  HCR6  0   0.259    7.9034  -3.2018   0.0485
 N0V  H37  H  HCR6  0   0.255   10.1340  -2.9494  -0.8827
 N0V  H38  H  HCR6  0   0.255   10.0022   1.2519  -0.0818
 N0V  H39  H  HCR6  0   0.252    7.7821   1.0078   0.8731
 N0V  H40  H  HCR6  0   0.278   13.9090  -2.5264  -2.4308
 N0V  H41  H  HCR6  0   0.286   15.0220  -0.2759  -2.6001
 N0V  H42  H  HCR6  0   0.277   13.7190   1.6915  -1.7320
 N0V  H43  H  HCH3  0   0.215   -3.2033  -4.5129  -2.9625
 N0V  H44  H  HCH3  0   0.219   -2.2298  -5.5511  -1.9027
 N0V  H45  H  HCH3  0   0.243   -3.9999  -5.5701  -1.7795
 N0V  N19  N  NH1   0  -0.772   -4.4148  -1.5472  -0.6097

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
 N0V  N7   N8   aromatic  1.323  0.020  1.323
 N0V  N7   C1   aromatic  1.354  0.020  1.354
 N0V  N8   C9   aromatic  1.318  0.020  1.318
 N0V  C45  N44  aromatic  1.324  0.020  1.324
 N0V  C45  C46  aromatic  1.385  0.020  1.385
 N0V  C1   C6   aromatic  1.398  0.020  1.398
 N0V  C1   C2   aromatic  1.402  0.020  1.402
 N0V  C6   C5   aromatic  1.370  0.020  1.370
 N0V  N44  C43  aromatic  1.331  0.020  1.331
 N0V  C11  C12  aromatic  1.383  0.020  1.383
 N0V  C11  C10  aromatic  1.395  0.020  1.395
 N0V  C9   C2   aromatic  1.430  0.020  1.430
 N0V  C9   C10  single    1.462  0.020  1.462
 N0V  C12  N13  aromatic  1.327  0.020  1.327
 N0V  O30  C29  double    1.222  0.020  1.222
 N0V  C39  C38  aromatic  1.385  0.020  1.385
 N0V  C39  C40  aromatic  1.393  0.020  1.393
 N0V  C2   C3   aromatic  1.404  0.020  1.404
 N0V  C33  C32  single    1.519  0.020  1.519
 N0V  C33  C34  single    1.506  0.020  1.506
 N0V  C5   C4   aromatic  1.420  0.020  1.420
 N0V  C38  C37  aromatic  1.397  0.020  1.397
 N0V  C10  C15  aromatic  1.391  0.020  1.391
 N0V  C46  C47  aromatic  1.385  0.020  1.385
 N0V  C32  N31  single    1.450  0.020  1.450
 N0V  C43  C40  single    1.476  0.020  1.476
 N0V  C43  N48  aromatic  1.331  0.020  1.331
 N0V  C3   C4   aromatic  1.382  0.020  1.382
 N0V  C4   N19  single    1.399  0.020  1.399
 N0V  C40  C41  aromatic  1.396  0.020  1.396
 N0V  C25  C26  single    1.530  0.020  1.530
 N0V  C25  N24  single    1.453  0.020  1.453
 N0V  N13  C14  aromatic  1.334  0.020  1.334
 N0V  C29  N31  single    1.352  0.020  1.352
 N0V  C29  C28  single    1.524  0.020  1.524
 N0V  C37  C34  single    1.476  0.020  1.476
 N0V  C37  C42  aromatic  1.399  0.020  1.399
 N0V  C26  C21  single    1.560  0.020  1.560
 N0V  C15  C14  aromatic  1.393  0.020  1.393
 N0V  N31  C36  single    1.447  0.020  1.447
 N0V  N19  C20  single    1.353  0.020  1.353
 N0V  C34  C35  double    1.336  0.020  1.336
 N0V  C47  N48  aromatic  1.324  0.020  1.324
 N0V  O22  C20  double    1.220  0.020  1.220
 N0V  C14  C16  single    1.480  0.020  1.480
 N0V  C41  C42  aromatic  1.381  0.020  1.381
 N0V  C28  N24  single    1.436  0.020  1.436
 N0V  C20  C21  single    1.531  0.020  1.531
 N0V  N24  C23  single    1.451  0.020  1.451
 N0V  C21  C23  single    1.534  0.020  1.534
 N0V  C21  C27  single    1.530  0.020  1.530
 N0V  C35  C36  single    1.496  0.020  1.496
 N0V  C17  C16  single    1.507  0.020  1.507
 N0V  C17  C18  single    1.488  0.020  1.488
 N0V  C16  C18  single    1.506  0.020  1.506
 N0V  C27  O49  single    1.411  0.020  1.411
 N0V  O49  C50  single    1.410  0.020  1.410
 N0V  C18  H1   single    0.970  0.020  1.090
 N0V  C18  H2   single    0.970  0.020  1.090
 N0V  C12  H3   single    0.930  0.020  1.080
 N0V  C17  H4   single    0.970  0.020  1.090
 N0V  C17  H5   single    0.970  0.020  1.090
 N0V  C16  H6   single    0.970  0.020  1.090
 N0V  C15  H7   single    0.930  0.020  1.080
 N0V  C11  H8   single    0.930  0.020  1.080
 N0V  C5   H9   single    0.930  0.020  1.080
 N0V  C6   H10  single    0.930  0.020  1.080
 N0V  C3   H12  single    0.930  0.020  1.080
 N0V  N7   H13  single    0.860  0.020  1.020
 N0V  N19  H14  single    0.860  0.020  1.020
 N0V  C23  H16  single    0.970  0.020  1.090
 N0V  C23  H17  single    0.970  0.020  1.090
 N0V  C25  H19  single    0.970  0.020  1.090
 N0V  C25  H20  single    0.970  0.020  1.090
 N0V  C26  H21  single    0.970  0.020  1.090
 N0V  C26  H22  single    0.970  0.020  1.090
 N0V  C27  H23  single    0.970  0.020  1.090
 N0V  C27  H24  single    0.970  0.020  1.090
 N0V  C28  H25  single    0.970  0.020  1.090
 N0V  C28  H26  single    0.970  0.020  1.090
 N0V  C32  H27  single    0.970  0.020  1.090
 N0V  C32  H28  single    0.970  0.020  1.090
 N0V  C33  H29  single    0.970  0.020  1.090
 N0V  C33  H30  single    0.970  0.020  1.090
 N0V  C35  H32  single    0.930  0.020  1.080
 N0V  C36  H34  single    0.970  0.020  1.090
 N0V  C36  H35  single    0.970  0.020  1.090
 N0V  C38  H36  single    0.930  0.020  1.080
 N0V  C39  H37  single    0.930  0.020  1.080
 N0V  C41  H38  single    0.930  0.020  1.080
 N0V  C42  H39  single    0.930  0.020  1.080
 N0V  C45  H40  single    0.930  0.020  1.080
 N0V  C46  H41  single    0.930  0.020  1.080
 N0V  C47  H42  single    0.930  0.020  1.080
 N0V  C50  H43  single    0.970  0.020  1.090
 N0V  C50  H44  single    0.970  0.020  1.090
 N0V  C50  H45  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
 N0V  H2   C18  H1   114.22  3.000
 N0V  H2   C18  C16  117.68  3.000
 N0V  H1   C18  C16  117.17  3.000
 N0V  H2   C18  C17  118.44  3.000
 N0V  H1   C18  C17  118.58  3.000
 N0V  C16  C18  C17   60.46  3.000
 N0V  N13  C14  C15  121.92  3.000
 N0V  C15  C14  C16  122.15  3.000
 N0V  N13  C14  C16  115.93  3.000
 N0V  H3   C12  N13  116.35  3.000
 N0V  H3   C12  C11  119.63  3.000
 N0V  N13  C12  C11  124.02  3.000
 N0V  H5   C17  H4   114.28  3.000
 N0V  H5   C17  C16  117.15  3.000
 N0V  H4   C17  C16  117.65  3.000
 N0V  H5   C17  C18  118.58  3.000
 N0V  H4   C17  C18  118.46  3.000
 N0V  C16  C17  C18   60.35  3.000
 N0V  H6   C16  C17  116.17  3.000
 N0V  H6   C16  C14  113.00  3.000
 N0V  C17  C16  C14  120.98  3.000
 N0V  H6   C16  C18  116.32  3.000
 N0V  C17  C16  C18   59.19  3.000
 N0V  C14  C16  C18  121.20  3.000
 N0V  H7   C15  C10  119.53  3.000
 N0V  H7   C15  C14  120.52  3.000
 N0V  C10  C15  C14  119.95  3.000
 N0V  H8   C11  C10  122.00  3.000
 N0V  H8   C11  C12  119.50  3.000
 N0V  C10  C11  C12  118.47  3.000
 N0V  C9   C10  C11  121.81  3.000
 N0V  C9   C10  C15  120.69  3.000
 N0V  C11  C10  C15  117.49  3.000
 N0V  H9   C5   C4   118.91  3.000
 N0V  H9   C5   C6   118.65  3.000
 N0V  C4   C5   C6   122.43  3.000
 N0V  H10  C6   C1   121.99  3.000
 N0V  H10  C6   C5   121.08  3.000
 N0V  C1   C6   C5   116.92  3.000
 N0V  N7   C1   C2   106.22  3.000
 N0V  C2   C1   C6   121.88  3.000
 N0V  N7   C1   C6   131.90  3.000
 N0V  N19  C4   C3   124.76  3.000
 N0V  N19  C4   C5   115.00  3.000
 N0V  C3   C4   C5   120.24  3.000
 N0V  O22  C20  N19  123.36  3.000
 N0V  O22  C20  C21  121.88  3.000
 N0V  N19  C20  C21  114.71  3.000
 N0V  C27  C21  C26  111.52  3.000
 N0V  C27  C21  C23  106.76  3.000
 N0V  C26  C21  C23  102.68  3.000
 N0V  C27  C21  C20  113.93  3.000
 N0V  C23  C21  C20  111.47  3.000
 N0V  C26  C21  C20  109.89  3.000
 N0V  C9   C2   C3   135.58  3.000
 N0V  C3   C2   C1   120.41  3.000
 N0V  C9   C2   C1   103.99  3.000
 N0V  H12  C3   C2   121.13  3.000
 N0V  H12  C3   C4   120.76  3.000
 N0V  C2   C3   C4   118.11  3.000
 N0V  H13  N7   N8   119.71  3.000
 N0V  H13  N7   C1   127.93  3.000
 N0V  N8   N7   C1   112.36  3.000
 N0V  C9   N8   N7   107.38  3.000
 N0V  N8   C9   C2   110.05  3.000
 N0V  C2   C9   C10  129.77  3.000
 N0V  N8   C9   C10  120.17  3.000
 N0V  C12  N13  C14  118.16  3.000
 N0V  H17  C23  H16  107.48  3.000
 N0V  H17  C23  N24  112.14  3.000
 N0V  H16  C23  N24  111.01  3.000
 N0V  H17  C23  C21  110.34  3.000
 N0V  H16  C23  C21  112.61  3.000
 N0V  N24  C23  C21  103.33  3.000
 N0V  C28  N24  C25  115.48  3.000
 N0V  C28  N24  C23  112.21  3.000
 N0V  C25  N24  C23  104.05  3.000
 N0V  H20  C25  H19  107.59  3.000
 N0V  H20  C25  C26  110.13  3.000
 N0V  H19  C25  C26  112.57  3.000
 N0V  H20  C25  N24  111.23  3.000
 N0V  H19  C25  N24  111.57  3.000
 N0V  C26  C25  N24  103.79  3.000
 N0V  H22  C26  H21  106.68  3.000
 N0V  H22  C26  C25  111.56  3.000
 N0V  H21  C26  C25  111.10  3.000
 N0V  H22  C26  C21  110.40  3.000
 N0V  H21  C26  C21  112.49  3.000
 N0V  C25  C26  C21  104.71  3.000
 N0V  H24  C27  H23  107.22  3.000
 N0V  H24  C27  O49  109.99  3.000
 N0V  H23  C27  O49  110.31  3.000
 N0V  H24  C27  C21  108.12  3.000
 N0V  H23  C27  C21  109.74  3.000
 N0V  O49  C27  C21  111.35  3.000
 N0V  H26  C28  H25  105.87  3.000
 N0V  H26  C28  C29  109.44  3.000
 N0V  H25  C28  C29  108.14  3.000
 N0V  H26  C28  N24  112.18  3.000
 N0V  H25  C28  N24  108.20  3.000
 N0V  C29  C28  N24  112.71  3.000
 N0V  N31  C29  O30  122.41  3.000
 N0V  N31  C29  C28  116.19  3.000
 N0V  O30  C29  C28  121.40  3.000
 N0V  C36  N31  C32  113.83  3.000
 N0V  C36  N31  C29  124.76  3.000
 N0V  C32  N31  C29  121.40  3.000
 N0V  H28  C32  H27  107.59  3.000
 N0V  H28  C32  C33  110.99  3.000
 N0V  H27  C32  C33  109.59  3.000
 N0V  H28  C32  N31  109.56  3.000
 N0V  H27  C32  N31  108.53  3.000
 N0V  C33  C32  N31  110.51  3.000
 N0V  H30  C33  H29  106.24  3.000
 N0V  H30  C33  C34  110.83  3.000
 N0V  H29  C33  C34  110.16  3.000
 N0V  H30  C33  C32  110.02  3.000
 N0V  H29  C33  C32  108.75  3.000
 N0V  C34  C33  C32  110.73  3.000
 N0V  C37  C34  C35  121.91  3.000
 N0V  C35  C34  C33  119.69  3.000
 N0V  C37  C34  C33  118.39  3.000
 N0V  H32  C35  C36  114.15  3.000
 N0V  H32  C35  C34  120.97  3.000
 N0V  C36  C35  C34  124.86  3.000
 N0V  H35  C36  H34  106.03  3.000
 N0V  H35  C36  C35  109.38  3.000
 N0V  H34  C36  C35  107.60  3.000
 N0V  H35  C36  N31  110.84  3.000
 N0V  H34  C36  N31  110.78  3.000
 N0V  C35  C36  N31  111.98  3.000
 N0V  C42  C37  C38  117.47  3.000
 N0V  C42  C37  C34  122.06  3.000
 N0V  C38  C37  C34  120.47  3.000
 N0V  H36  C38  C39  118.41  3.000
 N0V  H36  C38  C37  120.22  3.000
 N0V  C39  C38  C37  121.37  3.000
 N0V  H37  C39  C40  119.84  3.000
 N0V  H37  C39  C38  119.40  3.000
 N0V  C40  C39  C38  120.76  3.000
 N0V  C43  C40  C41  120.80  3.000
 N0V  C41  C40  C39  118.22  3.000
 N0V  C43  C40  C39  120.98  3.000
 N0V  H38  C41  C42  119.44  3.000
 N0V  H38  C41  C40  119.70  3.000
 N0V  C42  C41  C40  120.85  3.000
 N0V  H39  C42  C41  118.48  3.000
 N0V  H39  C42  C37  120.20  3.000
 N0V  C41  C42  C37  121.32  3.000
 N0V  N48  C43  N44  124.76  3.000
 N0V  N48  C43  C40  117.56  3.000
 N0V  N44  C43  C40  117.68  3.000
 N0V  C45  N44  C43  117.37  3.000
 N0V  H40  C45  C46  120.99  3.000
 N0V  H40  C45  N44  116.73  3.000
 N0V  C46  C45  N44  122.28  3.000
 N0V  H41  C46  C47  122.00  3.000
 N0V  H41  C46  C45  122.08  3.000
 N0V  C47  C46  C45  115.92  3.000
 N0V  H42  C47  N48  116.78  3.000
 N0V  H42  C47  C46  120.95  3.000
 N0V  N48  C47  C46  122.27  3.000
 N0V  C47  N48  C43  117.40  3.000
 N0V  C50  O49  C27  112.83  3.000
 N0V  H45  C50  H44  108.75  3.000
 N0V  H45  C50  H43  108.80  3.000
 N0V  H44  C50  H43  108.27  3.000
 N0V  H45  C50  O49  107.86  3.000
 N0V  H44  C50  O49  111.33  3.000
 N0V  H43  C50  O49  111.75  3.000
 N0V  H14  N19  C20  115.27  3.000
 N0V  H14  N19  C4   115.62  3.000
 N0V  C20  N19  C4   129.10  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
 N0V  CONST_01  C11  C12  N13  C14     0.00   0.0  0
 N0V  CONST_02  C11  C10  C15  C14     0.00   0.0  0
 N0V  CONST_03  C9   C10  C15  C14   180.00   0.0  0
 N0V  CONST_04  C9   C10  C11  C12   180.00   0.0  0
 N0V  CONST_05  C15  C10  C11  C12     0.00   0.0  0
 N0V  CONST_06  C15  C14  N13  C12     0.00   0.0  0
 N0V  CONST_11  N13  C12  C11  C10     0.00   0.0  0
 N0V  CONST_12  N7   N8   C9   C10   180.00   0.0  0
 N0V  CONST_13  C1   C2   C9   C10   180.00   0.0  0
 N0V  CONST_14  C3   C2   C9   C10     0.00   0.0  0
 N0V  CONST_15  N13  C14  C15  C10     0.00   0.0  0
 N0V  CONST_16  N7   C1   C6   C5    180.00   0.0  0
 N0V  CONST_17  C2   C1   C6   C5      0.00   0.0  0
 N0V  CONST_18  C2   C3   C4   C5      0.00   0.0  0
 N0V  CONST_19  N8   N7   C1   C6    180.00   0.0  0
 N0V  CONST_20  C9   C2   C1   C6    180.00   0.0  0
 N0V  CONST_21  C3   C2   C1   C6      0.00   0.0  0
 N0V  CONST_22  C3   C4   C5   C6      0.00   0.0  0
 N0V  CONST_23  C9   N8   N7   C1      0.00   0.0  0
 N0V  CONST_24  C4   C5   C6   C1      0.00   0.0  0
 N0V  CONST_25  N8   C9   C2   C1      0.00   0.0  0
 N0V  CONST_26  C4   C3   C2   C1      0.00   0.0  0
 N0V  CONST_27  C9   C2   C3   C4    180.00   0.0  0
 N0V  CONST_28  N8   N7   C1   C2      0.00   0.0  0
 N0V  CONST_29  N7   N8   C9   C2      0.00   0.0  0
 N0V  CONST_30  N7   C1   C2   C3    180.00   0.0  0
 N0V  CONST_31  N8   C9   C2   C3    180.00   0.0  0
 N0V  CONST_32  C9   C2   C1   N7      0.00   0.0  0
 N0V  CONST_33  C40  C39  C38  C37     0.00   0.0  0
 N0V  CONST_34  C40  C41  C42  C37     0.00   0.0  0
 N0V  CONST_35  C43  C40  C39  C38   180.00   0.0  0
 N0V  CONST_36  C41  C40  C39  C38     0.00   0.0  0
 N0V  CONST_37  C41  C42  C37  C38     0.00   0.0  0
 N0V  CONST_38  C42  C37  C38  C39     0.00   0.0  0
 N0V  CONST_39  N44  C43  C40  C39     0.00   0.0  0
 N0V  CONST_40  N48  C43  C40  C39   180.00   0.0  0
 N0V  CONST_41  C42  C41  C40  C39     0.00   0.0  0
 N0V  CONST_42  C45  N44  C43  C40   180.00   0.0  0
 N0V  CONST_43  C47  N48  C43  C40   180.00   0.0  0
 N0V  CONST_44  N44  C43  C40  C41   180.00   0.0  0
 N0V  CONST_45  N48  C43  C40  C41     0.00   0.0  0
 N0V  CONST_46  C43  C40  C41  C42   180.00   0.0  0
 N0V  CONST_47  C46  C45  N44  C43     0.00   0.0  0
 N0V  CONST_48  C46  C47  N48  C43     0.00   0.0  0
 N0V  CONST_49  C47  C46  C45  N44     0.00   0.0  0
 N0V  CONST_50  C47  N48  C43  N44     0.00   0.0  0
 N0V  CONST_51  N48  C43  N44  C45     0.00   0.0  0
 N0V  CONST_52  N48  C47  C46  C45     0.00   0.0  0
 N0V  CONST_53  C16  C14  N13  C12   180.00   0.0  0
 N0V  CONST_54  C10  C15  C14  C16   180.00   0.0  0
 N0V  CONST_55  C39  C38  C37  C34   180.00   0.0  0
 N0V  CONST_56  C41  C42  C37  C34   180.00   0.0  0
 N0V  CONST_57  N19  C4   C5   C6    180.00   0.0  0
 N0V  CONST_58  N19  C4   C3   C2    180.00   0.0  0
 N0V  CONST_59  H3   C12  N13  C14   180.00   0.0  0
 N0V  CONST_60  H7   C15  C14  C16     0.00   0.0  0
 N0V  CONST_61  H8   C11  C10  C15   180.00   0.0  0
 N0V  CONST_62  H12  C3   C4   C5    180.00   0.0  0
 N0V  CONST_63  H13  N7   C1   C6      0.00   0.0  0
 N0V  CONST_64  H9   C5   C6   C1    180.00   0.0  0
 N0V  CONST_65  H10  C6   C5   C4    180.00   0.0  0
 N0V  CONST_66  H36  C38  C37  C34     0.00   0.0  0
 N0V  CONST_67  H39  C42  C37  C34     0.00   0.0  0
 N0V  CONST_68  H37  C39  C38  C37   180.00   0.0  0
 N0V  CONST_69  H38  C41  C42  C37   180.00   0.0  0
 N0V  CONST_70  H40  C45  N44  C43   180.00   0.0  0
 N0V  CONST_71  H42  C47  N48  C43   180.00   0.0  0
 N0V  CONST_72  H41  C46  C45  N44   180.00   0.0  0
 N0V  CONST_73  C21  C20  N19  C4    180.00   0.0  0
 N0V  CONST_74  C32  N31  C29  C28   180.00   0.0  0
 N0V  CONST_75  C36  N31  C29  C28     0.00   0.0  0
 N0V  CONST_76  C32  N31  C29  O30     0.00   0.0  0
 N0V  CONST_77  C36  N31  C29  O30   180.00   0.0  0
 N0V  CONST_78  C20  N19  C4   C5    180.00   0.0  0
 N0V  CONST_79  C3   C4   N19  C20     0.00   0.0  0
 N0V  CONST_80  H14  N19  C4   C5      0.00   0.0  0
 N0V  CONST_81  O22  C20  N19  C4      0.00   0.0  0
 N0V  Var_01    C14  C16  C17  C18   110.20  30.0  1
 N0V  Var_02    N13  C14  C16  C18  -147.12  30.0  2
 N0V  Var_03    N24  C25  C26  C21   -22.10  30.0  1
 N0V  Var_04    C25  N24  C23  C21   -46.73  30.0  1
 N0V  Var_05    C26  C25  N24  C23    42.97  30.0  1
 N0V  Var_06    C34  C33  C32  N31    50.03  30.0  1
 N0V  Var_07    C34  C35  C36  N31    -6.98  30.0  1
 N0V  Var_08    C37  C34  C33  C32   161.23  30.0  1
 N0V  Var_09    C35  C36  N31  C32    39.69  30.0  1
 N0V  Var_10    C36  N31  C32  C33   -62.71  30.0  1
 N0V  Var_11    C38  C37  C34  C33    23.31  30.0  2
 N0V  Var_12    C36  C35  C34  C33    -2.39  30.0  1
 N0V  Var_13    C29  C28  N24  C23  -167.09  30.0  1
 N0V  Var_14    N31  C29  C28  N24  -175.53  30.0  1
 N0V  Var_15    H43  C50  O49  C27   -59.39  30.0  3
 N0V  Var_16    H23  C27  O49  C50    57.16  30.0  1

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
 N0V  chir_02  C21  C26  C23  C27  negativ
 N0V  chir_03  C16  C14  C17  C18  both

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
 N0V  plan-1  C14  0.020
 N0V  plan-1  C12  0.020
 N0V  plan-1  C16  0.020
 N0V  plan-1  C15  0.020
 N0V  plan-1  C11  0.020
 N0V  plan-1  C10  0.020
 N0V  plan-1  C9   0.020
 N0V  plan-1  N13  0.020
 N0V  plan-1  H3   0.020
 N0V  plan-1  H7   0.020
 N0V  plan-1  H8   0.020
 N0V  plan-2  C34  0.020
 N0V  plan-2  C37  0.020
 N0V  plan-2  C38  0.020
 N0V  plan-2  C39  0.020
 N0V  plan-2  C40  0.020
 N0V  plan-2  C41  0.020
 N0V  plan-2  C42  0.020
 N0V  plan-2  C43  0.020
 N0V  plan-2  H36  0.020
 N0V  plan-2  H37  0.020
 N0V  plan-2  H38  0.020
 N0V  plan-2  H39  0.020
 N0V  plan-3  C40  0.020
 N0V  plan-3  C43  0.020
 N0V  plan-3  N44  0.020
 N0V  plan-3  C45  0.020
 N0V  plan-3  C46  0.020
 N0V  plan-3  C47  0.020
 N0V  plan-3  N48  0.020
 N0V  plan-3  H40  0.020
 N0V  plan-3  H41  0.020
 N0V  plan-3  H42  0.020
 N0V  plan-4  C10  0.020
 N0V  plan-4  C5   0.020
 N0V  plan-4  C6   0.020
 N0V  plan-4  C1   0.020
 N0V  plan-4  C4   0.020
 N0V  plan-4  C2   0.020
 N0V  plan-4  C3   0.020
 N0V  plan-4  N7   0.020
 N0V  plan-4  N8   0.020
 N0V  plan-4  C9   0.020
 N0V  plan-4  H9   0.020
 N0V  plan-4  H10  0.020
 N0V  plan-4  H12  0.020
 N0V  plan-4  H13  0.020
 N0V  plan-4  N19  0.020
 N0V  plan-5  C4   0.020
 N0V  plan-5  C20  0.020
 N0V  plan-5  C21  0.020
 N0V  plan-5  O22  0.020
 N0V  plan-5  H14  0.020
 N0V  plan-5  N19  0.020
 N0V  plan-6  C28  0.020
 N0V  plan-6  C29  0.020
 N0V  plan-6  O30  0.020
 N0V  plan-6  N31  0.020
 N0V  plan-6  C32  0.020
 N0V  plan-6  C36  0.020

