# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 18:40:19 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4
#
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
 VJV  VJV  (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide  ligand  82  39  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VJV
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
 VJV  O2   O  O     0  -0.494  76.3569  32.9360  -2.2499
 VJV  C22  C  C     0   0.601  76.4527  32.0566  -1.4028
 VJV  C23  C  CH1   0  -0.420  77.7490  31.4939  -0.9377
 VJV  C25  C  CT    0   0.007  78.8257  32.3858  -0.3376
 VJV  C30  C  CH2   0  -0.436  79.5817  31.7992   0.8318
 VJV  C29  C  CH2   0  -0.270  78.8548  32.1047   2.1330
 VJV  N4   N  NT    0  -0.408  78.6561  33.5319   2.2974
 VJV  C28  C  CH3   0  -0.519  78.0626  33.8371   3.5766
 VJV  C27  C  CH2   0  -0.285  77.8837  34.0915   1.2033
 VJV  C26  C  CH2   0  -0.455  78.5764  33.8603  -0.1321
 VJV  C24  C  CH2   0  -0.466  79.0125  31.8082  -1.6915
 VJV  N3   N  NH1   0  -0.655  75.3642  31.5178  -0.8167
 VJV  C8   C  CH1   0  -0.152  74.0314  32.0129  -1.0840
 VJV  C7   C  CH2   0  -0.451  73.0017  31.0697  -0.4613
 VJV  C6   C  CH2   0  -0.428  71.5654  31.4624  -0.7774
 VJV  C5   C  CH2   0  -0.413  70.5525  30.4873  -0.1921
 VJV  C4   C  CH2   0  -0.408  69.1152  30.8520  -0.5440
 VJV  C3   C  CH2   0  -0.513  68.1096  29.9090   0.1053
 VJV  C2   C  CT    0   0.506  66.6453  30.1495  -0.2873
 VJV  O1   O  OH1   0  -0.672  66.2502  31.4688  -0.0169
 VJV  O    O  OH1   0  -0.667  66.4818  30.0627  -1.6816
 VJV  C1   C  CH2   0  -0.468  65.7037  29.1483   0.4022
 VJV  C    C  CH3   0  -0.686  65.6495  29.2474   1.9213
 VJV  C9   C  CR5   0   0.491  73.8708  33.4137  -0.5697
 VJV  N2   N  NR15  0  -0.613  73.3850  34.4335  -1.3066
 VJV  C21  C  CR15  0  -0.116  73.3607  35.5473  -0.5230
 VJV  C10  C  CR5   0   0.140  73.8478  35.1435   0.6952
 VJV  N    N  N     0  -0.469  74.1525  33.8087   0.6434
 VJV  C11  C  CR6   0   0.048  74.0609  35.9363   1.9024
 VJV  C20  C  CR16  0  -0.397  74.5609  35.3585   3.0474
 VJV  C19  C  CR66  0   0.112  74.7797  36.1200   4.2119
 VJV  C14  C  CR66  0   0.182  74.4806  37.5017   4.2198
 VJV  C13  C  CR16  0  -0.281  73.9656  38.0817   3.0384
 VJV  C12  C  CR16  0  -0.333  73.7652  37.3238   1.9196
 VJV  C18  C  CR16  0  -0.183  75.2963  35.5677   5.4070
 VJV  C17  C  CR16  0  -0.327  75.4802  36.3730   6.4904
 VJV  C15  C  CR6   0   0.219  75.1477  37.7508   6.4027
 VJV  N1   N  N     0  -0.454  74.6676  38.2852   5.3090
 VJV  C16  C  CH3   0  -0.732  75.3501  38.6322   7.5961
 VJV  H1   H  HCH1  0   0.271  77.6787  30.5064  -0.4919
 VJV  H2   H  HCH2  0   0.233  79.7021  30.7190   0.7204
 VJV  H3   H  HCH2  0   0.230  80.5857  32.2337   0.8648
 VJV  H4   H  HCH2  0   0.185  77.8947  31.5557   2.1457
 VJV  H5   H  HCH2  0   0.232  79.4382  31.7335   2.9795
 VJV  H7   H  HCH3  0   0.231  78.7012  33.4747   4.3843
 VJV  H8   H  HCH3  0   0.229  77.9549  34.9167   3.6955
 VJV  H9   H  HCH3  0   0.191  77.0656  33.3879   3.7134
 VJV  H10  H  HCH2  0   0.229  77.7623  35.1644   1.3750
 VJV  H11  H  HCH2  0   0.193  76.8673  33.6622   1.1654
 VJV  H12  H  HCH2  0   0.230  79.5392  34.3813  -0.1329
 VJV  H13  H  HCH2  0   0.239  77.9822  34.2909  -0.9371
 VJV  H14  H  HCH2  0   0.255  79.7257  31.0028  -1.8213
 VJV  H15  H  HCH2  0   0.253  78.9202  32.4687  -2.5452
 VJV  H16  H  HNH1  0   0.402  75.4855  30.8708  -0.0531
 VJV  H17  H  HCH1  0   0.269  73.8744  32.0256  -2.1674
 VJV  H18  H  HCH2  0   0.244  73.1934  30.0599  -0.8356
 VJV  H19  H  HCH2  0   0.232  73.1503  31.0415   0.6229
 VJV  H20  H  HCH2  0   0.226  71.3558  32.4648  -0.3917
 VJV  H21  H  HCH2  0   0.218  71.4358  31.5179  -1.8633
 VJV  H22  H  HCH2  0   0.213  70.7684  29.4751  -0.5499
 VJV  H23  H  HCH2  0   0.212  70.6682  30.4573   0.8966
 VJV  H24  H  HCH2  0   0.212  68.9239  31.8816  -0.2278
 VJV  H25  H  HCH2  0   0.216  68.9994  30.8350  -1.6307
 VJV  H26  H  HCH2  0   0.226  68.3636  28.8733  -0.1461
 VJV  H27  H  HCH2  0   0.229  68.2104  29.9771   1.1937
 VJV  H28  H  HOH1  0   0.453  66.6304  31.7445   0.8228
 VJV  H29  H  HOH1  0   0.446  66.6192  29.1478  -1.9497
 VJV  H30  H  HCH2  0   0.230  64.6998  29.3016  -0.0045
 VJV  H31  H  HCH2  0   0.216  66.0039  28.1342   0.1189
 VJV  H32  H  HCH3  0   0.236  64.9162  28.5466   2.3202
 VJV  H33  H  HCH3  0   0.226  66.6064  29.0112   2.3872
 VJV  H34  H  HCH3  0   0.221  65.3534  30.2443   2.2507
 VJV  H35  H  HNR5  0   0.419  73.1042  34.3874  -2.2744
 VJV  H36  H  HCR5  0   0.290  73.0124  36.4971  -0.8927
 VJV  H38  H  HCR6  0   0.248  74.7958  34.3015   3.0629
 VJV  H39  H  HCR6  0   0.256  73.7355  39.1397   3.0374
 VJV  H40  H  HCR6  0   0.250  73.3734  37.7994   1.0293
 VJV  H41  H  HCR6  0   0.265  75.5402  34.5128   5.4485
 VJV  H42  H  HCR6  0   0.262  75.8753  35.9775   7.4173
 VJV  H43  H  HCH3  0   0.249  75.0321  39.6509   7.3857
 VJV  H44  H  HCH3  0   0.250  74.7870  38.2623   8.4547
 VJV  H45  H  HCH3  0   0.251  76.4007  38.6512   7.8914

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
 VJV  O2   C22  double    1.225  0.020  1.225
 VJV  O    C2   single    1.407  0.020  1.407
 VJV  C24  C23  single    1.504  0.020  1.504
 VJV  C24  C25  single    1.484  0.020  1.484
 VJV  C22  C23  single    1.488  0.020  1.488
 VJV  C22  N3   single    1.349  0.020  1.349
 VJV  N2   C9   aromatic  1.349  0.020  1.349
 VJV  N2   C21  aromatic  1.362  0.020  1.362
 VJV  C8   N3   single    1.447  0.020  1.447
 VJV  C8   C9   single    1.501  0.020  1.501
 VJV  C8   C7   single    1.529  0.020  1.529
 VJV  C23  C25  single    1.521  0.020  1.521
 VJV  O1   C2   single    1.404  0.020  1.404
 VJV  C6   C7   single    1.522  0.020  1.522
 VJV  C6   C5   single    1.523  0.020  1.523
 VJV  C4   C5   single    1.524  0.020  1.524
 VJV  C4   C3   single    1.524  0.020  1.524
 VJV  C26  C25  single    1.510  0.020  1.510
 VJV  C26  C27  single    1.522  0.020  1.522
 VJV  C2   C3   single    1.535  0.020  1.535
 VJV  C2   C1   single    1.538  0.020  1.538
 VJV  C25  C30  single    1.511  0.020  1.511
 VJV  C9   N    aromatic  1.306  0.020  1.306
 VJV  C21  C10  aromatic  1.373  0.020  1.373
 VJV  C1   C    single    1.523  0.020  1.523
 VJV  C27  N4   single    1.451  0.020  1.451
 VJV  C30  C29  single    1.521  0.020  1.521
 VJV  N    C10  aromatic  1.370  0.020  1.370
 VJV  C10  C11  single    1.460  0.020  1.460
 VJV  N4   C29  single    1.450  0.020  1.450
 VJV  N4   C28  single    1.443  0.020  1.443
 VJV  C12  C11  aromatic  1.419  0.020  1.419
 VJV  C12  C13  aromatic  1.366  0.020  1.366
 VJV  C11  C20  aromatic  1.376  0.020  1.376
 VJV  C13  C14  aromatic  1.413  0.020  1.413
 VJV  C20  C19  aromatic  1.409  0.020  1.409
 VJV  C14  C19  aromatic  1.414  0.020  1.414
 VJV  C14  N1   aromatic  1.355  0.020  1.355
 VJV  C19  C18  aromatic  1.414  0.020  1.414
 VJV  N1   C15  aromatic  1.309  0.020  1.309
 VJV  C18  C17  aromatic  1.362  0.020  1.362
 VJV  C15  C17  aromatic  1.420  0.020  1.420
 VJV  C15  C16  single    1.497  0.020  1.497
 VJV  C23  H1   single    0.970  0.020  1.090
 VJV  C30  H2   single    0.970  0.020  1.090
 VJV  C30  H3   single    0.970  0.020  1.090
 VJV  C29  H4   single    0.970  0.020  1.090
 VJV  C29  H5   single    0.970  0.020  1.090
 VJV  C28  H7   single    0.970  0.020  1.090
 VJV  C28  H8   single    0.970  0.020  1.090
 VJV  C28  H9   single    0.970  0.020  1.090
 VJV  C27  H10  single    0.970  0.020  1.090
 VJV  C27  H11  single    0.970  0.020  1.090
 VJV  C26  H12  single    0.970  0.020  1.090
 VJV  C26  H13  single    0.970  0.020  1.090
 VJV  C24  H14  single    0.970  0.020  1.090
 VJV  C24  H15  single    0.970  0.020  1.090
 VJV  N3   H16  single    0.860  0.020  1.020
 VJV  C8   H17  single    0.970  0.020  1.090
 VJV  C7   H18  single    0.970  0.020  1.090
 VJV  C7   H19  single    0.970  0.020  1.090
 VJV  C6   H20  single    0.970  0.020  1.090
 VJV  C6   H21  single    0.970  0.020  1.090
 VJV  C5   H22  single    0.970  0.020  1.090
 VJV  C5   H23  single    0.970  0.020  1.090
 VJV  C4   H24  single    0.970  0.020  1.090
 VJV  C4   H25  single    0.970  0.020  1.090
 VJV  C3   H26  single    0.970  0.020  1.090
 VJV  C3   H27  single    0.970  0.020  1.090
 VJV  O1   H28  single    0.850  0.020  0.980
 VJV  O    H29  single    0.850  0.020  0.980
 VJV  C1   H30  single    0.970  0.020  1.090
 VJV  C1   H31  single    0.970  0.020  1.090
 VJV  C    H32  single    0.970  0.020  1.090
 VJV  C    H33  single    0.970  0.020  1.090
 VJV  C    H34  single    0.970  0.020  1.090
 VJV  N2   H35  single    0.860  0.020  1.020
 VJV  C21  H36  single    0.930  0.020  1.080
 VJV  C20  H38  single    0.930  0.020  1.080
 VJV  C13  H39  single    0.930  0.020  1.080
 VJV  C12  H40  single    0.930  0.020  1.080
 VJV  C18  H41  single    0.930  0.020  1.080
 VJV  C17  H42  single    0.930  0.020  1.080
 VJV  C16  H43  single    0.970  0.020  1.090
 VJV  C16  H44  single    0.970  0.020  1.090
 VJV  C16  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
 VJV  N3   C22  C23  114.60  3.000
 VJV  N3   C22  O2   121.63  3.000
 VJV  C23  C22  O2   123.77  3.000
 VJV  H1   C23  C24  116.74  3.000
 VJV  H1   C23  C25  114.65  3.000
 VJV  C24  C23  C25   58.72  3.000
 VJV  H1   C23  C22  114.58  3.000
 VJV  C25  C23  C22  121.21  3.000
 VJV  C24  C23  C22  119.75  3.000
 VJV  C24  C25  C26  121.69  3.000
 VJV  C26  C25  C30  110.88  3.000
 VJV  C24  C25  C30  119.48  3.000
 VJV  C30  C25  C23  115.58  3.000
 VJV  C26  C25  C23  120.63  3.000
 VJV  C24  C25  C23   60.07  3.000
 VJV  H3   C30  H2   107.12  3.000
 VJV  H3   C30  C29  109.44  3.000
 VJV  H2   C30  C29  109.78  3.000
 VJV  H3   C30  C25  109.16  3.000
 VJV  H2   C30  C25  111.10  3.000
 VJV  C29  C30  C25  110.18  3.000
 VJV  H5   C29  H4   106.61  3.000
 VJV  H5   C29  N4   108.64  3.000
 VJV  H4   C29  N4   111.61  3.000
 VJV  H5   C29  C30  109.82  3.000
 VJV  H4   C29  C30  108.96  3.000
 VJV  N4   C29  C30  111.10  3.000
 VJV  C27  N4   C28  111.59  3.000
 VJV  C28  N4   C29  111.40  3.000
 VJV  C27  N4   C29  111.52  3.000
 VJV  H9   C28  H8   107.48  3.000
 VJV  H9   C28  H7   107.58  3.000
 VJV  H8   C28  H7   107.79  3.000
 VJV  H9   C28  N4   113.33  3.000
 VJV  H8   C28  N4   110.26  3.000
 VJV  H7   C28  N4   110.20  3.000
 VJV  H11  C27  H10  106.54  3.000
 VJV  H11  C27  C26  109.26  3.000
 VJV  H10  C27  C26  109.72  3.000
 VJV  H11  C27  N4   111.46  3.000
 VJV  H10  C27  N4   108.61  3.000
 VJV  C26  C27  N4   111.14  3.000
 VJV  H13  C26  H12  106.92  3.000
 VJV  H13  C26  C27  109.88  3.000
 VJV  H12  C26  C27  109.19  3.000
 VJV  H13  C26  C25  112.06  3.000
 VJV  H12  C26  C25  108.64  3.000
 VJV  C27  C26  C25  110.06  3.000
 VJV  H15  C24  H14  114.51  3.000
 VJV  H15  C24  C25  118.10  3.000
 VJV  H14  C24  C25  118.79  3.000
 VJV  H15  C24  C23  116.78  3.000
 VJV  H14  C24  C23  117.23  3.000
 VJV  C25  C24  C23   61.21  3.000
 VJV  H16  N3   C8   118.06  3.000
 VJV  H16  N3   C22  119.24  3.000
 VJV  C8   N3   C22  121.77  3.000
 VJV  H17  C8   C9   108.23  3.000
 VJV  H17  C8   C7   108.28  3.000
 VJV  C9   C8   C7   111.35  3.000
 VJV  H17  C8   N3   108.60  3.000
 VJV  C7   C8   N3   109.52  3.000
 VJV  C9   C8   N3   110.77  3.000
 VJV  H19  C7   H18  106.94  3.000
 VJV  H19  C7   C6   109.90  3.000
 VJV  H18  C7   C6   109.41  3.000
 VJV  H19  C7   C8   109.14  3.000
 VJV  H18  C7   C8   108.18  3.000
 VJV  C6   C7   C8   113.07  3.000
 VJV  H21  C6   H20  106.28  3.000
 VJV  H21  C6   C5   109.57  3.000
 VJV  H20  C6   C5   108.89  3.000
 VJV  H21  C6   C7   109.31  3.000
 VJV  H20  C6   C7   110.11  3.000
 VJV  C5   C6   C7   112.50  3.000
 VJV  H23  C5   H22  106.18  3.000
 VJV  H23  C5   C4   109.62  3.000
 VJV  H22  C5   C4   109.37  3.000
 VJV  H23  C5   C6   109.23  3.000
 VJV  H22  C5   C6   109.58  3.000
 VJV  C4   C5   C6   112.66  3.000
 VJV  H25  C4   H24  106.47  3.000
 VJV  H25  C4   C3   110.13  3.000
 VJV  H24  C4   C3   110.11  3.000
 VJV  H25  C4   C5   109.01  3.000
 VJV  H24  C4   C5   108.87  3.000
 VJV  C3   C4   C5   112.08  3.000
 VJV  H27  C3   H26  105.39  3.000
 VJV  H27  C3   C2   109.41  3.000
 VJV  H26  C3   C2   108.10  3.000
 VJV  H27  C3   C4   108.92  3.000
 VJV  H26  C3   C4   109.52  3.000
 VJV  C2   C3   C4   115.06  3.000
 VJV  C1   C2   O    109.46  3.000
 VJV  C1   C2   O1   110.69  3.000
 VJV  O    C2   O1   102.49  3.000
 VJV  C1   C2   C3   111.56  3.000
 VJV  O1   C2   C3   111.50  3.000
 VJV  O    C2   C3   110.78  3.000
 VJV  H28  O1   C2   109.04  3.000
 VJV  H29  O    C2   108.54  3.000
 VJV  H31  C1   H30  106.57  3.000
 VJV  H31  C1   C    109.16  3.000
 VJV  H30  C1   C    109.21  3.000
 VJV  H31  C1   C2   108.61  3.000
 VJV  H30  C1   C2   107.69  3.000
 VJV  C    C1   C2   115.25  3.000
 VJV  H34  C    H33  107.89  3.000
 VJV  H34  C    H32  107.13  3.000
 VJV  H33  C    H32  107.14  3.000
 VJV  H34  C    C1   111.74  3.000
 VJV  H33  C    C1   112.39  3.000
 VJV  H32  C    C1   110.31  3.000
 VJV  N    C9   N2   110.88  3.000
 VJV  N    C9   C8   125.26  3.000
 VJV  N2   C9   C8   123.85  3.000
 VJV  H35  N2   C21  125.76  3.000
 VJV  H35  N2   C9   126.15  3.000
 VJV  C21  N2   C9   108.08  3.000
 VJV  H36  C21  C10  132.74  3.000
 VJV  H36  C21  N2   121.97  3.000
 VJV  C10  C21  N2   105.29  3.000
 VJV  C11  C10  N    121.86  3.000
 VJV  C11  C10  C21  128.75  3.000
 VJV  N    C10  C21  109.38  3.000
 VJV  C10  N    C9   106.36  3.000
 VJV  C12  C11  C20  118.44  3.000
 VJV  C20  C11  C10  120.86  3.000
 VJV  C12  C11  C10  120.71  3.000
 VJV  H38  C20  C19  118.82  3.000
 VJV  H38  C20  C11  120.03  3.000
 VJV  C19  C20  C11  121.14  3.000
 VJV  C18  C19  C14  117.02  3.000
 VJV  C18  C19  C20  122.98  3.000
 VJV  C14  C19  C20  120.01  3.000
 VJV  N1   C14  C13  119.02  3.000
 VJV  N1   C14  C19  122.72  3.000
 VJV  C13  C14  C19  118.26  3.000
 VJV  H39  C13  C12  120.68  3.000
 VJV  H39  C13  C14  118.64  3.000
 VJV  C12  C13  C14  120.69  3.000
 VJV  H40  C12  C13  118.87  3.000
 VJV  H40  C12  C11  119.67  3.000
 VJV  C13  C12  C11  121.46  3.000
 VJV  H41  C18  C17  120.97  3.000
 VJV  H41  C18  C19  119.66  3.000
 VJV  C17  C18  C19  119.37  3.000
 VJV  H42  C17  C15  119.52  3.000
 VJV  H42  C17  C18  120.95  3.000
 VJV  C15  C17  C18  119.53  3.000
 VJV  C16  C15  N1   118.38  3.000
 VJV  C16  C15  C17  119.36  3.000
 VJV  N1   C15  C17  122.26  3.000
 VJV  C15  N1   C14  119.11  3.000
 VJV  H45  C16  H44  106.83  3.000
 VJV  H45  C16  H43  108.51  3.000
 VJV  H44  C16  H43  108.59  3.000
 VJV  H45  C16  C15  110.85  3.000
 VJV  H44  C16  C15  110.96  3.000
 VJV  H43  C16  C15  110.95  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
 VJV  CONST_01  C10  C21  N2   C9      0.00   0.0  0
 VJV  CONST_02  C21  C10  N    C9      0.00   0.0  0
 VJV  CONST_03  C11  C10  N    C9    180.00   0.0  0
 VJV  CONST_04  C10  N    C9   N2      0.00   0.0  0
 VJV  CONST_05  N    C10  C21  N2      0.00   0.0  0
 VJV  CONST_06  C11  C10  C21  N2    180.00   0.0  0
 VJV  CONST_07  N    C9   N2   C21     0.00   0.0  0
 VJV  CONST_08  C12  C11  C10  C21     0.00   0.0  0
 VJV  CONST_09  C20  C11  C10  C21   180.00   0.0  0
 VJV  CONST_10  C13  C12  C11  C10   180.00   0.0  0
 VJV  CONST_11  C19  C20  C11  C10   180.00   0.0  0
 VJV  CONST_12  C12  C11  C10  N     180.00   0.0  0
 VJV  CONST_13  C20  C11  C10  N       0.00   0.0  0
 VJV  CONST_14  C14  C13  C12  C11     0.00   0.0  0
 VJV  CONST_15  C14  C19  C20  C11     0.00   0.0  0
 VJV  CONST_16  C18  C19  C20  C11   180.00   0.0  0
 VJV  CONST_17  C13  C12  C11  C20     0.00   0.0  0
 VJV  CONST_18  C13  C14  C19  C20     0.00   0.0  0
 VJV  CONST_19  N1   C14  C19  C20   180.00   0.0  0
 VJV  CONST_20  C17  C18  C19  C20   180.00   0.0  0
 VJV  CONST_21  C12  C11  C20  C19     0.00   0.0  0
 VJV  CONST_22  C12  C13  C14  C19     0.00   0.0  0
 VJV  CONST_23  C15  N1   C14  C19     0.00   0.0  0
 VJV  CONST_24  C15  C17  C18  C19     0.00   0.0  0
 VJV  CONST_25  C17  C18  C19  C14     0.00   0.0  0
 VJV  CONST_26  C17  C15  N1   C14     0.00   0.0  0
 VJV  CONST_27  C18  C19  C14  C13   180.00   0.0  0
 VJV  CONST_28  C15  N1   C14  C13   180.00   0.0  0
 VJV  CONST_29  N1   C14  C13  C12   180.00   0.0  0
 VJV  CONST_30  N1   C14  C19  C18     0.00   0.0  0
 VJV  CONST_31  N1   C15  C17  C18     0.00   0.0  0
 VJV  CONST_32  C21  N2   C9   C8    180.00   0.0  0
 VJV  CONST_33  C10  N    C9   C8    180.00   0.0  0
 VJV  CONST_34  C16  C15  N1   C14   180.00   0.0  0
 VJV  CONST_35  C16  C15  C17  C18   180.00   0.0  0
 VJV  CONST_36  H36  C21  N2   C9    180.00   0.0  0
 VJV  CONST_37  H35  N2   C21  C10   180.00   0.0  0
 VJV  CONST_38  H40  C12  C11  C10     0.00   0.0  0
 VJV  CONST_39  H38  C20  C11  C10     0.00   0.0  0
 VJV  CONST_40  H39  C13  C12  C11   180.00   0.0  0
 VJV  CONST_41  H41  C18  C19  C20     0.00   0.0  0
 VJV  CONST_42  H42  C17  C18  C19   180.00   0.0  0
 VJV  CONST_43  C8   N3   C22  C23   180.00   0.0  0
 VJV  CONST_44  H16  N3   C22  C23     0.00   0.0  0
 VJV  CONST_45  C8   N3   C22  O2      0.00   0.0  0
 VJV  Var_01    C26  C25  C24  C23  -109.60  30.0  3
 VJV  Var_02    C27  C26  C25  C23    85.62  30.0  1
 VJV  Var_03    C29  C30  C25  C23   -87.83  30.0  1
 VJV  Var_04    N4   C27  C26  C25    56.35  30.0  1
 VJV  Var_05    N4   C29  C30  C25   -56.21  30.0  1
 VJV  Var_06    C27  N4   C29  C30    59.15  30.0  1
 VJV  Var_07    C26  C27  N4   C29   -59.26  30.0  1
 VJV  Var_08    C25  C24  C23  C22   110.56  30.0  1
 VJV  Var_09    H7   C28  N4   C29    59.08  30.0  3
 VJV  Var_10    H43  C16  C15  C17  -178.75  30.0  2
 VJV  Var_11    C5   C6   C7   C8    177.99  30.0  1
 VJV  Var_12    C4   C5   C6   C7   -178.16  30.0  3
 VJV  Var_13    C3   C4   C5   C6   -177.14  30.0  1
 VJV  Var_14    C2   C3   C4   C5   -175.64  30.0  3
 VJV  Var_15    O    C2   C3   C4     57.28  30.0  1
 VJV  Var_16    C    C1   C2   C3     64.08  30.0  3
 VJV  Var_17    H32  C    C1   C2    176.55  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 VJV  chir_02  C8   N3   C9   C7   positiv
 VJV  chir_03  C23  C24  C22  C25  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
 VJV  plan-1  C8   0.020
 VJV  plan-1  C9   0.020
 VJV  plan-1  N2   0.020
 VJV  plan-1  C21  0.020
 VJV  plan-1  C10  0.020
 VJV  plan-1  N    0.020
 VJV  plan-1  C11  0.020
 VJV  plan-1  H35  0.020
 VJV  plan-1  H36  0.020
 VJV  plan-2  O2   0.020
 VJV  plan-2  C22  0.020
 VJV  plan-2  C23  0.020
 VJV  plan-2  N3   0.020
 VJV  plan-2  C8   0.020
 VJV  plan-2  H16  0.020
 VJV  plan-3  C10  0.020
 VJV  plan-3  C11  0.020
 VJV  plan-3  C20  0.020
 VJV  plan-3  C19  0.020
 VJV  plan-3  C14  0.020
 VJV  plan-3  C13  0.020
 VJV  plan-3  C12  0.020
 VJV  plan-3  C18  0.020
 VJV  plan-3  C17  0.020
 VJV  plan-3  C15  0.020
 VJV  plan-3  N1   0.020
 VJV  plan-3  C16  0.020
 VJV  plan-3  H38  0.020
 VJV  plan-3  H39  0.020
 VJV  plan-3  H40  0.020
 VJV  plan-3  H41  0.020
 VJV  plan-3  H42  0.020

