# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 15:34:57 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)C
#
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
 VNK  VNK  N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide  ligand  88  36  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_VNK
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
 VNK  C27  C  CH2   0  -0.558   -5.3630  -0.0506  -0.7062
 VNK  C1   C  C     0   0.560   -4.0157  -0.4223  -0.1344
 VNK  O1   O  O     0  -0.498   -3.4402   0.2882   0.6804
 VNK  C28  C  CH2   0  -0.419   -6.4390  -0.0259   0.3791
 VNK  C29  C  CH2   0  -0.409   -7.7898   0.4374  -0.1488
 VNK  C30  C  CH2   0  -0.420   -8.8773   0.4291   0.9185
 VNK  C31  C  CH3   0  -0.663  -10.2203   0.9228   0.3992
 VNK  N1   N  NH1   0  -0.636   -3.4992  -1.5932  -0.5456
 VNK  C2   C  CH1   0  -0.152   -2.2075  -2.0550  -0.1004
 VNK  C5   C  C     0   0.557   -1.1187  -1.1839  -0.7278
 VNK  O3   O  O     0  -0.487   -1.1363  -0.9236  -1.9208
 VNK  C3   C  CH1   0  -0.277   -2.0074  -3.5321  -0.4772
 VNK  C26  C  CH3   0  -0.665   -0.6141  -4.0163  -0.0874
 VNK  C4   C  CH3   0  -0.654   -3.0693  -4.4020   0.1903
 VNK  C10  C  C     0   0.573    2.2265  -0.5380   0.3664
 VNK  C9   C  C     0   0.580   -0.6159   3.5776  -0.0594
 VNK  N2   N  NH1   0  -0.623   -0.1632  -0.7698   0.1172
 VNK  O7   O  O     0  -0.509    0.3025   4.2017   0.4602
 VNK  N5   N  NT    0  -0.451   -1.8034   4.1562  -0.3392
 VNK  C24  C  CH3   0  -0.523   -2.9064   3.5099  -1.0172
 VNK  C25  C  CH3   0  -0.522   -2.0305   5.5504  -0.0234
 VNK  C6   C  CH1   0  -0.233    0.9663   0.0332  -0.2775
 VNK  C7   C  CH2   0  -0.396    0.8176   1.5041   0.1394
 VNK  N3   N  NH1   0  -0.642    3.3344  -0.4101  -0.3769
 VNK  C11  C  CH1   0  -0.127    4.6636  -0.8411   0.0209
 VNK  C12  C  CH2   0  -0.387    5.1471  -1.9209  -0.9502
 VNK  C13  C  CH1   0  -0.255    6.5201  -2.5246  -0.6476
 VNK  C15  C  CH3   0  -0.662    6.6025  -3.0891   0.7676
 VNK  C14  C  CH3   0  -0.648    6.8399  -3.6051  -1.6763
 VNK  C16  C  CH1   0   0.073    5.6155   0.3639   0.1092
 VNK  O6   O  OH1   0  -0.670    5.7939   0.9399  -1.1707
 VNK  C17  C  CH1   0  -0.280    5.2141   1.4087   1.1575
 VNK  C23  C  CH3   0  -0.678    5.1337   0.8041   2.5577
 VNK  C18  C  CH3   0  -0.647    6.2006   2.5757   1.1613
 VNK  H22  H  HCH2  0   0.256   -5.2714   0.9432  -1.1535
 VNK  H23  H  HCH2  0   0.247   -5.6591  -0.7326  -1.5070
 VNK  H24  H  HCH2  0   0.225   -6.5376  -1.0269   0.8109
 VNK  H25  H  HCH2  0   0.227   -6.1201   0.6330   1.1909
 VNK  H26  H  HCH2  0   0.212   -7.6906   1.4485  -0.5589
 VNK  H27  H  HCH2  0   0.212   -8.0974  -0.2002  -0.9848
 VNK  H28  H  HCH2  0   0.212   -8.9877  -0.5855   1.3132
 VNK  H29  H  HCH2  0   0.212   -8.5596   1.0487   1.7629
 VNK  H30  H  HCH3  0   0.216  -10.1518   1.9517   0.0411
 VNK  H31  H  HCH3  0   0.216  -10.5716   0.3091  -0.4324
 VNK  H32  H  HCH3  0   0.227  -10.9849   0.8941   1.1760
 VNK  H21  H  HNH1  0   0.402   -3.9676  -2.1065  -1.2747
 VNK  H13  H  HCH1  0   0.261   -2.1641  -1.9757   0.9911
 VNK  H14  H  HCH1  0   0.241   -2.1116  -3.6185  -1.5649
 VNK  H15  H  HCH3  0   0.224   -0.4372  -3.8837   0.9823
 VNK  H16  H  HCH3  0   0.241   -0.5137  -5.0793  -0.3071
 VNK  H17  H  HCH3  0   0.239    0.1801  -3.4984  -0.6244
 VNK  H18  H  HCH3  0   0.233   -4.0829  -4.1357  -0.1086
 VNK  H19  H  HCH3  0   0.237   -2.9184  -5.4502  -0.0699
 VNK  H20  H  HCH3  0   0.223   -3.0089  -4.3171   1.2776
 VNK  H7   H  HCH2  0   0.286   -1.3204   1.5560  -0.0137
 VNK  H8   H  HCH2  0   0.270   -0.4992   1.9914  -1.4935
 VNK  H12  H  HNH1  0   0.397   -0.2398  -1.0061   1.0946
 VNK  H4   H  HCH3  0   0.240   -3.7781   3.4492  -0.3625
 VNK  H5   H  HCH3  0   0.242   -3.1868   4.0805  -1.9043
 VNK  H6   H  HCH3  0   0.264   -2.6598   2.5042  -1.3366
 VNK  H1   H  HCH3  0   0.237   -1.9231   6.1825  -0.9084
 VNK  H2   H  HCH3  0   0.239   -3.0451   5.6733   0.3564
 VNK  H3   H  HCH3  0   0.254   -1.3360   5.8956   0.7357
 VNK  H11  H  HCH1  0   0.278    1.0450  -0.0222  -1.3647
 VNK  H9   H  HCH2  0   0.244    1.6886   2.0520  -0.2247
 VNK  H10  H  HCH2  0   0.241    0.8314   1.5728   1.2301
 VNK  H33  H  HNH1  0   0.399    3.2189  -0.1057  -1.3318
 VNK  H34  H  HCH1  0   0.261    4.5667  -1.2856   1.0109
 VNK  H35  H  HCH2  0   0.226    4.4050  -2.7266  -0.9420
 VNK  H36  H  HCH2  0   0.224    5.1507  -1.5186  -1.9681
 VNK  H37  H  HCH1  0   0.223    7.2811  -1.7432  -0.7483
 VNK  H38  H  HCH3  0   0.217    5.8317  -3.8468   0.9313
 VNK  H39  H  HCH3  0   0.231    7.5718  -3.5586   0.9430
 VNK  H40  H  HCH3  0   0.224    6.4751  -2.3193   1.5312
 VNK  H41  H  HCH3  0   0.225    6.8216  -3.2049  -2.6918
 VNK  H42  H  HCH3  0   0.226    7.8292  -4.0327  -1.5056
 VNK  H43  H  HCH3  0   0.214    6.1136  -4.4201  -1.6284
 VNK  H44  H  HCH1  0   0.225    6.6013  -0.0201   0.3960
 VNK  H45  H  HOH1  0   0.441    5.0369   1.5031  -1.3640
 VNK  H46  H  HCH1  0   0.220    4.2218   1.7994   0.8944
 VNK  H47  H  HCH3  0   0.239    4.3373   0.0689   2.6598
 VNK  H48  H  HCH3  0   0.218    6.0771   0.3241   2.8315
 VNK  H49  H  HCH3  0   0.234    4.9439   1.5857   3.2950
 VNK  H50  H  HCH3  0   0.228    6.2594   3.0808   0.1980
 VNK  H51  H  HCH3  0   0.227    5.9065   3.3202   1.9025
 VNK  H52  H  HCH3  0   0.214    7.2055   2.2332   1.4213
 VNK  O2   O  O     0  -0.488    2.1943  -1.0193   1.4895
 VNK  C8   C  CH2   0  -0.636   -0.4652   2.1089  -0.4056

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
 VNK  C17  C16  single  1.533  0.020  1.533
 VNK  C17  C23  single  1.527  0.020  1.527
 VNK  C17  C18  single  1.528  0.020  1.528
 VNK  C16  O6   single  1.415  0.020  1.415
 VNK  C16  C11  single  1.538  0.020  1.538
 VNK  C12  C13  single  1.530  0.020  1.530
 VNK  C12  C11  single  1.531  0.020  1.531
 VNK  C13  C14  single  1.526  0.020  1.526
 VNK  C13  C15  single  1.526  0.020  1.526
 VNK  C11  N3   single  1.453  0.020  1.453
 VNK  N3   C10  single  1.340  0.020  1.340
 VNK  C10  O2   double  1.222  0.020  1.222
 VNK  C10  C6   single  1.526  0.020  1.526
 VNK  C24  N5   single  1.447  0.020  1.447
 VNK  C7   C6   single  1.536  0.020  1.536
 VNK  C7   C8   single  1.519  0.020  1.519
 VNK  C6   N2   single  1.441  0.020  1.441
 VNK  N5   C9   single  1.350  0.020  1.350
 VNK  N5   C25  single  1.447  0.020  1.447
 VNK  C9   C8   single  1.516  0.020  1.516
 VNK  C9   O7   double  1.226  0.020  1.226
 VNK  N2   C5   single  1.341  0.020  1.341
 VNK  C26  C3   single  1.526  0.020  1.526
 VNK  O3   C5   double  1.221  0.020  1.221
 VNK  C5   C2   single  1.529  0.020  1.529
 VNK  C3   C2   single  1.537  0.020  1.537
 VNK  C3   C4   single  1.526  0.020  1.526
 VNK  C2   N1   single  1.442  0.020  1.442
 VNK  N1   C1   single  1.344  0.020  1.344
 VNK  O1   C1   double  1.225  0.020  1.225
 VNK  C1   C27  single  1.510  0.020  1.510
 VNK  C27  C28  single  1.528  0.020  1.528
 VNK  C28  C29  single  1.522  0.020  1.522
 VNK  C29  C30  single  1.524  0.020  1.524
 VNK  C30  C31  single  1.522  0.020  1.522
 VNK  C25  H1   single  0.970  0.020  1.090
 VNK  C25  H2   single  0.970  0.020  1.090
 VNK  C25  H3   single  0.970  0.020  1.090
 VNK  C24  H4   single  0.970  0.020  1.090
 VNK  C24  H5   single  0.970  0.020  1.090
 VNK  C24  H6   single  0.970  0.020  1.090
 VNK  C8   H7   single  0.970  0.020  1.090
 VNK  C8   H8   single  0.970  0.020  1.090
 VNK  C7   H9   single  0.970  0.020  1.090
 VNK  C7   H10  single  0.970  0.020  1.090
 VNK  C6   H11  single  0.970  0.020  1.090
 VNK  N2   H12  single  0.860  0.020  1.020
 VNK  C2   H13  single  0.970  0.020  1.090
 VNK  C3   H14  single  0.970  0.020  1.090
 VNK  C26  H15  single  0.970  0.020  1.090
 VNK  C26  H16  single  0.970  0.020  1.090
 VNK  C26  H17  single  0.970  0.020  1.090
 VNK  C4   H18  single  0.970  0.020  1.090
 VNK  C4   H19  single  0.970  0.020  1.090
 VNK  C4   H20  single  0.970  0.020  1.090
 VNK  N1   H21  single  0.860  0.020  1.020
 VNK  C27  H22  single  0.970  0.020  1.090
 VNK  C27  H23  single  0.970  0.020  1.090
 VNK  C28  H24  single  0.970  0.020  1.090
 VNK  C28  H25  single  0.970  0.020  1.090
 VNK  C29  H26  single  0.970  0.020  1.090
 VNK  C29  H27  single  0.970  0.020  1.090
 VNK  C30  H28  single  0.970  0.020  1.090
 VNK  C30  H29  single  0.970  0.020  1.090
 VNK  C31  H30  single  0.970  0.020  1.090
 VNK  C31  H31  single  0.970  0.020  1.090
 VNK  C31  H32  single  0.970  0.020  1.090
 VNK  N3   H33  single  0.860  0.020  1.020
 VNK  C11  H34  single  0.970  0.020  1.090
 VNK  C12  H35  single  0.970  0.020  1.090
 VNK  C12  H36  single  0.970  0.020  1.090
 VNK  C13  H37  single  0.970  0.020  1.090
 VNK  C15  H38  single  0.970  0.020  1.090
 VNK  C15  H39  single  0.970  0.020  1.090
 VNK  C15  H40  single  0.970  0.020  1.090
 VNK  C14  H41  single  0.970  0.020  1.090
 VNK  C14  H42  single  0.970  0.020  1.090
 VNK  C14  H43  single  0.970  0.020  1.090
 VNK  C16  H44  single  0.970  0.020  1.090
 VNK  O6   H45  single  0.850  0.020  0.980
 VNK  C17  H46  single  0.970  0.020  1.090
 VNK  C23  H47  single  0.970  0.020  1.090
 VNK  C23  H48  single  0.970  0.020  1.090
 VNK  C23  H49  single  0.970  0.020  1.090
 VNK  C18  H50  single  0.970  0.020  1.090
 VNK  C18  H51  single  0.970  0.020  1.090
 VNK  C18  H52  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
 VNK  H23  C27  H22  106.86  3.000
 VNK  H23  C27  C28  109.86  3.000
 VNK  H22  C27  C28  109.55  3.000
 VNK  H23  C27  C1   111.45  3.000
 VNK  H22  C27  C1   107.68  3.000
 VNK  C28  C27  C1   111.30  3.000
 VNK  N1   C1   O1   121.89  3.000
 VNK  O1   C1   C27  121.90  3.000
 VNK  N1   C1   C27  116.19  3.000
 VNK  H25  C28  H24  106.53  3.000
 VNK  H25  C28  C29  109.44  3.000
 VNK  H24  C28  C29  109.58  3.000
 VNK  H25  C28  C27  109.37  3.000
 VNK  H24  C28  C27  109.19  3.000
 VNK  C29  C28  C27  112.54  3.000
 VNK  H27  C29  H26  106.07  3.000
 VNK  H27  C29  C30  109.32  3.000
 VNK  H26  C29  C30  109.38  3.000
 VNK  H27  C29  C28  109.67  3.000
 VNK  H26  C29  C28  109.29  3.000
 VNK  C30  C29  C28  112.88  3.000
 VNK  H29  C30  H28  106.01  3.000
 VNK  H29  C30  C31  109.62  3.000
 VNK  H28  C30  C31  109.56  3.000
 VNK  H29  C30  C29  109.28  3.000
 VNK  H28  C30  C29  109.25  3.000
 VNK  C31  C30  C29  112.89  3.000
 VNK  H32  C31  H31  107.59  3.000
 VNK  H32  C31  H30  107.61  3.000
 VNK  H31  C31  H30  107.47  3.000
 VNK  H32  C31  C30  111.54  3.000
 VNK  H31  C31  C30  111.19  3.000
 VNK  H30  C31  C30  111.24  3.000
 VNK  H21  N1   C2   118.47  3.000
 VNK  H21  N1   C1   119.13  3.000
 VNK  C2   N1   C1   121.92  3.000
 VNK  H13  C2   C3   107.98  3.000
 VNK  H13  C2   C5   109.84  3.000
 VNK  C3   C2   C5   110.74  3.000
 VNK  H13  C2   N1   108.66  3.000
 VNK  C3   C2   N1   110.40  3.000
 VNK  C5   C2   N1   109.19  3.000
 VNK  N2   C5   O3   124.06  3.000
 VNK  O3   C5   C2   120.80  3.000
 VNK  N2   C5   C2   115.13  3.000
 VNK  H14  C3   C4   108.84  3.000
 VNK  H14  C3   C26  108.38  3.000
 VNK  C4   C3   C26  110.04  3.000
 VNK  H14  C3   C2   107.85  3.000
 VNK  C4   C3   C2   110.47  3.000
 VNK  C26  C3   C2   111.17  3.000
 VNK  H17  C26  H16  107.28  3.000
 VNK  H17  C26  H15  107.87  3.000
 VNK  H16  C26  H15  107.51  3.000
 VNK  H17  C26  C3   112.88  3.000
 VNK  H16  C26  C3   110.00  3.000
 VNK  H15  C26  C3   111.07  3.000
 VNK  H20  C4   H19  107.74  3.000
 VNK  H20  C4   H18  107.79  3.000
 VNK  H19  C4   H18  107.35  3.000
 VNK  H20  C4   C3   110.64  3.000
 VNK  H19  C4   C3   110.31  3.000
 VNK  H18  C4   C3   112.82  3.000
 VNK  N3   C10  O2   124.68  3.000
 VNK  O2   C10  C6   120.88  3.000
 VNK  N3   C10  C6   114.39  3.000
 VNK  N5   C9   O7   121.90  3.000
 VNK  O7   C9   C8   121.02  3.000
 VNK  N5   C9   C8   117.08  3.000
 VNK  H12  N2   C6   117.10  3.000
 VNK  H12  N2   C5   118.97  3.000
 VNK  C6   N2   C5   123.91  3.000
 VNK  C25  N5   C24  114.38  3.000
 VNK  C25  N5   C9   120.37  3.000
 VNK  C24  N5   C9   125.17  3.000
 VNK  H6   C24  H5   107.71  3.000
 VNK  H6   C24  H4   107.87  3.000
 VNK  H5   C24  H4   108.14  3.000
 VNK  H6   C24  N5   112.28  3.000
 VNK  H5   C24  N5   110.07  3.000
 VNK  H4   C24  N5   110.63  3.000
 VNK  H3   C25  H2   108.42  3.000
 VNK  H3   C25  H1   108.64  3.000
 VNK  H2   C25  H1   107.96  3.000
 VNK  H3   C25  N5   111.01  3.000
 VNK  H2   C25  N5   109.30  3.000
 VNK  H1   C25  N5   111.41  3.000
 VNK  H11  C6   C7   109.02  3.000
 VNK  H11  C6   N2   107.52  3.000
 VNK  C7   C6   N2   112.54  3.000
 VNK  H11  C6   C10  109.99  3.000
 VNK  N2   C6   C10  108.85  3.000
 VNK  C7   C6   C10  108.90  3.000
 VNK  H10  C7   H9   106.93  3.000
 VNK  H10  C7   C6   109.26  3.000
 VNK  H9   C7   C6   108.23  3.000
 VNK  H10  C7   C8   110.10  3.000
 VNK  H9   C7   C8   110.74  3.000
 VNK  C6   C7   C8   111.45  3.000
 VNK  H33  N3   C11  116.96  3.000
 VNK  H33  N3   C10  117.33  3.000
 VNK  C11  N3   C10  125.18  3.000
 VNK  H34  C11  C16  108.81  3.000
 VNK  H34  C11  C12  108.47  3.000
 VNK  C16  C11  C12  113.18  3.000
 VNK  H34  C11  N3   106.77  3.000
 VNK  C12  C11  N3   108.94  3.000
 VNK  C16  C11  N3   110.46  3.000
 VNK  H36  C12  H35  106.24  3.000
 VNK  H36  C12  C13  109.03  3.000
 VNK  H35  C12  C13  108.44  3.000
 VNK  H36  C12  C11  109.37  3.000
 VNK  H35  C12  C11  107.46  3.000
 VNK  C13  C12  C11  115.87  3.000
 VNK  H37  C13  C14  107.31  3.000
 VNK  H37  C13  C15  108.16  3.000
 VNK  C14  C13  C15  110.61  3.000
 VNK  H37  C13  C12  108.90  3.000
 VNK  C15  C13  C12  112.20  3.000
 VNK  C14  C13  C12  109.52  3.000
 VNK  H40  C15  H39  107.13  3.000
 VNK  H40  C15  H38  107.56  3.000
 VNK  H39  C15  H38  107.70  3.000
 VNK  H40  C15  C13  112.42  3.000
 VNK  H39  C15  C13  110.87  3.000
 VNK  H38  C15  C13  110.93  3.000
 VNK  H43  C14  H42  107.67  3.000
 VNK  H43  C14  H41  107.64  3.000
 VNK  H42  C14  H41  107.73  3.000
 VNK  H43  C14  C13  111.05  3.000
 VNK  H42  C14  C13  111.23  3.000
 VNK  H41  C14  C13  111.35  3.000
 VNK  H44  C16  C17  107.17  3.000
 VNK  H44  C16  O6   105.42  3.000
 VNK  C17  C16  O6   111.96  3.000
 VNK  H44  C16  C11  107.29  3.000
 VNK  O6   C16  C11  110.18  3.000
 VNK  C17  C16  C11  114.27  3.000
 VNK  H45  O6   C16  108.70  3.000
 VNK  H46  C17  C18  108.19  3.000
 VNK  H46  C17  C23  108.23  3.000
 VNK  C18  C17  C23  109.51  3.000
 VNK  H46  C17  C16  108.37  3.000
 VNK  C18  C17  C16  110.67  3.000
 VNK  C23  C17  C16  111.77  3.000
 VNK  H49  C23  H48  107.18  3.000
 VNK  H49  C23  H47  107.05  3.000
 VNK  H48  C23  H47  108.13  3.000
 VNK  H49  C23  C17  110.19  3.000
 VNK  H48  C23  C17  110.97  3.000
 VNK  H47  C23  C17  113.07  3.000
 VNK  H52  C18  H51  107.46  3.000
 VNK  H52  C18  H50  107.82  3.000
 VNK  H51  C18  H50  107.39  3.000
 VNK  H52  C18  C17  110.79  3.000
 VNK  H51  C18  C17  110.42  3.000
 VNK  H50  C18  C17  112.75  3.000
 VNK  H8   C8   H7   106.15  3.000
 VNK  H8   C8   C7   109.87  3.000
 VNK  H7   C8   C7   109.34  3.000
 VNK  H8   C8   C9   109.13  3.000
 VNK  H7   C8   C9   109.32  3.000
 VNK  C7   C8   C9   112.81  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
 VNK  CONST_01  C2   N1   C1   C27   180.00   0.0  0
 VNK  CONST_02  C2   N1   C1   O1      0.00   0.0  0
 VNK  CONST_03  C6   N2   C5   C2    180.00   0.0  0
 VNK  CONST_04  C6   N2   C5   O3      0.00   0.0  0
 VNK  CONST_05  C24  N5   C9   C8      0.00   0.0  0
 VNK  CONST_06  C25  N5   C9   C8    180.00   0.0  0
 VNK  CONST_07  C24  N5   C9   O7    180.00   0.0  0
 VNK  CONST_08  C25  N5   C9   O7      0.00   0.0  0
 VNK  CONST_09  C11  N3   C10  C6    180.00   0.0  0
 VNK  CONST_10  C11  N3   C10  O2      0.00   0.0  0
 VNK  CONST_11  H21  N1   C1   C27     0.00   0.0  0
 VNK  CONST_12  H12  N2   C5   C2      0.00   0.0  0
 VNK  CONST_13  H33  N3   C10  C6      0.00   0.0  0
 VNK  Var_01    C30  C29  C28  C27   178.45  30.0  3
 VNK  Var_02    C29  C28  C27  C1    176.11  30.0  3
 VNK  Var_03    C28  C27  C1   O1    -64.31  30.0  3
 VNK  Var_04    C31  C30  C29  C28   178.67  30.0  3
 VNK  Var_05    C6   C7   C8   C9   -177.67  30.0  2
 VNK  Var_06    C7   C8   C9   O7      8.36  30.0  3
 VNK  Var_07    C14  C13  C12  C11   178.45  30.0  3
 VNK  Var_08    H30  C31  C30  C29   -60.67  30.0  3
 VNK  Var_09    H15  C26  C3   C2     57.66  30.0  3
 VNK  Var_10    H18  C4   C3   C2     60.57  30.0  3
 VNK  Var_11    H4   C24  N5   C9    117.32  30.0  3
 VNK  Var_12    H1   C25  N5   C9    100.37  30.0  3
 VNK  Var_13    H41  C14  C13  C12    57.99  30.0  3
 VNK  Var_14    H38  C15  C13  C12    57.50  30.0  3
 VNK  Var_15    H47  C23  C17  C16   -65.83  30.0  3
 VNK  Var_16    H50  C18  C17  C16    59.40  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
 VNK  chir_01  C2   C5  C3   N1   positiv
 VNK  chir_02  C6   N2  C7   C10  negativ
 VNK  chir_03  C11  N3  C12  C16  negativ
 VNK  chir_04  C16  O6  C11  C17  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
 VNK  plan-1  C27  0.020
 VNK  plan-1  C1   0.020
 VNK  plan-1  O1   0.020
 VNK  plan-1  N1   0.020
 VNK  plan-1  C2   0.020
 VNK  plan-1  H21  0.020
 VNK  plan-2  C2   0.020
 VNK  plan-2  C5   0.020
 VNK  plan-2  O3   0.020
 VNK  plan-2  N2   0.020
 VNK  plan-2  C6   0.020
 VNK  plan-2  H12  0.020
 VNK  plan-3  C10  0.020
 VNK  plan-3  C6   0.020
 VNK  plan-3  N3   0.020
 VNK  plan-3  C11  0.020
 VNK  plan-3  H33  0.020
 VNK  plan-3  O2   0.020
 VNK  plan-4  C9   0.020
 VNK  plan-4  O7   0.020
 VNK  plan-4  N5   0.020
 VNK  plan-4  C24  0.020
 VNK  plan-4  C25  0.020
 VNK  plan-4  C8   0.020

