# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:20:42 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@@H](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(ccc24)C(O)=O
#
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
 6VN  6VN  '2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid'  ligand  64  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6VN
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
 6VN  C1   C  CR56  0   0.350  -2.3127   0.5616  -0.2118
 6VN  C2   C  CR16  0  -0.356  -2.4608   2.9742  -0.1777
 6VN  C3   C  CR16  0  -0.300  -3.6925   0.4190  -0.1956
 6VN  C4   C  CR6   0  -0.108  -3.8495   2.8461  -0.1612
 6VN  C8   C  CR6   0   0.159   5.0158   1.2826   0.0586
 6VN  C9   C  CR16  0  -0.300   4.7335  -0.0811  -0.0287
 6VN  C10  C  CR16  0  -0.323   3.9350   2.1541   0.0300
 6VN  C11  C  CR16  0  -0.350   3.4360  -0.5423  -0.1350
 6VN  C12  C  CR16  0  -0.295   2.6205   1.7131  -0.0786
 6VN  C13  C  CR6   0   0.349   2.3578   0.3479  -0.1599
 6VN  C15  C  CH2   0  -0.403  -0.9268  -2.4036   1.1134
 6VN  C16  C  CT    0  -0.102  -1.1958  -3.9130   1.2167
 6VN  C17  C  CH1   0  -0.135  -1.4724  -1.8019  -0.1808
 6VN  C18  C  CH2   0  -0.382  -0.7022  -4.5992  -0.0643
 6VN  C19  C  CH2   0  -0.422  -0.9630  -2.5185  -1.4287
 6VN  C20  C  CH1   0  -0.250  -1.2728  -4.0129  -1.3536
 6VN  C21  C  CH3   0  -0.654  -0.7287  -4.7388  -2.5767
 6VN  C24  C  CH3   0  -0.641   7.0121   1.4104   1.5661
 6VN  C25  C  CH3   0  -0.646   7.3318   1.2954  -0.9302
 6VN  C22  C  CH3   0  -0.654  -2.6849  -4.1850   1.4512
 6VN  N1   N  NR5   0  -0.607  -1.2869  -0.3524  -0.2358
 6VN  C5   C  CR16  0  -0.284  -4.4507   1.5776  -0.1697
 6VN  C7   C  C     0   0.532  -4.6526   4.0870  -0.1340
 6VN  O1   O  OH1   0  -0.599  -5.9621   3.8659  -0.1133
 6VN  O    O  O     0  -0.449  -4.1789   5.2005  -0.1303
 6VN  C    C  CR56  0   0.215  -1.6938   1.8230  -0.2024
 6VN  N    N  N     0  -0.537  -0.3298   1.6794  -0.2242
 6VN  C6   C  CR5   0   0.731  -0.1250   0.3897  -0.2408
 6VN  N2   N  NH1   0  -0.825   1.0855  -0.2178  -0.2607
 6VN  H1   H  HCR6  0   0.260  -1.9905   3.9485  -0.1704
 6VN  H2   H  HCR6  0   0.274  -4.1797  -0.5468  -0.2034
 6VN  H3   H  HCR6  0   0.249   5.5364  -0.8081  -0.0119
 6VN  H4   H  HCR6  0   0.247   4.1123   3.2217   0.0926
 6VN  H5   H  HCR6  0   0.260   3.2575  -1.6102  -0.1963
 6VN  H6   H  HCR6  0   0.285   1.8148   2.4287  -0.1001
 6VN  H7   H  HCH1  0   0.238   6.3963   2.8802   0.1477
 6VN  H8   H  HCH2  0   0.254  -1.3703  -1.8831   1.9673
 6VN  H9   H  HCH2  0   0.215   0.1538  -2.2432   1.1900
 6VN  H10  H  HCH1  0   0.271  -2.5554  -1.9316  -0.1736
 6VN  H11  H  HCH2  0   0.213   0.3922  -4.5190  -0.1058
 6VN  H12  H  HCH2  0   0.231  -0.9272  -5.6693  -0.0122
 6VN  H13  H  HCH2  0   0.259  -1.4220  -2.0739  -2.3151
 6VN  H14  H  HCH2  0   0.213   0.1199  -2.4033  -1.5546
 6VN  H15  H  HCH1  0   0.229  -2.3623  -4.1348  -1.3497
 6VN  H16  H  HCH3  0   0.230  -0.9660  -5.8031  -2.5397
 6VN  H17  H  HCH3  0   0.230  -1.1498  -4.3346  -3.4986
 6VN  H18  H  HCH3  0   0.217   0.3582  -4.6443  -2.6374
 6VN  H19  H  HCH3  0   0.229   6.3956   1.7959   2.3791
 6VN  H20  H  HCH3  0   0.218   7.0805   0.3268   1.6836
 6VN  H21  H  HCH3  0   0.228   8.0170   1.8186   1.6871
 6VN  H22  H  HCH3  0   0.218   7.4235   0.2075  -0.9260
 6VN  H23  H  HCH3  0   0.231   6.9454   1.5949  -1.9050
 6VN  H24  H  HCH3  0   0.229   8.3373   1.7073  -0.8281
 6VN  H25  H  HCH3  0   0.227  -0.7391  -3.9977   3.3434
 6VN  H26  H  HCH3  0   0.227  -0.5651  -5.5419   2.5088
 6VN  H27  H  HCH3  0   0.224   0.6557  -4.2849   2.3004
 6VN  H28  H  HCH3  0   0.228  -3.3262  -3.8241   0.6460
 6VN  H29  H  HCH3  0   0.232  -2.8656  -5.2569   1.5518
 6VN  H30  H  HCH3  0   0.230  -3.0203  -3.7043   2.3724
 6VN  H31  H  HCR6  0   0.264  -5.5270   1.4842  -0.1565
 6VN  H32  H  HOH1  0   0.485  -6.4364   4.7100  -0.0956
 6VN  H33  H  HNH1  0   0.407   1.0849  -1.2170  -0.3706
 6VN  C23  C  CH3   0  -0.640  -0.4159  -4.4644   2.4102
 6VN  C14  C  CH1   0  -0.326   6.4317   1.7874   0.2022

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
 6VN  C22  C16  single    1.532  0.020  1.532
 6VN  C21  C20  single    1.523  0.020  1.523
 6VN  C14  C25  single    1.528  0.020  1.528
 6VN  C14  C24  single    1.529  0.020  1.529
 6VN  C14  C8   single    1.510  0.020  1.510
 6VN  C18  C20  single    1.527  0.020  1.527
 6VN  C18  C16  single    1.535  0.020  1.535
 6VN  C9   C11  aromatic  1.381  0.020  1.381
 6VN  C9   C8   aromatic  1.395  0.020  1.395
 6VN  C20  C19  single    1.528  0.020  1.528
 6VN  C23  C16  single    1.529  0.020  1.529
 6VN  C16  C15  single    1.537  0.020  1.537
 6VN  C11  C13  aromatic  1.398  0.020  1.398
 6VN  C8   C10  aromatic  1.389  0.020  1.389
 6VN  C19  C17  single    1.526  0.020  1.526
 6VN  C15  C17  single    1.528  0.020  1.528
 6VN  C13  N2   single    1.396  0.020  1.396
 6VN  C13  C12  aromatic  1.393  0.020  1.393
 6VN  C10  C12  aromatic  1.391  0.020  1.391
 6VN  C17  N1   single    1.462  0.020  1.462
 6VN  N2   C6   single    1.355  0.020  1.355
 6VN  N1   C6   aromatic  1.379  0.020  1.379
 6VN  N1   C1   aromatic  1.374  0.020  1.374
 6VN  C6   N    aromatic  1.306  0.020  1.306
 6VN  C1   C3   aromatic  1.387  0.020  1.387
 6VN  C1   C    aromatic  1.405  0.020  1.405
 6VN  N    C    aromatic  1.372  0.020  1.372
 6VN  C3   C5   aromatic  1.385  0.020  1.385
 6VN  C    C2   aromatic  1.384  0.020  1.384
 6VN  C5   C4   aromatic  1.404  0.020  1.404
 6VN  C2   C4   aromatic  1.395  0.020  1.395
 6VN  C4   C7   single    1.478  0.020  1.478
 6VN  C7   O    double    1.210  0.020  1.210
 6VN  C7   O1   single    1.328  0.020  1.328
 6VN  C2   H1   single    0.930  0.020  1.080
 6VN  C3   H2   single    0.930  0.020  1.080
 6VN  C9   H3   single    0.930  0.020  1.080
 6VN  C10  H4   single    0.930  0.020  1.080
 6VN  C11  H5   single    0.930  0.020  1.080
 6VN  C12  H6   single    0.930  0.020  1.080
 6VN  C14  H7   single    0.970  0.020  1.090
 6VN  C15  H8   single    0.970  0.020  1.090
 6VN  C15  H9   single    0.970  0.020  1.090
 6VN  C17  H10  single    0.970  0.020  1.090
 6VN  C18  H11  single    0.970  0.020  1.090
 6VN  C18  H12  single    0.970  0.020  1.090
 6VN  C19  H13  single    0.970  0.020  1.090
 6VN  C19  H14  single    0.970  0.020  1.090
 6VN  C20  H15  single    0.970  0.020  1.090
 6VN  C21  H16  single    0.970  0.020  1.090
 6VN  C21  H17  single    0.970  0.020  1.090
 6VN  C21  H18  single    0.970  0.020  1.090
 6VN  C24  H19  single    0.970  0.020  1.090
 6VN  C24  H20  single    0.970  0.020  1.090
 6VN  C24  H21  single    0.970  0.020  1.090
 6VN  C25  H22  single    0.970  0.020  1.090
 6VN  C25  H23  single    0.970  0.020  1.090
 6VN  C25  H24  single    0.970  0.020  1.090
 6VN  C23  H25  single    0.970  0.020  1.090
 6VN  C23  H26  single    0.970  0.020  1.090
 6VN  C23  H27  single    0.970  0.020  1.090
 6VN  C22  H28  single    0.970  0.020  1.090
 6VN  C22  H29  single    0.970  0.020  1.090
 6VN  C22  H30  single    0.970  0.020  1.090
 6VN  C5   H31  single    0.930  0.020  1.080
 6VN  O1   H32  single    0.850  0.020  0.980
 6VN  N2   H33  single    0.860  0.020  1.020

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
 6VN  C    C1   N1   105.57  3.000
 6VN  C    C1   C3   122.03  3.000
 6VN  N1   C1   C3   132.40  3.000
 6VN  H1   C2   C    120.56  3.000
 6VN  H1   C2   C4   121.03  3.000
 6VN  C    C2   C4   118.41  3.000
 6VN  H2   C3   C5   120.03  3.000
 6VN  H2   C3   C1   122.66  3.000
 6VN  C5   C3   C1   117.30  3.000
 6VN  C7   C4   C5   121.74  3.000
 6VN  C7   C4   C2   117.64  3.000
 6VN  C5   C4   C2   120.62  3.000
 6VN  C14  C8   C10  121.46  3.000
 6VN  C10  C8   C9   117.04  3.000
 6VN  C14  C8   C9   121.49  3.000
 6VN  H3   C9   C11  118.25  3.000
 6VN  H3   C9   C8   120.33  3.000
 6VN  C11  C9   C8   121.42  3.000
 6VN  H4   C10  C12  118.12  3.000
 6VN  H4   C10  C8   119.32  3.000
 6VN  C12  C10  C8   122.56  3.000
 6VN  H5   C11  C13  119.93  3.000
 6VN  H5   C11  C9   119.20  3.000
 6VN  C13  C11  C9   120.87  3.000
 6VN  H6   C12  C13  120.57  3.000
 6VN  H6   C12  C10  119.84  3.000
 6VN  C13  C12  C10  119.58  3.000
 6VN  N2   C13  C12  124.99  3.000
 6VN  C12  C13  C11  118.53  3.000
 6VN  N2   C13  C11  116.49  3.000
 6VN  H9   C15  H8   106.00  3.000
 6VN  H9   C15  C17  110.72  3.000
 6VN  H8   C15  C17  109.21  3.000
 6VN  H9   C15  C16  108.18  3.000
 6VN  H8   C15  C16  110.12  3.000
 6VN  C17  C15  C16  112.41  3.000
 6VN  C22  C16  C23  108.20  3.000
 6VN  C23  C16  C18  109.05  3.000
 6VN  C22  C16  C18  111.16  3.000
 6VN  C23  C16  C15  108.51  3.000
 6VN  C18  C16  C15  109.07  3.000
 6VN  C22  C16  C15  110.79  3.000
 6VN  H10  C17  N1   104.13  3.000
 6VN  H10  C17  C19  106.31  3.000
 6VN  N1   C17  C19  113.10  3.000
 6VN  H10  C17  C15  107.58  3.000
 6VN  N1   C17  C15  112.14  3.000
 6VN  C19  C17  C15  112.85  3.000
 6VN  H12  C18  H11  106.14  3.000
 6VN  H12  C18  C20  109.80  3.000
 6VN  H11  C18  C20  108.21  3.000
 6VN  H12  C18  C16  109.34  3.000
 6VN  H11  C18  C16  108.62  3.000
 6VN  C20  C18  C16  114.39  3.000
 6VN  H14  C19  H13  106.20  3.000
 6VN  H14  C19  C20  107.99  3.000
 6VN  H13  C19  C20  110.65  3.000
 6VN  H14  C19  C17  111.97  3.000
 6VN  H13  C19  C17  109.38  3.000
 6VN  C20  C19  C17  110.57  3.000
 6VN  H15  C20  C21  107.75  3.000
 6VN  H15  C20  C19  108.09  3.000
 6VN  C21  C20  C19  110.75  3.000
 6VN  H15  C20  C18  109.01  3.000
 6VN  C19  C20  C18  109.95  3.000
 6VN  C21  C20  C18  111.20  3.000
 6VN  H18  C21  H17  107.75  3.000
 6VN  H18  C21  H16  107.61  3.000
 6VN  H17  C21  H16  107.83  3.000
 6VN  H18  C21  C20  111.03  3.000
 6VN  H17  C21  C20  111.35  3.000
 6VN  H16  C21  C20  111.11  3.000
 6VN  H21  C24  H20  107.55  3.000
 6VN  H21  C24  H19  107.79  3.000
 6VN  H20  C24  H19  107.81  3.000
 6VN  H21  C24  C14  110.86  3.000
 6VN  H20  C24  C14  111.37  3.000
 6VN  H19  C24  C14  111.29  3.000
 6VN  H24  C25  H23  107.85  3.000
 6VN  H24  C25  H22  107.36  3.000
 6VN  H23  C25  H22  107.87  3.000
 6VN  H24  C25  C14  110.60  3.000
 6VN  H23  C25  C14  111.43  3.000
 6VN  H22  C25  C14  111.56  3.000
 6VN  H30  C22  H29  107.68  3.000
 6VN  H30  C22  H28  107.25  3.000
 6VN  H29  C22  H28  107.19  3.000
 6VN  H30  C22  C16  110.46  3.000
 6VN  H29  C22  C16  110.45  3.000
 6VN  H28  C22  C16  113.57  3.000
 6VN  C6   N1   C17  129.84  3.000
 6VN  C6   N1   C1   105.73  3.000
 6VN  C17  N1   C1   124.33  3.000
 6VN  H31  C5   C4   120.31  3.000
 6VN  H31  C5   C3   118.25  3.000
 6VN  C4   C5   C3   121.44  3.000
 6VN  O    C7   O1   122.62  3.000
 6VN  O1   C7   C4   113.33  3.000
 6VN  O    C7   C4   124.04  3.000
 6VN  H32  O1   C7   109.76  3.000
 6VN  N    C    C2   129.69  3.000
 6VN  C2   C    C1   120.20  3.000
 6VN  N    C    C1   110.11  3.000
 6VN  C6   N    C    105.04  3.000
 6VN  N2   C6   N    125.68  3.000
 6VN  N    C6   N1   113.54  3.000
 6VN  N2   C6   N1   120.78  3.000
 6VN  H33  N2   C6   116.54  3.000
 6VN  H33  N2   C13  114.28  3.000
 6VN  C6   N2   C13  129.17  3.000
 6VN  H27  C23  H26  107.77  3.000
 6VN  H27  C23  H25  107.82  3.000
 6VN  H26  C23  H25  107.70  3.000
 6VN  H27  C23  C16  111.27  3.000
 6VN  H26  C23  C16  110.89  3.000
 6VN  H25  C23  C16  111.22  3.000
 6VN  H7   C14  C25  107.67  3.000
 6VN  H7   C14  C24  107.62  3.000
 6VN  C25  C14  C24  110.98  3.000
 6VN  H7   C14  C8   107.37  3.000
 6VN  C24  C14  C8   110.99  3.000
 6VN  C25  C14  C8   111.98  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
 6VN  CONST_01  N    C6   N1   C1      0.00   0.0  0
 6VN  CONST_02  C4   C5   C3   C1      0.00   0.0  0
 6VN  CONST_03  C6   N    C    C1      0.00   0.0  0
 6VN  CONST_04  C4   C2   C    C1      0.00   0.0  0
 6VN  CONST_05  N1   C1   C    C2    180.00   0.0  0
 6VN  CONST_06  C3   C1   C    C2      0.00   0.0  0
 6VN  CONST_07  C6   N    C    C2    180.00   0.0  0
 6VN  CONST_08  C3   C5   C4   C2      0.00   0.0  0
 6VN  CONST_09  C6   N1   C1   C3    180.00   0.0  0
 6VN  CONST_10  N    C    C1   C3    180.00   0.0  0
 6VN  CONST_11  N    C    C2   C4    180.00   0.0  0
 6VN  CONST_12  C13  C11  C9   C8      0.00   0.0  0
 6VN  CONST_13  C13  C12  C10  C8      0.00   0.0  0
 6VN  CONST_14  C12  C13  C11  C9      0.00   0.0  0
 6VN  CONST_15  C12  C10  C8   C9      0.00   0.0  0
 6VN  CONST_16  C11  C9   C8   C10     0.00   0.0  0
 6VN  CONST_17  C11  C13  C12  C10     0.00   0.0  0
 6VN  CONST_18  C    N    C6   N1      0.00   0.0  0
 6VN  CONST_19  C5   C3   C1   N1    180.00   0.0  0
 6VN  CONST_20  N    C    C1   N1      0.00   0.0  0
 6VN  CONST_21  C    C1   C3   C5      0.00   0.0  0
 6VN  CONST_22  C    C2   C4   C5      0.00   0.0  0
 6VN  CONST_23  C6   N1   C1   C       0.00   0.0  0
 6VN  CONST_24  C17  N1   C1   C3      0.00   0.0  0
 6VN  CONST_25  N    C6   N1   C17   180.00   0.0  0
 6VN  CONST_26  C    C1   N1   C17   180.00   0.0  0
 6VN  CONST_27  N2   C6   N1   C1    180.00   0.0  0
 6VN  CONST_28  C7   C4   C5   C3    180.00   0.0  0
 6VN  CONST_29  N2   C13  C11  C9    180.00   0.0  0
 6VN  CONST_30  N2   C13  C12  C10   180.00   0.0  0
 6VN  CONST_31  C14  C8   C9   C11   180.00   0.0  0
 6VN  CONST_32  C14  C8   C10  C12   180.00   0.0  0
 6VN  CONST_33  N2   C6   N1   C17     0.00   0.0  0
 6VN  CONST_34  C    C2   C4   C7    180.00   0.0  0
 6VN  CONST_35  N2   C6   N    C     180.00   0.0  0
 6VN  CONST_36  H31  C5   C3   C1    180.00   0.0  0
 6VN  CONST_37  H1   C2   C    C1    180.00   0.0  0
 6VN  CONST_38  H2   C3   C5   C4    180.00   0.0  0
 6VN  CONST_39  H5   C11  C9   C8    180.00   0.0  0
 6VN  CONST_40  H6   C12  C10  C8    180.00   0.0  0
 6VN  CONST_41  H4   C10  C8   C9    180.00   0.0  0
 6VN  CONST_42  H3   C9   C8   C10   180.00   0.0  0
 6VN  CONST_43  H32  O1   C7   C4    180.00   0.0  0
 6VN  Var_01    C20  C18  C16  C15   -54.21  30.0  1
 6VN  Var_02    C18  C16  C15  C17    51.77  30.0  1
 6VN  Var_03    C6   N2   C13  C11   176.45  30.0  2
 6VN  Var_04    N1   C6   N2   C13  -174.23  30.0  2
 6VN  Var_05    O    C7   C4   C2      0.29  30.0  2
 6VN  Var_06    C25  C14  C8   C9     56.42  30.0  2
 6VN  Var_07    H28  C22  C16  C15    61.15  30.0  3
 6VN  Var_08    H25  C23  C16  C15    61.24  30.0  3
 6VN  Var_09    H22  C25  C14  C8    -63.00  30.0  3
 6VN  Var_10    H19  C24  C14  C8    -57.22  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
 6VN  chir_01  C17  C19  C15  N1   negativ
 6VN  chir_02  C20  C19  C18  C21  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
 6VN  plan-1  C8   0.020
 6VN  plan-1  C9   0.020
 6VN  plan-1  C10  0.020
 6VN  plan-1  C11  0.020
 6VN  plan-1  C12  0.020
 6VN  plan-1  C13  0.020
 6VN  plan-1  N2   0.020
 6VN  plan-1  H3   0.020
 6VN  plan-1  H4   0.020
 6VN  plan-1  H5   0.020
 6VN  plan-1  H6   0.020
 6VN  plan-1  C14  0.020
 6VN  plan-2  C1   0.020
 6VN  plan-2  C2   0.020
 6VN  plan-2  C3   0.020
 6VN  plan-2  C4   0.020
 6VN  plan-2  C17  0.020
 6VN  plan-2  N1   0.020
 6VN  plan-2  C5   0.020
 6VN  plan-2  C7   0.020
 6VN  plan-2  C    0.020
 6VN  plan-2  N    0.020
 6VN  plan-2  C6   0.020
 6VN  plan-2  N2   0.020
 6VN  plan-2  H1   0.020
 6VN  plan-2  H2   0.020
 6VN  plan-2  H31  0.020
 6VN  plan-3  C4   0.020
 6VN  plan-3  C7   0.020
 6VN  plan-3  O1   0.020
 6VN  plan-3  O    0.020
 6VN  plan-3  H32  0.020

