# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 04:26:25 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: 3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)C2(CC2)c3ccc4OC(F)(F)Oc4c3)nc1c5cccc(c5)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
 VX8  VX8  "Lumacaftor"
  ligand  50  33  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VX8
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
 VX8  C1   C  CH3    0  -0.744  166.1464  167.7530  147.2924
 VX8  C10  C  CR16   0  -0.301  165.1441  164.4860  144.8806
 VX8  C11  C  CR6    0   0.453  162.1511  167.2255  145.9437
 VX8  C12  C  C      0   0.595  159.8033  167.7455  145.3744
 VX8  C13  C  CT     0  -0.218  158.6131  167.1597  144.6666
 VX8  C14  C  CR6    0   0.019  158.5577  165.6747  144.5129
 VX8  C15  C  CR16   0  -0.340  158.1111  164.9105  145.6021
 VX8  C16  C  CR56   0   0.318  158.0951  163.5542  145.4306
 VX8  C17  C  CR56   0   0.298  158.4961  162.9470  144.2590
 VX8  C18  C  CR16   0  -0.315  158.9393  163.6637  143.1796
 VX8  C19  C  CR16   0  -0.292  158.9623  165.0538  143.3354
 VX8  C2   C  CR6    0   0.018  164.7437  167.5800  146.7875
 VX8  C20  C  CR5    0   1.033  157.8503  161.3804  145.6640
 VX8  C21  C  CH2    0  -0.462  158.0405  168.0330  143.5719
 VX8  C22  C  CH2    0  -0.448  157.3113  167.8934  144.8568
 VX8  C23  C  CR16   0  -0.348  162.3948  168.1591  146.9473
 VX8  C24  C  CR16   0  -0.180  163.7046  168.3082  147.3608
 VX8  C3   C  CR6    0   0.176  164.3826  166.6827  145.7758
 VX8  C4   C  CR6    0   0.071  165.3704  165.8516  145.0478
 VX8  C5   C  CR16   0  -0.338  166.4974  166.4248  144.4652
 VX8  C6   C  CR6    0  -0.079  167.3972  165.6679  143.7204
 VX8  C7   C  C      0   0.397  168.6064  166.3297  143.0616
 VX8  C8   C  CR16   0  -0.301  167.1606  164.3034  143.5801
 VX8  C9   C  CR16   0  -0.231  166.0443  163.7159  144.1604
 VX8  F1   F  F      0  -0.291  156.6748  160.7513  145.5887
 VX8  F2   F  F      0  -0.288  158.6572  160.5786  146.3607
 VX8  N1   N  N      0  -0.458  163.1180  166.5114  145.3947
 VX8  O1   O  OC    -1  -0.585  168.7443  167.5521  143.2579
 VX8  O2   O  O      0  -0.586  169.3431  165.5880  142.3849
 VX8  O3   O  O      0  -0.458  159.7978  168.8805  145.8130
 VX8  O4   O  O      0  -0.492  158.3557  161.5942  144.4087
 VX8  O5   O  O      0  -0.493  157.7042  162.5800  146.3075
 VX8  H1   H  HCH3   0   0.251  166.7018  168.4875  146.7069
 VX8  H2   H  HCH3   0   0.252  166.1354  168.1065  148.3233
 VX8  H3   H  HCH3   0   0.248  166.7119  166.8225  147.2622
 VX8  H4   H  HCR6   0   0.245  164.2667  164.0273  145.3190
 VX8  H5   H  HCR6   0   0.288  157.7876  165.3776  146.5230
 VX8  H6   H  HCR6   0   0.290  159.2536  163.1916  142.2594
 VX8  H7   H  HCR6   0   0.275  159.3061  165.6617  142.5084
 VX8  H8   H  HCH2   0   0.269  158.5447  168.9677  143.3632
 VX8  H9   H  HCH2   0   0.267  157.6537  167.5251  142.6982
 VX8  H10  H  HCH2   0   0.266  157.2998  168.7334  145.5377
 VX8  H11  H  HCH2   0   0.267  156.4178  167.2826  144.8719
 VX8  H12  H  HCR6   0   0.276  161.6025  168.7251  147.4089
 VX8  H13  H  HCR6   0   0.264  163.9242  169.0014  148.1642
 VX8  H14  H  HCR6   0   0.241  166.6714  167.4885  144.5610
 VX8  H15  H  HCR6   0   0.242  167.8529  163.6991  143.0091
 VX8  H16  H  HCR6   0   0.247  165.8693  162.6536  144.0448
 VX8  H17  H  HNH1   0   0.413  160.8502  166.0558  144.9269
 VX8  N2   N  NH1    0  -0.731  160.8811  166.9204  145.4493

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
 VX8  O2   C7   deloc     1.245  0.020  1.245
 VX8  O1   C7   deloc     1.246  0.020  1.246
 VX8  C7   C6   single    1.528  0.020  1.528
 VX8  C18  C19  aromatic  1.399  0.020  1.399
 VX8  C18  C17  aromatic  1.369  0.020  1.369
 VX8  C19  C14  aromatic  1.391  0.020  1.391
 VX8  C6   C8   aromatic  1.392  0.020  1.392
 VX8  C6   C5   aromatic  1.392  0.020  1.392
 VX8  C21  C13  single    1.513  0.020  1.513
 VX8  C21  C22  single    1.484  0.020  1.484
 VX8  C8   C9   aromatic  1.389  0.020  1.389
 VX8  C17  O4   single    1.368  0.020  1.368
 VX8  C17  C16  aromatic  1.379  0.020  1.379
 VX8  O4   C20  single    1.370  0.020  1.370
 VX8  C5   C4   aromatic  1.392  0.020  1.392
 VX8  C9   C10  aromatic  1.386  0.020  1.386
 VX8  C14  C13  single    1.494  0.020  1.494
 VX8  C14  C15  aromatic  1.403  0.020  1.403
 VX8  C13  C22  single    1.506  0.020  1.506
 VX8  C13  C12  single    1.504  0.020  1.504
 VX8  F1   C20  single    1.335  0.020  1.335
 VX8  C4   C10  aromatic  1.394  0.020  1.394
 VX8  C4   C3   single    1.482  0.020  1.482
 VX8  C12  O3   double    1.217  0.020  1.217
 VX8  C12  N2   single    1.359  0.020  1.359
 VX8  C16  C15  aromatic  1.367  0.020  1.367
 VX8  C16  O5   single    1.368  0.020  1.368
 VX8  C20  F2   single    1.334  0.020  1.334
 VX8  C20  O5   single    1.369  0.020  1.369
 VX8  N1   C3   aromatic  1.332  0.020  1.332
 VX8  N1   C11  aromatic  1.321  0.020  1.321
 VX8  N2   C11  single    1.397  0.020  1.397
 VX8  C3   C2   aromatic  1.400  0.020  1.400
 VX8  C11  C23  aromatic  1.392  0.020  1.392
 VX8  C2   C1   single    1.501  0.020  1.501
 VX8  C2   C24  aromatic  1.392  0.020  1.392
 VX8  C23  C24  aromatic  1.382  0.020  1.382
 VX8  C1   H1   single    0.970  0.020  1.090
 VX8  C1   H2   single    0.970  0.020  1.090
 VX8  C1   H3   single    0.970  0.020  1.090
 VX8  C10  H4   single    0.930  0.020  1.080
 VX8  C15  H5   single    0.930  0.020  1.080
 VX8  C18  H6   single    0.930  0.020  1.080
 VX8  C19  H7   single    0.930  0.020  1.080
 VX8  C21  H8   single    0.970  0.020  1.090
 VX8  C21  H9   single    0.970  0.020  1.090
 VX8  C22  H10  single    0.970  0.020  1.090
 VX8  C22  H11  single    0.970  0.020  1.090
 VX8  C23  H12  single    0.930  0.020  1.080
 VX8  C24  H13  single    0.930  0.020  1.080
 VX8  C5   H14  single    0.930  0.020  1.080
 VX8  C8   H15  single    0.930  0.020  1.080
 VX8  C9   H16  single    0.930  0.020  1.080
 VX8  N2   H17  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
 VX8  H3   C1   H2   107.97  3.000
 VX8  H3   C1   H1   107.21  3.000
 VX8  H2   C1   H1   107.12  3.000
 VX8  H3   C1   C2   112.17  3.000
 VX8  H2   C1   C2   110.26  3.000
 VX8  H1   C1   C2   111.89  3.000
 VX8  H4   C10  C9   120.08  3.000
 VX8  H4   C10  C4   119.86  3.000
 VX8  C9   C10  C4   120.06  3.000
 VX8  N2   C11  N1   113.60  3.000
 VX8  N2   C11  C23  124.11  3.000
 VX8  N1   C11  C23  122.26  3.000
 VX8  O3   C12  N2   123.36  3.000
 VX8  N2   C12  C13  114.65  3.000
 VX8  O3   C12  C13  121.97  3.000
 VX8  C22  C13  C21   58.88  3.000
 VX8  C22  C13  C14  117.72  3.000
 VX8  C21  C13  C14  119.03  3.000
 VX8  C22  C13  C12  115.78  3.000
 VX8  C14  C13  C12  117.71  3.000
 VX8  C21  C13  C12  114.54  3.000
 VX8  C19  C14  C15  120.42  3.000
 VX8  C15  C14  C13  118.25  3.000
 VX8  C19  C14  C13  121.32  3.000
 VX8  H5   C15  C16  122.11  3.000
 VX8  H5   C15  C14  121.36  3.000
 VX8  C16  C15  C14  116.53  3.000
 VX8  O5   C16  C17  108.31  3.000
 VX8  O5   C16  C15  129.02  3.000
 VX8  C17  C16  C15  122.67  3.000
 VX8  O4   C17  C18  129.56  3.000
 VX8  O4   C17  C16  108.21  3.000
 VX8  C18  C17  C16  122.23  3.000
 VX8  H6   C18  C19  121.60  3.000
 VX8  H6   C18  C17  122.45  3.000
 VX8  C19  C18  C17  115.95  3.000
 VX8  H7   C19  C18  118.57  3.000
 VX8  H7   C19  C14  119.23  3.000
 VX8  C18  C19  C14  122.20  3.000
 VX8  C3   C2   C24  116.12  3.000
 VX8  C24  C2   C1   119.91  3.000
 VX8  C3   C2   C1   123.93  3.000
 VX8  O5   C20  O4   109.47  3.000
 VX8  O5   C20  F2   110.23  3.000
 VX8  O4   C20  F2   110.44  3.000
 VX8  O5   C20  F1   110.20  3.000
 VX8  F2   C20  F1   106.18  3.000
 VX8  O4   C20  F1   110.28  3.000
 VX8  H9   C21  H8   114.60  3.000
 VX8  H9   C21  C22  118.64  3.000
 VX8  H8   C21  C22  118.50  3.000
 VX8  H9   C21  C13  116.65  3.000
 VX8  H8   C21  C13  117.49  3.000
 VX8  C22  C21  C13   60.34  3.000
 VX8  H11  C22  H10  114.88  3.000
 VX8  H11  C22  C21  118.09  3.000
 VX8  H10  C22  C21  118.52  3.000
 VX8  H11  C22  C13  116.12  3.000
 VX8  H10  C22  C13  117.84  3.000
 VX8  C21  C22  C13   60.78  3.000
 VX8  H12  C23  C24  120.81  3.000
 VX8  H12  C23  C11  122.16  3.000
 VX8  C24  C23  C11  117.01  3.000
 VX8  H13  C24  C23  118.89  3.000
 VX8  H13  C24  C2   119.24  3.000
 VX8  C23  C24  C2   121.86  3.000
 VX8  N1   C3   C4   114.84  3.000
 VX8  N1   C3   C2   122.30  3.000
 VX8  C4   C3   C2   122.86  3.000
 VX8  C5   C4   C3   120.95  3.000
 VX8  C3   C4   C10  120.00  3.000
 VX8  C5   C4   C10  118.98  3.000
 VX8  H14  C5   C6   118.56  3.000
 VX8  H14  C5   C4   119.86  3.000
 VX8  C6   C5   C4   121.56  3.000
 VX8  C8   C6   C7   121.05  3.000
 VX8  C8   C6   C5   118.50  3.000
 VX8  C7   C6   C5   120.45  3.000
 VX8  O2   C7   O1   127.20  3.000
 VX8  O1   C7   C6   116.41  3.000
 VX8  O2   C7   C6   116.39  3.000
 VX8  H15  C8   C9   119.91  3.000
 VX8  H15  C8   C6   119.47  3.000
 VX8  C9   C8   C6   120.62  3.000
 VX8  H16  C9   C8   120.03  3.000
 VX8  H16  C9   C10  119.70  3.000
 VX8  C8   C9   C10  120.27  3.000
 VX8  C3   N1   C11  120.42  3.000
 VX8  C20  O4   C17  107.00  3.000
 VX8  C20  O5   C16  106.99  3.000
 VX8  H17  N2   C12  117.81  3.000
 VX8  H17  N2   C11  113.43  3.000
 VX8  C12  N2   C11  127.44  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
 VX8  CONST_01  C6   C8   C9   C10     0.00   0.0  0
 VX8  CONST_02  C6   C5   C4   C10     0.00   0.0  0
 VX8  CONST_05  C4   C3   N1   C11   180.00   0.0  0
 VX8  CONST_06  C2   C3   N1   C11     0.00   0.0  0
 VX8  CONST_07  C2   C24  C23  C11     0.00   0.0  0
 VX8  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 VX8  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 VX8  CONST_10  C18  C19  C14  C15     0.00   0.0  0
 VX8  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 VX8  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 VX8  CONST_13  C19  C14  C15  C16     0.00   0.0  0
 VX8  CONST_15  C3   N1   C11  C23     0.00   0.0  0
 VX8  CONST_16  C3   C2   C24  C23     0.00   0.0  0
 VX8  CONST_17  C4   C3   C2   C24   180.00   0.0  0
 VX8  CONST_18  N1   C3   C2   C24     0.00   0.0  0
 VX8  CONST_19  N1   C11  C23  C24     0.00   0.0  0
 VX8  CONST_20  C6   C5   C4   C3    180.00   0.0  0
 VX8  CONST_21  C9   C10  C4   C3    180.00   0.0  0
 VX8  CONST_22  C8   C6   C5   C4      0.00   0.0  0
 VX8  CONST_23  C8   C9   C10  C4      0.00   0.0  0
 VX8  CONST_24  C9   C8   C6   C5      0.00   0.0  0
 VX8  CONST_25  C9   C10  C4   C5      0.00   0.0  0
 VX8  CONST_27  C18  C19  C14  C13   180.00   0.0  0
 VX8  CONST_28  C16  C15  C14  C13   180.00   0.0  0
 VX8  CONST_29  C4   C3   C2   C1      0.00   0.0  0
 VX8  CONST_30  N1   C3   C2   C1    180.00   0.0  0
 VX8  CONST_31  C23  C24  C2   C1    180.00   0.0  0
 VX8  CONST_32  N2   C11  C23  C24   180.00   0.0  0
 VX8  CONST_33  N2   C11  N1   C3    180.00   0.0  0
 VX8  CONST_34  C7   C6   C5   C4    180.00   0.0  0
 VX8  CONST_35  C9   C8   C6   C7    180.00   0.0  0
 VX8  CONST_36  H15  C8   C9   C10   180.00   0.0  0
 VX8  CONST_37  H14  C5   C4   C10   180.00   0.0  0
 VX8  CONST_38  H13  C24  C23  C11   180.00   0.0  0
 VX8  CONST_39  H7   C19  C14  C13     0.00   0.0  0
 VX8  CONST_40  H5   C15  C14  C13     0.00   0.0  0
 VX8  CONST_41  H6   C18  C19  C14   180.00   0.0  0
 VX8  CONST_42  H7   C19  C14  C15   180.00   0.0  0
 VX8  CONST_43  H6   C18  C17  C16   180.00   0.0  0
 VX8  CONST_44  H7   C19  C18  C17   180.00   0.0  0
 VX8  CONST_45  H5   C15  C16  C17   180.00   0.0  0
 VX8  CONST_46  H5   C15  C14  C19   180.00   0.0  0
 VX8  CONST_47  H12  C23  C24  C2    180.00   0.0  0
 VX8  CONST_48  H14  C5   C4   C3      0.00   0.0  0
 VX8  CONST_49  H4   C10  C4   C3      0.00   0.0  0
 VX8  CONST_50  H13  C24  C2   C3    180.00   0.0  0
 VX8  CONST_51  H16  C9   C10  C4    180.00   0.0  0
 VX8  CONST_52  H15  C8   C6   C5    180.00   0.0  0
 VX8  CONST_53  H4   C10  C4   C5    180.00   0.0  0
 VX8  CONST_54  H16  C9   C8   C6    180.00   0.0  0
 VX8  CONST_55  H14  C5   C6   C8    180.00   0.0  0
 VX8  CONST_56  H4   C10  C9   C8    180.00   0.0  0
 VX8  CONST_57  H12  C23  C11  N1    180.00   0.0  0
 VX8  CONST_58  H6   C18  C17  O4      0.00   0.0  0
 VX8  CONST_59  H5   C15  C16  O5      0.00   0.0  0
 VX8  CONST_60  C13  C12  N2   C11   180.00   0.0  0
 VX8  CONST_64  H17  N2   C11  N1      0.00   0.0  0
 VX8  CONST_65  O3   C12  N2   C11     0.00   0.0  0
 VX8  CONST_66  H17  N2   C12  C13     0.00   0.0  0
 VX8  CONST_67  H17  N2   C12  O3    180.00   0.0  0
 VX8  Var_01    C22  C21  C13  C14   106.63  30.0  1
 VX8  Var_02    C21  C13  C14  C15  -133.04  30.0  2
 VX8  Var_03    C22  C13  C14  C15   -65.14  30.0  2
 VX8  Var_04    C20  O5   C16  C15   178.93  30.0  1
 VX8  Var_05    C20  O4   C17  C16     0.89  30.0  1
 VX8  Var_06    O4   C20  O5   C16     1.35  30.0  1
 VX8  Var_07    O5   C20  O4   C17    -1.39  30.0  1
 VX8  Var_08    C20  O5   C16  C17    -0.78  30.0  1
 VX8  Var_09    C20  O4   C17  C18  -178.81  30.0  1
 VX8  Var_10    C21  C13  C14  C19    48.28  30.0  2
 VX8  Var_11    C22  C13  C14  C19   116.19  30.0  2
 VX8  Var_12    C22  C21  C13  C12  -106.42  30.0  1
 VX8  Var_13    C19  C14  C13  C12   -97.63  30.0  2
 VX8  Var_14    C15  C14  C13  C12    81.04  30.0  2
 VX8  Var_15    F1   C20  O5   C16  -120.10  30.0  1
 VX8  Var_16    F2   C20  O5   C16   123.02  30.0  1
 VX8  Var_17    F1   C20  O4   C17   120.01  30.0  1
 VX8  Var_18    F2   C20  O4   C17  -122.94  30.0  1
 VX8  Var_19    H10  C22  C21  C13   107.76  30.0  1
 VX8  Var_20    H11  C22  C21  C13  -105.86  30.0  1
 VX8  Var_21    H8   C21  C22  C13  -107.18  30.0  1
 VX8  Var_22    H9   C21  C22  C13   106.09  30.0  1
 VX8  Var_23    H8   C21  C13  C14  -144.55  30.0  1
 VX8  Var_24    H9   C21  C13  C14    -2.72  30.0  1
 VX8  Var_25    H10  C22  C13  C14   142.29  30.0  1
 VX8  Var_26    H11  C22  C13  C14     0.21  30.0  1
 VX8  Var_27    O3   C12  C13  C14  -162.91  30.0  3
 VX8  Var_28    N2   C12  C13  C14    18.69  30.0  3
 VX8  Var_29    O3   C12  C13  C21    49.68  30.0  3
 VX8  Var_30    N2   C12  C13  C21  -128.71  30.0  3
 VX8  Var_31    O3   C12  C13  C22   -16.08  30.0  3
 VX8  Var_32    N2   C12  C13  C22   165.53  30.0  3
 VX8  Var_33    O2   C7   C6   C5   -178.22  30.0  2
 VX8  Var_34    O1   C7   C6   C5      1.59  30.0  2
 VX8  Var_35    O2   C7   C6   C8      1.09  30.0  2
 VX8  Var_36    O1   C7   C6   C8   -179.10  30.0  2
 VX8  Var_37    H8   C21  C13  C12     2.39  30.0  1
 VX8  Var_38    H9   C21  C13  C12   144.23  30.0  1
 VX8  Var_39    H10  C22  C13  C12    -4.54  30.0  1
 VX8  Var_40    H11  C22  C13  C12  -146.63  30.0  1
 VX8  Var_41    H1   C1   C2   C24   -94.48  30.0  2
 VX8  Var_42    H2   C1   C2   C24    24.62  30.0  2
 VX8  Var_43    H3   C1   C2   C24   144.99  30.0  2
 VX8  Var_44    H1   C1   C2   C3     87.53  30.0  2
 VX8  Var_45    H2   C1   C2   C3   -153.37  30.0  2
 VX8  Var_46    H3   C1   C2   C3    -33.00  30.0  2

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
 VX8  chir_01  C13  C14  C22  C12  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
 VX8  plan-1  C10  0.020
 VX8  plan-1  C3   0.020
 VX8  plan-1  C4   0.020
 VX8  plan-1  C5   0.020
 VX8  plan-1  C6   0.020
 VX8  plan-1  C7   0.020
 VX8  plan-1  C8   0.020
 VX8  plan-1  C9   0.020
 VX8  plan-1  H4   0.020
 VX8  plan-1  H14  0.020
 VX8  plan-1  H15  0.020
 VX8  plan-1  H16  0.020
 VX8  plan-2  C13  0.020
 VX8  plan-2  C14  0.020
 VX8  plan-2  C15  0.020
 VX8  plan-2  C16  0.020
 VX8  plan-2  C17  0.020
 VX8  plan-2  C18  0.020
 VX8  plan-2  C19  0.020
 VX8  plan-2  O4   0.020
 VX8  plan-2  O5   0.020
 VX8  plan-2  H5   0.020
 VX8  plan-2  H6   0.020
 VX8  plan-2  H7   0.020
 VX8  plan-3  C1   0.020
 VX8  plan-3  C11  0.020
 VX8  plan-3  C2   0.020
 VX8  plan-3  C23  0.020
 VX8  plan-3  C24  0.020
 VX8  plan-3  C3   0.020
 VX8  plan-3  C4   0.020
 VX8  plan-3  N1   0.020
 VX8  plan-3  H12  0.020
 VX8  plan-3  H13  0.020
 VX8  plan-3  N2   0.020
 VX8  plan-4  C11  0.020
 VX8  plan-4  C12  0.020
 VX8  plan-4  C13  0.020
 VX8  plan-4  O3   0.020
 VX8  plan-4  H17  0.020
 VX8  plan-4  N2   0.020
 VX8  plan-5  C6   0.020
 VX8  plan-5  C7   0.020
 VX8  plan-5  O1   0.020
 VX8  plan-5  O2   0.020

