# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 08:25:31 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)c4ccccc4
#
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
 Q0G  Q0G  '5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid'  ligand  61  34  .  2021-08-20  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q0G
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
 Q0G  C25  C  CH2   0  -0.316   3.3762   1.1071   0.2307
 Q0G  C24  C  CH2   0  -0.304   4.1355  -0.1760  -0.0543
 Q0G  C23  C  CR16  0  -0.322   2.7226  -3.5043  -0.9444
 Q0G  N3   N  NT    0  -0.522   3.2220  -1.2973  -0.0839
 Q0G  C22  C  CR16  0  -0.245   3.1055  -4.6725  -1.5795
 Q0G  O4   O  OS    0  -0.636   1.4775   1.9509   3.4500
 Q0G  C20  C  CR16  0  -0.243   5.3378  -3.8461  -1.7703
 Q0G  C18  C  CR6   0   0.361   3.6475  -2.4789  -0.6986
 Q0G  C19  C  CR16  0  -0.354   4.9662  -2.6749  -1.1203
 Q0G  O3   O  OS    0  -0.649   3.4917   3.0924   2.4862
 Q0G  C17  C  CH2   0  -0.299   2.4857  -1.4242   1.1643
 Q0G  C15  C  CR6   0   0.295   0.1758   2.8735   0.6948
 Q0G  C16  C  CH2   0  -0.304   1.7038  -0.1584   1.4548
 Q0G  N2   N  N     0  -0.586   2.6424   0.9633   1.4854
 Q0G  C21  C  CR16  0  -0.285   4.4179  -4.8560  -2.0018
 Q0G  C14  C  CR16  0  -0.265  -0.8382   2.2907   1.4535
 Q0G  C13  C  CR16  0  -0.227  -1.9940   1.8227   0.8616
 Q0G  C4   C  CR6   0  -0.103  -2.1785   1.9246  -0.5153
 Q0G  C5   C  CH2   0  -0.561  -4.0531  -0.1367  -0.3834
 Q0G  O1   O  O     0  -0.456   2.0086   4.2034  -1.1286
 Q0G  N1   N  NC1   0  -0.844   1.3434   3.3309   1.3248
 Q0G  C6   C  CH2   0  -0.509  -4.9871  -1.0107  -1.2171
 Q0G  O2   O  OH1   0  -0.580   0.7143   3.6204  -2.8357
 Q0G  C3   C  CR16  0  -0.280  -1.1922   2.5353  -1.2735
 Q0G  C2   C  CR6   0  -0.123  -0.0183   3.0191  -0.6928
 Q0G  C7   C  CR6   0   0.124  -5.3533  -2.2534  -0.4524
 Q0G  C12  C  CR16  0  -0.305  -4.5621  -3.3966  -0.5408
 Q0G  C11  C  CR16  0  -0.239  -4.8716  -4.5336   0.1934
 Q0G  C10  C  CR16  0  -0.270  -5.9786  -4.5414   1.0323
 Q0G  C9   C  CR16  0  -0.239  -6.7733  -3.4062   1.1292
 Q0G  C8   C  CR16  0  -0.304  -6.4607  -2.2717   0.3922
 Q0G  S2   S  S     0   1.502   2.2696   2.3388   2.3026
 Q0G  S1   S  S2    0   0.040  -3.6356   1.3619  -1.3311
 Q0G  H26  H  HCH2  0   0.282   4.0864   1.9285   0.2975
 Q0G  H27  H  HCH2  0   0.244   2.6855   1.3063  -0.5962
 Q0G  H24  H  HCH2  0   0.268   4.6104  -0.0621  -1.0290
 Q0G  H25  H  HCH2  0   0.229   4.9302  -0.3029   0.6950
 Q0G  H23  H  HCR6  0   0.260   1.6858  -3.3791  -0.6586
 Q0G  H22  H  HCR6  0   0.253   2.3642  -5.4406  -1.7602
 Q0G  H20  H  HCR6  0   0.254   6.3666  -3.9665  -2.0858
 Q0G  H19  H  HCR6  0   0.267   5.7235  -1.9239  -0.9408
 Q0G  H18  H  HCH2  0   0.269   1.7777  -2.2473   1.1029
 Q0G  H17  H  HCH2  0   0.232   3.1654  -1.6306   2.0032
 Q0G  H16  H  HCH2  0   0.243   0.9443  -0.0146   0.6792
 Q0G  H15  H  HCH2  0   0.282   1.2081  -0.2587   2.4167
 Q0G  H21  H  HCR6  0   0.249   4.7133  -5.7671  -2.5047
 Q0G  H13  H  HCR6  0   0.295  -0.7366   2.2168   2.5255
 Q0G  H12  H  HCR6  0   0.281  -2.7593   1.3894   1.4919
 Q0G  H3   H  HCH2  0   0.280  -4.5324   0.1353   0.5574
 Q0G  H4   H  HCH2  0   0.284  -3.1296  -0.6731  -0.1597
 Q0G  H14  H  HNC1  0   0.429   1.9303   3.8983   0.7137
 Q0G  H5   H  HCH2  0   0.263  -5.8878  -0.4490  -1.4760
 Q0G  H6   H  HCH2  0   0.262  -4.4930  -1.2766  -2.1535
 Q0G  H1   H  HOH1  0   0.496   1.4078   4.0619  -3.3495
 Q0G  H2   H  HCR6  0   0.285  -1.3349   2.6264  -2.3415
 Q0G  H11  H  HCR6  0   0.250  -3.6975  -3.3995  -1.1947
 Q0G  H10  H  HCR6  0   0.255  -4.2493  -5.4152   0.1076
 Q0G  H9   H  HCR6  0   0.255  -6.2221  -5.4270   1.6051
 Q0G  H8   H  HCR6  0   0.255  -7.6399  -3.4044   1.7779
 Q0G  H7   H  HCR6  0   0.249  -7.0876  -1.3909   0.4700
 Q0G  C1   C  C     0   0.579   1.0017   3.6701  -1.5497

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
 Q0G  O4   S2   double    1.447  0.020  1.447
 Q0G  O3   S2   double    1.447  0.020  1.447
 Q0G  S2   N2   single    1.643  0.020  1.643
 Q0G  S2   N1   single    1.673  0.020  1.673
 Q0G  N2   C25  single    1.461  0.020  1.461
 Q0G  N2   C16  single    1.463  0.020  1.463
 Q0G  C25  C24  single    1.518  0.020  1.518
 Q0G  N1   C15  single    1.403  0.020  1.403
 Q0G  C16  C17  single    1.516  0.020  1.516
 Q0G  O2   C1   single    1.319  0.020  1.319
 Q0G  C15  C14  aromatic  1.394  0.020  1.394
 Q0G  C15  C2   aromatic  1.409  0.020  1.409
 Q0G  C24  N3   single    1.447  0.020  1.447
 Q0G  C14  C13  aromatic  1.380  0.020  1.380
 Q0G  C17  N3   single    1.455  0.020  1.455
 Q0G  C1   C2   single    1.483  0.020  1.483
 Q0G  C1   O1   double    1.215  0.020  1.215
 Q0G  N3   C18  single    1.398  0.020  1.398
 Q0G  C2   C3   aromatic  1.396  0.020  1.396
 Q0G  C13  C4   aromatic  1.393  0.020  1.393
 Q0G  C18  C23  aromatic  1.403  0.020  1.403
 Q0G  C18  C19  aromatic  1.398  0.020  1.398
 Q0G  C23  C22  aromatic  1.384  0.020  1.384
 Q0G  C3   C4   aromatic  1.386  0.020  1.386
 Q0G  C4   S1   single    1.762  0.020  1.762
 Q0G  C19  C20  aromatic  1.390  0.020  1.390
 Q0G  C22  C21  aromatic  1.391  0.020  1.391
 Q0G  C12  C11  aromatic  1.388  0.020  1.388
 Q0G  C12  C7   aromatic  1.393  0.020  1.393
 Q0G  C11  C10  aromatic  1.389  0.020  1.389
 Q0G  S1   C5   single    1.822  0.020  1.822
 Q0G  C20  C21  aromatic  1.386  0.020  1.386
 Q0G  C5   C6   single    1.527  0.020  1.527
 Q0G  C6   C7   single    1.504  0.020  1.504
 Q0G  C7   C8   aromatic  1.393  0.020  1.393
 Q0G  C10  C9   aromatic  1.389  0.020  1.389
 Q0G  C8   C9   aromatic  1.389  0.020  1.389
 Q0G  C25  H26  single    0.970  0.020  1.090
 Q0G  C25  H27  single    0.970  0.020  1.090
 Q0G  C24  H24  single    0.970  0.020  1.090
 Q0G  C24  H25  single    0.970  0.020  1.090
 Q0G  C23  H23  single    0.930  0.020  1.080
 Q0G  C22  H22  single    0.930  0.020  1.080
 Q0G  C20  H20  single    0.930  0.020  1.080
 Q0G  C19  H19  single    0.930  0.020  1.080
 Q0G  C17  H18  single    0.970  0.020  1.090
 Q0G  C17  H17  single    0.970  0.020  1.090
 Q0G  C16  H16  single    0.970  0.020  1.090
 Q0G  C16  H15  single    0.970  0.020  1.090
 Q0G  C21  H21  single    0.930  0.020  1.080
 Q0G  C14  H13  single    0.930  0.020  1.080
 Q0G  C13  H12  single    0.930  0.020  1.080
 Q0G  C5   H3   single    0.970  0.020  1.090
 Q0G  C5   H4   single    0.970  0.020  1.090
 Q0G  N1   H14  single    0.890  0.020  1.040
 Q0G  C6   H5   single    0.970  0.020  1.090
 Q0G  C6   H6   single    0.970  0.020  1.090
 Q0G  O2   H1   single    0.850  0.020  0.980
 Q0G  C3   H2   single    0.930  0.020  1.080
 Q0G  C12  H11  single    0.930  0.020  1.080
 Q0G  C11  H10  single    0.930  0.020  1.080
 Q0G  C10  H9   single    0.930  0.020  1.080
 Q0G  C9   H8   single    0.930  0.020  1.080
 Q0G  C8   H7   single    0.930  0.020  1.080

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
 Q0G  H27  C25  H26  108.70  3.000
 Q0G  H27  C25  N2   110.46  3.000
 Q0G  H26  C25  N2   110.46  3.000
 Q0G  H27  C25  C24  109.10  3.000
 Q0G  H26  C25  C24  108.86  3.000
 Q0G  N2   C25  C24  109.23  3.000
 Q0G  H25  C24  H24  107.85  3.000
 Q0G  H25  C24  N3   112.39  3.000
 Q0G  H24  C24  N3   109.74  3.000
 Q0G  H25  C24  C25  109.33  3.000
 Q0G  H24  C24  C25  107.31  3.000
 Q0G  N3   C24  C25  110.07  3.000
 Q0G  H23  C23  C18  120.04  3.000
 Q0G  H23  C23  C22  118.93  3.000
 Q0G  C18  C23  C22  121.01  3.000
 Q0G  C17  N3   C18  117.23  3.000
 Q0G  C18  N3   C24  118.15  3.000
 Q0G  C17  N3   C24  111.70  3.000
 Q0G  H22  C22  C21  120.12  3.000
 Q0G  H22  C22  C23  119.08  3.000
 Q0G  C21  C22  C23  120.79  3.000
 Q0G  H20  C20  C21  120.07  3.000
 Q0G  H20  C20  C19  118.94  3.000
 Q0G  C21  C20  C19  120.98  3.000
 Q0G  C19  C18  N3   122.55  3.000
 Q0G  C19  C18  C23  117.81  3.000
 Q0G  N3   C18  C23  119.62  3.000
 Q0G  H19  C19  C18  120.87  3.000
 Q0G  H19  C19  C20  118.39  3.000
 Q0G  C18  C19  C20  120.74  3.000
 Q0G  H17  C17  H18  107.67  3.000
 Q0G  H17  C17  C16  109.24  3.000
 Q0G  H18  C17  C16  107.88  3.000
 Q0G  H17  C17  N3   110.99  3.000
 Q0G  H18  C17  N3   110.31  3.000
 Q0G  C16  C17  N3   110.65  3.000
 Q0G  C2   C15  N1   121.55  3.000
 Q0G  C2   C15  C14  118.62  3.000
 Q0G  N1   C15  C14  119.81  3.000
 Q0G  H15  C16  H16  108.83  3.000
 Q0G  H15  C16  N2   110.18  3.000
 Q0G  H16  C16  N2   111.05  3.000
 Q0G  H15  C16  C17  109.13  3.000
 Q0G  H16  C16  C17  109.37  3.000
 Q0G  N2   C16  C17  108.26  3.000
 Q0G  S2   N2   C16  120.45  3.000
 Q0G  C16  N2   C25  112.32  3.000
 Q0G  S2   N2   C25  117.32  3.000
 Q0G  H21  C21  C20  120.68  3.000
 Q0G  H21  C21  C22  120.66  3.000
 Q0G  C20  C21  C22  118.66  3.000
 Q0G  H13  C14  C13  118.78  3.000
 Q0G  H13  C14  C15  120.04  3.000
 Q0G  C13  C14  C15  121.16  3.000
 Q0G  H12  C13  C4   120.76  3.000
 Q0G  H12  C13  C14  118.58  3.000
 Q0G  C4   C13  C14  120.66  3.000
 Q0G  S1   C4   C3   118.42  3.000
 Q0G  S1   C4   C13  122.94  3.000
 Q0G  C3   C4   C13  118.61  3.000
 Q0G  H4   C5   H3   108.53  3.000
 Q0G  H4   C5   S1   108.49  3.000
 Q0G  H3   C5   S1   110.14  3.000
 Q0G  H4   C5   C6   110.38  3.000
 Q0G  H3   C5   C6   110.19  3.000
 Q0G  S1   C5   C6   109.09  3.000
 Q0G  H14  N1   S2   111.20  3.000
 Q0G  H14  N1   C15  113.03  3.000
 Q0G  S2   N1   C15  121.99  3.000
 Q0G  H6   C6   H5   107.17  3.000
 Q0G  H6   C6   C7   110.18  3.000
 Q0G  H5   C6   C7   110.15  3.000
 Q0G  H6   C6   C5   109.33  3.000
 Q0G  H5   C6   C5   109.84  3.000
 Q0G  C7   C6   C5   110.13  3.000
 Q0G  H1   O2   C1   110.11  3.000
 Q0G  H2   C3   C2   119.51  3.000
 Q0G  H2   C3   C4   118.92  3.000
 Q0G  C2   C3   C4   121.57  3.000
 Q0G  C3   C2   C1   119.35  3.000
 Q0G  C3   C2   C15  119.32  3.000
 Q0G  C1   C2   C15  121.32  3.000
 Q0G  C8   C7   C12  118.63  3.000
 Q0G  C8   C7   C6   120.84  3.000
 Q0G  C12  C7   C6   120.49  3.000
 Q0G  H11  C12  C11  119.64  3.000
 Q0G  H11  C12  C7   119.56  3.000
 Q0G  C11  C12  C7   120.79  3.000
 Q0G  H10  C11  C10  120.10  3.000
 Q0G  H10  C11  C12  119.79  3.000
 Q0G  C10  C11  C12  120.10  3.000
 Q0G  H9   C10  C9   120.19  3.000
 Q0G  H9   C10  C11  120.23  3.000
 Q0G  C9   C10  C11  119.58  3.000
 Q0G  H8   C9   C8   119.79  3.000
 Q0G  H8   C9   C10  120.08  3.000
 Q0G  C8   C9   C10  120.12  3.000
 Q0G  H7   C8   C9   119.71  3.000
 Q0G  H7   C8   C7   119.52  3.000
 Q0G  C9   C8   C7   120.77  3.000
 Q0G  N1   S2   N2   109.36  3.000
 Q0G  N1   S2   O3   103.46  3.000
 Q0G  N2   S2   O3   107.91  3.000
 Q0G  N1   S2   O4   108.62  3.000
 Q0G  N2   S2   O4   107.11  3.000
 Q0G  O3   S2   O4   120.07  3.000
 Q0G  C5   S1   C4   102.21  3.000
 Q0G  C2   C1   O2   113.40  3.000
 Q0G  C2   C1   O1   124.24  3.000
 Q0G  O2   C1   O1   122.36  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
 Q0G  CONST_01  C20  C19  C18  C23     0.00   0.0  0
 Q0G  CONST_02  C20  C21  C22  C23     0.00   0.0  0
 Q0G  CONST_03  C19  C18  C23  C22     0.00   0.0  0
 Q0G  CONST_04  C19  C20  C21  C22     0.00   0.0  0
 Q0G  CONST_05  C21  C22  C23  C18     0.00   0.0  0
 Q0G  CONST_06  C21  C20  C19  C18     0.00   0.0  0
 Q0G  CONST_07  C4   C13  C14  C15     0.00   0.0  0
 Q0G  CONST_08  C4   C3   C2   C15     0.00   0.0  0
 Q0G  CONST_09  C3   C2   C15  C14     0.00   0.0  0
 Q0G  CONST_10  C3   C4   C13  C14     0.00   0.0  0
 Q0G  CONST_11  C2   C15  C14  C13     0.00   0.0  0
 Q0G  CONST_12  C2   C3   C4   C13     0.00   0.0  0
 Q0G  CONST_13  C10  C11  C12  C7      0.00   0.0  0
 Q0G  CONST_14  C10  C9   C8   C7      0.00   0.0  0
 Q0G  CONST_15  C9   C10  C11  C12     0.00   0.0  0
 Q0G  CONST_16  C9   C8   C7   C12     0.00   0.0  0
 Q0G  CONST_17  C8   C7   C12  C11     0.00   0.0  0
 Q0G  CONST_18  C8   C9   C10  C11     0.00   0.0  0
 Q0G  CONST_19  C22  C23  C18  N3    180.00   0.0  0
 Q0G  CONST_20  C20  C19  C18  N3    180.00   0.0  0
 Q0G  CONST_21  C1   C2   C15  C14   180.00   0.0  0
 Q0G  CONST_22  S1   C4   C13  C14   180.00   0.0  0
 Q0G  CONST_23  C4   C3   C2   C1    180.00   0.0  0
 Q0G  CONST_24  N1   C15  C14  C13   180.00   0.0  0
 Q0G  CONST_25  C3   C2   C15  N1    180.00   0.0  0
 Q0G  CONST_26  C11  C12  C7   C6    180.00   0.0  0
 Q0G  CONST_27  C9   C8   C7   C6    180.00   0.0  0
 Q0G  CONST_28  S1   C4   C3   C2    180.00   0.0  0
 Q0G  CONST_29  H19  C19  C18  C23   180.00   0.0  0
 Q0G  CONST_30  H21  C21  C22  C23   180.00   0.0  0
 Q0G  CONST_31  H23  C23  C18  N3      0.00   0.0  0
 Q0G  CONST_32  H20  C20  C21  C22   180.00   0.0  0
 Q0G  CONST_33  H22  C22  C21  C20   180.00   0.0  0
 Q0G  CONST_34  H12  C13  C14  C15   180.00   0.0  0
 Q0G  CONST_35  H2   C3   C2   C15   180.00   0.0  0
 Q0G  CONST_36  H13  C14  C13  C4    180.00   0.0  0
 Q0G  CONST_37  H10  C11  C12  C7    180.00   0.0  0
 Q0G  CONST_38  H8   C9   C8   C7    180.00   0.0  0
 Q0G  CONST_39  H9   C10  C11  C12   180.00   0.0  0
 Q0G  CONST_40  H7   C8   C7   C12   180.00   0.0  0
 Q0G  CONST_41  H11  C12  C11  C10   180.00   0.0  0
 Q0G  CONST_44  H14  N1   C15  C14   180.00   0.0  0
 Q0G  CONST_45  H1   O2   C1   C2    180.00   0.0  0
 Q0G  Var_01    C17  C16  N2   C25    58.38  30.0  1
 Q0G  Var_02    C17  N3   C24  C25   -57.61  30.0  1
 Q0G  Var_03    C16  N2   C25  C24   -58.51  30.0  1
 Q0G  Var_04    C16  C17  N3   C24    58.38  30.0  1
 Q0G  Var_05    C23  C18  N3   C24  -169.42  30.0  2
 Q0G  Var_06    N2   C25  C24  N3     56.54  30.0  1
 Q0G  Var_07    N2   C16  C17  N3    -56.99  30.0  1
 Q0G  Var_08    O4   S2   N2   C25   176.31  30.0  2
 Q0G  Var_09    N2   S2   N1   C15    52.87  30.0  2
 Q0G  Var_10    O2   C1   C2   C15   174.46  30.0  2
 Q0G  Var_11    C3   C4   S1   C5    145.65  30.0  1
 Q0G  Var_12    C12  C7   C6   C5    -88.75  30.0  2
 Q0G  Var_13    C6   C5   S1   C4   -160.79  30.0  3
 Q0G  Var_14    S1   C5   C6   C7   -179.70  30.0  1

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
 Q0G  plan-1  C23  0.020
 Q0G  plan-1  N3   0.020
 Q0G  plan-1  C22  0.020
 Q0G  plan-1  C20  0.020
 Q0G  plan-1  C18  0.020
 Q0G  plan-1  C19  0.020
 Q0G  plan-1  C21  0.020
 Q0G  plan-1  H23  0.020
 Q0G  plan-1  H22  0.020
 Q0G  plan-1  H20  0.020
 Q0G  plan-1  H19  0.020
 Q0G  plan-1  H21  0.020
 Q0G  plan-2  C15  0.020
 Q0G  plan-2  C14  0.020
 Q0G  plan-2  C13  0.020
 Q0G  plan-2  C4   0.020
 Q0G  plan-2  N1   0.020
 Q0G  plan-2  C3   0.020
 Q0G  plan-2  C2   0.020
 Q0G  plan-2  S1   0.020
 Q0G  plan-2  H13  0.020
 Q0G  plan-2  H12  0.020
 Q0G  plan-2  H2   0.020
 Q0G  plan-2  C1   0.020
 Q0G  plan-3  C6   0.020
 Q0G  plan-3  C7   0.020
 Q0G  plan-3  C12  0.020
 Q0G  plan-3  C11  0.020
 Q0G  plan-3  C10  0.020
 Q0G  plan-3  C9   0.020
 Q0G  plan-3  C8   0.020
 Q0G  plan-3  H11  0.020
 Q0G  plan-3  H10  0.020
 Q0G  plan-3  H9   0.020
 Q0G  plan-3  H8   0.020
 Q0G  plan-3  H7   0.020
 Q0G  plan-4  C15  0.020
 Q0G  plan-4  N1   0.020
 Q0G  plan-4  S2   0.020
 Q0G  plan-4  H14  0.020
 Q0G  plan-5  O1   0.020
 Q0G  plan-5  O2   0.020
 Q0G  plan-5  C2   0.020
 Q0G  plan-5  H1   0.020
 Q0G  plan-5  C1   0.020

