# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 10:44:51 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2[C@H]3C[C@@H]3c4ccccc4)[S](=O)(=O)c5ccccc5
#
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
 QH2  QH2  '1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid'  ligand  58  37  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QH2
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
 QH2  C1   C  C      0   0.431  -36.4489  -21.7353   6.0077
 QH2  C10  C  CR16   0  -0.285  -39.1079  -19.3788   6.0660
 QH2  C11  C  CR6    0   0.347  -39.1447  -18.0017   6.2404
 QH2  C12  C  CR15   0  -0.064  -40.8200  -16.1740   8.6256
 QH2  C13  C  CR5    0  -0.403  -40.1542  -17.0241   9.5299
 QH2  C14  C  C      0   0.346  -40.3046  -17.0192  11.0261
 QH2  C15  C  CR5    0   0.477  -39.3845  -17.8410   8.7221
 QH2  C16  C  CH1    0  -0.318  -38.3894  -18.8822   9.0443
 QH2  C17  C  CH1    0  -0.354  -37.2330  -18.5541   9.9490
 QH2  C18  C  CR6    0   0.249  -36.7743  -19.5223  10.9736
 QH2  C19  C  CR16   0  -0.325  -36.4093  -19.0595  12.2371
 QH2  C2   C  CH2    0  -0.463  -37.9342  -22.1038   5.7678
 QH2  C20  C  CR16   0  -0.241  -35.9738  -19.9334  13.2238
 QH2  C21  C  CR16   0  -0.276  -35.8988  -21.2953  12.9664
 QH2  C22  C  CR16   0  -0.236  -36.2581  -21.7693  11.7109
 QH2  C23  C  CR16   0  -0.361  -36.6876  -20.8932  10.7241
 QH2  C24  C  CH2    0  -0.481  -37.0036  -18.7904   8.4856
 QH2  C25  C  CR16   0  -0.284  -38.7207  -17.1528   5.2272
 QH2  C26  C  CR16   0  -0.267  -38.2481  -17.6947   4.0407
 QH2  C27  C  CR16   0  -0.257  -38.1789  -19.0674   3.8684
 QH2  C3   C  CR6    0  -0.186  -41.1011  -22.2134   5.0998
 QH2  C4   C  CR16   0  -0.232  -41.9839  -21.1648   5.3316
 QH2  C5   C  CR16   0  -0.243  -42.9364  -21.2961   6.3307
 QH2  C6   C  CR16   0  -0.236  -43.0035  -22.4613   7.0836
 QH2  C7   C  CR16   0  -0.243  -42.1200  -23.5041   6.8385
 QH2  C8   C  CR16   0  -0.235  -41.1607  -23.3859   5.8436
 QH2  C9   C  CR6    0   0.308  -38.6101  -19.9107   4.8842
 QH2  N1   N  N      0  -0.652  -38.5433  -21.3196   4.6945
 QH2  N2   N  NR5    0  -0.463  -39.6467  -17.4578   7.4407
 QH2  N3   N  N      0  -0.286  -40.5164  -16.4418   7.3755
 QH2  O1   O  OC    -1  -0.604  -36.0131  -22.0981   7.1181
 QH2  O2   O  OS     0  -0.645  -39.3917  -23.3249   3.4521
 QH2  O3   O  OS     0  -0.640  -40.2876  -21.0439   2.9054
 QH2  O4   O  OC    -1  -0.580  -39.8264  -17.9863  11.6488
 QH2  O5   O  O      0  -0.599  -40.9176  -16.0417  11.5031
 QH2  O6   O  O      0  -0.572  -35.8401  -21.1727   5.0880
 QH2  S1   S  S      0   1.348  -39.8242  -22.0084   3.8874
 QH2  H8   H  HCR6   0   0.284  -39.4821  -20.0302   6.8439
 QH2  H9   H  HCR5   0   0.251  -41.5203  -15.3846   8.8543
 QH2  H11  H  HCH1   0   0.285  -38.7882  -19.8859   9.1639
 QH2  H12  H  HCH1   0   0.252  -37.1815  -17.5202  10.2699
 QH2  H13  H  HCR6   0   0.245  -36.4665  -17.9986  12.4501
 QH2  H2   H  HCH2   0   0.240  -38.4971  -22.0215   6.7026
 QH2  H1   H  HCH2   0   0.274  -37.9600  -23.1575   5.4828
 QH2  H14  H  HCR6   0   0.249  -35.6950  -19.5480  14.1965
 QH2  H15  H  HCR6   0   0.248  -35.5623  -21.9800  13.7341
 QH2  H16  H  HCR6   0   0.250  -36.2000  -22.8288  11.4956
 QH2  H17  H  HCR6   0   0.242  -36.9443  -21.2936   9.7494
 QH2  H18  H  HCH2   0   0.267  -36.5185  -19.7084   8.1790
 QH2  H19  H  HCH2   0   0.261  -36.7516  -17.9300   7.8780
 QH2  H20  H  HCR6   0   0.269  -38.7524  -16.0809   5.3670
 QH2  H21  H  HCR6   0   0.263  -37.9107  -17.0365   3.2513
 QH2  H22  H  HCR6   0   0.261  -37.7816  -19.4884   2.9556
 QH2  H3   H  HCR6   0   0.285  -41.9407  -20.2590   4.7424
 QH2  H4   H  HCR6   0   0.271  -43.6297  -20.4872   6.5178
 QH2  H5   H  HCR6   0   0.271  -43.7491  -22.5584   7.8618
 QH2  H6   H  HCR6   0   0.271  -42.1762  -24.4142   7.4204
 QH2  H7   H  HCR6   0   0.284  -40.4761  -24.2011   5.6521

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
 QH2  O3   S1   double    1.452  0.020  1.452
 QH2  O2   S1   double    1.453  0.020  1.453
 QH2  S1   N1   single    1.663  0.020  1.663
 QH2  S1   C3   single    1.773  0.020  1.773
 QH2  C27  C26  aromatic  1.385  0.020  1.385
 QH2  C27  C9   aromatic  1.389  0.020  1.389
 QH2  C26  C25  aromatic  1.387  0.020  1.387
 QH2  N1   C9   single    1.423  0.020  1.423
 QH2  N1   C2   single    1.462  0.020  1.462
 QH2  C3   C4   aromatic  1.390  0.020  1.390
 QH2  C3   C8   aromatic  1.390  0.020  1.390
 QH2  C9   C10  aromatic  1.388  0.020  1.388
 QH2  C25  C11  aromatic  1.388  0.020  1.388
 QH2  C4   C5   aromatic  1.387  0.020  1.387
 QH2  O6   C1   deloc     1.238  0.020  1.238
 QH2  C8   C7   aromatic  1.387  0.020  1.387
 QH2  C2   C1   single    1.549  0.020  1.549
 QH2  C10  C11  aromatic  1.389  0.020  1.389
 QH2  C5   C6   aromatic  1.389  0.020  1.389
 QH2  C1   O1   deloc     1.247  0.020  1.247
 QH2  C7   C6   aromatic  1.389  0.020  1.389
 QH2  C11  N2   single    1.410  0.020  1.410
 QH2  N2   N3   aromatic  1.339  0.020  1.339
 QH2  N2   C15  aromatic  1.363  0.020  1.363
 QH2  N3   C12  aromatic  1.314  0.020  1.314
 QH2  C24  C16  single    1.497  0.020  1.497
 QH2  C24  C17  single    1.500  0.020  1.500
 QH2  C15  C16  single    1.476  0.020  1.476
 QH2  C15  C13  aromatic  1.383  0.020  1.383
 QH2  C12  C13  aromatic  1.408  0.020  1.408
 QH2  C16  C17  single    1.504  0.020  1.504
 QH2  C13  C14  single    1.504  0.020  1.504
 QH2  C17  C18  single    1.482  0.020  1.482
 QH2  C23  C18  aromatic  1.396  0.020  1.396
 QH2  C23  C22  aromatic  1.388  0.020  1.388
 QH2  C14  O5   deloc     1.248  0.020  1.248
 QH2  C14  O4   deloc     1.246  0.020  1.246
 QH2  C18  C19  aromatic  1.394  0.020  1.394
 QH2  C22  C21  aromatic  1.389  0.020  1.389
 QH2  C19  C20  aromatic  1.388  0.020  1.388
 QH2  C21  C20  aromatic  1.388  0.020  1.388
 QH2  C10  H8   single    0.930  0.020  1.080
 QH2  C12  H9   single    0.930  0.020  1.080
 QH2  C16  H11  single    0.970  0.020  1.090
 QH2  C17  H12  single    0.970  0.020  1.090
 QH2  C19  H13  single    0.930  0.020  1.080
 QH2  C2   H2   single    0.970  0.020  1.090
 QH2  C2   H1   single    0.970  0.020  1.090
 QH2  C20  H14  single    0.930  0.020  1.080
 QH2  C21  H15  single    0.930  0.020  1.080
 QH2  C22  H16  single    0.930  0.020  1.080
 QH2  C23  H17  single    0.930  0.020  1.080
 QH2  C24  H18  single    0.970  0.020  1.090
 QH2  C24  H19  single    0.970  0.020  1.090
 QH2  C25  H20  single    0.930  0.020  1.080
 QH2  C26  H21  single    0.930  0.020  1.080
 QH2  C27  H22  single    0.930  0.020  1.080
 QH2  C4   H3   single    0.930  0.020  1.080
 QH2  C5   H4   single    0.930  0.020  1.080
 QH2  C6   H5   single    0.930  0.020  1.080
 QH2  C7   H6   single    0.930  0.020  1.080
 QH2  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
 QH2  O6   C1   O1   128.45  3.000
 QH2  O1   C1   C2   113.82  3.000
 QH2  O6   C1   C2   117.68  3.000
 QH2  H8   C10  C9   120.37  3.000
 QH2  H8   C10  C11  119.86  3.000
 QH2  C9   C10  C11  119.76  3.000
 QH2  N2   C11  C25  119.61  3.000
 QH2  N2   C11  C10  119.92  3.000
 QH2  C25  C11  C10  120.45  3.000
 QH2  H9   C12  N3   120.02  3.000
 QH2  H9   C12  C13  127.73  3.000
 QH2  N3   C12  C13  112.25  3.000
 QH2  C15  C13  C14  129.71  3.000
 QH2  C14  C13  C12  126.12  3.000
 QH2  C15  C13  C12  104.16  3.000
 QH2  O5   C14  O4   127.25  3.000
 QH2  O4   C14  C13  117.15  3.000
 QH2  O5   C14  C13  115.59  3.000
 QH2  N2   C15  C16  122.23  3.000
 QH2  C16  C15  C13  131.65  3.000
 QH2  N2   C15  C13  106.02  3.000
 QH2  H11  C16  C24  115.94  3.000
 QH2  H11  C16  C17  114.67  3.000
 QH2  C24  C16  C17   59.96  3.000
 QH2  H11  C16  C15  115.35  3.000
 QH2  C17  C16  C15  119.72  3.000
 QH2  C24  C16  C15  119.97  3.000
 QH2  H12  C17  C24  115.59  3.000
 QH2  H12  C17  C18  113.81  3.000
 QH2  C24  C17  C18  121.60  3.000
 QH2  H12  C17  C16  115.00  3.000
 QH2  C18  C17  C16  120.73  3.000
 QH2  C24  C17  C16   59.77  3.000
 QH2  C23  C18  C19  118.14  3.000
 QH2  C19  C18  C17  119.38  3.000
 QH2  C23  C18  C17  122.48  3.000
 QH2  H13  C19  C20  119.55  3.000
 QH2  H13  C19  C18  119.29  3.000
 QH2  C20  C19  C18  121.16  3.000
 QH2  H1   C2   H2   106.46  3.000
 QH2  H1   C2   N1   108.43  3.000
 QH2  H2   C2   N1   111.87  3.000
 QH2  H1   C2   C1   107.02  3.000
 QH2  H2   C2   C1   110.06  3.000
 QH2  N1   C2   C1   112.67  3.000
 QH2  H14  C20  C21  120.13  3.000
 QH2  H14  C20  C19  119.69  3.000
 QH2  C21  C20  C19  120.18  3.000
 QH2  H15  C21  C22  120.37  3.000
 QH2  H15  C21  C20  120.39  3.000
 QH2  C22  C21  C20  119.24  3.000
 QH2  H16  C22  C23  119.54  3.000
 QH2  H16  C22  C21  119.99  3.000
 QH2  C23  C22  C21  120.48  3.000
 QH2  H17  C23  C22  118.63  3.000
 QH2  H17  C23  C18  120.56  3.000
 QH2  C22  C23  C18  120.80  3.000
 QH2  H19  C24  H18  114.23  3.000
 QH2  H19  C24  C17  117.24  3.000
 QH2  H18  C24  C17  118.59  3.000
 QH2  H19  C24  C16  118.26  3.000
 QH2  H18  C24  C16  117.94  3.000
 QH2  C17  C24  C16   60.26  3.000
 QH2  H20  C25  C26  120.51  3.000
 QH2  H20  C25  C11  120.19  3.000
 QH2  C26  C25  C11  119.30  3.000
 QH2  H21  C26  C27  119.78  3.000
 QH2  H21  C26  C25  119.51  3.000
 QH2  C27  C26  C25  120.70  3.000
 QH2  H22  C27  C9   119.68  3.000
 QH2  H22  C27  C26  120.62  3.000
 QH2  C9   C27  C26  119.69  3.000
 QH2  S1   C3   C8   119.64  3.000
 QH2  C8   C3   C4   121.32  3.000
 QH2  S1   C3   C4   118.96  3.000
 QH2  H3   C4   C5   119.96  3.000
 QH2  H3   C4   C3   121.03  3.000
 QH2  C5   C4   C3   119.01  3.000
 QH2  H4   C5   C6   120.18  3.000
 QH2  H4   C5   C4   119.61  3.000
 QH2  C6   C5   C4   120.21  3.000
 QH2  H5   C6   C7   119.86  3.000
 QH2  H5   C6   C5   119.90  3.000
 QH2  C7   C6   C5   120.24  3.000
 QH2  H6   C7   C8   119.57  3.000
 QH2  H6   C7   C6   120.25  3.000
 QH2  C8   C7   C6   120.18  3.000
 QH2  H7   C8   C7   120.04  3.000
 QH2  H7   C8   C3   120.92  3.000
 QH2  C7   C8   C3   119.04  3.000
 QH2  N1   C9   C27  119.28  3.000
 QH2  N1   C9   C10  120.64  3.000
 QH2  C27  C9   C10  120.08  3.000
 QH2  S1   N1   C9   116.01  3.000
 QH2  C9   N1   C2   116.91  3.000
 QH2  S1   N1   C2   117.05  3.000
 QH2  N3   N2   C15  112.59  3.000
 QH2  C15  N2   C11  128.56  3.000
 QH2  N3   N2   C11  118.84  3.000
 QH2  N2   N3   C12  104.97  3.000
 QH2  O3   S1   O2   119.62  3.000
 QH2  O2   S1   N1   106.95  3.000
 QH2  O3   S1   N1   107.38  3.000
 QH2  N1   S1   C3   105.71  3.000
 QH2  O2   S1   C3   108.34  3.000
 QH2  O3   S1   C3   108.03  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
 QH2  CONST_01  C26  C27  C9   C10     0.00   0.0  0
 QH2  CONST_02  C26  C25  C11  C10     0.00   0.0  0
 QH2  CONST_05  C27  C26  C25  C11     0.00   0.0  0
 QH2  CONST_06  C27  C9   C10  C11     0.00   0.0  0
 QH2  CONST_07  C12  N3   N2   C11   180.00   0.0  0
 QH2  CONST_08  C13  C15  N2   C11   180.00   0.0  0
 QH2  CONST_09  C15  N2   N3   C12     0.00   0.0  0
 QH2  CONST_10  N2   C15  C13  C12     0.00   0.0  0
 QH2  CONST_11  N3   N2   C15  C13     0.00   0.0  0
 QH2  CONST_12  N2   N3   C12  C13     0.00   0.0  0
 QH2  CONST_14  N3   C12  C13  C15     0.00   0.0  0
 QH2  CONST_15  C21  C22  C23  C18     0.00   0.0  0
 QH2  CONST_16  C21  C20  C19  C18     0.00   0.0  0
 QH2  CONST_17  C22  C23  C18  C19     0.00   0.0  0
 QH2  CONST_18  C22  C21  C20  C19     0.00   0.0  0
 QH2  CONST_19  C23  C18  C19  C20     0.00   0.0  0
 QH2  CONST_20  C23  C22  C21  C20     0.00   0.0  0
 QH2  CONST_21  C9   C27  C26  C25     0.00   0.0  0
 QH2  CONST_22  C9   C10  C11  C25     0.00   0.0  0
 QH2  CONST_24  N2   C11  C25  C26   180.00   0.0  0
 QH2  CONST_25  C6   C5   C4   C3      0.00   0.0  0
 QH2  CONST_26  C6   C7   C8   C3      0.00   0.0  0
 QH2  CONST_27  C7   C8   C3   C4      0.00   0.0  0
 QH2  CONST_28  C7   C6   C5   C4      0.00   0.0  0
 QH2  CONST_29  C8   C3   C4   C5      0.00   0.0  0
 QH2  CONST_30  C8   C7   C6   C5      0.00   0.0  0
 QH2  CONST_31  N2   C11  C10  C9    180.00   0.0  0
 QH2  CONST_32  C16  C15  N2   C11     0.00   0.0  0
 QH2  CONST_33  C16  C15  C13  C12   180.00   0.0  0
 QH2  CONST_34  N3   N2   C15  C16   180.00   0.0  0
 QH2  CONST_35  C22  C23  C18  C17   180.00   0.0  0
 QH2  CONST_36  C20  C19  C18  C17   180.00   0.0  0
 QH2  CONST_37  N1   C9   C10  C11   180.00   0.0  0
 QH2  CONST_38  N2   C15  C13  C14   180.00   0.0  0
 QH2  CONST_39  C16  C15  C13  C14     0.00   0.0  0
 QH2  CONST_40  N3   C12  C13  C14   180.00   0.0  0
 QH2  CONST_41  N1   C9   C27  C26   180.00   0.0  0
 QH2  CONST_42  S1   C3   C4   C5    180.00   0.0  0
 QH2  CONST_43  S1   C3   C8   C7    180.00   0.0  0
 QH2  CONST_44  H22  C27  C9   C10   180.00   0.0  0
 QH2  CONST_45  H20  C25  C11  C10   180.00   0.0  0
 QH2  CONST_46  H21  C26  C25  C11   180.00   0.0  0
 QH2  CONST_47  H9   C12  C13  C15   180.00   0.0  0
 QH2  CONST_48  H17  C23  C18  C17     0.00   0.0  0
 QH2  CONST_49  H13  C19  C18  C17     0.00   0.0  0
 QH2  CONST_50  H16  C22  C23  C18   180.00   0.0  0
 QH2  CONST_51  H14  C20  C19  C18   180.00   0.0  0
 QH2  CONST_52  H15  C21  C20  C19   180.00   0.0  0
 QH2  CONST_53  H8   C10  C11  C25   180.00   0.0  0
 QH2  CONST_54  H4   C5   C4   C3    180.00   0.0  0
 QH2  CONST_55  H6   C7   C8   C3    180.00   0.0  0
 QH2  CONST_56  H7   C8   C3   C4    180.00   0.0  0
 QH2  CONST_57  H5   C6   C5   C4    180.00   0.0  0
 QH2  CONST_58  H3   C4   C5   C6    180.00   0.0  0
 QH2  Var_01    C24  C16  C15  C13  -124.33  30.0  2
 QH2  Var_02    C17  C24  C16  C15   109.12  30.0  1
 QH2  Var_03    C23  C18  C17  C16    40.87  30.0  2
 QH2  Var_04    O5   C14  C13  C12   -11.49  30.0  2
 QH2  Var_05    C9   N1   S1   C3    -81.41  30.0  3
 QH2  Var_06    O3   S1   C3   C4    -27.11  30.0  2
 QH2  Var_07    O6   C1   C2   N1    -20.93  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
 QH2  chir_01  C16  C24  C15  C17  both
 QH2  chir_02  C17  C24  C16  C18  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
 QH2  plan-1  C11  0.020
 QH2  plan-1  C12  0.020
 QH2  plan-1  C13  0.020
 QH2  plan-1  C14  0.020
 QH2  plan-1  C15  0.020
 QH2  plan-1  C16  0.020
 QH2  plan-1  N2   0.020
 QH2  plan-1  N3   0.020
 QH2  plan-1  H9   0.020
 QH2  plan-2  C17  0.020
 QH2  plan-2  C18  0.020
 QH2  plan-2  C19  0.020
 QH2  plan-2  C20  0.020
 QH2  plan-2  C21  0.020
 QH2  plan-2  C22  0.020
 QH2  plan-2  C23  0.020
 QH2  plan-2  H13  0.020
 QH2  plan-2  H14  0.020
 QH2  plan-2  H15  0.020
 QH2  plan-2  H16  0.020
 QH2  plan-2  H17  0.020
 QH2  plan-3  C10  0.020
 QH2  plan-3  C11  0.020
 QH2  plan-3  C25  0.020
 QH2  plan-3  C26  0.020
 QH2  plan-3  C27  0.020
 QH2  plan-3  C9   0.020
 QH2  plan-3  N1   0.020
 QH2  plan-3  N2   0.020
 QH2  plan-3  H8   0.020
 QH2  plan-3  H20  0.020
 QH2  plan-3  H21  0.020
 QH2  plan-3  H22  0.020
 QH2  plan-4  C3   0.020
 QH2  plan-4  C4   0.020
 QH2  plan-4  C5   0.020
 QH2  plan-4  C6   0.020
 QH2  plan-4  C7   0.020
 QH2  plan-4  C8   0.020
 QH2  plan-4  S1   0.020
 QH2  plan-4  H3   0.020
 QH2  plan-4  H4   0.020
 QH2  plan-4  H5   0.020
 QH2  plan-4  H6   0.020
 QH2  plan-4  H7   0.020
 QH2  plan-5  C2   0.020
 QH2  plan-5  C9   0.020
 QH2  plan-5  N1   0.020
 QH2  plan-5  S1   0.020
 QH2  plan-6  C1   0.020
 QH2  plan-6  C2   0.020
 QH2  plan-6  O1   0.020
 QH2  plan-6  O6   0.020
 QH2  plan-7  C13  0.020
 QH2  plan-7  C14  0.020
 QH2  plan-7  O4   0.020
 QH2  plan-7  O5   0.020

