# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 04:37:40 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1ccccc1c2csc(c2)[C@@H](C)Nc3nc(C)nc4cc(OC)c(OC)cc34
#
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
 AXH  AXH  6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine  ligand  60  32  .  2022-07-24  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_AXH
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
 AXH  N3   N  NH1   0  -0.674  -0.4262  -1.1519   1.1138
 AXH  C4   C  CR6   0   0.535  -1.5661  -1.4435   0.4614
 AXH  C5   C  CR66  0   0.006  -2.4583  -0.4059   0.0333
 AXH  C6   C  CR16  0  -0.473  -2.2656   0.9727   0.2715
 AXH  C7   C  CR6   0   0.339  -3.1637   1.8952  -0.1945
 AXH  C10  C  CR6   0   0.335  -4.3126   1.4567  -0.9235
 AXH  C13  C  CR16  0  -0.475  -4.5093   0.1188  -1.1508
 AXH  C21  C  CR15  0  -0.553   4.2172  -1.0650   2.1296
 AXH  C22  C  CR5   0   0.118   3.8551  -0.6981   0.8625
 AXH  C24  C  CR6   0   0.074   4.7967  -0.0735  -0.0862
 AXH  C26  C  CR16  0  -0.252   7.0324  -0.0489  -1.0341
 AXH  C28  C  CR16  0  -0.289   5.4283   1.5990  -1.7001
 AXH  C12  C  CH3   0  -0.441  -6.2689   2.0877  -2.0881
 AXH  O11  O  O2    0  -0.454  -5.1231   2.4365  -1.3330
 AXH  O8   O  O2    0  -0.460  -3.0720   3.2241  -0.0338
 AXH  C9   C  CH3   0  -0.442  -1.9438   3.7364   0.6455
 AXH  C14  C  CR66  0   0.235  -3.5858  -0.8384  -0.6778
 AXH  N15  N  N     0  -0.487  -3.8271  -2.1515  -0.9337
 AXH  C16  C  CR6   0   0.329  -2.9482  -3.0064  -0.4827
 AXH  C18  C  CH3   0  -0.730  -3.1805  -4.4636  -0.7329
 AXH  N17  N  N     0  -0.497  -1.8320  -2.7095   0.2046
 AXH  C2   C  CH1   0  -0.125   0.4529  -2.1600   1.6766
 AXH  C1   C  CH3   0  -0.682  -0.0039  -2.5885   3.0678
 AXH  C19  C  CR5   0  -0.186   1.8648  -1.6394   1.6355
 AXH  C23  C  CR15  0  -0.243   2.4943  -1.0352   0.5895
 AXH  S20  S  S2    0   0.228   2.9310  -1.7998   2.9795
 AXH  C25  C  CR16  0  -0.302   6.0846  -0.6050  -0.1893
 AXH  C27  C  CR16  0  -0.254   6.7031   1.0611  -1.7977
 AXH  C29  C  CR6   0   0.084   4.4636   1.0510  -0.8587
 AXH  C30  C  CH2   0  -0.384   3.0999   1.6874  -0.8288
 AXH  N31  N  NH1   0  -0.579   2.2200   1.0650  -1.8035
 AXH  C32  C  CH3   0  -0.514   0.8692   1.5808  -1.7423
 AXH  H1   H  HNH1  0   0.405  -0.2767  -0.2094   1.4338
 AXH  H2   H  HCR6  0   0.274  -1.4014   1.3123   0.8261
 AXH  H3   H  HCR6  0   0.283  -5.3716  -0.2439  -1.6937
 AXH  H4   H  HCR5  0   0.291   5.1735  -0.9208   2.6096
 AXH  H5   H  HCR6  0   0.256   8.0214  -0.4838  -1.0955
 AXH  H6   H  HCR6  0   0.250   5.1750   2.4781  -2.2817
 AXH  H7   H  HCH3  0   0.234  -5.9993   1.5859  -3.0205
 AXH  H8   H  HCH3  0   0.234  -6.9464   1.4433  -1.5229
 AXH  H9   H  HCH3  0   0.266  -6.7781   3.0188  -2.3216
 AXH  H10  H  HCH3  0   0.233  -1.8918   3.3794   1.6775
 AXH  H11  H  HCH3  0   0.225  -1.0112   3.4782   0.1355
 AXH  H12  H  HCH3  0   0.266  -2.0510   4.8178   0.6519
 AXH  H13  H  HCH3  0   0.248  -2.3401  -4.8986  -1.2757
 AXH  H14  H  HCH3  0   0.249  -3.2623  -5.0044   0.2113
 AXH  H15  H  HCH3  0   0.242  -4.0900  -4.6240  -1.3066
 AXH  H16  H  HCH1  0   0.281   0.3956  -3.0300   1.0204
 AXH  H17  H  HCH3  0   0.257  -1.0282  -2.9553   3.0195
 AXH  H18  H  HCH3  0   0.241   0.6153  -3.3988   3.4548
 AXH  H19  H  HCH3  0   0.236   0.0301  -1.7565   3.7723
 AXH  H20  H  HCR5  0   0.279   2.0217  -0.8358  -0.3638
 AXH  H21  H  HCR6  0   0.250   6.3414  -1.4816   0.3928
 AXH  H22  H  HCR6  0   0.255   7.4314   1.5077  -2.4617
 AXH  H23  H  HCH2  0   0.239   2.6504   1.5752   0.1612
 AXH  H24  H  HCH2  0   0.227   3.2072   2.7701  -0.9957
 AXH  H25  H  HNH1  0   0.351   2.5980   1.2151  -2.7311
 AXH  H27  H  HCH3  0   0.199   0.7965   2.6761  -1.8011
 AXH  H28  H  HCH3  0   0.237   0.2770   1.1607  -2.5547
 AXH  H29  H  HCH3  0   0.206   0.4041   1.2690  -0.8049

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
 AXH  C1   C2   single    1.526  0.020  1.526
 AXH  C2   C19  single    1.505  0.020  1.505
 AXH  C2   N3   single    1.451  0.020  1.451
 AXH  C25  C26  aromatic  1.386  0.020  1.386
 AXH  C25  C24  aromatic  1.397  0.020  1.397
 AXH  C19  C23  aromatic  1.362  0.020  1.362
 AXH  C19  S20  aromatic  1.723  0.020  1.723
 AXH  C23  C22  aromatic  1.428  0.020  1.428
 AXH  C26  C27  aromatic  1.387  0.020  1.387
 AXH  N3   C4   single    1.345  0.020  1.345
 AXH  S20  C21  aromatic  1.708  0.020  1.708
 AXH  C22  C24  single    1.475  0.020  1.475
 AXH  C22  C21  aromatic  1.368  0.020  1.368
 AXH  C24  C29  aromatic  1.404  0.020  1.404
 AXH  N17  C4   aromatic  1.319  0.020  1.319
 AXH  N17  C16  aromatic  1.344  0.020  1.344
 AXH  C4   C5   aromatic  1.434  0.020  1.434
 AXH  C27  C28  aromatic  1.387  0.020  1.387
 AXH  C18  C16  single    1.497  0.020  1.497
 AXH  C16  N15  aromatic  1.306  0.020  1.306
 AXH  C5   C6   aromatic  1.412  0.020  1.412
 AXH  C5   C14  aromatic  1.401  0.020  1.401
 AXH  C29  C28  aromatic  1.392  0.020  1.392
 AXH  C29  C30  single    1.505  0.020  1.505
 AXH  C6   C7   aromatic  1.369  0.020  1.369
 AXH  C9   O8   single    1.413  0.020  1.413
 AXH  N15  C14  aromatic  1.359  0.020  1.359
 AXH  C14  C13  aromatic  1.412  0.020  1.412
 AXH  C7   O8   single    1.342  0.020  1.342
 AXH  C7   C10  aromatic  1.430  0.020  1.430
 AXH  C30  N31  single    1.453  0.020  1.453
 AXH  C13  C10  aromatic  1.371  0.020  1.371
 AXH  C10  O11  single    1.336  0.020  1.336
 AXH  N31  C32  single    1.447  0.020  1.447
 AXH  O11  C12  single    1.416  0.020  1.416
 AXH  N3   H1   single    0.860  0.020  1.020
 AXH  C6   H2   single    0.930  0.020  1.080
 AXH  C13  H3   single    0.930  0.020  1.080
 AXH  C21  H4   single    0.930  0.020  1.080
 AXH  C26  H5   single    0.930  0.020  1.080
 AXH  C28  H6   single    0.930  0.020  1.080
 AXH  C12  H7   single    0.970  0.020  1.090
 AXH  C12  H8   single    0.970  0.020  1.090
 AXH  C12  H9   single    0.970  0.020  1.090
 AXH  C9   H10  single    0.970  0.020  1.090
 AXH  C9   H11  single    0.970  0.020  1.090
 AXH  C9   H12  single    0.970  0.020  1.090
 AXH  C18  H13  single    0.970  0.020  1.090
 AXH  C18  H14  single    0.970  0.020  1.090
 AXH  C18  H15  single    0.970  0.020  1.090
 AXH  C2   H16  single    0.970  0.020  1.090
 AXH  C1   H17  single    0.970  0.020  1.090
 AXH  C1   H18  single    0.970  0.020  1.090
 AXH  C1   H19  single    0.970  0.020  1.090
 AXH  C23  H20  single    0.930  0.020  1.080
 AXH  C25  H21  single    0.930  0.020  1.080
 AXH  C27  H22  single    0.930  0.020  1.080
 AXH  C30  H23  single    0.970  0.020  1.090
 AXH  C30  H24  single    0.970  0.020  1.090
 AXH  N31  H25  single    0.890  0.020  1.040
 AXH  C32  H27  single    0.970  0.020  1.090
 AXH  C32  H28  single    0.970  0.020  1.090
 AXH  C32  H29  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
 AXH  H1   N3   C2   115.92  3.000
 AXH  H1   N3   C4   118.88  3.000
 AXH  C2   N3   C4   123.42  3.000
 AXH  N17  C4   C5   120.73  3.000
 AXH  C5   C4   N3   121.01  3.000
 AXH  N17  C4   N3   118.25  3.000
 AXH  C14  C5   C6   119.78  3.000
 AXH  C14  C5   C4   115.39  3.000
 AXH  C6   C5   C4   124.83  3.000
 AXH  H2   C6   C7   119.15  3.000
 AXH  H2   C6   C5   120.13  3.000
 AXH  C7   C6   C5   120.71  3.000
 AXH  O8   C7   C10  114.82  3.000
 AXH  C10  C7   C6   119.61  3.000
 AXH  O8   C7   C6   125.57  3.000
 AXH  O11  C10  C13  125.29  3.000
 AXH  O11  C10  C7   114.77  3.000
 AXH  C13  C10  C7   119.94  3.000
 AXH  H3   C13  C14  117.54  3.000
 AXH  H3   C13  C10  121.66  3.000
 AXH  C14  C13  C10  120.81  3.000
 AXH  H4   C21  S20  120.22  3.000
 AXH  H4   C21  C22  127.62  3.000
 AXH  S20  C21  C22  112.15  3.000
 AXH  C23  C22  C24  125.80  3.000
 AXH  C24  C22  C21  122.70  3.000
 AXH  C23  C22  C21  111.47  3.000
 AXH  C29  C24  C25  118.86  3.000
 AXH  C29  C24  C22  122.77  3.000
 AXH  C25  C24  C22  118.34  3.000
 AXH  H5   C26  C27  120.49  3.000
 AXH  H5   C26  C25  119.89  3.000
 AXH  C27  C26  C25  119.62  3.000
 AXH  H6   C28  C29  118.78  3.000
 AXH  H6   C28  C27  119.43  3.000
 AXH  C29  C28  C27  121.78  3.000
 AXH  H9   C12  H8   109.03  3.000
 AXH  H9   C12  H7   109.02  3.000
 AXH  H8   C12  H7   108.88  3.000
 AXH  H9   C12  O11  106.42  3.000
 AXH  H8   C12  O11  111.79  3.000
 AXH  H7   C12  O11  111.63  3.000
 AXH  C12  O11  C10  118.28  3.000
 AXH  C9   O8   C7   118.11  3.000
 AXH  H12  C9   H11  108.77  3.000
 AXH  H12  C9   H10  108.91  3.000
 AXH  H11  C9   H10  108.81  3.000
 AXH  H12  C9   O8   106.55  3.000
 AXH  H11  C9   O8   111.78  3.000
 AXH  H10  C9   O8   111.93  3.000
 AXH  N15  C14  C13  118.41  3.000
 AXH  C13  C14  C5   119.15  3.000
 AXH  N15  C14  C5   122.44  3.000
 AXH  C16  N15  C14  116.60  3.000
 AXH  N17  C16  C18  115.44  3.000
 AXH  C18  C16  N15  118.36  3.000
 AXH  N17  C16  N15  126.21  3.000
 AXH  H15  C18  H14  108.71  3.000
 AXH  H15  C18  H13  108.85  3.000
 AXH  H14  C18  H13  106.90  3.000
 AXH  H15  C18  C16  111.20  3.000
 AXH  H14  C18  C16  110.46  3.000
 AXH  H13  C18  C16  110.60  3.000
 AXH  C16  N17  C4   118.63  3.000
 AXH  H16  C2   C19  107.97  3.000
 AXH  H16  C2   C1   107.99  3.000
 AXH  C19  C2   C1   113.76  3.000
 AXH  H16  C2   N3   106.78  3.000
 AXH  C19  C2   N3   108.50  3.000
 AXH  C1   C2   N3   111.55  3.000
 AXH  H19  C1   H18  108.66  3.000
 AXH  H19  C1   H17  108.36  3.000
 AXH  H18  C1   H17  107.42  3.000
 AXH  H19  C1   C2   111.44  3.000
 AXH  H18  C1   C2   111.23  3.000
 AXH  H17  C1   C2   109.62  3.000
 AXH  S20  C19  C23  110.75  3.000
 AXH  S20  C19  C2   121.79  3.000
 AXH  C23  C19  C2   127.44  3.000
 AXH  H20  C23  C19  123.79  3.000
 AXH  H20  C23  C22  122.74  3.000
 AXH  C19  C23  C22  113.47  3.000
 AXH  C19  S20  C21   92.17  3.000
 AXH  H21  C25  C26  119.34  3.000
 AXH  H21  C25  C24  119.13  3.000
 AXH  C26  C25  C24  121.52  3.000
 AXH  H22  C27  C28  120.11  3.000
 AXH  H22  C27  C26  120.56  3.000
 AXH  C28  C27  C26  119.33  3.000
 AXH  C30  C29  C28  118.25  3.000
 AXH  C30  C29  C24  122.86  3.000
 AXH  C28  C29  C24  118.89  3.000
 AXH  H24  C30  H23  106.17  3.000
 AXH  H24  C30  N31  112.25  3.000
 AXH  H23  C30  N31  108.33  3.000
 AXH  H24  C30  C29  108.93  3.000
 AXH  H23  C30  C29  110.31  3.000
 AXH  N31  C30  C29  110.74  3.000
 AXH  H25  N31  C32  109.53  3.000
 AXH  H25  N31  C30  108.96  3.000
 AXH  C32  N31  C30  112.59  3.000
 AXH  H29  C32  H28  107.36  3.000
 AXH  H29  C32  H27  107.60  3.000
 AXH  H28  C32  H27  107.96  3.000
 AXH  H29  C32  N31  109.40  3.000
 AXH  H28  C32  N31  109.78  3.000
 AXH  H27  C32  N31  114.49  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
 AXH  CONST_01  N15  C16  N17  C4     0.00   0.0  0
 AXH  CONST_02  C7   C6   C5   C4   180.00   0.0  0
 AXH  CONST_03  N15  C14  C5   C4     0.00   0.0  0
 AXH  CONST_04  C13  C14  C5   C4   180.00   0.0  0
 AXH  CONST_05  C16  N17  C4   C5     0.00   0.0  0
 AXH  CONST_06  C10  C7   C6   C5     0.00   0.0  0
 AXH  CONST_07  C16  N15  C14  C5     0.00   0.0  0
 AXH  CONST_08  C10  C13  C14  C5     0.00   0.0  0
 AXH  CONST_09  N17  C4   C5   C6   180.00   0.0  0
 AXH  CONST_10  N15  C14  C5   C6   180.00   0.0  0
 AXH  CONST_11  C13  C14  C5   C6     0.00   0.0  0
 AXH  CONST_12  C13  C10  C7   C6     0.00   0.0  0
 AXH  CONST_13  C14  C5   C6   C7     0.00   0.0  0
 AXH  CONST_14  C14  C13  C10  C7     0.00   0.0  0
 AXH  CONST_15  N15  C14  C13  C10  180.00   0.0  0
 AXH  CONST_16  C16  N15  C14  C13  180.00   0.0  0
 AXH  CONST_17  C23  C19  S20  C21    0.00   0.0  0
 AXH  CONST_18  C19  C23  C22  C21    0.00   0.0  0
 AXH  CONST_21  S20  C19  C23  C22    0.00   0.0  0
 AXH  CONST_22  C26  C25  C24  C22  180.00   0.0  0
 AXH  CONST_23  C28  C29  C24  C22  180.00   0.0  0
 AXH  CONST_24  C19  S20  C21  C22    0.00   0.0  0
 AXH  CONST_25  C27  C26  C25  C24    0.00   0.0  0
 AXH  CONST_26  C19  C23  C22  C24  180.00   0.0  0
 AXH  CONST_27  S20  C21  C22  C24  180.00   0.0  0
 AXH  CONST_28  C27  C28  C29  C24    0.00   0.0  0
 AXH  CONST_29  C29  C24  C25  C26    0.00   0.0  0
 AXH  CONST_30  C29  C28  C27  C26    0.00   0.0  0
 AXH  CONST_31  C25  C26  C27  C28    0.00   0.0  0
 AXH  CONST_32  C25  C24  C29  C28    0.00   0.0  0
 AXH  CONST_33  N17  C4   C5   C14    0.00   0.0  0
 AXH  CONST_34  N17  C16  N15  C14    0.00   0.0  0
 AXH  CONST_37  S20  C21  C22  C23    0.00   0.0  0
 AXH  CONST_38  C16  N17  C4   N3   180.00   0.0  0
 AXH  CONST_39  C6   C5   C4   N3     0.00   0.0  0
 AXH  CONST_40  C14  C5   C4   N3   180.00   0.0  0
 AXH  CONST_41  C18  C16  N17  C4   180.00   0.0  0
 AXH  CONST_42  O8   C7   C6   C5   180.00   0.0  0
 AXH  CONST_43  O11  C10  C7   C6   180.00   0.0  0
 AXH  CONST_44  O8   C7   C10  C13  180.00   0.0  0
 AXH  CONST_45  C2   C19  S20  C21  180.00   0.0  0
 AXH  CONST_46  C2   C19  C23  C22  180.00   0.0  0
 AXH  CONST_47  C30  C29  C24  C22    0.00   0.0  0
 AXH  CONST_48  C14  C13  C10  O11  180.00   0.0  0
 AXH  CONST_49  C18  C16  N15  C14  180.00   0.0  0
 AXH  CONST_50  C30  C29  C24  C25  180.00   0.0  0
 AXH  CONST_51  C30  C29  C28  C27  180.00   0.0  0
 AXH  CONST_52  H2   C6   C5   C4     0.00   0.0  0
 AXH  CONST_53  H3   C13  C14  C5   180.00   0.0  0
 AXH  CONST_54  H20  C23  C22  C21  180.00   0.0  0
 AXH  CONST_55  H21  C25  C24  C22    0.00   0.0  0
 AXH  CONST_56  H5   C26  C25  C24  180.00   0.0  0
 AXH  CONST_57  H4   C21  C22  C24    0.00   0.0  0
 AXH  CONST_58  H6   C28  C29  C24  180.00   0.0  0
 AXH  CONST_59  H22  C27  C26  C25  180.00   0.0  0
 AXH  CONST_60  C2   N3   C4   C5   180.00   0.0  0
 AXH  CONST_61  C2   N3   C4   N17    0.00   0.0  0
 AXH  CONST_62  H1   N3   C4   C5     0.00   0.0  0
 AXH  Var_01    N31  C30  C29  C24  -88.36  30.0  2
 AXH  Var_02    H13  C18  C16  N15  122.31  30.0  2
 AXH  Var_03    C32  N31  C30  C29  175.81  30.0  3
 AXH  Var_04    H10  C9   O8   C7   -62.08  30.0  3
 AXH  Var_05    H7   C12  O11  C10  -60.79  30.0  3
 AXH  Var_06    H27  C32  N31  C30   52.62  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
 AXH  chir_01  C2  C1  C19  N3  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
 AXH  plan-1  C21  0.020
 AXH  plan-1  C22  0.020
 AXH  plan-1  C24  0.020
 AXH  plan-1  C2   0.020
 AXH  plan-1  C19  0.020
 AXH  plan-1  C23  0.020
 AXH  plan-1  S20  0.020
 AXH  plan-1  H4   0.020
 AXH  plan-1  H20  0.020
 AXH  plan-2  C22  0.020
 AXH  plan-2  C24  0.020
 AXH  plan-2  C26  0.020
 AXH  plan-2  C28  0.020
 AXH  plan-2  C25  0.020
 AXH  plan-2  C27  0.020
 AXH  plan-2  C29  0.020
 AXH  plan-2  C30  0.020
 AXH  plan-2  H5   0.020
 AXH  plan-2  H6   0.020
 AXH  plan-2  H21  0.020
 AXH  plan-2  H22  0.020
 AXH  plan-3  N3   0.020
 AXH  plan-3  C4   0.020
 AXH  plan-3  C5   0.020
 AXH  plan-3  C6   0.020
 AXH  plan-3  C7   0.020
 AXH  plan-3  C10  0.020
 AXH  plan-3  C13  0.020
 AXH  plan-3  O11  0.020
 AXH  plan-3  O8   0.020
 AXH  plan-3  C14  0.020
 AXH  plan-3  N15  0.020
 AXH  plan-3  C16  0.020
 AXH  plan-3  C18  0.020
 AXH  plan-3  N17  0.020
 AXH  plan-3  H2   0.020
 AXH  plan-3  H3   0.020
 AXH  plan-4  N3   0.020
 AXH  plan-4  C4   0.020
 AXH  plan-4  C2   0.020
 AXH  plan-4  H1   0.020

