# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 10:30:59 2022
#   Inital geometry file: a 129 line input string
#   Ligand name: methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34
#
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
 5XI  5XI  "methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate"  ligand  55  27  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5XI
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
 5XI  C14  C  CH1   0  -0.059  130.3136  133.9254  152.8320
 5XI  C13  C  CH2   0  -0.442  129.6940  133.6009  149.5401
 5XI  C12  C  CH2   0  -0.317  129.5461  132.7345  150.7934
 5XI  C16  C  CH2   0  -0.322  130.5645  134.4553  155.2855
 5XI  C17  C  CH2   0  -0.315  130.4192  136.2871  153.7101
 5XI  C20  C  CH3   0  -0.407  133.6616  138.0755  155.5133
 5XI  C11  C  CH2   0  -0.327  131.9037  132.8287  151.2521
 5XI  C8   C  CH3   0  -0.535  131.9211  134.2306  144.1727
 5XI  C6   C  CR56  0   0.329  131.2826  135.4839  147.5206
 5XI  C7   C  CR5   0   0.670  131.5329  133.4760  146.5175
 5XI  C2   C  CR16  0  -0.276  131.1400  137.8393  147.8281
 5XI  C5   C  CR56  0   0.323  131.5192  135.6974  146.1565
 5XI  C4   C  CR16  0  -0.321  131.5706  136.9658  145.6121
 5XI  C3   C  CR16  0  -0.274  131.3764  138.0432  146.4736
 5XI  C1   C  CR16  0  -0.316  131.0897  136.5571  148.3728
 5XI  C10  C  CH2   0  -0.442  132.1629  133.6750  149.9993
 5XI  C15  C  CH2   0  -0.426  130.8978  133.4690  154.1723
 5XI  C18  C  CH2   0  -0.462  130.7557  135.3663  152.5408
 5XI  C9   C  CH1   0  -0.086  131.0870  133.3878  148.9568
 5XI  N1   N  NR5   0  -0.586  131.6675  134.4614  145.5707
 5XI  N2   N  NR5   0  -0.614  131.2971  134.1148  147.7172
 5XI  N3   N  NT    0  -0.416  130.5668  132.9379  151.7970
 5XI  N4   N  NT    0  -0.475  131.0137  135.7916  154.9397
 5XI  O1   O  O     0  -0.500  131.6070  132.2740  146.3314
 5XI  O2   O  O     0  -0.522  132.7297  135.7733  156.4332
 5XI  O3   O  O2    0  -0.478  132.5222  137.4402  154.9478
 5XI  H1   H  HCH1  0   0.223  129.2246  133.9481  152.9614
 5XI  H2   H  HCH2  0   0.233  129.5245  134.6523  149.7840
 5XI  H3   H  HCH2  0   0.241  128.9365  133.3155  148.8058
 5XI  H4   H  HCH2  0   0.242  128.5640  132.8905  151.2426
 5XI  H5   H  HCH2  0   0.221  129.5780  131.6833  150.4773
 5XI  H6   H  HCH2  0   0.240  129.4805  134.4911  155.4335
 5XI  H7   H  HCH2  0   0.263  131.0080  134.1482  156.2284
 5XI  H8   H  HCH2  0   0.269  130.7389  137.3050  153.5098
 5XI  H9   H  HCH2  0   0.239  129.3343  136.3176  153.8535
 5XI  H10  H  HCH3  0   0.244  133.8214  138.9751  154.9250
 5XI  H11  H  HCH3  0   0.231  133.4952  138.3553  156.5537
 5XI  H12  H  HCH3  0   0.231  134.5506  137.4479  155.4510
 5XI  H13  H  HCH2  0   0.228  132.0816  131.7784  150.9874
 5XI  H14  H  HCH2  0   0.246  132.6389  133.0730  152.0206
 5XI  H15  H  HCH3  0   0.267  132.0084  133.1624  143.9985
 5XI  H16  H  HCH3  0   0.253  131.1058  134.6191  143.5625
 5XI  H17  H  HCH3  0   0.253  132.8495  134.7120  143.8660
 5XI  H18  H  HCR6  0   0.252  130.9913  138.6905  148.4792
 5XI  H19  H  HCR6  0   0.270  131.7532  137.1199  144.5566
 5XI  H20  H  HCR6  0   0.253  131.4097  139.0502  146.0798
 5XI  H21  H  HCR6  0   0.276  130.9039  136.4263  149.4292
 5XI  H22  H  HCH2  0   0.243  133.1470  133.4265  149.5940
 5XI  H23  H  HCH2  0   0.235  132.1804  134.7358  150.2540
 5XI  H24  H  HCH2  0   0.235  130.4931  132.4866  154.4244
 5XI  H25  H  HCH2  0   0.225  131.9850  133.3630  154.1016
 5XI  H26  H  HCH2  0   0.226  131.8347  135.4075  152.3636
 5XI  H27  H  HCH2  0   0.250  130.2624  135.7419  151.6417
 5XI  H28  H  HCH1  0   0.256  131.1668  132.3325  148.6820
 5XI  C19  C  C     0   0.752  132.1364  136.2877  155.5046

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
 5XI  C8   N1   single    1.439  0.020  1.439
 5XI  C4   C3   aromatic  1.393  0.020  1.393
 5XI  C4   C5   aromatic  1.381  0.020  1.381
 5XI  N1   C5   single    1.376  0.020  1.376
 5XI  N1   C7   single    1.373  0.020  1.373
 5XI  C3   C2   aromatic  1.390  0.020  1.390
 5XI  C5   C6   aromatic  1.401  0.020  1.401
 5XI  C7   O1   double    1.218  0.020  1.218
 5XI  C7   N2   single    1.379  0.020  1.379
 5XI  C2   C1   aromatic  1.394  0.020  1.394
 5XI  C6   N2   single    1.383  0.020  1.383
 5XI  C6   C1   aromatic  1.384  0.020  1.384
 5XI  N2   C9   single    1.452  0.020  1.452
 5XI  C9   C13  single    1.525  0.020  1.525
 5XI  C9   C10  single    1.525  0.020  1.525
 5XI  C13  C12  single    1.531  0.020  1.531
 5XI  C10  C11  single    1.534  0.020  1.534
 5XI  C12  N3   single    1.446  0.020  1.446
 5XI  C11  N3   single    1.448  0.020  1.448
 5XI  N3   C14  single    1.453  0.020  1.453
 5XI  C18  C14  single    1.535  0.020  1.535
 5XI  C18  C17  single    1.526  0.020  1.526
 5XI  C14  C15  single    1.532  0.020  1.532
 5XI  C15  C16  single    1.524  0.020  1.524
 5XI  C17  N4   single    1.453  0.020  1.453
 5XI  N4   C16  single    1.452  0.020  1.452
 5XI  N4   C19  single    1.351  0.020  1.351
 5XI  O3   C19  single    1.337  0.020  1.337
 5XI  O3   C20  single    1.422  0.020  1.422
 5XI  C19  O2   double    1.216  0.020  1.216
 5XI  C14  H1   single    0.970  0.020  1.090
 5XI  C13  H2   single    0.970  0.020  1.090
 5XI  C13  H3   single    0.970  0.020  1.090
 5XI  C12  H4   single    0.970  0.020  1.090
 5XI  C12  H5   single    0.970  0.020  1.090
 5XI  C16  H6   single    0.970  0.020  1.090
 5XI  C16  H7   single    0.970  0.020  1.090
 5XI  C17  H8   single    0.970  0.020  1.090
 5XI  C17  H9   single    0.970  0.020  1.090
 5XI  C20  H10  single    0.970  0.020  1.090
 5XI  C20  H11  single    0.970  0.020  1.090
 5XI  C20  H12  single    0.970  0.020  1.090
 5XI  C11  H13  single    0.970  0.020  1.090
 5XI  C11  H14  single    0.970  0.020  1.090
 5XI  C8   H15  single    0.970  0.020  1.090
 5XI  C8   H16  single    0.970  0.020  1.090
 5XI  C8   H17  single    0.970  0.020  1.090
 5XI  C2   H18  single    0.930  0.020  1.080
 5XI  C4   H19  single    0.930  0.020  1.080
 5XI  C3   H20  single    0.930  0.020  1.080
 5XI  C1   H21  single    0.930  0.020  1.080
 5XI  C10  H22  single    0.970  0.020  1.090
 5XI  C10  H23  single    0.970  0.020  1.090
 5XI  C15  H24  single    0.970  0.020  1.090
 5XI  C15  H25  single    0.970  0.020  1.090
 5XI  C18  H26  single    0.970  0.020  1.090
 5XI  C18  H27  single    0.970  0.020  1.090
 5XI  C9   H28  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
 5XI  H1   C14  N3   105.73  3.000
 5XI  H1   C14  C18  106.79  3.000
 5XI  N3   C14  C18  116.92  3.000
 5XI  H1   C14  C15  106.35  3.000
 5XI  C18  C14  C15  109.63  3.000
 5XI  N3   C14  C15  110.76  3.000
 5XI  H3   C13  H2   107.08  3.000
 5XI  H3   C13  C9   109.85  3.000
 5XI  H2   C13  C9   111.19  3.000
 5XI  H3   C13  C12  109.59  3.000
 5XI  H2   C13  C12  110.30  3.000
 5XI  C9   C13  C12  108.80  3.000
 5XI  H5   C12  H4   106.35  3.000
 5XI  H5   C12  N3   108.30  3.000
 5XI  H4   C12  N3   109.24  3.000
 5XI  H5   C12  C13  107.66  3.000
 5XI  H4   C12  C13  110.07  3.000
 5XI  N3   C12  C13  114.87  3.000
 5XI  H7   C16  H6   107.22  3.000
 5XI  H7   C16  N4   109.92  3.000
 5XI  H6   C16  N4   107.97  3.000
 5XI  H7   C16  C15  111.21  3.000
 5XI  H6   C16  C15  109.66  3.000
 5XI  N4   C16  C15  110.74  3.000
 5XI  H9   C17  H8   106.85  3.000
 5XI  H9   C17  N4   107.70  3.000
 5XI  H8   C17  N4   110.82  3.000
 5XI  H9   C17  C18  109.62  3.000
 5XI  H8   C17  C18  111.07  3.000
 5XI  N4   C17  C18  110.64  3.000
 5XI  H12  C20  H11  109.07  3.000
 5XI  H12  C20  H10  109.01  3.000
 5XI  H11  C20  H10  109.07  3.000
 5XI  H12  C20  O3   111.93  3.000
 5XI  H11  C20  O3   111.84  3.000
 5XI  H10  C20  O3   105.81  3.000
 5XI  H14  C11  H13  105.95  3.000
 5XI  H14  C11  N3   109.89  3.000
 5XI  H13  C11  N3   108.22  3.000
 5XI  H14  C11  C10  109.74  3.000
 5XI  H13  C11  C10  107.68  3.000
 5XI  N3   C11  C10  114.95  3.000
 5XI  H17  C8   H16  108.79  3.000
 5XI  H17  C8   H15  108.71  3.000
 5XI  H16  C8   H15  108.72  3.000
 5XI  H17  C8   N1   110.65  3.000
 5XI  H16  C8   N1   110.78  3.000
 5XI  H15  C8   N1   109.13  3.000
 5XI  N2   C6   C1   132.96  3.000
 5XI  C1   C6   C5   120.33  3.000
 5XI  N2   C6   C5   106.71  3.000
 5XI  O1   C7   N2   126.88  3.000
 5XI  N2   C7   N1   106.50  3.000
 5XI  O1   C7   N1   126.62  3.000
 5XI  H18  C2   C1   118.92  3.000
 5XI  H18  C2   C3   119.63  3.000
 5XI  C1   C2   C3   121.45  3.000
 5XI  N1   C5   C4   130.78  3.000
 5XI  N1   C5   C6   107.21  3.000
 5XI  C4   C5   C6   122.01  3.000
 5XI  H19  C4   C3   121.10  3.000
 5XI  H19  C4   C5   121.43  3.000
 5XI  C3   C4   C5   117.47  3.000
 5XI  H20  C3   C4   119.38  3.000
 5XI  H20  C3   C2   119.77  3.000
 5XI  C4   C3   C2   120.86  3.000
 5XI  H21  C1   C2   119.97  3.000
 5XI  H21  C1   C6   122.15  3.000
 5XI  C2   C1   C6   117.88  3.000
 5XI  H23  C10  H22  107.05  3.000
 5XI  H23  C10  C9   110.73  3.000
 5XI  H22  C10  C9   109.80  3.000
 5XI  H23  C10  C11  110.40  3.000
 5XI  H22  C10  C11  109.24  3.000
 5XI  C9   C10  C11  109.58  3.000
 5XI  H25  C15  H24  107.21  3.000
 5XI  H25  C15  C16  109.09  3.000
 5XI  H24  C15  C16  109.42  3.000
 5XI  H25  C15  C14  110.56  3.000
 5XI  H24  C15  C14  109.19  3.000
 5XI  C16  C15  C14  111.28  3.000
 5XI  H27  C18  H26  107.40  3.000
 5XI  H27  C18  C17  108.89  3.000
 5XI  H26  C18  C17  108.59  3.000
 5XI  H27  C18  C14  110.42  3.000
 5XI  H26  C18  C14  110.49  3.000
 5XI  C17  C18  C14  110.95  3.000
 5XI  H28  C9   N2   104.96  3.000
 5XI  H28  C9   C10  107.58  3.000
 5XI  N2   C9   C10  112.77  3.000
 5XI  H28  C9   C13  107.32  3.000
 5XI  C10  C9   C13  110.88  3.000
 5XI  N2   C9   C13  112.87  3.000
 5XI  C5   N1   C7   109.91  3.000
 5XI  C7   N1   C8   124.88  3.000
 5XI  C5   N1   C8   125.21  3.000
 5XI  C9   N2   C7   122.35  3.000
 5XI  C9   N2   C6   127.97  3.000
 5XI  C7   N2   C6   109.67  3.000
 5XI  C11  N3   C12  112.33  3.000
 5XI  C11  N3   C14  118.71  3.000
 5XI  C12  N3   C14  117.85  3.000
 5XI  C19  N4   C17  124.65  3.000
 5XI  C19  N4   C16  119.71  3.000
 5XI  C17  N4   C16  112.89  3.000
 5XI  C20  O3   C19  116.80  3.000
 5XI  O3   C19  O2   122.81  3.000
 5XI  O2   C19  N4   124.70  3.000
 5XI  O3   C19  N4   112.47  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
 5XI  CONST_01  C3   C4   C5   C6      0.00   0.0  0
 5XI  CONST_02  C3   C2   C1   C6      0.00   0.0  0
 5XI  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 5XI  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 5XI  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 5XI  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 5XI  CONST_07  C7   N1   C5   C6      0.00   0.0  0
 5XI  CONST_08  N1   C7   N2   C6      0.00   0.0  0
 5XI  CONST_09  C5   C6   N2   C7      0.00   0.0  0
 5XI  CONST_10  N2   C7   N1   C5      0.00   0.0  0
 5XI  CONST_11  C9   N2   C6   C5    180.00   0.0  0
 5XI  CONST_12  N1   C7   N2   C9    180.00   0.0  0
 5XI  CONST_13  N2   C6   C5   N1      0.00   0.0  0
 5XI  CONST_14  C6   C5   N1   C8    180.00   0.0  0
 5XI  CONST_15  N2   C7   N1   C8    180.00   0.0  0
 5XI  CONST_16  O1   C7   N2   C6    180.00   0.0  0
 5XI  CONST_17  O1   C7   N1   C5    180.00   0.0  0
 5XI  CONST_18  O1   C7   N2   C9      0.00   0.0  0
 5XI  CONST_19  H19  C4   C5   C6    180.00   0.0  0
 5XI  CONST_20  H18  C2   C1   C6    180.00   0.0  0
 5XI  CONST_21  H19  C4   C3   C2    180.00   0.0  0
 5XI  CONST_22  H20  C3   C4   C5    180.00   0.0  0
 5XI  CONST_23  H21  C1   C6   C5    180.00   0.0  0
 5XI  CONST_24  H18  C2   C3   C4    180.00   0.0  0
 5XI  CONST_25  H21  C1   C2   C3    180.00   0.0  0
 5XI  CONST_26  H20  C3   C2   C1    180.00   0.0  0
 5XI  CONST_27  H19  C4   C5   N1      0.00   0.0  0
 5XI  CONST_28  H21  C1   C6   N2      0.00   0.0  0
 5XI  CONST_29  O1   C7   N1   C8      0.00   0.0  0
 5XI  Var_01    C13  C12  N3   C14    91.35  30.0  1
 5XI  Var_02    C10  C11  N3   C14   -92.42  30.0  1
 5XI  Var_03    N4   C17  C18  C14    55.98  30.0  1
 5XI  Var_04    N4   C16  C15  C14   -55.53  30.0  1
 5XI  Var_05    C11  N3   C12  C13   -52.19  30.0  1
 5XI  Var_06    C10  C11  N3   C12    50.78  30.0  1
 5XI  Var_07    C18  C17  N4   C16   -59.16  30.0  1
 5XI  Var_08    C15  C16  N4   C17    58.85  30.0  1
 5XI  Var_09    N3   C12  C13  C9     54.80  30.0  1
 5XI  Var_10    N3   C11  C10  C9    -52.40  30.0  1
 5XI  Var_11    C18  C17  N4   C19   101.87  30.0  1
 5XI  Var_12    C15  C16  N4   C19  -103.22  30.0  1
 5XI  Var_13    H4   C12  N3   C14   -32.86  30.0  1
 5XI  Var_14    H5   C12  N3   C14  -148.29  30.0  1
 5XI  Var_15    H13  C11  N3   C14   147.20  30.0  1
 5XI  Var_16    H14  C11  N3   C14    31.94  30.0  1
 5XI  Var_17    H8   C17  C18  C14   179.50  30.0  1
 5XI  Var_18    H9   C17  C18  C14   -62.65  30.0  1
 5XI  Var_19    H6   C16  C15  C14    63.53  30.0  1
 5XI  Var_20    H7   C16  C15  C14  -178.05  30.0  1
 5XI  Var_21    H13  C11  N3   C12   -69.60  30.0  1
 5XI  Var_22    H14  C11  N3   C12   175.14  30.0  1
 5XI  Var_23    H8   C17  N4   C16   177.17  30.0  1
 5XI  Var_24    H9   C17  N4   C16    60.63  30.0  1
 5XI  Var_25    H6   C16  N4   C17   -61.22  30.0  1
 5XI  Var_26    H7   C16  N4   C17  -177.88  30.0  1
 5XI  Var_27    H4   C12  N3   C11  -176.41  30.0  1
 5XI  Var_28    H5   C12  N3   C11    68.16  30.0  1
 5XI  Var_29    H4   C12  C13  C9    178.57  30.0  1
 5XI  Var_30    H5   C12  C13  C9    -65.91  30.0  1
 5XI  Var_31    H13  C11  C10  C9     68.27  30.0  1
 5XI  Var_32    H14  C11  C10  C9   -176.85  30.0  1
 5XI  Var_33    H2   C13  C12  N3    -67.42  30.0  1
 5XI  Var_34    H3   C13  C12  N3    174.92  30.0  1
 5XI  Var_35    H22  C10  C11  N3   -172.73  30.0  1
 5XI  Var_36    H23  C10  C11  N3     69.81  30.0  1
 5XI  Var_37    H26  C18  C17  N4    -65.63  30.0  1
 5XI  Var_38    H27  C18  C17  N4    177.71  30.0  1
 5XI  Var_39    H24  C15  C16  N4   -176.28  30.0  1
 5XI  Var_40    H25  C15  C16  N4     66.72  30.0  1
 5XI  Var_41    O3   C19  N4   C16   171.01  30.0  2
 5XI  Var_42    O2   C19  N4   C16   -10.36  30.0  2
 5XI  Var_43    O3   C19  N4   C17    11.17  30.0  2
 5XI  Var_44    O2   C19  N4   C17  -170.19  30.0  2
 5XI  Var_45    H8   C17  N4   C19   -21.80  30.0  1
 5XI  Var_46    H9   C17  N4   C19  -138.34  30.0  1
 5XI  Var_47    H6   C16  N4   C19   136.71  30.0  1
 5XI  Var_48    H7   C16  N4   C19    20.05  30.0  1
 5XI  Var_49    H15  C8   N1   C7     -1.21  30.0  3
 5XI  Var_50    H16  C8   N1   C7    118.47  30.0  3
 5XI  Var_51    H17  C8   N1   C7   -120.78  30.0  3
 5XI  Var_52    H15  C8   N1   C5    179.05  30.0  3
 5XI  Var_53    H16  C8   N1   C5    -61.28  30.0  3
 5XI  Var_54    H17  C8   N1   C5     59.47  30.0  3
 5XI  Var_55    N4   C19  O3   C20   177.22  30.0  3
 5XI  Var_56    O2   C19  O3   C20    -1.44  30.0  3
 5XI  Var_57    H10  C20  O3   C19   179.29  30.0  3
 5XI  Var_58    H11  C20  O3   C19   -62.07  30.0  3
 5XI  Var_59    H12  C20  O3   C19    60.67  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
 5XI  chir_01  C14  N3  C18  C15  positiv
 5XI  chir_02  C9   N2  C10  C13  negativ

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
 5XI  plan-1  C8   0.020
 5XI  plan-1  C6   0.020
 5XI  plan-1  C7   0.020
 5XI  plan-1  C2   0.020
 5XI  plan-1  C5   0.020
 5XI  plan-1  C4   0.020
 5XI  plan-1  C3   0.020
 5XI  plan-1  C1   0.020
 5XI  plan-1  C9   0.020
 5XI  plan-1  N1   0.020
 5XI  plan-1  N2   0.020
 5XI  plan-1  O1   0.020
 5XI  plan-1  H18  0.020
 5XI  plan-1  H19  0.020
 5XI  plan-1  H20  0.020
 5XI  plan-1  H21  0.020
 5XI  plan-2  N4   0.020
 5XI  plan-2  O2   0.020
 5XI  plan-2  O3   0.020
 5XI  plan-2  C19  0.020

