# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 05:36:15 2022
#   Inital geometry file: a 124 line input string
#   Ligand name: 4-methyl-~{N}-undecyl-3,4,5,6-tetrahydro-2~{H}-pyridine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCNC(=O)[N+]1CCC(C)CC1
#
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
 UBQ  UBQ  "4-methyl-~{N}-undecyl-pyridine-1-carboxamide"
  ligand  57  21  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UBQ
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
 UBQ  C4   C  CH2   0  -0.425  -21.0407  -33.7303  -0.7904
 UBQ  C14  C  CH2   0  -0.417  -12.3343  -29.4008   4.5201
 UBQ  C5   C  CH2   0  -0.433  -19.7629  -33.9252  -1.5996
 UBQ  C6   C  CH2   0  -0.425  -19.4286  -32.7532  -2.5211
 UBQ  C11  C  CH2   0  -0.273  -16.5782  -28.6845   1.5313
 UBQ  C7   C  CH2   0  -0.429  -19.2072  -31.4152  -1.8186
 UBQ  C8   C  CH2   0  -0.414  -18.0533  -31.4121  -0.8227
 UBQ  C9   C  CH2   0  -0.416  -17.8661  -30.0608  -0.1456
 UBQ  C10  C  CH2   0  -0.426  -16.6496  -30.0035   0.7698
 UBQ  C12  C  C     0   0.730  -14.2188  -28.0972   1.8164
 UBQ  C13  C  CH2   0  -0.338  -13.1703  -28.1952   4.0920
 UBQ  N1   N  NH1   0  -0.685  -15.4001  -28.5236   2.3531
 UBQ  N2   N  NT    0  -0.499  -13.1461  -28.0366   2.6510
 UBQ  C3   C  CH2   0  -0.410  -21.4280  -34.9359   0.0621
 UBQ  C1   C  CH3   0  -0.657  -20.9382  -36.3600   2.1039
 UBQ  C2   C  CH2   0  -0.422  -20.4605  -35.2284   1.2040
 UBQ  O1   O  O     0  -0.550  -14.1316  -27.7576   0.6380
 UBQ  C15  C  CH1   0  -0.217  -11.0934  -29.5589   3.6233
 UBQ  C16  C  CH3   0  -0.656   -9.9321  -30.1896   4.3774
 UBQ  C17  C  CH2   0  -0.481  -10.7298  -28.2037   3.0230
 UBQ  C18  C  CH2   0  -0.251  -11.8404  -27.7064   2.0957
 UBQ  H1   H  HCH2  0   0.210  -20.9423  -32.8571  -0.1371
 UBQ  H2   H  HCH2  0   0.213  -21.8606  -33.5012  -1.4793
 UBQ  H4   H  HCH2  0   0.215  -19.8674  -34.8288  -2.2095
 UBQ  H5   H  HCH2  0   0.216  -18.9204  -34.1171  -0.9294
 UBQ  H6   H  HCH2  0   0.214  -18.5314  -33.0022  -3.0968
 UBQ  H7   H  HCH2  0   0.213  -20.2339  -32.6364  -3.2538
 UBQ  H8   H  HCH2  0   0.230  -16.6351  -27.8489   0.8332
 UBQ  H9   H  HCH2  0   0.233  -17.4486  -28.5971   2.1858
 UBQ  H10  H  HCH2  0   0.217  -19.0168  -30.6503  -2.5780
 UBQ  H11  H  HCH2  0   0.210  -20.1243  -31.1016  -1.3102
 UBQ  H12  H  HCH2  0   0.213  -18.2174  -32.1724  -0.0532
 UBQ  H13  H  HCH2  0   0.206  -17.1292  -31.6966  -1.3385
 UBQ  H14  H  HCH2  0   0.210  -17.7757  -29.2782  -0.9068
 UBQ  H15  H  HCH2  0   0.208  -18.7689  -29.8213   0.4276
 UBQ  H16  H  HCH2  0   0.212  -16.6809  -30.8340   1.4824
 UBQ  H17  H  HCH2  0   0.218  -15.7392  -30.1326   0.1780
 UBQ  H18  H  HCH2  0   0.247  -12.7682  -27.2839   4.5461
 UBQ  H19  H  HNH1  0   0.390  -15.3810  -29.0780   3.1922
 UBQ  H20  H  HCH2  0   0.213  -22.4237  -34.7647   0.4841
 UBQ  H21  H  HCH2  0   0.204  -21.5182  -35.8231  -0.5746
 UBQ  H22  H  HCH3  0   0.224  -20.2351  -36.5510   2.9153
 UBQ  H23  H  HCH3  0   0.214  -21.9054  -36.1251   2.5523
 UBQ  H24  H  HCH3  0   0.214  -21.0542  -37.2885   1.5418
 UBQ  H25  H  HCH2  0   0.215  -19.4729  -35.4770   0.8063
 UBQ  H26  H  HCH2  0   0.207  -20.3264  -34.3186   1.7981
 UBQ  H27  H  HCH3  0   0.226  -10.2193  -31.1465   4.8169
 UBQ  H28  H  HCH3  0   0.224   -9.0803  -30.3681   3.7192
 UBQ  H29  H  HCH3  0   0.215   -9.5957  -29.5420   5.1905
 UBQ  H31  H  HCH2  0   0.225  -11.7408  -26.6284   1.9265
 UBQ  H34  H  HCH2  0   0.245   -9.8049  -28.2701   2.4458
 UBQ  H30  H  HCH2  0   0.222  -12.0321  -29.2583   5.5616
 UBQ  H32  H  HCH2  0   0.255  -14.1893  -28.2694   4.4638
 UBQ  H33  H  HCH1  0   0.222  -11.3560  -30.2230   2.7917
 UBQ  H35  H  HCH2  0   0.226  -10.5377  -27.4851   3.8258
 UBQ  H36  H  HCH2  0   0.234  -11.7373  -28.1932   1.1256
 UBQ  H3   H  HCH2  0   0.232  -12.9352  -30.3126   4.4890

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
 UBQ  C6   C5   single  1.528  0.020  1.528
 UBQ  C6   C7   single  1.527  0.020  1.527
 UBQ  C4   C5   single  1.525  0.020  1.525
 UBQ  C4   C3   single  1.526  0.020  1.526
 UBQ  C3   C2   single  1.525  0.020  1.525
 UBQ  C7   C8   single  1.524  0.020  1.524
 UBQ  C8   C9   single  1.523  0.020  1.523
 UBQ  C2   C1   single  1.523  0.020  1.523
 UBQ  O1   C12  double  1.229  0.020  1.229
 UBQ  C9   C10  single  1.524  0.020  1.524
 UBQ  C10  C11  single  1.525  0.020  1.525
 UBQ  C18  C17  single  1.530  0.020  1.530
 UBQ  C18  N2   single  1.457  0.020  1.457
 UBQ  C12  N2   single  1.360  0.020  1.360
 UBQ  C12  N1   single  1.366  0.020  1.366
 UBQ  C17  C15  single  1.526  0.020  1.526
 UBQ  C11  N1   single  1.445  0.020  1.445
 UBQ  N2   C13  single  1.450  0.020  1.450
 UBQ  C15  C16  single  1.521  0.020  1.521
 UBQ  C15  C14  single  1.539  0.020  1.539
 UBQ  C13  C14  single  1.528  0.020  1.528
 UBQ  C4   H1   single  0.970  0.020  1.090
 UBQ  C4   H2   single  0.970  0.020  1.090
 UBQ  C14  H3   single  0.970  0.020  1.090
 UBQ  C5   H4   single  0.970  0.020  1.090
 UBQ  C5   H5   single  0.970  0.020  1.090
 UBQ  C6   H6   single  0.970  0.020  1.090
 UBQ  C6   H7   single  0.970  0.020  1.090
 UBQ  C11  H8   single  0.970  0.020  1.090
 UBQ  C11  H9   single  0.970  0.020  1.090
 UBQ  C7   H10  single  0.970  0.020  1.090
 UBQ  C7   H11  single  0.970  0.020  1.090
 UBQ  C8   H12  single  0.970  0.020  1.090
 UBQ  C8   H13  single  0.970  0.020  1.090
 UBQ  C9   H14  single  0.970  0.020  1.090
 UBQ  C9   H15  single  0.970  0.020  1.090
 UBQ  C10  H16  single  0.970  0.020  1.090
 UBQ  C10  H17  single  0.970  0.020  1.090
 UBQ  C13  H18  single  0.970  0.020  1.090
 UBQ  N1   H19  single  0.890  0.020  1.040
 UBQ  C3   H20  single  0.970  0.020  1.090
 UBQ  C3   H21  single  0.970  0.020  1.090
 UBQ  C1   H22  single  0.970  0.020  1.090
 UBQ  C1   H23  single  0.970  0.020  1.090
 UBQ  C1   H24  single  0.970  0.020  1.090
 UBQ  C2   H25  single  0.970  0.020  1.090
 UBQ  C2   H26  single  0.970  0.020  1.090
 UBQ  C16  H27  single  0.970  0.020  1.090
 UBQ  C16  H28  single  0.970  0.020  1.090
 UBQ  C16  H29  single  0.970  0.020  1.090
 UBQ  C18  H31  single  0.970  0.020  1.090
 UBQ  C17  H34  single  0.970  0.020  1.090
 UBQ  C14  H30  single  0.970  0.020  1.090
 UBQ  C13  H32  single  0.970  0.020  1.090
 UBQ  C15  H33  single  0.970  0.020  1.090
 UBQ  C17  H35  single  0.970  0.020  1.090
 UBQ  C18  H36  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
 UBQ  H2   C4   H1   106.00  3.000
 UBQ  H2   C4   C3   109.06  3.000
 UBQ  H1   C4   C3   108.63  3.000
 UBQ  H2   C4   C5   108.68  3.000
 UBQ  H1   C4   C5   110.07  3.000
 UBQ  C3   C4   C5   114.08  3.000
 UBQ  H30  C14  H3   106.73  3.000
 UBQ  H30  C14  C15  110.20  3.000
 UBQ  H3   C14  C15  109.95  3.000
 UBQ  H30  C14  C13  108.37  3.000
 UBQ  H3   C14  C13  110.46  3.000
 UBQ  C15  C14  C13  111.03  3.000
 UBQ  H5   C5   H4   105.67  3.000
 UBQ  H5   C5   C6   109.61  3.000
 UBQ  H4   C5   C6   108.54  3.000
 UBQ  H5   C5   C4   110.04  3.000
 UBQ  H4   C5   C4   108.73  3.000
 UBQ  C6   C5   C4   113.91  3.000
 UBQ  H7   C6   H6   105.97  3.000
 UBQ  H7   C6   C7   108.72  3.000
 UBQ  H6   C6   C7   108.80  3.000
 UBQ  H7   C6   C5   108.93  3.000
 UBQ  H6   C6   C5   108.78  3.000
 UBQ  C7   C6   C5   115.23  3.000
 UBQ  H9   C11  H8   106.30  3.000
 UBQ  H9   C11  N1   107.45  3.000
 UBQ  H8   C11  N1   108.74  3.000
 UBQ  H9   C11  C10  109.34  3.000
 UBQ  H8   C11  C10  109.92  3.000
 UBQ  N1   C11  C10  114.74  3.000
 UBQ  H11  C7   H10  105.53  3.000
 UBQ  H11  C7   C8   109.28  3.000
 UBQ  H10  C7   C8   108.68  3.000
 UBQ  H11  C7   C6   110.07  3.000
 UBQ  H10  C7   C6   108.56  3.000
 UBQ  C8   C7   C6   114.33  3.000
 UBQ  H13  C8   H12  106.08  3.000
 UBQ  H13  C8   C9   109.63  3.000
 UBQ  H12  C8   C9   108.81  3.000
 UBQ  H13  C8   C7   109.29  3.000
 UBQ  H12  C8   C7   110.15  3.000
 UBQ  C9   C8   C7   112.66  3.000
 UBQ  H15  C9   H14  105.98  3.000
 UBQ  H15  C9   C10  109.59  3.000
 UBQ  H14  C9   C10  108.95  3.000
 UBQ  H15  C9   C8   108.98  3.000
 UBQ  H14  C9   C8   109.58  3.000
 UBQ  C10  C9   C8   113.49  3.000
 UBQ  H17  C10  H16  106.65  3.000
 UBQ  H17  C10  C9   109.58  3.000
 UBQ  H16  C10  C9   109.86  3.000
 UBQ  H17  C10  C11  109.48  3.000
 UBQ  H16  C10  C11  109.42  3.000
 UBQ  C9   C10  C11  111.72  3.000
 UBQ  O1   C12  N2   121.32  3.000
 UBQ  N2   C12  N1   117.06  3.000
 UBQ  O1   C12  N1   121.61  3.000
 UBQ  H32  C13  H18  105.02  3.000
 UBQ  H32  C13  N2   111.29  3.000
 UBQ  H18  C13  N2   108.36  3.000
 UBQ  H32  C13  C14  111.29  3.000
 UBQ  H18  C13  C14  109.85  3.000
 UBQ  N2   C13  C14  110.83  3.000
 UBQ  H19  N1   C12  118.91  3.000
 UBQ  H19  N1   C11  115.36  3.000
 UBQ  C12  N1   C11  121.09  3.000
 UBQ  C18  N2   C13  114.75  3.000
 UBQ  C13  N2   C12  126.27  3.000
 UBQ  C18  N2   C12  118.88  3.000
 UBQ  H21  C3   H20  106.01  3.000
 UBQ  H21  C3   C2   109.39  3.000
 UBQ  H20  C3   C2   108.56  3.000
 UBQ  H21  C3   C4   109.62  3.000
 UBQ  H20  C3   C4   108.82  3.000
 UBQ  C2   C3   C4   114.12  3.000
 UBQ  H24  C1   H23  107.47  3.000
 UBQ  H24  C1   H22  107.61  3.000
 UBQ  H23  C1   H22  107.66  3.000
 UBQ  H24  C1   C2   111.18  3.000
 UBQ  H23  C1   C2   111.15  3.000
 UBQ  H22  C1   C2   111.57  3.000
 UBQ  H26  C2   H25  106.00  3.000
 UBQ  H26  C2   C1   109.59  3.000
 UBQ  H25  C2   C1   109.23  3.000
 UBQ  H26  C2   C3   108.94  3.000
 UBQ  H25  C2   C3   110.14  3.000
 UBQ  C1   C2   C3   112.71  3.000
 UBQ  H33  C15  C17  107.25  3.000
 UBQ  H33  C15  C16  107.92  3.000
 UBQ  C17  C15  C16  112.41  3.000
 UBQ  H33  C15  C14  108.12  3.000
 UBQ  C16  C15  C14  111.67  3.000
 UBQ  C17  C15  C14  109.27  3.000
 UBQ  H29  C16  H28  107.79  3.000
 UBQ  H29  C16  H27  107.51  3.000
 UBQ  H28  C16  H27  107.75  3.000
 UBQ  H29  C16  C15  110.99  3.000
 UBQ  H28  C16  C15  111.39  3.000
 UBQ  H27  C16  C15  111.24  3.000
 UBQ  H35  C17  H34  106.20  3.000
 UBQ  H35  C17  C18  111.02  3.000
 UBQ  H34  C17  C18  108.31  3.000
 UBQ  H35  C17  C15  109.65  3.000
 UBQ  H34  C17  C15  110.83  3.000
 UBQ  C18  C17  C15  110.74  3.000
 UBQ  H36  C18  H31  107.06  3.000
 UBQ  H36  C18  C17  109.00  3.000
 UBQ  H31  C18  C17  110.33  3.000
 UBQ  H36  C18  N2   108.83  3.000
 UBQ  H31  C18  N2   111.30  3.000
 UBQ  C17  C18  N2   110.23  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
 UBQ  CONST_01  O1   C12  N2   C13   180.00   0.0  0
 UBQ  CONST_02  C18  N2   C12  O1      0.00   0.0  0
 UBQ  CONST_03  N1   C12  N2   C13     0.00   0.0  0
 UBQ  CONST_04  C18  N2   C12  N1    180.00   0.0  0
 UBQ  CONST_05  N2   C12  N1   C11   180.00   0.0  0
 UBQ  CONST_07  O1   C12  N1   C11     0.00   0.0  0
 UBQ  Var_01    C18  N2   C13  C14   -65.39  30.0  1
 UBQ  Var_02    C17  C18  N2   C13    25.26  30.0  1
 UBQ  Var_03    C15  C17  C18  N2     38.44  30.0  1
 UBQ  Var_04    C15  C14  C13  N2     35.66  30.0  1
 UBQ  Var_05    C12  N2   C13  C14   118.34  30.0  1
 UBQ  Var_06    C17  C18  N2   C12  -158.17  30.0  1
 UBQ  Var_07    H31  C18  N2   C13   -97.51  30.0  1
 UBQ  Var_08    H36  C18  N2   C13   144.75  30.0  1
 UBQ  Var_09    H34  C17  C18  N2    160.17  30.0  1
 UBQ  Var_10    H35  C17  C18  N2    -83.61  30.0  1
 UBQ  Var_11    H3   C14  C13  N2    -86.59  30.0  1
 UBQ  Var_12    H30  C14  C13  N2    156.82  30.0  1
 UBQ  Var_13    H31  C18  C17  C15   161.78  30.0  1
 UBQ  Var_14    H36  C18  C17  C15   -80.94  30.0  1
 UBQ  Var_15    H18  C13  C14  C15   -84.06  30.0  1
 UBQ  Var_16    H32  C13  C14  C15   160.06  30.0  1
 UBQ  Var_17    H18  C13  N2   C18    55.22  30.0  1
 UBQ  Var_18    H32  C13  N2   C18   170.20  30.0  1
 UBQ  Var_19    H31  C18  N2   C12    79.07  30.0  1
 UBQ  Var_20    H36  C18  N2   C12   -38.68  30.0  1
 UBQ  Var_21    H18  C13  N2   C12  -121.06  30.0  1
 UBQ  Var_22    H32  C13  N2   C12    -6.08  30.0  1
 UBQ  Var_23    C7   C6   C5   C4     60.49  30.0  2
 UBQ  Var_24    C1   C2   C3   C4    175.08  30.0  3
 UBQ  Var_25    C8   C7   C6   C5     60.77  30.0  3
 UBQ  Var_26    C2   C3   C4   C5     67.01  30.0  3
 UBQ  Var_27    C3   C4   C5   C6    176.17  30.0  2
 UBQ  Var_28    C9   C8   C7   C6    179.97  30.0  3
 UBQ  Var_29    C8   C9   C10  C11  -174.33  30.0  2
 UBQ  Var_30    C10  C9   C8   C7   -175.36  30.0  3
 UBQ  Var_31    N1   C11  C10  C9   -176.07  30.0  3
 UBQ  Var_32    C12  N1   C11  C10    82.48  30.0  3
 UBQ  Var_33    H6   C6   C5   C4   -177.06  30.0  2
 UBQ  Var_34    H7   C6   C5   C4    -61.98  30.0  2
 UBQ  Var_35    H25  C2   C3   C4    -62.66  30.0  3
 UBQ  Var_36    H26  C2   C3   C4     53.21  30.0  3
 UBQ  Var_37    H10  C7   C6   C5   -177.73  30.0  3
 UBQ  Var_38    H11  C7   C6   C5    -62.68  30.0  3
 UBQ  Var_39    H20  C3   C4   C5   -171.59  30.0  3
 UBQ  Var_40    H21  C3   C4   C5    -56.07  30.0  3
 UBQ  Var_41    H1   C4   C5   C6    -61.42  30.0  2
 UBQ  Var_42    H2   C4   C5   C6     54.26  30.0  2
 UBQ  Var_43    H12  C8   C7   C6    -58.34  30.0  3
 UBQ  Var_44    H13  C8   C7   C6     57.84  30.0  3
 UBQ  Var_45    H14  C9   C10  C11    63.29  30.0  2
 UBQ  Var_46    H15  C9   C10  C11   -52.25  30.0  2
 UBQ  Var_47    H4   C5   C6   C7   -178.24  30.0  3
 UBQ  Var_48    H5   C5   C6   C7    -63.29  30.0  3
 UBQ  Var_49    H14  C9   C8   C7    -53.34  30.0  3
 UBQ  Var_50    H15  C9   C8   C7     62.22  30.0  3
 UBQ  Var_51    H6   C6   C7   C8    -61.68  30.0  2
 UBQ  Var_52    H7   C6   C7   C8   -176.66  30.0  2
 UBQ  Var_53    H16  C10  C9   C8    -52.71  30.0  3
 UBQ  Var_54    H17  C10  C9   C8     64.15  30.0  3
 UBQ  Var_55    H10  C7   C8   C9     58.53  30.0  1
 UBQ  Var_56    H11  C7   C8   C9    -56.16  30.0  1
 UBQ  Var_57    H8   C11  C10  C9    -53.17  30.0  3
 UBQ  Var_58    H9   C11  C10  C9     63.16  30.0  3
 UBQ  Var_59    H12  C8   C9   C10    62.18  30.0  2
 UBQ  Var_60    H13  C8   C9   C10   -53.43  30.0  2
 UBQ  Var_61    H19  N1   C11  C10   -73.11  30.0  3
 UBQ  Var_62    H8   C11  N1   C12   -41.05  30.0  1
 UBQ  Var_63    H9   C11  N1   C12  -155.72  30.0  1
 UBQ  Var_64    H16  C10  C11  N1     62.06  30.0  2
 UBQ  Var_65    H17  C10  C11  N1    -54.49  30.0  2
 UBQ  Var_66    H4   C5   C4   C3     55.01  30.0  3
 UBQ  Var_67    H5   C5   C4   C3    -60.28  30.0  3
 UBQ  Var_68    H22  C1   C2   C3   -179.80  30.0  3
 UBQ  Var_69    H23  C1   C2   C3    -59.62  30.0  3
 UBQ  Var_70    H24  C1   C2   C3     60.06  30.0  3
 UBQ  Var_71    H20  C3   C2   C1     53.53  30.0  1
 UBQ  Var_72    H21  C3   C2   C1    -61.72  30.0  1
 UBQ  Var_73    H1   C4   C3   C2    -56.18  30.0  2
 UBQ  Var_74    H2   C4   C3   C2   -171.29  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
 UBQ  chir_01  C15  C17  C16  C14  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
 UBQ  plan-1  C11  0.020
 UBQ  plan-1  C12  0.020
 UBQ  plan-1  C13  0.020
 UBQ  plan-1  N1   0.020
 UBQ  plan-1  N2   0.020
 UBQ  plan-1  O1   0.020
 UBQ  plan-1  C18  0.020
 UBQ  plan-1  H19  0.020

