# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 11:22:00 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN(CC1CN(C1)Cc2sccc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
#
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
 Q2M  Q2M  5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine  ligand  68  37  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q2M
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
 Q2M  C1   C  C1     0   0.038  16.4012  -23.0109   8.4334
 Q2M  C2   C  CR5    0   0.484  17.5514  -21.3820   9.3496
 Q2M  C3   C  CR5    0  -0.002  17.5323  -20.6289   8.1859
 Q2M  C4   C  CR15   0   0.099  18.5906  -19.4776   9.6052
 Q2M  C5   C  CH1    0   0.184  18.4736  -21.0049  11.6442
 Q2M  C6   C  CH1    0  -0.046  19.6230  -22.0030  11.7945
 Q2M  C7   C  CH1    0  -0.008  20.8002  -21.0628  12.0428
 Q2M  C8   C  CH1    0   0.034  20.1480  -19.9596  12.8816
 Q2M  O1   O  OH1    0  -0.660  21.8419  -21.7492  12.6734
 Q2M  N1   N  N      0  -0.471  16.3006  -22.4032   7.2541
 Q2M  N2   N  N      0  -0.458  17.0024  -22.5824   9.5297
 Q2M  C    C  C      0   0.453  16.8582  -21.1982   7.0899
 Q2M  O    O  OH1    0  -0.660  19.3347  -22.7862  12.9214
 Q2M  C22  C  C      0   0.381  16.0904  -15.9950  13.9188
 Q2M  O2   O  OC    -1  -0.601  15.1551  -15.4206  13.3264
 Q2M  C21  C  CH1    0  -0.202  17.2148  -16.6154  13.0549
 Q2M  N7   N  NH2    0  -0.791  16.8807  -16.8363  11.6534
 Q2M  C20  C  CH2    0  -0.437  18.4702  -15.7432  13.1516
 Q2M  C19  C  CH2    0  -0.289  19.7367  -16.4266  12.6493
 Q2M  C10  C  CH2    0  -0.289  20.7682  -17.1490  14.7218
 Q2M  C11  C  C      0  -0.300  20.6150  -18.1913  15.8074
 Q2M  C18  C  C      0  -0.249  20.8170  -17.7426  17.2657
 Q2M  N6   N  N      0  -0.424  19.6090  -18.4870  17.6353
 Q2M  C13  C  CH2    0  -0.331  18.7047  -17.8847  18.5792
 Q2M  C14  C  CR5    0  -0.151  17.5056  -18.7507  18.7789
 Q2M  S    S  S2     0   0.200  17.6971  -20.4548  18.9563
 Q2M  C17  C  CR15   0  -0.471  16.0076  -20.6881  19.1515
 Q2M  C16  C  CR15   0  -0.183  15.3301  -19.5112  19.0742
 Q2M  C15  C  CR15   0  -0.239  16.1919  -18.3995  18.8534
 Q2M  C12  C  C      0  -0.262  19.1826  -18.5441  16.2318
 Q2M  C9   C  CH2    0  -0.310  20.8391  -18.6112  12.7803
 Q2M  O4   O  O2     0  -0.489  18.8183  -19.8673  12.3672
 Q2M  N4   N  NR5    0  -0.537  18.2410  -20.6299  10.2540
 Q2M  N3   N  N      0  -0.451  18.1884  -19.4404   8.3679
 Q2M  H7   H  H      0   0.249  15.9243  -23.9833   8.4979
 Q2M  H8   H  HCR5   0   0.301  19.1369  -18.6881  10.0951
 Q2M  H    H  HCH1   0   0.275  17.5374  -21.4359  12.0126
 Q2M  H1   H  HCH1   0   0.258  19.7560  -22.6159  10.8947
 Q2M  H2   H  HCH1   0   0.231  21.1199  -20.6418  11.0777
 Q2M  H3   H  HCH1   0   0.235  20.1022  -20.2797  13.9292
 Q2M  H10  H  HOH1   0   0.464  22.6164  -21.1805  12.7226
 Q2M  H5   H  HNH2   0   0.401  16.2139  -21.0063   5.1701
 Q2M  H6   H  HNH2   0   0.410  17.1084  -19.6588   5.7693
 Q2M  H9   H  HOH1   0   0.455  20.1474  -23.2142  13.2127
 Q2M  H4   H  HCH1   0   0.211  17.4611  -17.5876  13.4892
 Q2M  H15  H  HNH2   0   0.332  16.1910  -17.5755  11.5928
 Q2M  H31  H  HNH2   0   0.320  16.3984  -16.0098  11.3171
 Q2M  H27  H  HCH2   0   0.220  18.6069  -15.4136  14.1840
 Q2M  H28  H  HCH2   0   0.210  18.3197  -14.8292  12.5655
 Q2M  H26  H  HCH2   0   0.233  19.5425  -16.7954  11.6417
 Q2M  H25  H  HCH2   0   0.196  20.5416  -15.6791  12.5554
 Q2M  H13  H  HCH2   0   0.206  21.8361  -16.9063  14.5840
 Q2M  H14  H  HCH2   0   0.229  20.2870  -16.2316  15.0673
 Q2M  H33  H  H      0   0.247  21.2015  -19.0858  15.5855
 Q2M  H24  H  H      0   0.226  21.7281  -18.0520  17.7827
 Q2M  H23  H  H      0   0.204  20.7062  -16.6546  17.3741
 Q2M  H18  H  HCH2   0   0.255  19.2353  -17.7490  19.5273
 Q2M  H19  H  HCH2   0   0.216  18.3604  -16.8861  18.2635
 Q2M  H22  H  HCR5   0   0.288  15.6044  -21.6785  19.2973
 Q2M  H21  H  HCR5   0   0.261  14.2555  -19.4339  19.1601
 Q2M  H20  H  HCR5   0   0.257  15.8483  -17.3787  18.7535
 Q2M  H16  H  H      0   0.201  18.4665  -17.7536  15.9654
 Q2M  H17  H  H      0   0.223  18.7701  -19.5040  15.9121
 Q2M  H11  H  HCH2   0   0.229  21.8628  -18.7347  13.1620
 Q2M  H12  H  HCH2   0   0.237  20.9515  -18.3569  11.7213
 Q2M  N    N  NH2    0  -0.816  16.7627  -20.5927   5.9042
 Q2M  N5   N  NT     0  -0.412  20.1413  -17.5499  13.4791
 Q2M  O3   O  O      0  -0.615  16.2318  -16.1020  15.1576

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
 Q2M  N    C    single    1.335  0.020  1.335
 Q2M  C    N1   aromatic  1.338  0.020  1.338
 Q2M  C    C3   aromatic  1.407  0.020  1.407
 Q2M  N1   C1   aromatic  1.330  0.020  1.330
 Q2M  C3   N3   aromatic  1.370  0.020  1.370
 Q2M  C3   C2   aromatic  1.386  0.020  1.386
 Q2M  N3   C4   aromatic  1.302  0.020  1.302
 Q2M  C1   N2   aromatic  1.322  0.020  1.322
 Q2M  C2   N2   aromatic  1.332  0.020  1.332
 Q2M  C2   N4   aromatic  1.363  0.020  1.363
 Q2M  C4   N4   aromatic  1.368  0.020  1.368
 Q2M  N4   C5   single    1.459  0.020  1.459
 Q2M  C5   C6   single    1.530  0.020  1.530
 Q2M  C5   O4   single    1.391  0.020  1.391
 Q2M  C6   C7   single    1.527  0.020  1.527
 Q2M  C6   O    single    1.402  0.020  1.402
 Q2M  C7   O1   single    1.398  0.020  1.398
 Q2M  C7   C8   single    1.532  0.020  1.532
 Q2M  O4   C8   single    1.429  0.020  1.429
 Q2M  C19  C20  single    1.524  0.020  1.524
 Q2M  C19  N5   single    1.454  0.020  1.454
 Q2M  N7   C21  single    1.458  0.020  1.458
 Q2M  C9   C8   single    1.519  0.020  1.519
 Q2M  C9   N5   single    1.450  0.020  1.450
 Q2M  C20  C21  single    1.532  0.020  1.532
 Q2M  N5   C10  single    1.448  0.020  1.448
 Q2M  C21  C22  single    1.548  0.020  1.548
 Q2M  C10  C11  single    1.513  0.020  1.513
 Q2M  C22  O2   deloc     1.247  0.020  1.247
 Q2M  C22  O3   deloc     1.251  0.020  1.251
 Q2M  C11  C12  single    1.535  0.020  1.535
 Q2M  C11  C18  single    1.539  0.020  1.539
 Q2M  C12  N6   single    1.468  0.020  1.468
 Q2M  C18  N6   single    1.466  0.020  1.466
 Q2M  N6   C13  single    1.439  0.020  1.439
 Q2M  C17  S    aromatic  1.717  0.020  1.717
 Q2M  C17  C16  aromatic  1.360  0.020  1.360
 Q2M  S    C14  aromatic  1.724  0.020  1.724
 Q2M  C16  C15  aromatic  1.424  0.020  1.424
 Q2M  C13  C14  single    1.493  0.020  1.493
 Q2M  C14  C15  aromatic  1.362  0.020  1.362
 Q2M  C1   H7   single    0.930  0.020  1.080
 Q2M  C4   H8   single    0.930  0.020  1.080
 Q2M  C5   H    single    0.970  0.020  1.090
 Q2M  C6   H1   single    0.970  0.020  1.090
 Q2M  C7   H2   single    0.970  0.020  1.090
 Q2M  C8   H3   single    0.970  0.020  1.090
 Q2M  O1   H10  single    0.850  0.020  0.980
 Q2M  N    H5   single    0.860  0.020  1.020
 Q2M  N    H6   single    0.860  0.020  1.020
 Q2M  O    H9   single    0.850  0.020  0.980
 Q2M  C21  H4   single    0.970  0.020  1.090
 Q2M  N7   H15  single    0.890  0.020  1.040
 Q2M  N7   H31  single    0.890  0.020  1.040
 Q2M  C20  H27  single    0.970  0.020  1.090
 Q2M  C20  H28  single    0.970  0.020  1.090
 Q2M  C19  H26  single    0.970  0.020  1.090
 Q2M  C19  H25  single    0.970  0.020  1.090
 Q2M  C10  H13  single    0.970  0.020  1.090
 Q2M  C10  H14  single    0.970  0.020  1.090
 Q2M  C11  H33  single    0.970  0.020  1.090
 Q2M  C18  H24  single    0.970  0.020  1.090
 Q2M  C18  H23  single    0.970  0.020  1.090
 Q2M  C13  H18  single    0.970  0.020  1.090
 Q2M  C13  H19  single    0.970  0.020  1.090
 Q2M  C17  H22  single    0.930  0.020  1.080
 Q2M  C16  H21  single    0.930  0.020  1.080
 Q2M  C15  H20  single    0.930  0.020  1.080
 Q2M  C12  H16  single    0.970  0.020  1.090
 Q2M  C12  H17  single    0.970  0.020  1.090
 Q2M  C9   H11  single    0.970  0.020  1.090
 Q2M  C9   H12  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
 Q2M  H7   C1   N2   116.18  3.000
 Q2M  H7   C1   N1   115.39  3.000
 Q2M  N2   C1   N1   128.43  3.000
 Q2M  N4   C2   N2   128.01  3.000
 Q2M  N4   C2   C3   105.32  3.000
 Q2M  N2   C2   C3   126.68  3.000
 Q2M  N3   C3   C    133.16  3.000
 Q2M  N3   C3   C2   110.68  3.000
 Q2M  C    C3   C2   116.15  3.000
 Q2M  H8   C4   N3   124.59  3.000
 Q2M  H8   C4   N4   122.07  3.000
 Q2M  N3   C4   N4   113.33  3.000
 Q2M  H    C5   N4   106.60  3.000
 Q2M  H    C5   O4   111.04  3.000
 Q2M  N4   C5   O4   108.94  3.000
 Q2M  H    C5   C6   110.65  3.000
 Q2M  O4   C5   C6   107.23  3.000
 Q2M  N4   C5   C6   112.41  3.000
 Q2M  H1   C6   O    111.85  3.000
 Q2M  H1   C6   C7   112.58  3.000
 Q2M  O    C6   C7   111.82  3.000
 Q2M  H1   C6   C5   112.03  3.000
 Q2M  O    C6   C5   106.79  3.000
 Q2M  C7   C6   C5   101.16  3.000
 Q2M  H2   C7   O1   111.53  3.000
 Q2M  H2   C7   C8   109.17  3.000
 Q2M  O1   C7   C8   115.09  3.000
 Q2M  H2   C7   C6   108.48  3.000
 Q2M  C8   C7   C6   101.78  3.000
 Q2M  O1   C7   C6   110.21  3.000
 Q2M  H3   C8   O4   108.91  3.000
 Q2M  H3   C8   C9   110.00  3.000
 Q2M  O4   C8   C9   110.01  3.000
 Q2M  H3   C8   C7   109.32  3.000
 Q2M  C9   C8   C7   114.15  3.000
 Q2M  O4   C8   C7   104.22  3.000
 Q2M  H10  O1   C7   109.43  3.000
 Q2M  C    N1   C1   119.25  3.000
 Q2M  C2   N2   C1   111.56  3.000
 Q2M  N    C    N1   119.19  3.000
 Q2M  N1   C    C3   117.94  3.000
 Q2M  N    C    C3   122.87  3.000
 Q2M  H9   O    C6   108.52  3.000
 Q2M  C21  C22  O2   117.66  3.000
 Q2M  O2   C22  O3   126.46  3.000
 Q2M  C21  C22  O3   115.86  3.000
 Q2M  H4   C21  C20  107.26  3.000
 Q2M  H4   C21  N7   107.40  3.000
 Q2M  C20  C21  N7   109.57  3.000
 Q2M  H4   C21  C22  107.37  3.000
 Q2M  C20  C21  C22  109.39  3.000
 Q2M  N7   C21  C22  115.52  3.000
 Q2M  H31  N7   H15  104.55  3.000
 Q2M  H31  N7   C21  107.72  3.000
 Q2M  H15  N7   C21  108.92  3.000
 Q2M  H28  C20  H27  105.72  3.000
 Q2M  H28  C20  C19  108.16  3.000
 Q2M  H27  C20  C19  110.04  3.000
 Q2M  H28  C20  C21  109.18  3.000
 Q2M  H27  C20  C21  109.52  3.000
 Q2M  C19  C20  C21  113.88  3.000
 Q2M  H25  C19  H26  106.30  3.000
 Q2M  H25  C19  N5   111.67  3.000
 Q2M  H26  C19  N5   108.40  3.000
 Q2M  H25  C19  C20  109.31  3.000
 Q2M  H26  C19  C20  107.95  3.000
 Q2M  N5   C19  C20  112.93  3.000
 Q2M  H14  C10  H13  106.33  3.000
 Q2M  H14  C10  C11  107.88  3.000
 Q2M  H13  C10  C11  109.82  3.000
 Q2M  H14  C10  N5   108.26  3.000
 Q2M  H13  C10  N5   111.87  3.000
 Q2M  C11  C10  N5   112.41  3.000
 Q2M  H33  C11  C12  111.65  3.000
 Q2M  H33  C11  C18  111.15  3.000
 Q2M  C12  C11  C18   85.84  3.000
 Q2M  H33  C11  C10  111.35  3.000
 Q2M  C18  C11  C10  117.76  3.000
 Q2M  C12  C11  C10  116.82  3.000
 Q2M  H23  C18  H24  108.53  3.000
 Q2M  H23  C18  N6   113.24  3.000
 Q2M  H24  C18  N6   115.10  3.000
 Q2M  H23  C18  C11  111.65  3.000
 Q2M  H24  C18  C11  118.38  3.000
 Q2M  N6   C18  C11   89.01  3.000
 Q2M  C12  N6   C13  117.44  3.000
 Q2M  C13  N6   C18  118.07  3.000
 Q2M  C12  N6   C18   91.03  3.000
 Q2M  H19  C13  H18  106.67  3.000
 Q2M  H19  C13  C14  108.24  3.000
 Q2M  H18  C13  C14  110.21  3.000
 Q2M  H19  C13  N6   112.79  3.000
 Q2M  H18  C13  N6   108.38  3.000
 Q2M  C14  C13  N6   110.47  3.000
 Q2M  C15  C14  S    110.88  3.000
 Q2M  C15  C14  C13  129.25  3.000
 Q2M  S    C14  C13  119.87  3.000
 Q2M  C17  S    C14   92.11  3.000
 Q2M  H22  C17  C16  128.00  3.000
 Q2M  H22  C17  S    120.52  3.000
 Q2M  C16  C17  S    111.48  3.000
 Q2M  H21  C16  C15  123.94  3.000
 Q2M  H21  C16  C17  123.55  3.000
 Q2M  C15  C16  C17  112.51  3.000
 Q2M  H20  C15  C16  123.98  3.000
 Q2M  H20  C15  C14  123.01  3.000
 Q2M  C16  C15  C14  113.02  3.000
 Q2M  H17  C12  H16  108.35  3.000
 Q2M  H17  C12  N6   115.06  3.000
 Q2M  H16  C12  N6   113.13  3.000
 Q2M  H17  C12  C11  118.25  3.000
 Q2M  H16  C12  C11  112.06  3.000
 Q2M  N6   C12  C11   89.11  3.000
 Q2M  H12  C9   H11  105.45  3.000
 Q2M  H12  C9   N5   110.21  3.000
 Q2M  H11  C9   N5   111.29  3.000
 Q2M  H12  C9   C8   108.51  3.000
 Q2M  H11  C9   C8   107.51  3.000
 Q2M  N5   C9   C8   113.51  3.000
 Q2M  C8   O4   C5   111.40  3.000
 Q2M  C5   N4   C4   128.90  3.000
 Q2M  C5   N4   C2   124.82  3.000
 Q2M  C4   N4   C2   106.22  3.000
 Q2M  C4   N3   C3   104.45  3.000
 Q2M  H6   N    H5   118.16  3.000
 Q2M  H6   N    C    121.08  3.000
 Q2M  H5   N    C    120.06  3.000
 Q2M  C9   N5   C10  114.07  3.000
 Q2M  C10  N5   C19  113.34  3.000
 Q2M  C9   N5   C19  115.12  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
 Q2M  CONST_01  C3   C    N1   C1      0.00   0.0  0
 Q2M  CONST_02  C3   C2   N2   C1      0.00   0.0  0
 Q2M  CONST_03  N4   C2   N2   C1    180.00   0.0  0
 Q2M  CONST_04  N1   C    C3   C2      0.00   0.0  0
 Q2M  CONST_05  C4   N3   C3   C2      0.00   0.0  0
 Q2M  CONST_06  N1   C1   N2   C2      0.00   0.0  0
 Q2M  CONST_07  N3   C4   N4   C2      0.00   0.0  0
 Q2M  CONST_08  N4   C4   N3   C3      0.00   0.0  0
 Q2M  CONST_09  C4   N4   C2   C3      0.00   0.0  0
 Q2M  CONST_10  C    C3   N3   C4    180.00   0.0  0
 Q2M  CONST_11  N2   C2   N4   C4    180.00   0.0  0
 Q2M  CONST_12  N3   C3   C    N1    180.00   0.0  0
 Q2M  CONST_13  C    N1   C1   N2      0.00   0.0  0
 Q2M  CONST_14  C    C3   C2   N2      0.00   0.0  0
 Q2M  CONST_15  N3   C3   C2   N2    180.00   0.0  0
 Q2M  CONST_16  N4   C2   C3   C     180.00   0.0  0
 Q2M  CONST_17  C16  C17  S    C14     0.00   0.0  0
 Q2M  CONST_18  C17  C16  C15  C14     0.00   0.0  0
 Q2M  CONST_19  C15  C16  C17  S       0.00   0.0  0
 Q2M  CONST_20  C16  C15  C14  S       0.00   0.0  0
 Q2M  CONST_21  C15  C14  S    C17     0.00   0.0  0
 Q2M  CONST_22  N3   C3   C2   N4      0.00   0.0  0
 Q2M  CONST_23  C5   N4   C2   C3    180.00   0.0  0
 Q2M  CONST_24  N2   C2   N4   C5      0.00   0.0  0
 Q2M  CONST_25  N3   C4   N4   C5    180.00   0.0  0
 Q2M  CONST_26  N    C    N1   C1    180.00   0.0  0
 Q2M  CONST_27  N    C    C3   C2    180.00   0.0  0
 Q2M  CONST_28  N3   C3   C    N       0.00   0.0  0
 Q2M  CONST_29  C17  S    C14  C13   180.00   0.0  0
 Q2M  CONST_30  C16  C15  C14  C13   180.00   0.0  0
 Q2M  CONST_31  H7   C1   N2   C2    180.00   0.0  0
 Q2M  CONST_32  H8   C4   N4   C2    180.00   0.0  0
 Q2M  CONST_33  H22  C17  S    C14   180.00   0.0  0
 Q2M  CONST_34  H21  C16  C15  C14   180.00   0.0  0
 Q2M  CONST_35  H20  C15  C14  S     180.00   0.0  0
 Q2M  CONST_36  H5   N    C    C3    180.00   0.0  0
 Q2M  CONST_37  H6   N    C    C3      0.00   0.0  0
 Q2M  Var_01    C18  N6   C12  C11    17.23  30.0  1
 Q2M  Var_02    C14  C13  N6   C18   177.10  30.0  3
 Q2M  Var_03    S    C14  C13  N6     43.42  30.0  2
 Q2M  Var_04    C19  N5   C9   C8   -121.04  30.0  3
 Q2M  Var_05    C11  C10  N5   C19   153.96  30.0  3
 Q2M  Var_06    N5   C19  C20  C21   -66.67  30.0  1

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
 Q2M  chir_01  C5   N4   C6   O4   negativ
 Q2M  chir_02  C6   O    C7   C5   positiv
 Q2M  chir_03  C7   O1   C8   C6   positiv
 Q2M  chir_04  C8   O4   C7   C9   negativ
 Q2M  chir_05  C21  N7   C20  C22  negativ
 Q2M  chir_06  C11  C10  C12  C18  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
 Q2M  plan-1  C    0.020
 Q2M  plan-1  H5   0.020
 Q2M  plan-1  H6   0.020
 Q2M  plan-1  N    0.020
 Q2M  plan-2  C13  0.020
 Q2M  plan-2  C14  0.020
 Q2M  plan-2  S    0.020
 Q2M  plan-2  C17  0.020
 Q2M  plan-2  C16  0.020
 Q2M  plan-2  C15  0.020
 Q2M  plan-2  H22  0.020
 Q2M  plan-2  H21  0.020
 Q2M  plan-2  H20  0.020
 Q2M  plan-3  C1   0.020
 Q2M  plan-3  C2   0.020
 Q2M  plan-3  C3   0.020
 Q2M  plan-3  C4   0.020
 Q2M  plan-3  C5   0.020
 Q2M  plan-3  N1   0.020
 Q2M  plan-3  N2   0.020
 Q2M  plan-3  C    0.020
 Q2M  plan-3  N4   0.020
 Q2M  plan-3  N3   0.020
 Q2M  plan-3  H7   0.020
 Q2M  plan-3  H8   0.020
 Q2M  plan-3  N    0.020
 Q2M  plan-4  C22  0.020
 Q2M  plan-4  O2   0.020
 Q2M  plan-4  C21  0.020
 Q2M  plan-4  O3   0.020

