# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 17:49:36 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 4-({4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O/N=C/C1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
#
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
 XME  XME  '4-({4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime'  ligand  65  37  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XME
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
 XME  C1    C   CR16   0  -0.401  -0.7071  -0.7155   4.3935
 XME  C2    C   CR6    0  -0.271  -1.1591   0.4449   3.7033
 XME  C3    C   CR66   0   0.105   0.3542   0.7140   6.0850
 XME  C4    C   CR16   0  -0.382  -0.1209   1.8587   5.3581
 XME  C5    C   CR16   0  -0.237  -0.8438   1.7207   4.2040
 XME  C6    C   CR66   0   0.150   0.0436  -0.5915   5.5679
 XME  C8    C   CR16   0  -0.391   0.5142  -1.7163   6.2971
 XME  C9    C   CR16   0  -0.337   1.0890   0.8365   7.2599
 XME  C10   C   CR16   0  -0.223   1.2437  -1.5730   7.4669
 XME  C11   C   CR6    0  -0.077   1.5275  -0.3027   7.9416
 XME  S12   S   S      0   1.339  -1.9954   0.2846   2.2164
 XME  O13   O   OS     0  -0.682  -2.6909   1.5288   1.8960
 XME  C14   C   C      0   0.540   0.9276   1.0730  -0.4483
 XME  O15   O   O      0  -0.503   1.5536   2.0528  -0.8266
 XME  C16   C   CH2    0  -0.393  -0.0734   1.2685   0.6764
 XME  N17   N   N     -1  -0.568  -0.8835   0.0985   0.9513
 XME  C18   C   CH2    0  -0.257   0.4550  -1.3383  -0.3956
 XME  C19   C   CH2    0  -0.346  -0.0407  -1.0846   1.0063
 XME  N20   N   NT     0  -0.472   1.0902  -0.1591  -0.9711
 XME  O21   O   OS     0  -0.680  -2.7472  -0.9678   2.2027
 XME  C22   C   CH2    0  -0.281   2.0763  -0.3646  -2.0212
 XME  C23   C   CR16   0  -0.078  -3.2071  -0.9399  -7.9617
 XME  N24   N   NT     0  -0.506  -0.6292  -0.0992  -5.4689
 XME  C25   C   CR6    0   0.479  -1.5247  -0.0076  -6.5007
 XME  C26   C   CR16   0  -0.417  -2.2865  -1.1061  -6.9470
 XME  C27   C   CH2    0  -0.319   0.2178   1.0470  -5.1754
 XME  C28   C   CR16   0  -0.424  -1.7665   1.1971  -7.1902
 XME  C29   C   CH2    0  -0.315  -0.0791  -1.4032  -5.1235
 XME  C30   C   CT     0  -0.202   1.5431  -0.3252  -3.4661
 XME  C31   C   C1     0   0.003   2.6977  -0.5024  -4.4155
 XME  N32   N   N      0  -0.115   3.8828  -0.6357  -3.9950
 XME  O33   O   OH1    0  -0.559   4.7925  -0.7804  -5.0058
 XME  C34   C   CH2    0  -0.417   0.8270   0.9940  -3.7817
 XME  N35   N   N      0  -0.432  -3.4444   0.2045  -8.5974
 XME  C36   C   CR16   0  -0.078  -2.7143   1.2392  -8.1946
 XME  C37   C   CH2    0  -0.431   0.5104  -1.4317  -3.7226
 XME  H1    H   HCR6   0   0.234  -0.9503  -1.7052   4.0283
 XME  H4    H   HCR6   0   0.227   0.0967   2.8483   5.7412
 XME  H5    H   HCR6   0   0.252  -1.1867   2.6078   3.6864
 XME  H8    H   HCR6   0   0.232   0.2958  -2.7108   5.9269
 XME  H9    H   HCR6   0   0.245   1.3149   1.8233   7.6457
 XME  H10   H   HCR6   0   0.254   1.5853  -2.4493   8.0029
 XME  H161  H   HCH2   0   0.296  -0.7072   2.1053   0.3854
 XME  H162  H   HCH2   0   0.263   0.5099   1.5873   1.5540
 XME  H181  H   HCH2   0   0.250  -0.3833  -1.6678  -1.0117
 XME  H182  H   HCH2   0   0.258   1.1856  -2.1486  -0.3754
 XME  H191  H   HCH2   0   0.282  -0.6131  -1.9524   1.3271
 XME  H192  H   HCH2   0   0.246   0.7968  -0.9533   1.7048
 XME  H221  H   HCH2   0   0.256   2.5391  -1.3374  -1.8449
 XME  H222  H   HCH2   0   0.266   2.8597   0.3825  -1.9078
 XME  H26   H   HCR6   0   0.270  -2.1914  -2.0909  -6.5158
 XME  H271  H   HCH2   0   0.266  -0.3863   1.9518  -5.2085
 XME  H272  H   HCH2   0   0.232   0.9942   1.1666  -5.9427
 XME  H28   H   HCR6   0   0.272  -1.2264   2.1055  -6.9712
 XME  H291  H   HCH2   0   0.270  -0.8690  -2.1490  -5.1442
 XME  H292  H   HCH2   0   0.234   0.6647  -1.7166  -5.8668
 XME  H31   H   H      0   0.252   2.4879  -0.5116  -5.4859
 XME  H33   H   HOH1   0   0.474   5.6388  -0.8574  -4.5530
 XME  H341  H   HCH2   0   0.248   0.0255   1.1316  -3.0527
 XME  H342  H   HCH2   0   0.255   1.5060   1.8414  -3.6767
 XME  H36   H   HCR6   0   0.255  -2.8818   2.1794  -8.7102
 XME  H371  H   HCH2   0   0.256   0.9441  -2.4204  -3.5524
 XME  H372  H   HCH2   0   0.252  -0.3118  -1.3144  -3.0137
 XME  CL7   CL  CL     0  -0.175   2.4448  -0.1110   9.4123
 XME  H23   H   HCR6   0   0.255  -3.7899  -1.7986  -8.2787

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
 XME  C1   C2    aromatic  1.424  0.020  1.424
 XME  C1   C6    aromatic  1.399  0.020  1.399
 XME  C1   H1    single    0.930  0.020  1.080
 XME  C2   C5    aromatic  1.406  0.020  1.406
 XME  C2   S12   single    1.714  0.020  1.714
 XME  C3   C4    aromatic  1.437  0.020  1.437
 XME  C3   C6    aromatic  1.438  0.020  1.438
 XME  C3   C9    aromatic  1.391  0.020  1.391
 XME  C4   C5    aromatic  1.369  0.020  1.369
 XME  C4   H4    single    0.930  0.020  1.080
 XME  C5   H5    single    0.930  0.020  1.080
 XME  C6   C8    aromatic  1.421  0.020  1.421
 XME  CL7  C11   single    1.744  0.020  1.744
 XME  C8   C10   aromatic  1.386  0.020  1.386
 XME  C8   H8    single    0.930  0.020  1.080
 XME  C9   C11   aromatic  1.398  0.020  1.398
 XME  C9   H9    single    0.930  0.020  1.080
 XME  C10  C11   aromatic  1.385  0.020  1.385
 XME  C10  H10   single    0.930  0.020  1.080
 XME  S12  O13   double    1.461  0.020  1.461
 XME  S12  N17   single    1.695  0.020  1.695
 XME  S12  O21   double    1.461  0.020  1.461
 XME  C14  O15   double    1.223  0.020  1.223
 XME  C14  C16   single    1.518  0.020  1.518
 XME  C14  N20   single    1.348  0.020  1.348
 XME  C16  N17   single    1.449  0.020  1.449
 XME  C16  H161  single    0.970  0.020  1.090
 XME  C16  H162  single    0.970  0.020  1.090
 XME  N17  C19   single    1.454  0.020  1.454
 XME  C18  C19   single    1.508  0.020  1.508
 XME  C18  N20   single    1.458  0.020  1.458
 XME  C18  H181  single    0.970  0.020  1.090
 XME  C18  H182  single    0.970  0.020  1.090
 XME  C19  H191  single    0.970  0.020  1.090
 XME  C19  H192  single    0.970  0.020  1.090
 XME  N20  C22   single    1.455  0.020  1.455
 XME  C22  C30   single    1.541  0.020  1.541
 XME  C22  H221  single    0.970  0.020  1.090
 XME  C22  H222  single    0.970  0.020  1.090
 XME  C23  C26   aromatic  1.380  0.020  1.380
 XME  C23  N35   aromatic  1.330  0.020  1.330
 XME  C23  H23   single    0.930  0.020  1.080
 XME  N24  C25   single    1.369  0.020  1.369
 XME  N24  C27   single    1.455  0.020  1.455
 XME  N24  C29   single    1.457  0.020  1.457
 XME  C25  C26   aromatic  1.409  0.020  1.409
 XME  C25  C28   aromatic  1.409  0.020  1.409
 XME  C26  H26   single    0.930  0.020  1.080
 XME  C27  C34   single    1.522  0.020  1.522
 XME  C27  H271  single    0.970  0.020  1.090
 XME  C27  H272  single    0.970  0.020  1.090
 XME  C28  C36   aromatic  1.382  0.020  1.382
 XME  C28  H28   single    0.930  0.020  1.080
 XME  C29  C37   single    1.520  0.020  1.520
 XME  C29  H291  single    0.970  0.020  1.090
 XME  C29  H292  single    0.970  0.020  1.090
 XME  C30  C31   single    1.505  0.020  1.505
 XME  C30  C34   single    1.534  0.020  1.534
 XME  C30  C37   single    1.535  0.020  1.535
 XME  C31  N32   double    1.265  0.020  1.265
 XME  C31  H31   single    0.930  0.020  1.080
 XME  N32  O33   single    1.368  0.020  1.368
 XME  O33  H33   single    0.850  0.020  0.980
 XME  C34  H341  single    0.970  0.020  1.090
 XME  C34  H342  single    0.970  0.020  1.090
 XME  N35  C36   aromatic  1.329  0.020  1.329
 XME  C36  H36   single    0.930  0.020  1.080
 XME  C37  H371  single    0.970  0.020  1.090
 XME  C37  H372  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
 XME  H1    C1   C6    119.00  3.000
 XME  H1    C1   C2    120.67  3.000
 XME  C6    C1   C2    120.32  3.000
 XME  S12   C2   C5    120.21  3.000
 XME  S12   C2   C1    119.96  3.000
 XME  C5    C2   C1    119.71  3.000
 XME  C9    C3   C6    119.85  3.000
 XME  C9    C3   C4    122.13  3.000
 XME  C6    C3   C4    118.03  3.000
 XME  H4    C4   C5    119.77  3.000
 XME  H4    C4   C3    118.84  3.000
 XME  C5    C4   C3    121.39  3.000
 XME  H5    C5   C4    119.18  3.000
 XME  H5    C5   C2    120.14  3.000
 XME  C4    C5   C2    120.67  3.000
 XME  C8    C6   C3    117.56  3.000
 XME  C8    C6   C1    122.57  3.000
 XME  C3    C6   C1    119.88  3.000
 XME  H8    C8   C10   119.30  3.000
 XME  H8    C8   C6    118.99  3.000
 XME  C10   C8   C6    121.71  3.000
 XME  H9    C9   C11   120.21  3.000
 XME  H9    C9   C3    119.42  3.000
 XME  C11   C9   C3    120.38  3.000
 XME  H10   C10  C11   120.52  3.000
 XME  H10   C10  C8    120.02  3.000
 XME  C11   C10  C8    119.46  3.000
 XME  C10   C11  C9    121.05  3.000
 XME  C10   C11  CL7   119.83  3.000
 XME  C9    C11  CL7   119.12  3.000
 XME  O21   S12  N17   103.68  3.000
 XME  O21   S12  O13   118.89  3.000
 XME  N17   S12  O13   104.02  3.000
 XME  O21   S12  C2    109.85  3.000
 XME  N17   S12  C2    109.74  3.000
 XME  O13   S12  C2    110.06  3.000
 XME  N20   C14  C16   118.98  3.000
 XME  N20   C14  O15   123.41  3.000
 XME  C16   C14  O15   117.61  3.000
 XME  H162  C16  H161  107.39  3.000
 XME  H162  C16  N17   112.25  3.000
 XME  H161  C16  N17   110.22  3.000
 XME  H162  C16  C14   106.17  3.000
 XME  H161  C16  C14   106.54  3.000
 XME  N17   C16  C14   113.89  3.000
 XME  C19   N17  C16   109.89  3.000
 XME  C19   N17  S12   116.21  3.000
 XME  C16   N17  S12   114.81  3.000
 XME  H182  C18  H181  107.49  3.000
 XME  H182  C18  N20   108.44  3.000
 XME  H181  C18  N20   110.85  3.000
 XME  H182  C18  C19   109.13  3.000
 XME  H181  C18  C19   108.85  3.000
 XME  N20   C18  C19   111.97  3.000
 XME  H192  C19  H191  108.01  3.000
 XME  H192  C19  C18   111.14  3.000
 XME  H191  C19  C18   108.23  3.000
 XME  H192  C19  N17   111.64  3.000
 XME  H191  C19  N17   110.81  3.000
 XME  C18   C19  N17   106.99  3.000
 XME  C22   N20  C18   117.77  3.000
 XME  C22   N20  C14   119.38  3.000
 XME  C18   N20  C14   122.25  3.000
 XME  H222  C22  H221  106.84  3.000
 XME  H222  C22  C30   109.22  3.000
 XME  H221  C22  C30   108.72  3.000
 XME  H222  C22  N20   108.40  3.000
 XME  H221  C22  N20   107.25  3.000
 XME  C30   C22  N20   116.02  3.000
 XME  H23   C23  N35   116.44  3.000
 XME  H23   C23  C26   118.53  3.000
 XME  N35   C23  C26   125.02  3.000
 XME  C29   N24  C27   115.94  3.000
 XME  C29   N24  C25   119.05  3.000
 XME  C27   N24  C25   118.68  3.000
 XME  C28   C25  C26   114.75  3.000
 XME  C28   C25  N24   122.57  3.000
 XME  C26   C25  N24   122.68  3.000
 XME  H26   C26  C25   122.49  3.000
 XME  H26   C26  C23   117.54  3.000
 XME  C25   C26  C23   119.96  3.000
 XME  H272  C27  H271  106.30  3.000
 XME  H272  C27  C34   111.14  3.000
 XME  H271  C27  C34   106.20  3.000
 XME  H272  C27  N24   110.88  3.000
 XME  H271  C27  N24   109.00  3.000
 XME  C34   C27  N24   112.97  3.000
 XME  H28   C28  C36   117.72  3.000
 XME  H28   C28  C25   122.31  3.000
 XME  C36   C28  C25   119.97  3.000
 XME  H292  C29  H291  106.49  3.000
 XME  H292  C29  C37   110.86  3.000
 XME  H291  C29  C37   106.65  3.000
 XME  H292  C29  N24   110.55  3.000
 XME  H291  C29  N24   109.60  3.000
 XME  C37   C29  N24   112.44  3.000
 XME  C37   C30  C34   105.75  3.000
 XME  C37   C30  C31   109.01  3.000
 XME  C34   C30  C31   109.25  3.000
 XME  C37   C30  C22   111.78  3.000
 XME  C34   C30  C22   112.12  3.000
 XME  C31   C30  C22   108.84  3.000
 XME  H31   C31  N32   120.37  3.000
 XME  H31   C31  C30   118.18  3.000
 XME  N32   C31  C30   121.44  3.000
 XME  O33   N32  C31   112.88  3.000
 XME  H33   O33  N32   104.22  3.000
 XME  H342  C34  H341  107.14  3.000
 XME  H342  C34  C30   110.96  3.000
 XME  H341  C34  C30   108.28  3.000
 XME  H342  C34  C27   108.07  3.000
 XME  H341  C34  C27   108.25  3.000
 XME  C30   C34  C27   113.91  3.000
 XME  C36   N35  C23   115.27  3.000
 XME  H36   C36  N35   116.47  3.000
 XME  H36   C36  C28   118.54  3.000
 XME  N35   C36  C28   124.99  3.000
 XME  H372  C37  H371  107.15  3.000
 XME  H372  C37  C30   108.70  3.000
 XME  H371  C37  C30   111.05  3.000
 XME  H372  C37  C29   107.71  3.000
 XME  H371  C37  C29   108.32  3.000
 XME  C30   C37  C29   113.66  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
 XME  CONST_01  C4   C5   C2   C1      0.00   0.0  0
 XME  CONST_02  C4   C3   C6   C1      0.00   0.0  0
 XME  CONST_03  C9   C3   C6   C1    180.00   0.0  0
 XME  CONST_04  C10  C8   C6   C1    180.00   0.0  0
 XME  CONST_05  C3   C6   C1   C2      0.00   0.0  0
 XME  CONST_06  C8   C6   C1   C2    180.00   0.0  0
 XME  CONST_07  C3   C4   C5   C2      0.00   0.0  0
 XME  CONST_08  C10  C8   C6   C3      0.00   0.0  0
 XME  CONST_09  C10  C11  C9   C3      0.00   0.0  0
 XME  CONST_10  C8   C6   C3   C4    180.00   0.0  0
 XME  CONST_11  C11  C9   C3   C4    180.00   0.0  0
 XME  CONST_12  C6   C1   C2   C5      0.00   0.0  0
 XME  CONST_13  C6   C3   C4   C5      0.00   0.0  0
 XME  CONST_14  C9   C3   C4   C5    180.00   0.0  0
 XME  CONST_15  C11  C9   C3   C6      0.00   0.0  0
 XME  CONST_16  C11  C10  C8   C6      0.00   0.0  0
 XME  CONST_17  C9   C3   C6   C8      0.00   0.0  0
 XME  CONST_18  C9   C11  C10  C8      0.00   0.0  0
 XME  CONST_19  C28  C25  C26  C23     0.00   0.0  0
 XME  CONST_20  C28  C36  N35  C23     0.00   0.0  0
 XME  CONST_21  N35  C23  C26  C25     0.00   0.0  0
 XME  CONST_22  N35  C36  C28  C25     0.00   0.0  0
 XME  CONST_23  C36  N35  C23  C26     0.00   0.0  0
 XME  CONST_24  C36  C28  C25  C26     0.00   0.0  0
 XME  CONST_25  N24  C25  C26  C23   180.00   0.0  0
 XME  CONST_26  C36  C28  C25  N24   180.00   0.0  0
 XME  CONST_27  C18  N20  C14  C16     0.00   0.0  0
 XME  CONST_28  CL7  C11  C9   C3    180.00   0.0  0
 XME  CONST_29  S12  C2   C5   C4    180.00   0.0  0
 XME  CONST_30  S12  C2   C1   C6    180.00   0.0  0
 XME  CONST_31  C8   C10  C11  CL7   180.00   0.0  0
 XME  CONST_32  C18  N20  C14  O15   180.00   0.0  0
 XME  CONST_33  C22  N20  C14  C16   180.00   0.0  0
 XME  CONST_34  H5   C5   C2   C1    180.00   0.0  0
 XME  CONST_35  H8   C8   C6   C1      0.00   0.0  0
 XME  CONST_36  H4   C4   C5   C2    180.00   0.0  0
 XME  CONST_37  H1   C1   C6   C3    180.00   0.0  0
 XME  CONST_38  H9   C9   C3   C4      0.00   0.0  0
 XME  CONST_39  H10  C10  C8   C6    180.00   0.0  0
 XME  CONST_40  H36  C36  N35  C23   180.00   0.0  0
 XME  CONST_41  H26  C26  C25  N24     0.00   0.0  0
 XME  CONST_42  H28  C28  C25  N24     0.00   0.0  0
 XME  CONST_43  H23  C23  C26  C25   180.00   0.0  0
 XME  CONST_44  C22  N20  C14  O15     0.00   0.0  0
 XME  CONST_45  O33  N32  C31  C30   180.00   0.0  0
 XME  CONST_46  H31  C31  N32  O33     0.00   0.0  0
 XME  Var_01    C19  C18  N20  C14   -16.19  30.0  1
 XME  Var_02    N20  C14  C16  N17    -7.53  30.0  1
 XME  Var_03    N20  C18  C19  N17    53.31  30.0  1
 XME  Var_04    C30  C34  C27  N24    51.64  30.0  1
 XME  Var_05    C30  C37  C29  N24   -53.40  30.0  1
 XME  Var_06    C34  C27  N24  C25   161.69  30.0  1
 XME  Var_07    C37  C29  N24  C25  -160.99  30.0  1
 XME  Var_08    C27  N24  C25  C26   173.28  30.0  2
 XME  Var_09    N17  S12  C2   C1    -82.62  30.0  2
 XME  Var_10    C30  C22  N20  C14   -96.11  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
 XME  chir_01  N17  S12  C16  C19  negativ
 XME  chir_02  C30  C31  C34  C37  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
 XME  plan-1  C23  0.020
 XME  plan-1  N24  0.020
 XME  plan-1  C25  0.020
 XME  plan-1  C26  0.020
 XME  plan-1  C28  0.020
 XME  plan-1  N35  0.020
 XME  plan-1  C36  0.020
 XME  plan-1  H26  0.020
 XME  plan-1  H28  0.020
 XME  plan-1  H36  0.020
 XME  plan-1  H23  0.020
 XME  plan-2  C14  0.020
 XME  plan-2  O15  0.020
 XME  plan-2  C16  0.020
 XME  plan-2  C18  0.020
 XME  plan-2  N20  0.020
 XME  plan-2  C22  0.020
 XME  plan-3  C1   0.020
 XME  plan-3  C2   0.020
 XME  plan-3  C3   0.020
 XME  plan-3  C4   0.020
 XME  plan-3  C5   0.020
 XME  plan-3  C6   0.020
 XME  plan-3  C8   0.020
 XME  plan-3  C9   0.020
 XME  plan-3  C10  0.020
 XME  plan-3  C11  0.020
 XME  plan-3  S12  0.020
 XME  plan-3  H1   0.020
 XME  plan-3  H4   0.020
 XME  plan-3  H5   0.020
 XME  plan-3  H8   0.020
 XME  plan-3  H9   0.020
 XME  plan-3  H10  0.020
 XME  plan-3  CL7  0.020
 XME  plan-4  C30  0.020
 XME  plan-4  C31  0.020
 XME  plan-4  N32  0.020
 XME  plan-4  O33  0.020
 XME  plan-4  H31  0.020

