# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun  3 05:53:48 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (2S)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CN(CCN1CC2CCN(CC2)c3ccncc3)[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
 XMG  XMG  '(2S)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylic acid'  ligand  65  36  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XMG
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
 XMG  C1    C   CH2   0  -0.264  -1.2668  -0.2884   0.0621
 XMG  S2    S   S     0   1.383   2.8490   3.0602  -1.0330
 XMG  O3    O   OS    0  -0.646   3.5423   3.8830  -0.0560
 XMG  C4    C   CH2   0  -0.298  -0.3078   1.3380  -1.3970
 XMG  C5    C   CH2   0  -0.330   0.1980   2.7554  -1.5593
 XMG  N6    N   N     0  -0.568   1.2619   3.0514  -0.6081
 XMG  C7    C   CH1   0  -0.155   0.3646   1.2942   0.8994
 XMG  C8    C   CH2   0  -0.328   0.8902   2.7363   0.7573
 XMG  N9    N   NT    0  -0.423  -0.7177   1.0579  -0.0311
 XMG  O10   O   OS    0  -0.646   2.9065   3.4063  -2.4428
 XMG  C11   C   CR16  0  -0.295   4.0121   1.0337   0.3512
 XMG  C12   C   CR6   0  -0.211   3.4466   1.4026  -0.8387
 XMG  C13   C   CR66  0   0.125   4.1799  -1.2572  -0.4744
 XMG  C14   C   CR16  0  -0.304   3.6109  -0.8288  -1.6976
 XMG  C15   C   CR16  0  -0.240   3.2505   0.4744  -1.8836
 XMG  C16   C   CR66  0   0.140   4.3886  -0.3101   0.5593
 XMG  C18   C   CR16  0  -0.309   4.9644  -0.7352   1.7782
 XMG  C19   C   CR16  0  -0.266   4.5471  -2.6042  -0.2640
 XMG  C20   C   CR16  0  -0.209   5.3135  -2.0418   1.9682
 XMG  C21   C   CR6   0  -0.037   5.0969  -2.9716   0.9314
 XMG  C22   C   C     0   0.515  -0.1061   1.1881   2.3404
 XMG  O23   O   O     0  -0.418  -1.1999   1.4988   2.7324
 XMG  O24   O   OH1   0  -0.582   0.8759   0.7787   3.1320
 XMG  C25   C   CR16  0  -0.077  -8.7714  -2.7624  -0.3491
 XMG  N26   N   NT    0  -0.510  -5.5239  -1.0365  -0.1247
 XMG  C27   C   CR6   0   0.477  -6.8580  -1.3228  -0.0245
 XMG  C28   C   CR16  0  -0.428  -7.4226  -2.5145  -0.5193
 XMG  C29   C   CH2   0  -0.303  -4.6402  -1.9657  -0.8099
 XMG  C30   C   CR16  0  -0.415  -7.7726  -0.4550   0.6064
 XMG  C31   C   CH2   0  -0.306  -5.0779   0.3514  -0.1810
 XMG  C32   C   CH1   0  -0.281  -2.6953  -0.3887  -0.4592
 XMG  C33   C   CH2   0  -0.421  -3.1987  -1.8212  -0.3478
 XMG  N34   N   N     0  -0.434  -9.6265  -1.9452   0.2560
 XMG  C35   C   CR16  0  -0.077  -9.1003  -0.8123   0.7163
 XMG  C36   C   CH2   0  -0.403  -3.6494   0.5160   0.3056
 XMG  H11A  H   HCH2  0   0.217  -0.6264  -1.0119  -0.4700
 XMG  H12   H   HCH2  0   0.239  -1.2776  -0.6088   1.1062
 XMG  H41   H   HCH2  0   0.264  -1.1640   1.2105  -2.0598
 XMG  H42   H   HCH2  0   0.206   0.4650   0.6291  -1.7382
 XMG  H51   H   HCH2  0   0.266  -0.6085   3.4669  -1.3649
 XMG  H52   H   HCH2  0   0.284   0.5380   2.9244  -2.5778
 XMG  H7    H   HCH1  0   0.248   1.1995   0.5887   0.7569
 XMG  H81   H   HCH2  0   0.284   0.0969   3.4308   1.0471
 XMG  H82   H   HCH2  0   0.293   1.7264   2.9042   1.4342
 XMG  H11   H   HCR6  0   0.292   4.1720   1.7513   1.1457
 XMG  H14   H   HCR6  0   0.276   3.4670  -1.5476  -2.4939
 XMG  H15   H   HCR6  0   0.292   2.8273   0.7890  -2.8278
 XMG  H18   H   HCR6  0   0.276   5.1268  -0.0135   2.5686
 XMG  H19   H   HCR6  0   0.286   4.3898  -3.3303  -1.0507
 XMG  H20   H   HCR6  0   0.288   5.7521  -2.3650   2.9020
 XMG  H24   H   HOH1  0   0.485   0.5868   0.7947   4.0572
 XMG  H28   H   HCR6  0   0.270  -6.8397  -3.2512  -1.0509
 XMG  H291  H   HCH2  0   0.223  -4.7017  -1.8263  -1.8987
 XMG  H292  H   HCH2  0   0.256  -4.9543  -2.9859  -0.5993
 XMG  H30   H   HCR6  0   0.270  -7.4689   0.4886   1.0339
 XMG  H311  H   HCH2  0   0.224  -5.1601   0.7175  -1.2142
 XMG  H312  H   HCH2  0   0.260  -5.7251   0.9770   0.4262
 XMG  H32   H   HCH1  0   0.226  -2.7259  -0.1052  -1.5194
 XMG  H331  H   HCH2  0   0.242  -2.5829  -2.5003  -0.9425
 XMG  H332  H   HCH2  0   0.223  -3.1237  -2.1515   0.6938
 XMG  H35   H   HCR6  0   0.254  -9.7822  -0.1304   1.2142
 XMG  H361  H   HCH2  0   0.218  -3.5953   0.2816   1.3735
 XMG  H362  H   HCH2  0   0.241  -3.3597   1.5615   0.1942
 XMG  CL17  CL  CL    0  -0.111   5.5466  -4.6198   1.1993
 XMG  H25   H   HCR6  0   0.254  -9.1820  -3.6862  -0.7439

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
 XMG  C1    N9    single    1.457  0.020  1.457
 XMG  C1    C32   single    1.524  0.020  1.524
 XMG  C1    H11A  single    0.970  0.020  1.090
 XMG  C1    H12   single    0.970  0.020  1.090
 XMG  S2    O3    double    1.453  0.020  1.453
 XMG  S2    N6    single    1.643  0.020  1.643
 XMG  S2    O10   double    1.453  0.020  1.453
 XMG  S2    C12   single    1.773  0.020  1.773
 XMG  C4    C5    single    1.514  0.020  1.514
 XMG  C4    N9    single    1.453  0.020  1.453
 XMG  C4    H41   single    0.970  0.020  1.090
 XMG  C4    H42   single    0.970  0.020  1.090
 XMG  C5    N6    single    1.457  0.020  1.457
 XMG  C5    H51   single    0.970  0.020  1.090
 XMG  C5    H52   single    0.970  0.020  1.090
 XMG  N6    C8    single    1.450  0.020  1.450
 XMG  C7    C8    single    1.541  0.020  1.541
 XMG  C7    N9    single    1.447  0.020  1.447
 XMG  C7    C22   single    1.520  0.020  1.520
 XMG  C7    H7    single    0.970  0.020  1.090
 XMG  C8    H81   single    0.970  0.020  1.090
 XMG  C8    H82   single    0.970  0.020  1.090
 XMG  C11   C12   aromatic  1.368  0.020  1.368
 XMG  C11   C16   aromatic  1.411  0.020  1.411
 XMG  C11   H11   single    0.930  0.020  1.080
 XMG  C12   C15   aromatic  1.411  0.020  1.411
 XMG  C13   C14   aromatic  1.415  0.020  1.415
 XMG  C13   C16   aromatic  1.417  0.020  1.417
 XMG  C13   C19   aromatic  1.412  0.020  1.412
 XMG  C14   C15   aromatic  1.365  0.020  1.365
 XMG  C14   H14   single    0.930  0.020  1.080
 XMG  C15   H15   single    0.930  0.020  1.080
 XMG  C16   C18   aromatic  1.414  0.020  1.414
 XMG  CL17  C21   single    1.729  0.020  1.729
 XMG  C18   C20   aromatic  1.366  0.020  1.366
 XMG  C18   H18   single    0.930  0.020  1.080
 XMG  C19   C21   aromatic  1.366  0.020  1.366
 XMG  C19   H19   single    0.930  0.020  1.080
 XMG  C20   C21   aromatic  1.409  0.020  1.409
 XMG  C20   H20   single    0.930  0.020  1.080
 XMG  C22   O23   double    1.203  0.020  1.203
 XMG  C22   O24   single    1.326  0.020  1.326
 XMG  O24   H24   single    0.850  0.020  0.980
 XMG  C25   C28   aromatic  1.382  0.020  1.382
 XMG  C25   N34   aromatic  1.329  0.020  1.329
 XMG  C25   H25   single    0.930  0.020  1.080
 XMG  N26   C27   single    1.368  0.020  1.368
 XMG  N26   C29   single    1.454  0.020  1.454
 XMG  N26   C31   single    1.459  0.020  1.459
 XMG  C27   C28   aromatic  1.408  0.020  1.408
 XMG  C27   C30   aromatic  1.410  0.020  1.410
 XMG  C28   H28   single    0.930  0.020  1.080
 XMG  C29   C33   single    1.521  0.020  1.521
 XMG  C29   H291  single    0.970  0.020  1.090
 XMG  C29   H292  single    0.970  0.020  1.090
 XMG  C30   C35   aromatic  1.379  0.020  1.379
 XMG  C30   H30   single    0.930  0.020  1.080
 XMG  C31   C36   single    1.518  0.020  1.518
 XMG  C31   H311  single    0.970  0.020  1.090
 XMG  C31   H312  single    0.970  0.020  1.090
 XMG  C32   C33   single    1.522  0.020  1.522
 XMG  C32   C36   single    1.521  0.020  1.521
 XMG  C32   H32   single    0.970  0.020  1.090
 XMG  C33   H331  single    0.970  0.020  1.090
 XMG  C33   H332  single    0.970  0.020  1.090
 XMG  N34   C35   aromatic  1.331  0.020  1.331
 XMG  C35   H35   single    0.930  0.020  1.080
 XMG  C36   H361  single    0.970  0.020  1.090
 XMG  C36   H362  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
 XMG  H12   C1   H11A  105.93  3.000
 XMG  H12   C1   C32   107.36  3.000
 XMG  H11A  C1   C32   109.63  3.000
 XMG  H12   C1   N9    109.63  3.000
 XMG  H11A  C1   N9    110.88  3.000
 XMG  C32   C1   N9    113.09  3.000
 XMG  C12   S2   O10   108.41  3.000
 XMG  C12   S2   N6    106.99  3.000
 XMG  O10   S2   N6    106.88  3.000
 XMG  C12   S2   O3    107.15  3.000
 XMG  O10   S2   O3    119.91  3.000
 XMG  N6    S2   O3    106.86  3.000
 XMG  H42   C4   H41   106.68  3.000
 XMG  H42   C4   N9    111.38  3.000
 XMG  H41   C4   N9    109.11  3.000
 XMG  H42   C4   C5    109.55  3.000
 XMG  H41   C4   C5    107.86  3.000
 XMG  N9    C4   C5    112.05  3.000
 XMG  H52   C5   H51   107.23  3.000
 XMG  H52   C5   N6    110.59  3.000
 XMG  H51   C5   N6    106.88  3.000
 XMG  H52   C5   C4    110.52  3.000
 XMG  H51   C5   C4    110.12  3.000
 XMG  N6    C5   C4    111.35  3.000
 XMG  C8    N6   C5    112.54  3.000
 XMG  C8    N6   S2    119.50  3.000
 XMG  C5    N6   S2    122.51  3.000
 XMG  H7    C7   C22   108.21  3.000
 XMG  H7    C7   N9    112.27  3.000
 XMG  C22   C7   N9    111.51  3.000
 XMG  H7    C7   C8    109.18  3.000
 XMG  C22   C7   C8    104.97  3.000
 XMG  N9    C7   C8    110.40  3.000
 XMG  H82   C8   H81   107.12  3.000
 XMG  H82   C8   C7    110.41  3.000
 XMG  H81   C8   C7    108.81  3.000
 XMG  H82   C8   N6    110.80  3.000
 XMG  H81   C8   N6    107.32  3.000
 XMG  C7    C8   N6    112.18  3.000
 XMG  C7    N9   C4    111.22  3.000
 XMG  C7    N9   C1    113.06  3.000
 XMG  C4    N9   C1    110.15  3.000
 XMG  H11   C11  C16   118.93  3.000
 XMG  H11   C11  C12   121.37  3.000
 XMG  C16   C11  C12   119.69  3.000
 XMG  C15   C12  C11   121.60  3.000
 XMG  C15   C12  S2    119.15  3.000
 XMG  C11   C12  S2    119.13  3.000
 XMG  C19   C13  C16   119.37  3.000
 XMG  C19   C13  C14   121.47  3.000
 XMG  C16   C13  C14   119.16  3.000
 XMG  H14   C14  C15   119.91  3.000
 XMG  H14   C14  C13   119.22  3.000
 XMG  C15   C14  C13   120.86  3.000
 XMG  H15   C15  C14   120.01  3.000
 XMG  H15   C15  C12   120.62  3.000
 XMG  C14   C15  C12   119.37  3.000
 XMG  C18   C16  C13   119.21  3.000
 XMG  C18   C16  C11   121.48  3.000
 XMG  C13   C16  C11   119.31  3.000
 XMG  H18   C18  C20   119.86  3.000
 XMG  H18   C18  C16   119.36  3.000
 XMG  C20   C18  C16   120.78  3.000
 XMG  H19   C19  C21   120.94  3.000
 XMG  H19   C19  C13   119.60  3.000
 XMG  C21   C19  C13   119.45  3.000
 XMG  H20   C20  C21   120.04  3.000
 XMG  H20   C20  C18   120.65  3.000
 XMG  C21   C20  C18   119.31  3.000
 XMG  C20   C21  C19   121.88  3.000
 XMG  C20   C21  CL17  118.35  3.000
 XMG  C19   C21  CL17  119.77  3.000
 XMG  O24   C22  O23   123.97  3.000
 XMG  O24   C22  C7    110.99  3.000
 XMG  O23   C22  C7    124.94  3.000
 XMG  H24   O24  C22   110.10  3.000
 XMG  H25   C25  N34   116.47  3.000
 XMG  H25   C25  C28   118.50  3.000
 XMG  N34   C25  C28   125.02  3.000
 XMG  C31   N26  C29   113.83  3.000
 XMG  C31   N26  C27   120.00  3.000
 XMG  C29   N26  C27   119.57  3.000
 XMG  C30   C27  C28   114.71  3.000
 XMG  C30   C27  N26   122.45  3.000
 XMG  C28   C27  N26   122.83  3.000
 XMG  H28   C28  C27   122.28  3.000
 XMG  H28   C28  C25   117.73  3.000
 XMG  C27   C28  C25   119.98  3.000
 XMG  H292  C29  H291  107.12  3.000
 XMG  H292  C29  C33   107.70  3.000
 XMG  H291  C29  C33   109.99  3.000
 XMG  H292  C29  N26   109.42  3.000
 XMG  H291  C29  N26   110.59  3.000
 XMG  C33   C29  N26   111.85  3.000
 XMG  H30   C30  C35   117.75  3.000
 XMG  H30   C30  C27   122.19  3.000
 XMG  C35   C30  C27   120.05  3.000
 XMG  H312  C31  H311  106.81  3.000
 XMG  H312  C31  C36   108.61  3.000
 XMG  H311  C31  C36   109.61  3.000
 XMG  H312  C31  N26   110.14  3.000
 XMG  H311  C31  N26   109.28  3.000
 XMG  C36   C31  N26   112.24  3.000
 XMG  H32   C32  C36   108.33  3.000
 XMG  H32   C32  C33   107.72  3.000
 XMG  C36   C32  C33   108.39  3.000
 XMG  H32   C32  C1    109.84  3.000
 XMG  C36   C32  C1    112.14  3.000
 XMG  C33   C32  C1    110.29  3.000
 XMG  H332  C33  H331  106.95  3.000
 XMG  H332  C33  C32   109.31  3.000
 XMG  H331  C33  C32   111.01  3.000
 XMG  H332  C33  C29   108.98  3.000
 XMG  H331  C33  C29   108.04  3.000
 XMG  C32   C33  C29   112.38  3.000
 XMG  C35   N34  C25   115.25  3.000
 XMG  H35   C35  N34   116.42  3.000
 XMG  H35   C35  C30   118.60  3.000
 XMG  N34   C35  C30   124.98  3.000
 XMG  H362  C36  H361  106.97  3.000
 XMG  H362  C36  C32   110.62  3.000
 XMG  H361  C36  C32   109.39  3.000
 XMG  H362  C36  C31   108.74  3.000
 XMG  H361  C36  C31   109.64  3.000
 XMG  C32   C36  C31   111.38  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
 XMG  CONST_01  C14   C15  C12  C11      0.00   0.0  0
 XMG  CONST_02  C14   C13  C16  C11      0.00   0.0  0
 XMG  CONST_03  C19   C13  C16  C11    180.00   0.0  0
 XMG  CONST_04  C20   C18  C16  C11    180.00   0.0  0
 XMG  CONST_05  C13   C16  C11  C12      0.00   0.0  0
 XMG  CONST_06  C18   C16  C11  C12    180.00   0.0  0
 XMG  CONST_07  C13   C14  C15  C12      0.00   0.0  0
 XMG  CONST_08  C20   C18  C16  C13      0.00   0.0  0
 XMG  CONST_09  C20   C21  C19  C13      0.00   0.0  0
 XMG  CONST_10  C18   C16  C13  C14    180.00   0.0  0
 XMG  CONST_11  C21   C19  C13  C14    180.00   0.0  0
 XMG  CONST_12  C16   C11  C12  C15      0.00   0.0  0
 XMG  CONST_13  C16   C13  C14  C15      0.00   0.0  0
 XMG  CONST_14  C19   C13  C14  C15    180.00   0.0  0
 XMG  CONST_15  C21   C19  C13  C16      0.00   0.0  0
 XMG  CONST_16  C21   C20  C18  C16      0.00   0.0  0
 XMG  CONST_17  C19   C13  C16  C18      0.00   0.0  0
 XMG  CONST_18  C19   C21  C20  C18      0.00   0.0  0
 XMG  CONST_19  C30   C27  C28  C25      0.00   0.0  0
 XMG  CONST_20  C30   C35  N34  C25      0.00   0.0  0
 XMG  CONST_21  N34   C25  C28  C27      0.00   0.0  0
 XMG  CONST_22  N34   C35  C30  C27      0.00   0.0  0
 XMG  CONST_23  C35   N34  C25  C28      0.00   0.0  0
 XMG  CONST_24  C35   C30  C27  C28      0.00   0.0  0
 XMG  CONST_25  N26   C27  C28  C25    180.00   0.0  0
 XMG  CONST_26  C35   C30  C27  N26    180.00   0.0  0
 XMG  CONST_27  C16   C11  C12  S2     180.00   0.0  0
 XMG  CONST_28  C14   C15  C12  S2     180.00   0.0  0
 XMG  CONST_29  CL17  C21  C19  C13    180.00   0.0  0
 XMG  CONST_30  C18   C20  C21  CL17   180.00   0.0  0
 XMG  CONST_31  H15   C15  C12  C11    180.00   0.0  0
 XMG  CONST_32  H18   C18  C16  C11      0.00   0.0  0
 XMG  CONST_33  H14   C14  C15  C12    180.00   0.0  0
 XMG  CONST_34  H11   C11  C16  C13    180.00   0.0  0
 XMG  CONST_35  H19   C19  C13  C14      0.00   0.0  0
 XMG  CONST_36  H20   C20  C18  C16    180.00   0.0  0
 XMG  CONST_37  H35   C35  N34  C25    180.00   0.0  0
 XMG  CONST_38  H28   C28  C27  N26      0.00   0.0  0
 XMG  CONST_39  H30   C30  C27  N26      0.00   0.0  0
 XMG  CONST_40  H25   C25  C28  C27    180.00   0.0  0
 XMG  CONST_41  H24   O24  C22  C7     180.00   0.0  0
 XMG  Var_01    C8    N6   C5   C4     -51.98  30.0  1
 XMG  Var_02    C7    N9   C4   C5     -57.05  30.0  1
 XMG  Var_03    C7    C8   N6   C5      52.26  30.0  1
 XMG  Var_04    N9    C4   C5   N6      54.18  30.0  1
 XMG  Var_05    C32   C33  C29  N26    -53.74  30.0  1
 XMG  Var_06    C32   C36  C31  N26     55.14  30.0  1
 XMG  Var_07    C33   C29  N26  C27   -156.15  30.0  1
 XMG  Var_08    C36   C31  N26  C27    155.18  30.0  1
 XMG  Var_09    C29   N26  C27  C28      2.29  30.0  2
 XMG  Var_10    C32   C1   N9   C4     -78.00  30.0  1
 XMG  Var_11    C12   S2   N6   C5     -87.91  30.0  2
 XMG  Var_12    C11   C12  S2   N6     -92.10  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
 XMG  chir_01  C7   C8   N9   C22  positiv
 XMG  chir_02  C32  C36  C33  C1   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
 XMG  plan-1  C25   0.020
 XMG  plan-1  N26   0.020
 XMG  plan-1  C27   0.020
 XMG  plan-1  C28   0.020
 XMG  plan-1  C30   0.020
 XMG  plan-1  N34   0.020
 XMG  plan-1  C35   0.020
 XMG  plan-1  H28   0.020
 XMG  plan-1  H30   0.020
 XMG  plan-1  H35   0.020
 XMG  plan-1  H25   0.020
 XMG  plan-2  C7    0.020
 XMG  plan-2  C22   0.020
 XMG  plan-2  O23   0.020
 XMG  plan-2  O24   0.020
 XMG  plan-2  H24   0.020
 XMG  plan-3  S2    0.020
 XMG  plan-3  C11   0.020
 XMG  plan-3  C12   0.020
 XMG  plan-3  C13   0.020
 XMG  plan-3  C14   0.020
 XMG  plan-3  C15   0.020
 XMG  plan-3  C16   0.020
 XMG  plan-3  C18   0.020
 XMG  plan-3  C19   0.020
 XMG  plan-3  C20   0.020
 XMG  plan-3  C21   0.020
 XMG  plan-3  H11   0.020
 XMG  plan-3  H14   0.020
 XMG  plan-3  H15   0.020
 XMG  plan-3  H18   0.020
 XMG  plan-3  H19   0.020
 XMG  plan-3  H20   0.020
 XMG  plan-3  CL17  0.020

