# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:29:49 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
#
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
 DXH  DXH  4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  57  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DXH
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
 DXH  C01  C  CH3   0  -0.759  -2.4809   4.5228   1.1012
 DXH  C02  C  CR6   0   0.054  -1.4102   3.4954   0.8902
 DXH  C03  C  CR6   0   0.327  -1.6885   2.2725   0.2592
 DXH  C04  C  CR16  0  -0.290  -0.6828   1.3305   0.0819
 DXH  C05  C  CR6   0  -0.059   0.6057   1.5778   0.5406
 DXH  C06  C  CR16  0  -0.296   0.8909   2.7839   1.1720
 DXH  C07  C  CR16  0  -0.290  -0.1126   3.7255   1.3308
 DXH  C08  C  C     0   0.534   1.6165   0.4941   0.3700
 DXH  O09  O  O     0  -0.447   1.2912  -0.6791   0.3250
 DXH  N10  N  NH1   0  -0.765   2.9026   0.9237   0.2646
 DXH  C11  C  CR6   0   0.413   4.0577   0.1523   0.1221
 DXH  C12  C  CR16  0  -0.298   4.1442  -1.1961   0.4768
 DXH  C13  C  CR16  0  -0.233   5.3455  -1.8675   0.3221
 DXH  C14  C  CR16  0  -0.303   6.4740  -1.2322  -0.1754
 DXH  C15  C  CR6   0  -0.174   6.3853   0.1089  -0.5182
 DXH  C16  C  CR16  0  -0.382   5.1885   0.7965  -0.3741
 DXH  C17  C  CT    0   1.052   7.5611   0.8512  -1.0730
 DXH  F18  F  F     0  -0.301   8.6778   0.1194  -1.0759
 DXH  F19  F  F     0  -0.314   7.3455   1.2415  -2.3383
 DXH  F20  F  F     0  -0.313   7.8223   1.9642  -0.3728
 DXH  N21  N  NH1   0  -0.779  -2.9935   2.0579  -0.2061
 DXH  C22  C  CR6   0   0.544  -3.6856   0.8982  -0.2475
 DXH  N23  N  N     0  -0.517  -3.1361  -0.2235   0.1839
 DXH  C24  C  CR6   0   0.422  -3.8327  -1.3669   0.1440
 DXH  N25  N  N     0  -0.480  -5.0704  -1.5242  -0.2820
 DXH  C26  C  CR56  0   0.611  -5.6240  -0.3886  -0.7084
 DXH  C27  C  CR56  0  -0.258  -5.0085   0.8654  -0.7365
 DXH  C28  C  CR15  0  -0.116  -5.9892   1.7288  -1.2740
 DXH  N29  N  N     0  -0.242  -7.0835   1.0605  -1.5412
 DXH  N30  N  NR5   0  -0.380  -6.8649  -0.2188  -1.1981
 DXH  C31  C  CH3   0  -0.523  -7.8878  -1.2169  -1.3829
 DXH  C32  C  CR6   0  -0.110  -3.1182  -2.5689   0.6210
 DXH  C33  C  CR16  0  -0.069  -3.7708  -3.7973   0.7287
 DXH  N34  N  N     0  -0.402  -3.1799  -4.9109   1.1372
 DXH  C35  C  CR16  0  -0.064  -1.8910  -4.8526   1.4571
 DXH  C36  C  CR16  0  -0.318  -1.1457  -3.6856   1.3867
 DXH  C37  C  CR16  0  -0.172  -1.7697  -2.5243   0.9650
 DXH  H1   H  HCH3  0   0.255  -2.8820   4.9014   0.1575
 DXH  H2   H  HCH3  0   0.260  -3.3203   4.1173   1.6693
 DXH  H3   H  HCH3  0   0.268  -2.0936   5.3788   1.6503
 DXH  H4   H  HCR6  0   0.275  -0.8978   0.4023  -0.4231
 DXH  H5   H  HCR6  0   0.265   1.8740   2.9948   1.5727
 DXH  H6   H  HCR6  0   0.262   0.1131   4.6580   1.8322
 DXH  H7   H  HNH1  0   0.425   3.0392   1.9162   0.1468
 DXH  H8   H  HCR6  0   0.286   3.2924  -1.7206   0.8773
 DXH  H9   H  HCR6  0   0.272   5.4033  -2.9109   0.6012
 DXH  H10  H  HCR6  0   0.272   7.3957  -1.7860  -0.2833
 DXH  H11  H  HCR6  0   0.288   5.1199   1.8434  -0.6471
 DXH  H12  H  HNH1  0   0.418  -3.5033   2.8798  -0.4891
 DXH  H13  H  HCR5  0   0.275  -5.9361   2.7887  -1.4716
 DXH  H14  H  HCH3  0   0.261  -8.1063  -1.3500  -2.4408
 DXH  H15  H  HCH3  0   0.263  -7.5315  -2.1573  -0.9731
 DXH  H16  H  HCH3  0   0.263  -8.7964  -0.9233  -0.8616
 DXH  H17  H  HCR6  0   0.265  -4.8209  -3.8737   0.4721
 DXH  H18  H  HCR6  0   0.269  -1.4304  -5.7779   1.7839
 DXH  H19  H  HCR6  0   0.271  -0.0983  -3.6891   1.6549
 DXH  H20  H  HCR6  0   0.283  -1.2136  -1.5993   0.8976

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
 DXH  N29  C28  aromatic  1.310  0.020  1.310
 DXH  N29  N30  aromatic  1.342  0.020  1.342
 DXH  C31  N30  single    1.441  0.020  1.441
 DXH  C28  C27  aromatic  1.413  0.020  1.413
 DXH  N30  C26  aromatic  1.345  0.020  1.345
 DXH  C27  C26  aromatic  1.397  0.020  1.397
 DXH  C27  C22  aromatic  1.411  0.020  1.411
 DXH  C26  N25  aromatic  1.333  0.020  1.333
 DXH  C22  N21  single    1.351  0.020  1.351
 DXH  C22  N23  aromatic  1.321  0.020  1.321
 DXH  N21  C03  single    1.402  0.020  1.402
 DXH  N25  C24  aromatic  1.318  0.020  1.318
 DXH  C01  C02  single    1.499  0.020  1.499
 DXH  N23  C24  aromatic  1.339  0.020  1.339
 DXH  C24  C32  single    1.477  0.020  1.477
 DXH  C03  C02  aromatic  1.404  0.020  1.404
 DXH  C03  C04  aromatic  1.389  0.020  1.389
 DXH  C02  C07  aromatic  1.390  0.020  1.390
 DXH  C04  C05  aromatic  1.390  0.020  1.390
 DXH  C32  C37  aromatic  1.392  0.020  1.392
 DXH  C32  C33  aromatic  1.395  0.020  1.395
 DXH  C37  C36  aromatic  1.384  0.020  1.384
 DXH  C07  C06  aromatic  1.385  0.020  1.385
 DXH  C05  C06  aromatic  1.391  0.020  1.391
 DXH  C05  C08  single    1.492  0.020  1.492
 DXH  C33  N34  aromatic  1.325  0.020  1.325
 DXH  C36  C35  aromatic  1.386  0.020  1.386
 DXH  O09  C08  double    1.218  0.020  1.218
 DXH  C08  N10  single    1.360  0.020  1.360
 DXH  F20  C17  single    1.341  0.020  1.341
 DXH  N34  C35  aromatic  1.329  0.020  1.329
 DXH  N10  C11  single    1.396  0.020  1.396
 DXH  C16  C11  aromatic  1.393  0.020  1.393
 DXH  C16  C15  aromatic  1.388  0.020  1.388
 DXH  C17  F18  single    1.335  0.020  1.335
 DXH  C17  F19  single    1.341  0.020  1.341
 DXH  C17  C15  single    1.497  0.020  1.497
 DXH  C11  C12  aromatic  1.397  0.020  1.397
 DXH  C15  C14  aromatic  1.387  0.020  1.387
 DXH  C12  C13  aromatic  1.385  0.020  1.385
 DXH  C14  C13  aromatic  1.387  0.020  1.387
 DXH  C01  H1   single    0.970  0.020  1.090
 DXH  C01  H2   single    0.970  0.020  1.090
 DXH  C01  H3   single    0.970  0.020  1.090
 DXH  C04  H4   single    0.930  0.020  1.080
 DXH  C06  H5   single    0.930  0.020  1.080
 DXH  C07  H6   single    0.930  0.020  1.080
 DXH  N10  H7   single    0.860  0.020  1.020
 DXH  C12  H8   single    0.930  0.020  1.080
 DXH  C13  H9   single    0.930  0.020  1.080
 DXH  C14  H10  single    0.930  0.020  1.080
 DXH  C16  H11  single    0.930  0.020  1.080
 DXH  N21  H12  single    0.860  0.020  1.020
 DXH  C28  H13  single    0.930  0.020  1.080
 DXH  C31  H14  single    0.970  0.020  1.090
 DXH  C31  H15  single    0.970  0.020  1.090
 DXH  C31  H16  single    0.970  0.020  1.090
 DXH  C33  H17  single    0.930  0.020  1.080
 DXH  C35  H18  single    0.930  0.020  1.080
 DXH  C36  H19  single    0.930  0.020  1.080
 DXH  C37  H20  single    0.930  0.020  1.080

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
 DXH  H3   C01  H2   107.66  3.000
 DXH  H3   C01  H1   107.09  3.000
 DXH  H2   C01  H1   107.20  3.000
 DXH  H3   C01  C02  110.86  3.000
 DXH  H2   C01  C02  111.59  3.000
 DXH  H1   C01  C02  112.21  3.000
 DXH  C07  C02  C03  118.16  3.000
 DXH  C07  C02  C01  120.59  3.000
 DXH  C03  C02  C01  121.25  3.000
 DXH  N21  C03  C04  121.85  3.000
 DXH  C04  C03  C02  120.29  3.000
 DXH  N21  C03  C02  117.84  3.000
 DXH  H4   C04  C05  119.51  3.000
 DXH  H4   C04  C03  119.94  3.000
 DXH  C05  C04  C03  120.55  3.000
 DXH  C08  C05  C06  122.88  3.000
 DXH  C08  C05  C04  117.46  3.000
 DXH  C06  C05  C04  119.62  3.000
 DXH  H5   C06  C07  118.89  3.000
 DXH  H5   C06  C05  121.55  3.000
 DXH  C07  C06  C05  119.54  3.000
 DXH  H6   C07  C06  119.18  3.000
 DXH  H6   C07  C02  118.97  3.000
 DXH  C06  C07  C02  121.84  3.000
 DXH  N10  C08  O09  123.63  3.000
 DXH  N10  C08  C05  114.84  3.000
 DXH  O09  C08  C05  121.52  3.000
 DXH  H7   N10  C11  114.81  3.000
 DXH  H7   N10  C08  116.61  3.000
 DXH  C11  N10  C08  128.00  3.000
 DXH  C16  C11  C12  119.12  3.000
 DXH  C12  C11  N10  123.96  3.000
 DXH  C16  C11  N10  116.90  3.000
 DXH  H8   C12  C13  119.42  3.000
 DXH  H8   C12  C11  121.02  3.000
 DXH  C13  C12  C11  119.56  3.000
 DXH  H9   C13  C14  119.40  3.000
 DXH  H9   C13  C12  119.03  3.000
 DXH  C14  C13  C12  121.58  3.000
 DXH  H10  C14  C15  121.69  3.000
 DXH  H10  C14  C13  119.66  3.000
 DXH  C15  C14  C13  118.64  3.000
 DXH  C17  C15  C16  118.04  3.000
 DXH  C17  C15  C14  121.38  3.000
 DXH  C16  C15  C14  120.57  3.000
 DXH  H11  C16  C15  120.46  3.000
 DXH  H11  C16  C11  119.01  3.000
 DXH  C15  C16  C11  120.53  3.000
 DXH  F20  C17  F19  106.41  3.000
 DXH  F19  C17  F18  106.96  3.000
 DXH  F20  C17  F18  107.05  3.000
 DXH  F19  C17  C15  111.57  3.000
 DXH  F18  C17  C15  112.70  3.000
 DXH  F20  C17  C15  111.78  3.000
 DXH  H12  N21  C22  115.61  3.000
 DXH  H12  N21  C03  116.06  3.000
 DXH  C22  N21  C03  128.20  3.000
 DXH  C27  C22  N23  118.90  3.000
 DXH  N23  C22  N21  120.37  3.000
 DXH  C27  C22  N21  120.73  3.000
 DXH  C24  N23  C22  119.91  3.000
 DXH  C32  C24  N25  117.47  3.000
 DXH  C32  C24  N23  115.68  3.000
 DXH  N25  C24  N23  126.85  3.000
 DXH  C26  N25  C24  113.05  3.000
 DXH  N30  C26  C27  106.61  3.000
 DXH  C27  C26  N25  126.01  3.000
 DXH  N30  C26  N25  127.38  3.000
 DXH  C28  C27  C26  104.50  3.000
 DXH  C26  C27  C22  115.28  3.000
 DXH  C28  C27  C22  140.22  3.000
 DXH  H13  C28  N29  120.32  3.000
 DXH  H13  C28  C27  129.46  3.000
 DXH  N29  C28  C27  110.22  3.000
 DXH  N30  N29  C28  107.34  3.000
 DXH  C31  N30  N29  120.77  3.000
 DXH  C31  N30  C26  127.90  3.000
 DXH  N29  N30  C26  111.33  3.000
 DXH  H16  C31  H15  109.08  3.000
 DXH  H16  C31  H14  109.33  3.000
 DXH  H15  C31  H14  109.07  3.000
 DXH  H16  C31  N30  110.15  3.000
 DXH  H15  C31  N30  108.57  3.000
 DXH  H14  C31  N30  110.60  3.000
 DXH  C37  C32  C33  117.52  3.000
 DXH  C33  C32  C24  121.00  3.000
 DXH  C37  C32  C24  121.47  3.000
 DXH  H17  C33  N34  116.47  3.000
 DXH  H17  C33  C32  119.80  3.000
 DXH  N34  C33  C32  123.72  3.000
 DXH  C35  N34  C33  118.01  3.000
 DXH  H18  C35  C36  120.35  3.000
 DXH  H18  C35  N34  116.56  3.000
 DXH  C36  C35  N34  123.09  3.000
 DXH  H19  C36  C37  121.00  3.000
 DXH  H19  C36  C35  120.36  3.000
 DXH  C37  C36  C35  118.64  3.000
 DXH  H20  C37  C36  120.32  3.000
 DXH  H20  C37  C32  120.66  3.000
 DXH  C36  C37  C32  119.01  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
 DXH  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 DXH  CONST_02  C05  C06  C07  C02     0.00   0.0  0
 DXH  CONST_03  C06  C07  C02  C03     0.00   0.0  0
 DXH  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 DXH  CONST_05  C07  C02  C03  C04     0.00   0.0  0
 DXH  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 DXH  CONST_07  C14  C15  C16  C11     0.00   0.0  0
 DXH  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 DXH  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 DXH  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 DXH  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 DXH  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 DXH  CONST_13  N29  C28  C27  C22   180.00   0.0  0
 DXH  CONST_14  N30  C26  C27  C22   180.00   0.0  0
 DXH  CONST_15  N25  C26  C27  C22     0.00   0.0  0
 DXH  CONST_16  N25  C24  N23  C22     0.00   0.0  0
 DXH  CONST_17  C32  C24  N23  C22   180.00   0.0  0
 DXH  CONST_18  C28  C27  C22  N23   180.00   0.0  0
 DXH  CONST_19  C26  C27  C22  N23     0.00   0.0  0
 DXH  CONST_20  C26  N25  C24  N23     0.00   0.0  0
 DXH  CONST_21  C37  C32  C24  N23     0.00   0.0  0
 DXH  CONST_22  C33  C32  C24  N23   180.00   0.0  0
 DXH  CONST_23  N30  C26  N25  C24   180.00   0.0  0
 DXH  CONST_24  C27  C26  N25  C24     0.00   0.0  0
 DXH  CONST_25  C27  C22  N23  C24     0.00   0.0  0
 DXH  CONST_26  C36  C37  C32  C24   180.00   0.0  0
 DXH  CONST_27  N34  C33  C32  C24   180.00   0.0  0
 DXH  CONST_28  N29  N30  C26  N25   180.00   0.0  0
 DXH  CONST_29  C28  C27  C26  N25   180.00   0.0  0
 DXH  CONST_30  C37  C32  C24  N25   180.00   0.0  0
 DXH  CONST_31  C33  C32  C24  N25     0.00   0.0  0
 DXH  CONST_32  C28  N29  N30  C26     0.00   0.0  0
 DXH  CONST_33  N29  C28  C27  C26     0.00   0.0  0
 DXH  CONST_34  C32  C24  N25  C26   180.00   0.0  0
 DXH  CONST_35  N30  N29  C28  C27     0.00   0.0  0
 DXH  CONST_36  N29  N30  C26  C27     0.00   0.0  0
 DXH  CONST_37  N30  C26  C27  C28     0.00   0.0  0
 DXH  CONST_38  C35  C36  C37  C32     0.00   0.0  0
 DXH  CONST_39  C35  N34  C33  C32     0.00   0.0  0
 DXH  CONST_40  C36  C37  C32  C33     0.00   0.0  0
 DXH  CONST_41  C36  C35  N34  C33     0.00   0.0  0
 DXH  CONST_42  C37  C32  C33  N34     0.00   0.0  0
 DXH  CONST_43  C37  C36  C35  N34     0.00   0.0  0
 DXH  CONST_44  C04  C03  C02  C01   180.00   0.0  0
 DXH  CONST_45  C06  C07  C02  C01   180.00   0.0  0
 DXH  CONST_46  C08  C05  C04  C03   180.00   0.0  0
 DXH  CONST_47  N21  C03  C04  C05   180.00   0.0  0
 DXH  CONST_48  N21  C03  C02  C07   180.00   0.0  0
 DXH  CONST_49  C08  C05  C06  C07   180.00   0.0  0
 DXH  CONST_50  C15  C16  C11  N10   180.00   0.0  0
 DXH  CONST_51  C13  C12  C11  N10   180.00   0.0  0
 DXH  CONST_52  C17  C15  C16  C11   180.00   0.0  0
 DXH  CONST_53  C17  C15  C14  C13   180.00   0.0  0
 DXH  CONST_54  C28  C27  C22  N21     0.00   0.0  0
 DXH  CONST_55  C26  C27  C22  N21   180.00   0.0  0
 DXH  CONST_56  C24  N23  C22  N21   180.00   0.0  0
 DXH  CONST_57  C31  N30  C26  N25     0.00   0.0  0
 DXH  CONST_58  C31  N30  C26  C27   180.00   0.0  0
 DXH  CONST_59  C31  N30  N29  C28   180.00   0.0  0
 DXH  CONST_60  H4   C04  C03  C02   180.00   0.0  0
 DXH  CONST_61  H5   C06  C07  C02   180.00   0.0  0
 DXH  CONST_62  H6   C07  C02  C03   180.00   0.0  0
 DXH  CONST_63  H9   C13  C12  C11   180.00   0.0  0
 DXH  CONST_64  H11  C16  C11  C12   180.00   0.0  0
 DXH  CONST_65  H10  C14  C13  C12   180.00   0.0  0
 DXH  CONST_66  H8   C12  C13  C14   180.00   0.0  0
 DXH  CONST_67  H13  C28  C27  C22     0.00   0.0  0
 DXH  CONST_68  H20  C37  C32  C24     0.00   0.0  0
 DXH  CONST_69  H17  C33  C32  C24     0.00   0.0  0
 DXH  CONST_70  H19  C36  C37  C32   180.00   0.0  0
 DXH  CONST_71  H18  C35  N34  C33   180.00   0.0  0
 DXH  CONST_72  C11  N10  C08  C05   180.00   0.0  0
 DXH  CONST_75  H7   N10  C11  C12   180.00   0.0  0
 DXH  CONST_76  C11  N10  C08  O09     0.00   0.0  0
 DXH  Var_01    C22  N21  C03  C02  -145.71  30.0  3
 DXH  Var_02    C27  C22  N21  C03   179.18  30.0  3
 DXH  Var_03    O09  C08  C05  C04   -27.28  30.0  2
 DXH  Var_04    F20  C17  C15  C14  -126.17  30.0  3
 DXH  Var_05    H1   C01  C02  C03   -63.33  30.0  2
 DXH  Var_06    H14  C31  N30  C26  -114.62  30.0  2

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
 DXH  plan-1  C01  0.020
 DXH  plan-1  C02  0.020
 DXH  plan-1  C03  0.020
 DXH  plan-1  C04  0.020
 DXH  plan-1  C05  0.020
 DXH  plan-1  C06  0.020
 DXH  plan-1  C07  0.020
 DXH  plan-1  C08  0.020
 DXH  plan-1  N21  0.020
 DXH  plan-1  H4   0.020
 DXH  plan-1  H5   0.020
 DXH  plan-1  H6   0.020
 DXH  plan-2  N10  0.020
 DXH  plan-2  C11  0.020
 DXH  plan-2  C12  0.020
 DXH  plan-2  C13  0.020
 DXH  plan-2  C14  0.020
 DXH  plan-2  C15  0.020
 DXH  plan-2  C16  0.020
 DXH  plan-2  C17  0.020
 DXH  plan-2  H8   0.020
 DXH  plan-2  H9   0.020
 DXH  plan-2  H10  0.020
 DXH  plan-2  H11  0.020
 DXH  plan-3  C24  0.020
 DXH  plan-3  C32  0.020
 DXH  plan-3  C33  0.020
 DXH  plan-3  N34  0.020
 DXH  plan-3  C35  0.020
 DXH  plan-3  C36  0.020
 DXH  plan-3  C37  0.020
 DXH  plan-3  H17  0.020
 DXH  plan-3  H18  0.020
 DXH  plan-3  H19  0.020
 DXH  plan-3  H20  0.020
 DXH  plan-4  N21  0.020
 DXH  plan-4  C22  0.020
 DXH  plan-4  N23  0.020
 DXH  plan-4  C24  0.020
 DXH  plan-4  N25  0.020
 DXH  plan-4  C26  0.020
 DXH  plan-4  C27  0.020
 DXH  plan-4  C28  0.020
 DXH  plan-4  N29  0.020
 DXH  plan-4  N30  0.020
 DXH  plan-4  C31  0.020
 DXH  plan-4  C32  0.020
 DXH  plan-4  H13  0.020
 DXH  plan-5  C05  0.020
 DXH  plan-5  C08  0.020
 DXH  plan-5  O09  0.020
 DXH  plan-5  N10  0.020
 DXH  plan-5  C11  0.020
 DXH  plan-5  H7   0.020

