# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 21:51:13 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
#
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
 831  831  N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide  ligand  62  38  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_831
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
 831  C1   C  CH3   0  -0.517  10.2525  -0.3508  -0.9872
 831  F1   F  F     0  -0.313  -8.1119  -2.9374   1.2773
 831  N1   N  NT    0  -0.399   9.9695  -1.7270  -0.6413
 831  O1   O  O     0  -0.454  -3.7873  -0.4063  -0.4947
 831  C2   C  CH3   0  -0.520  11.1679  -2.5348  -0.6978
 831  F2   F  F     0  -0.312  -7.9132  -3.3319  -0.8246
 831  N2   N  N     0  -0.289   2.1434   1.5305   1.4202
 831  C3   C  CH2   0  -0.331   9.3164  -1.8393   0.6480
 831  F3   F  F     0  -0.300  -9.7577  -2.5399  -0.0510
 831  N3   N  N     0  -0.418   1.9226   1.1022   0.1790
 831  C4   C  CR6   0   0.079   7.9357  -1.2404   0.6438
 831  N4   N  N     0  -0.425   2.9818  -0.1194  -1.5714
 831  C5   C  CR16  0  -0.294   7.5537  -0.2915   1.5843
 831  N5   N  NH1   0  -0.767  -4.0660   1.7424   0.1987
 831  C6   C  CR16  0  -0.323   6.2769   0.2499   1.5816
 831  C7   C  CR6   0   0.098   5.3302  -0.1425   0.6328
 831  C8   C  CR16  0  -0.335   5.7185  -1.0963  -0.3153
 831  C9   C  CR16  0  -0.261   6.9965  -1.6285  -0.3088
 831  C10  C  CR5   0  -0.213   3.9871   0.4288   0.6522
 831  C11  C  CR15  0  -0.064   3.3730   1.1332   1.6976
 831  C12  C  CR56  0   0.559   3.0097   0.4117  -0.3430
 831  C13  C  CR16  0  -0.034   1.8800   0.0247  -2.2562
 831  C14  C  CR16  0  -0.431   0.7461   0.7109  -1.7760
 831  C15  C  CR6   0   0.420   0.7709   1.2681  -0.5276
 831  C16  C  CR6   0   0.066  -0.3581   2.0185   0.0418
 831  C17  C  CR16  0  -0.278  -0.1773   3.2472   0.6710
 831  C18  C  CR16  0  -0.234  -1.2900   3.9448   1.1129
 831  C19  C  CR16  0  -0.345  -2.5618   3.4252   0.9511
 831  C20  C  CR6   0   0.406  -2.7482   2.1891   0.3298
 831  C21  C  CR16  0  -0.360  -1.6357   1.4881  -0.1307
 831  C22  C  C     0   0.540  -4.5133   0.5277  -0.2052
 831  C23  C  CR6   0  -0.022  -6.0012   0.3882  -0.2587
 831  C24  C  CR16  0  -0.286  -6.8580   1.4589  -0.5063
 831  C25  C  CR16  0  -0.223  -8.2263   1.2544  -0.5725
 831  C26  C  CR16  0  -0.281  -8.7569  -0.0137  -0.3867
 831  C27  C  CR6   0  -0.172  -7.9041  -1.0829  -0.1471
 831  C28  C  CR16  0  -0.291  -6.5311  -0.8856  -0.0943
 831  C29  C  CT    0   1.057  -8.4297  -2.4695   0.0618
 831  H1   H  HCH3  0   0.190  10.9571   0.1322  -0.2916
 831  H1A  H  HCH3  0   0.232  10.6858  -0.3017  -1.9870
 831  H1B  H  HCH3  0   0.237   9.3354   0.2384  -0.9944
 831  H2   H  HCH3  0   0.191  11.9406  -2.2243   0.0232
 831  H2A  H  HCH3  0   0.232  10.9274  -3.5801  -0.4973
 831  H2B  H  HCH3  0   0.233  11.6075  -2.4780  -1.6948
 831  H3   H  HCH2  0   0.248   9.2412  -2.9036   0.8924
 831  H3A  H  HCH2  0   0.208   9.9101  -1.3798   1.4575
 831  H5   H  HCR6  0   0.247   8.2680   0.0437   2.3276
 831  HN5  H  HNH1  0   0.428  -4.7606   2.3961   0.5269
 831  H6   H  HCR6  0   0.245   6.0302   0.9999   2.3230
 831  H8   H  HCR6  0   0.251   5.0139  -1.4260  -1.0662
 831  H9   H  HCR6  0   0.243   7.2687  -2.3581  -1.0620
 831  H11  H  HCR5  0   0.276   3.7857   1.3593   2.6695
 831  H13  H  HCR6  0   0.280   1.8574  -0.4063  -3.2500
 831  H14  H  HCR6  0   0.296  -0.1271   0.8191  -2.4016
 831  H17  H  HCR6  0   0.264   0.8097   3.6651   0.8022
 831  H18  H  HCR6  0   0.270  -1.1658   4.9058   1.5935
 831  H19  H  HCR6  0   0.281  -3.4189   3.9826   1.3107
 831  H21  H  HCR6  0   0.293  -1.7505   0.5294  -0.6093
 831  H24  H  HCR6  0   0.276  -6.4735   2.4567  -0.6763
 831  H25  H  HCR6  0   0.280  -8.8854   2.0870  -0.7751
 831  H26  H  HCR6  0   0.281  -9.8281  -0.1501  -0.4364
 831  H28  H  HCR6  0   0.282  -5.8600  -1.7169   0.0813

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
 831  N1   C1   single    1.447  0.020  1.447
 831  C1   H1   single    0.970  0.020  1.090
 831  C1   H1A  single    0.970  0.020  1.090
 831  C1   H1B  single    0.970  0.020  1.090
 831  C29  F1   single    1.341  0.020  1.341
 831  C2   N1   single    1.446  0.020  1.446
 831  N1   C3   single    1.450  0.020  1.450
 831  C22  O1   double    1.218  0.020  1.218
 831  C2   H2   single    0.970  0.020  1.090
 831  C2   H2A  single    0.970  0.020  1.090
 831  C2   H2B  single    0.970  0.020  1.090
 831  C29  F2   single    1.340  0.020  1.340
 831  N3   N2   aromatic  1.331  0.020  1.331
 831  C11  N2   aromatic  1.322  0.020  1.322
 831  C3   C4   single    1.505  0.020  1.505
 831  C3   H3   single    0.970  0.020  1.090
 831  C3   H3A  single    0.970  0.020  1.090
 831  F3   C29  single    1.335  0.020  1.335
 831  C12  N3   aromatic  1.390  0.020  1.390
 831  N3   C15  aromatic  1.361  0.020  1.361
 831  C5   C4   aromatic  1.390  0.020  1.390
 831  C4   C9   aromatic  1.393  0.020  1.393
 831  N4   C13  aromatic  1.305  0.020  1.305
 831  N4   C12  aromatic  1.339  0.020  1.339
 831  C5   C6   aromatic  1.387  0.020  1.387
 831  C5   H5   single    0.930  0.020  1.080
 831  C20  N5   single    1.398  0.020  1.398
 831  N5   C22  single    1.356  0.020  1.356
 831  N5   HN5  single    0.860  0.020  1.020
 831  C6   C7   aromatic  1.397  0.020  1.397
 831  C6   H6   single    0.930  0.020  1.080
 831  C7   C10  single    1.460  0.020  1.460
 831  C7   C8   aromatic  1.400  0.020  1.400
 831  C9   C8   aromatic  1.384  0.020  1.384
 831  C8   H8   single    0.930  0.020  1.080
 831  C9   H9   single    0.930  0.020  1.080
 831  C12  C10  aromatic  1.395  0.020  1.395
 831  C10  C11  aromatic  1.402  0.020  1.402
 831  C11  H11  single    0.930  0.020  1.080
 831  C13  C14  aromatic  1.410  0.020  1.410
 831  C13  H13  single    0.930  0.020  1.080
 831  C14  C15  aromatic  1.367  0.020  1.367
 831  C14  H14  single    0.930  0.020  1.080
 831  C15  C16  single    1.470  0.020  1.470
 831  C17  C16  aromatic  1.392  0.020  1.392
 831  C16  C21  aromatic  1.394  0.020  1.394
 831  C17  C18  aromatic  1.386  0.020  1.386
 831  C17  H17  single    0.930  0.020  1.080
 831  C18  C19  aromatic  1.383  0.020  1.383
 831  C18  H18  single    0.930  0.020  1.080
 831  C19  C20  aromatic  1.396  0.020  1.396
 831  C19  H19  single    0.930  0.020  1.080
 831  C21  C20  aromatic  1.393  0.020  1.393
 831  C21  H21  single    0.930  0.020  1.080
 831  C22  C23  single    1.495  0.020  1.495
 831  C23  C24  aromatic  1.393  0.020  1.393
 831  C23  C28  aromatic  1.389  0.020  1.389
 831  C24  C25  aromatic  1.385  0.020  1.385
 831  C24  H24  single    0.930  0.020  1.080
 831  C25  C26  aromatic  1.387  0.020  1.387
 831  C25  H25  single    0.930  0.020  1.080
 831  C27  C26  aromatic  1.388  0.020  1.388
 831  C26  H26  single    0.930  0.020  1.080
 831  C28  C27  aromatic  1.388  0.020  1.388
 831  C27  C29  single    1.498  0.020  1.498
 831  C28  H28  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
 831  H1B  C1   H1A  107.68  3.000
 831  H1B  C1   H1   107.77  3.000
 831  H1A  C1   H1   107.76  3.000
 831  H1B  C1   N1   110.55  3.000
 831  H1A  C1   N1   109.86  3.000
 831  H1   C1   N1   113.03  3.000
 831  C3   N1   C2   111.39  3.000
 831  C3   N1   C1   111.99  3.000
 831  C2   N1   C1   111.08  3.000
 831  H2B  C2   H2A  107.86  3.000
 831  H2B  C2   H2   107.51  3.000
 831  H2A  C2   H2   107.72  3.000
 831  H2B  C2   N1   109.91  3.000
 831  H2A  C2   N1   110.19  3.000
 831  H2   C2   N1   113.47  3.000
 831  C11  N2   N3   104.67  3.000
 831  H3A  C3   H3   106.14  3.000
 831  H3A  C3   C4   109.26  3.000
 831  H3   C3   C4   108.93  3.000
 831  H3A  C3   N1   112.19  3.000
 831  H3   C3   N1   107.75  3.000
 831  C4   C3   N1   112.33  3.000
 831  C15  N3   C12  121.83  3.000
 831  C15  N3   N2   125.80  3.000
 831  C12  N3   N2   112.35  3.000
 831  C9   C4   C5   117.90  3.000
 831  C9   C4   C3   120.64  3.000
 831  C5   C4   C3   121.46  3.000
 831  C13  N4   C12  117.08  3.000
 831  H5   C5   C6   119.16  3.000
 831  H5   C5   C4   119.62  3.000
 831  C6   C5   C4   121.22  3.000
 831  HN5  N5   C22  116.76  3.000
 831  HN5  N5   C20  114.31  3.000
 831  C22  N5   C20  128.71  3.000
 831  H6   C6   C7   120.34  3.000
 831  H6   C6   C5   118.60  3.000
 831  C7   C6   C5   121.05  3.000
 831  C10  C7   C8   122.07  3.000
 831  C8   C7   C6   117.62  3.000
 831  C10  C7   C6   120.32  3.000
 831  H8   C8   C9   119.19  3.000
 831  H8   C8   C7   119.82  3.000
 831  C9   C8   C7   120.99  3.000
 831  H9   C9   C8   119.18  3.000
 831  H9   C9   C4   119.59  3.000
 831  C8   C9   C4   121.23  3.000
 831  C12  C10  C11  103.37  3.000
 831  C11  C10  C7   127.55  3.000
 831  C12  C10  C7   129.08  3.000
 831  H11  C11  C10  127.50  3.000
 831  H11  C11  N2   118.79  3.000
 831  C10  C11  N2   113.70  3.000
 831  C10  C12  N4   132.39  3.000
 831  C10  C12  N3   105.90  3.000
 831  N4   C12  N3   121.71  3.000
 831  H13  C13  C14  119.30  3.000
 831  H13  C13  N4   117.06  3.000
 831  C14  C13  N4   123.64  3.000
 831  H14  C14  C15  120.20  3.000
 831  H14  C14  C13  120.13  3.000
 831  C15  C14  C13  119.65  3.000
 831  C16  C15  C14  123.20  3.000
 831  C16  C15  N3   120.71  3.000
 831  C14  C15  N3   116.09  3.000
 831  C21  C16  C17  120.71  3.000
 831  C21  C16  C15  117.49  3.000
 831  C17  C16  C15  121.72  3.000
 831  H17  C17  C18  120.03  3.000
 831  H17  C17  C16  121.01  3.000
 831  C18  C17  C16  118.96  3.000
 831  H18  C18  C19  119.42  3.000
 831  H18  C18  C17  119.79  3.000
 831  C19  C18  C17  120.79  3.000
 831  H19  C19  C20  119.83  3.000
 831  H19  C19  C18  119.67  3.000
 831  C20  C19  C18  120.49  3.000
 831  C21  C20  C19  119.08  3.000
 831  C21  C20  N5   124.13  3.000
 831  C19  C20  N5   116.79  3.000
 831  H21  C21  C20  120.62  3.000
 831  H21  C21  C16  119.41  3.000
 831  C20  C21  C16  119.96  3.000
 831  C23  C22  N5   114.99  3.000
 831  C23  C22  O1   120.87  3.000
 831  N5   C22  O1   124.14  3.000
 831  C28  C23  C24  119.40  3.000
 831  C28  C23  C22  117.44  3.000
 831  C24  C23  C22  123.13  3.000
 831  H24  C24  C25  118.64  3.000
 831  H24  C24  C23  121.17  3.000
 831  C25  C24  C23  120.16  3.000
 831  H25  C25  C26  119.73  3.000
 831  H25  C25  C24  119.84  3.000
 831  C26  C25  C24  120.43  3.000
 831  H26  C26  C27  121.29  3.000
 831  H26  C26  C25  119.23  3.000
 831  C27  C26  C25  119.48  3.000
 831  C29  C27  C28  118.26  3.000
 831  C29  C27  C26  121.44  3.000
 831  C28  C27  C26  120.31  3.000
 831  H28  C28  C27  120.67  3.000
 831  H28  C28  C23  119.13  3.000
 831  C27  C28  C23  120.20  3.000
 831  C27  C29  F3   112.72  3.000
 831  C27  C29  F2   111.61  3.000
 831  F3   C29  F2   107.07  3.000
 831  C27  C29  F1   111.50  3.000
 831  F3   C29  F1   107.10  3.000
 831  F2   C29  F1   106.49  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
 831  CONST_01  N4   C12  N3   N2    180.00   0.0  0
 831  CONST_02  C10  C12  N3   N2      0.00   0.0  0
 831  CONST_03  C14  C15  N3   N2    180.00   0.0  0
 831  CONST_04  C16  C15  N3   N2      0.00   0.0  0
 831  CONST_05  C7   C10  C11  N2    180.00   0.0  0
 831  CONST_06  C12  C10  C11  N2      0.00   0.0  0
 831  CONST_07  C10  C11  N2   N3      0.00   0.0  0
 831  CONST_08  C13  N4   C12  N3      0.00   0.0  0
 831  CONST_09  C7   C10  C12  N3    180.00   0.0  0
 831  CONST_10  C11  C10  C12  N3      0.00   0.0  0
 831  CONST_11  C13  C14  C15  N3      0.00   0.0  0
 831  CONST_14  C7   C6   C5   C4      0.00   0.0  0
 831  CONST_15  C7   C8   C9   C4      0.00   0.0  0
 831  CONST_16  C15  C14  C13  N4      0.00   0.0  0
 831  CONST_17  C15  N3   C12  N4      0.00   0.0  0
 831  CONST_18  C7   C10  C12  N4      0.00   0.0  0
 831  CONST_19  C11  C10  C12  N4    180.00   0.0  0
 831  CONST_20  C8   C9   C4   C5      0.00   0.0  0
 831  CONST_21  C10  C7   C6   C5    180.00   0.0  0
 831  CONST_22  C8   C7   C6   C5      0.00   0.0  0
 831  CONST_23  C9   C4   C5   C6      0.00   0.0  0
 831  CONST_26  C9   C8   C7   C6      0.00   0.0  0
 831  CONST_29  C10  C7   C8   C9    180.00   0.0  0
 831  CONST_30  C15  N3   C12  C10   180.00   0.0  0
 831  CONST_31  C13  N4   C12  C10   180.00   0.0  0
 831  CONST_32  C12  N3   N2   C11     0.00   0.0  0
 831  CONST_33  C15  N3   N2   C11   180.00   0.0  0
 831  CONST_34  C14  C15  N3   C12     0.00   0.0  0
 831  CONST_35  C16  C15  N3   C12   180.00   0.0  0
 831  CONST_36  C14  C13  N4   C12     0.00   0.0  0
 831  CONST_37  C16  C15  C14  C13   180.00   0.0  0
 831  CONST_40  C18  C17  C16  C15   180.00   0.0  0
 831  CONST_41  C20  C21  C16  C15   180.00   0.0  0
 831  CONST_42  C19  C18  C17  C16     0.00   0.0  0
 831  CONST_43  C19  C20  C21  C16     0.00   0.0  0
 831  CONST_44  C20  C21  C16  C17     0.00   0.0  0
 831  CONST_45  C20  C19  C18  C17     0.00   0.0  0
 831  CONST_46  C21  C16  C17  C18     0.00   0.0  0
 831  CONST_47  C21  C20  C19  C18     0.00   0.0  0
 831  CONST_48  C26  C25  C24  C23     0.00   0.0  0
 831  CONST_49  C26  C27  C28  C23     0.00   0.0  0
 831  CONST_50  C27  C28  C23  C24     0.00   0.0  0
 831  CONST_51  C27  C26  C25  C24     0.00   0.0  0
 831  CONST_52  C28  C23  C24  C25     0.00   0.0  0
 831  CONST_53  C28  C27  C26  C25     0.00   0.0  0
 831  CONST_54  C6   C5   C4   C3    180.00   0.0  0
 831  CONST_55  C8   C9   C4   C3    180.00   0.0  0
 831  CONST_56  C18  C19  C20  N5    180.00   0.0  0
 831  CONST_57  C16  C21  C20  N5    180.00   0.0  0
 831  CONST_58  C25  C24  C23  C22   180.00   0.0  0
 831  CONST_59  C27  C28  C23  C22   180.00   0.0  0
 831  CONST_60  C29  C27  C28  C23   180.00   0.0  0
 831  CONST_61  C29  C27  C26  C25   180.00   0.0  0
 831  CONST_62  H11  C11  N2   N3    180.00   0.0  0
 831  CONST_63  H14  C14  C15  N3    180.00   0.0  0
 831  CONST_64  H6   C6   C5   C4    180.00   0.0  0
 831  CONST_65  H8   C8   C9   C4    180.00   0.0  0
 831  CONST_66  H9   C9   C4   C5    180.00   0.0  0
 831  CONST_67  H5   C5   C6   C7    180.00   0.0  0
 831  CONST_68  H13  C13  N4   C12   180.00   0.0  0
 831  CONST_69  H17  C17  C16  C15     0.00   0.0  0
 831  CONST_70  H21  C21  C16  C15     0.00   0.0  0
 831  CONST_71  H18  C18  C17  C16   180.00   0.0  0
 831  CONST_72  H19  C19  C18  C17   180.00   0.0  0
 831  CONST_73  H25  C25  C24  C23   180.00   0.0  0
 831  CONST_74  H28  C28  C23  C24   180.00   0.0  0
 831  CONST_75  H26  C26  C25  C24   180.00   0.0  0
 831  CONST_76  H24  C24  C25  C26   180.00   0.0  0
 831  CONST_77  C23  C22  N5   C20   180.00   0.0  0
 831  CONST_78  C22  N5   C20  C19   180.00   0.0  0
 831  CONST_79  C22  N5   C20  C21     0.00   0.0  0
 831  CONST_80  HN5  N5   C20  C19     0.00   0.0  0
 831  CONST_81  C20  N5   C22  O1      0.00   0.0  0
 831  Var_01    C26  C27  C29  F1   -118.57  30.0  3
 831  Var_02    C5   C4   C3   N1   -126.98  30.0  2
 831  Var_03    C24  C23  C22  O1   -151.74  30.0  2
 831  Var_04    C4   C3   N1   C1     66.51  30.0  3
 831  Var_05    H2   C2   N1   C1     62.74  30.0  3
 831  Var_06    H1   C1   N1   C2    -62.15  30.0  3

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
 831  plan-1  C3   0.020
 831  plan-1  C4   0.020
 831  plan-1  C5   0.020
 831  plan-1  C6   0.020
 831  plan-1  C7   0.020
 831  plan-1  C8   0.020
 831  plan-1  C9   0.020
 831  plan-1  C10  0.020
 831  plan-1  H5   0.020
 831  plan-1  H6   0.020
 831  plan-1  H8   0.020
 831  plan-1  H9   0.020
 831  plan-2  N5   0.020
 831  plan-2  C15  0.020
 831  plan-2  C16  0.020
 831  plan-2  C17  0.020
 831  plan-2  C18  0.020
 831  plan-2  C19  0.020
 831  plan-2  C20  0.020
 831  plan-2  C21  0.020
 831  plan-2  H17  0.020
 831  plan-2  H18  0.020
 831  plan-2  H19  0.020
 831  plan-2  H21  0.020
 831  plan-3  C22  0.020
 831  plan-3  C23  0.020
 831  plan-3  C24  0.020
 831  plan-3  C25  0.020
 831  plan-3  C26  0.020
 831  plan-3  C27  0.020
 831  plan-3  C28  0.020
 831  plan-3  C29  0.020
 831  plan-3  H24  0.020
 831  plan-3  H25  0.020
 831  plan-3  H26  0.020
 831  plan-3  H28  0.020
 831  plan-4  N2   0.020
 831  plan-4  N3   0.020
 831  plan-4  N4   0.020
 831  plan-4  C7   0.020
 831  plan-4  C10  0.020
 831  plan-4  C11  0.020
 831  plan-4  C12  0.020
 831  plan-4  C13  0.020
 831  plan-4  C14  0.020
 831  plan-4  C15  0.020
 831  plan-4  C16  0.020
 831  plan-4  H11  0.020
 831  plan-4  H13  0.020
 831  plan-4  H14  0.020
 831  plan-5  O1   0.020
 831  plan-5  N5   0.020
 831  plan-5  C20  0.020
 831  plan-5  C22  0.020
 831  plan-5  C23  0.020
 831  plan-5  HN5  0.020

