# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 01:21:29 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (7~{S})-~{N}-[(5-ethylsulfonylpyridin-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1
#
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
 98N  98N  (7~{S})-~{N}-[(5-ethylsulfonylpyridin-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide  ligand  73  38  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_98N
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
 98N  C1   C  CR56  0   0.034   -1.1981  -0.3801  -0.2140
 98N  C2   C  CR56  0   0.193   -0.9402   0.9550   0.0722
 98N  C11  C  CH1   0  -0.226   -2.5675   2.7743   0.8888
 98N  C12  C  CH3   0  -0.667   -2.6920   2.0917   2.2444
 98N  C13  C  CH3   0  -0.664   -1.6486   3.9901   0.9480
 98N  C16  C  CH2   0  -0.355    4.2243  -2.2200   1.8431
 98N  C17  C  CR6   0   0.247    5.3087  -1.5678   1.0145
 98N  C19  C  CR16  0  -0.033    5.9048   0.0289  -0.5020
 98N  C20  C  CR6   0  -0.267    7.2318  -0.3671  -0.4608
 98N  C21  C  CR16  0  -0.120    7.6025  -1.4269   0.3582
 98N  C22  C  CR16  0  -0.308    6.6184  -2.0375   1.1071
 98N  C24  C  CH2   0  -0.587    9.0017   1.8083  -0.3837
 98N  C25  C  CH3   0  -0.673   10.0596   2.6382  -1.0905
 98N  C28  C  CH2   0  -0.256   -4.2510   1.1610  -1.3319
 98N  C29  C  CH1   0  -0.262   -5.5098   0.3209  -1.1443
 98N  C30  C  CH2   0  -0.417   -6.0670   0.4531   0.2692
 98N  N3   N  N     0  -0.412    0.2237   1.4071   0.5026
 98N  C4   C  CR16  0  -0.105    1.1809   0.5063   0.7011
 98N  C5   C  CR6   0  -0.133    1.0209  -0.8568   0.4685
 98N  C6   C  CR16  0  -0.209   -0.1996  -1.3104  -0.0312
 98N  C7   C  C     0   0.529    2.1462  -1.8172   0.6498
 98N  C8   C  CH2   0  -0.296   -2.5853  -0.5173  -0.7424
 98N  N9   N  NR5   0  -0.460   -3.1810   0.7770  -0.4450
 98N  C10  C  CR15  0  -0.060   -2.1542   1.7914  -0.2188
 98N  O14  O  O     0  -0.478    2.3009  -2.7594  -0.1124
 98N  N15  N  NH1   0  -0.629    2.9468  -1.5856   1.7061
 98N  N18  N  N     0  -0.404    4.9663  -0.5605   0.2250
 98N  S23  S  S     0   1.209    8.4394   0.4767  -1.4416
 98N  O26  O  OS    0  -0.667    9.5562  -0.4375  -1.6723
 98N  O27  O  OS    0  -0.667    7.7602   1.0620  -2.5961
 98N  C31  C  CH2   0  -0.442   -7.3548  -0.3393   0.4588
 98N  C32  C  CH1   0  -0.485   -8.4038   0.0863  -0.5720
 98N  C33  C  CH2   0  -0.445   -7.8579  -0.0823  -1.9928
 98N  C34  C  CH2   0  -0.419   -6.5704   0.7146  -2.1686
 98N  C35  C  CT    0   1.045   -9.7072  -0.6501  -0.3827
 98N  F36  F  F     0  -0.317  -10.2258  -0.4650   0.8431
 98N  F37  F  F     0  -0.317  -10.6502  -0.2521  -1.2536
 98N  F38  F  F     0  -0.318   -9.5820  -1.9787  -0.5429
 98N  H1   H  HCH1  0   0.227   -3.5635   3.1349   0.6062
 98N  H2   H  HCH3  0   0.216   -1.7209   1.7693   2.6256
 98N  H3   H  HCH3  0   0.225   -3.1222   2.7737   2.9797
 98N  H4   H  HCH3  0   0.235   -3.3392   1.2166   2.1819
 98N  H5   H  HCH3  0   0.220   -1.5623   4.4710  -0.0288
 98N  H6   H  HCH3  0   0.224   -2.0408   4.7324   1.6449
 98N  H7   H  HCH3  0   0.229   -0.6452   3.7191   1.2745
 98N  H8   H  HCH2  0   0.283    4.1485  -3.2735   1.5696
 98N  H9   H  HCH2  0   0.294    4.5150  -2.1949   2.8941
 98N  H10  H  HCR6  0   0.289    5.5834   0.8454  -1.1383
 98N  H11  H  HCR6  0   0.298    8.6273  -1.7694   0.4103
 98N  H12  H  HCR6  0   0.285    6.8570  -2.8693   1.7568
 98N  H13  H  HCH2  0   0.301    9.3847   1.3503   0.5288
 98N  H14  H  HCH2  0   0.300    8.1217   2.4007  -0.1298
 98N  H15  H  HCH3  0   0.251   10.9478   2.0511  -1.3162
 98N  H16  H  HCH3  0   0.250    9.6806   3.0746  -2.0133
 98N  H17  H  HCH3  0   0.268   10.3584   3.4557  -0.4364
 98N  H18  H  HCH2  0   0.204   -3.9323   1.1099  -2.3887
 98N  H19  H  HCH2  0   0.228   -4.5068   2.2068  -1.1347
 98N  H20  H  HCH1  0   0.225   -5.2615  -0.7350  -1.3183
 98N  H21  H  HCH2  0   0.248   -5.3214   0.1265   0.9952
 98N  H22  H  HCH2  0   0.209   -6.2581   1.5133   0.4760
 98N  H23  H  HCR6  0   0.263    2.1383   0.8968   1.0305
 98N  H24  H  HCR6  0   0.269   -0.3518  -2.3597  -0.2526
 98N  H25  H  HCH2  0   0.222   -2.5563  -0.7295  -1.8241
 98N  H26  H  HCH2  0   0.247   -3.1365  -1.3389  -0.2754
 98N  H28  H  HCR5  0   0.235   -1.9544   2.3796  -1.1337
 98N  H29  H  HNH1  0   0.410    2.7700  -0.7839   2.2887
 98N  H30  H  HCH2  0   0.230   -7.1407  -1.4074   0.3511
 98N  H31  H  HCH2  0   0.246   -7.7264  -0.1883   1.4740
 98N  H32  H  HCH1  0   0.273   -8.6275   1.1486  -0.4133
 98N  H33  H  HCH2  0   0.231   -7.6546  -1.1401  -2.1865
 98N  H34  H  HCH2  0   0.248   -8.5927   0.2435  -2.7312
 98N  H35  H  HCH2  0   0.216   -6.7897   1.7847  -2.0718
 98N  H36  H  HCH2  0   0.236   -6.1887   0.5648  -3.1819

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
 98N  C12  C11  single    1.523  0.020  1.523
 98N  F37  C35  single    1.344  0.020  1.344
 98N  C11  C10  single    1.537  0.020  1.537
 98N  C11  C13  single    1.525  0.020  1.525
 98N  F36  C35  single    1.344  0.020  1.344
 98N  C32  C35  single    1.509  0.020  1.509
 98N  C32  C33  single    1.531  0.020  1.531
 98N  C32  C31  single    1.531  0.020  1.531
 98N  C35  F38  single    1.344  0.020  1.344
 98N  C10  N9   single    1.461  0.020  1.461
 98N  C10  C2   single    1.503  0.020  1.503
 98N  C28  C29  single    1.525  0.020  1.525
 98N  C28  N9   single    1.442  0.020  1.442
 98N  C34  C33  single    1.524  0.020  1.524
 98N  C34  C29  single    1.526  0.020  1.526
 98N  C30  C31  single    1.524  0.020  1.524
 98N  C30  C29  single    1.525  0.020  1.525
 98N  N9   C8   single    1.455  0.020  1.455
 98N  N3   C2   aromatic  1.321  0.020  1.321
 98N  N3   C4   aromatic  1.329  0.020  1.329
 98N  C2   C1   aromatic  1.390  0.020  1.390
 98N  C4   C5   aromatic  1.392  0.020  1.392
 98N  C8   C1   single    1.491  0.020  1.491
 98N  C1   C6   aromatic  1.377  0.020  1.377
 98N  C5   C6   aromatic  1.395  0.020  1.395
 98N  C5   C7   single    1.490  0.020  1.490
 98N  N15  C7   single    1.346  0.020  1.346
 98N  N15  C16  single    1.433  0.020  1.433
 98N  C7   O14  double    1.222  0.020  1.222
 98N  C22  C21  aromatic  1.379  0.020  1.379
 98N  C22  C17  aromatic  1.394  0.020  1.394
 98N  C16  C17  single    1.513  0.020  1.513
 98N  C21  C20  aromatic  1.390  0.020  1.390
 98N  C17  N18  aromatic  1.325  0.020  1.325
 98N  O27  S23  double    1.462  0.020  1.462
 98N  C20  S23  single    1.770  0.020  1.770
 98N  C20  C19  aromatic  1.385  0.020  1.385
 98N  N18  C19  aromatic  1.325  0.020  1.325
 98N  C25  C24  single    1.519  0.020  1.519
 98N  S23  C24  single    1.791  0.020  1.791
 98N  S23  O26  double    1.462  0.020  1.462
 98N  C11  H1   single    0.970  0.020  1.090
 98N  C12  H2   single    0.970  0.020  1.090
 98N  C12  H3   single    0.970  0.020  1.090
 98N  C12  H4   single    0.970  0.020  1.090
 98N  C13  H5   single    0.970  0.020  1.090
 98N  C13  H6   single    0.970  0.020  1.090
 98N  C13  H7   single    0.970  0.020  1.090
 98N  C16  H8   single    0.970  0.020  1.090
 98N  C16  H9   single    0.970  0.020  1.090
 98N  C19  H10  single    0.930  0.020  1.080
 98N  C21  H11  single    0.930  0.020  1.080
 98N  C22  H12  single    0.930  0.020  1.080
 98N  C24  H13  single    0.970  0.020  1.090
 98N  C24  H14  single    0.970  0.020  1.090
 98N  C25  H15  single    0.970  0.020  1.090
 98N  C25  H16  single    0.970  0.020  1.090
 98N  C25  H17  single    0.970  0.020  1.090
 98N  C28  H18  single    0.970  0.020  1.090
 98N  C28  H19  single    0.970  0.020  1.090
 98N  C29  H20  single    0.970  0.020  1.090
 98N  C30  H21  single    0.970  0.020  1.090
 98N  C30  H22  single    0.970  0.020  1.090
 98N  C4   H23  single    0.930  0.020  1.080
 98N  C6   H24  single    0.930  0.020  1.080
 98N  C8   H25  single    0.970  0.020  1.090
 98N  C8   H26  single    0.970  0.020  1.090
 98N  C10  H28  single    0.970  0.020  1.090
 98N  N15  H29  single    0.860  0.020  1.020
 98N  C31  H30  single    0.970  0.020  1.090
 98N  C31  H31  single    0.970  0.020  1.090
 98N  C32  H32  single    0.970  0.020  1.090
 98N  C33  H33  single    0.970  0.020  1.090
 98N  C33  H34  single    0.970  0.020  1.090
 98N  C34  H35  single    0.970  0.020  1.090
 98N  C34  H36  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
 98N  C8   C1   C6   131.27  3.000
 98N  C6   C1   C2   119.15  3.000
 98N  C8   C1   C2   109.53  3.000
 98N  C10  C2   N3   125.77  3.000
 98N  N3   C2   C1   124.03  3.000
 98N  C10  C2   C1   110.18  3.000
 98N  H1   C11  C10  105.59  3.000
 98N  H1   C11  C13  107.17  3.000
 98N  C10  C11  C13  112.06  3.000
 98N  H1   C11  C12  107.62  3.000
 98N  C13  C11  C12  111.84  3.000
 98N  C10  C11  C12  112.13  3.000
 98N  H4   C12  H3   107.84  3.000
 98N  H4   C12  H2   108.12  3.000
 98N  H3   C12  H2   107.45  3.000
 98N  H4   C12  C11  110.94  3.000
 98N  H3   C12  C11  110.60  3.000
 98N  H2   C12  C11  111.74  3.000
 98N  H7   C13  H6   107.99  3.000
 98N  H7   C13  H5   107.75  3.000
 98N  H6   C13  H5   107.46  3.000
 98N  H7   C13  C11  111.61  3.000
 98N  H6   C13  C11  110.52  3.000
 98N  H5   C13  C11  111.34  3.000
 98N  H9   C16  H8   106.40  3.000
 98N  H9   C16  N15  108.63  3.000
 98N  H8   C16  N15  109.97  3.000
 98N  H9   C16  C17  109.08  3.000
 98N  H8   C16  C17  109.20  3.000
 98N  N15  C16  C17  113.32  3.000
 98N  N18  C17  C22  122.57  3.000
 98N  N18  C17  C16  117.97  3.000
 98N  C22  C17  C16  119.45  3.000
 98N  H10  C19  N18  116.55  3.000
 98N  H10  C19  C20  121.12  3.000
 98N  N18  C19  C20  122.33  3.000
 98N  S23  C20  C21  120.54  3.000
 98N  S23  C20  C19  120.05  3.000
 98N  C21  C20  C19  119.40  3.000
 98N  H11  C21  C22  120.64  3.000
 98N  H11  C21  C20  121.50  3.000
 98N  C22  C21  C20  117.86  3.000
 98N  H12  C22  C21  120.60  3.000
 98N  H12  C22  C17  120.39  3.000
 98N  C21  C22  C17  119.01  3.000
 98N  H14  C24  H13  108.46  3.000
 98N  H14  C24  S23  106.74  3.000
 98N  H13  C24  S23  106.99  3.000
 98N  H14  C24  C25  111.93  3.000
 98N  H13  C24  C25  111.98  3.000
 98N  S23  C24  C25  110.49  3.000
 98N  H17  C25  H16  107.68  3.000
 98N  H17  C25  H15  107.79  3.000
 98N  H16  C25  H15  108.94  3.000
 98N  H17  C25  C24  108.77  3.000
 98N  H16  C25  C24  111.77  3.000
 98N  H15  C25  C24  111.73  3.000
 98N  H19  C28  H18  106.49  3.000
 98N  H19  C28  N9   108.48  3.000
 98N  H18  C28  N9   111.21  3.000
 98N  H19  C28  C29  108.14  3.000
 98N  H18  C28  C29  109.29  3.000
 98N  N9   C28  C29  112.97  3.000
 98N  H20  C29  C34  107.38  3.000
 98N  H20  C29  C30  108.22  3.000
 98N  C34  C29  C30  110.23  3.000
 98N  H20  C29  C28  108.87  3.000
 98N  C30  C29  C28  111.59  3.000
 98N  C34  C29  C28  110.42  3.000
 98N  H22  C30  H21  106.44  3.000
 98N  H22  C30  C31  109.39  3.000
 98N  H21  C30  C31  109.82  3.000
 98N  H22  C30  C29  108.79  3.000
 98N  H21  C30  C29  109.95  3.000
 98N  C31  C30  C29  112.28  3.000
 98N  C4   N3   C2   116.82  3.000
 98N  H23  C4   C5   120.30  3.000
 98N  H23  C4   N3   115.90  3.000
 98N  C5   C4   N3   123.77  3.000
 98N  C7   C5   C6   119.65  3.000
 98N  C7   C5   C4   121.59  3.000
 98N  C6   C5   C4   118.61  3.000
 98N  H24  C6   C5   120.75  3.000
 98N  H24  C6   C1   121.70  3.000
 98N  C5   C6   C1   117.54  3.000
 98N  N15  C7   O14  123.18  3.000
 98N  O14  C7   C5   121.11  3.000
 98N  N15  C7   C5   115.71  3.000
 98N  H26  C8   H25  106.70  3.000
 98N  H26  C8   N9   111.99  3.000
 98N  H25  C8   N9   112.48  3.000
 98N  H26  C8   C1   112.75  3.000
 98N  H25  C8   C1   109.93  3.000
 98N  N9   C8   C1   103.09  3.000
 98N  C10  N9   C8   111.19  3.000
 98N  C8   N9   C28  114.51  3.000
 98N  C10  N9   C28  115.59  3.000
 98N  H28  C10  N9   111.60  3.000
 98N  H28  C10  C11  107.74  3.000
 98N  N9   C10  C11  111.50  3.000
 98N  H28  C10  C2   108.08  3.000
 98N  N9   C10  C2   102.20  3.000
 98N  C11  C10  C2   115.69  3.000
 98N  H29  N15  C7   119.15  3.000
 98N  H29  N15  C16  116.99  3.000
 98N  C7   N15  C16  121.96  3.000
 98N  C19  N18  C17  118.82  3.000
 98N  O27  S23  O26  118.74  3.000
 98N  O26  S23  C24  108.57  3.000
 98N  O27  S23  C24  108.33  3.000
 98N  O26  S23  C20  108.10  3.000
 98N  C24  S23  C20  103.97  3.000
 98N  O27  S23  C20  108.15  3.000
 98N  H31  C31  H30  107.05  3.000
 98N  H31  C31  C32  110.76  3.000
 98N  H30  C31  C32  109.81  3.000
 98N  H31  C31  C30  109.36  3.000
 98N  H30  C31  C30  109.26  3.000
 98N  C32  C31  C30  110.52  3.000
 98N  H32  C32  C35  106.16  3.000
 98N  H32  C32  C33  108.27  3.000
 98N  C35  C32  C33  111.76  3.000
 98N  H32  C32  C31  108.14  3.000
 98N  C33  C32  C31  110.48  3.000
 98N  C35  C32  C31  111.81  3.000
 98N  H34  C33  H33  107.08  3.000
 98N  H34  C33  C34  109.55  3.000
 98N  H33  C33  C34  109.14  3.000
 98N  H34  C33  C32  110.79  3.000
 98N  H33  C33  C32  109.69  3.000
 98N  C34  C33  C32  110.52  3.000
 98N  H36  C34  H35  106.58  3.000
 98N  H36  C34  C33  109.28  3.000
 98N  H35  C34  C33  109.33  3.000
 98N  H36  C34  C29  110.14  3.000
 98N  H35  C34  C29  109.36  3.000
 98N  C33  C34  C29  112.01  3.000
 98N  F38  C35  F37  106.31  3.000
 98N  F38  C35  F36  106.31  3.000
 98N  F37  C35  F36  106.23  3.000
 98N  F38  C35  C32  112.77  3.000
 98N  F36  C35  C32  112.37  3.000
 98N  F37  C35  C32  112.35  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
 98N  CONST_01  C4   N3   C2   C1     0.00   0.0  0
 98N  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 98N  CONST_03  C5   C4   N3   C2     0.00   0.0  0
 98N  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 98N  CONST_05  C20  C21  C22  C17    0.00   0.0  0
 98N  CONST_06  C20  C19  N18  C17    0.00   0.0  0
 98N  CONST_07  C22  C21  C20  C19    0.00   0.0  0
 98N  CONST_08  C22  C17  N18  C19    0.00   0.0  0
 98N  CONST_09  N18  C17  C22  C21    0.00   0.0  0
 98N  CONST_10  N18  C19  C20  C21    0.00   0.0  0
 98N  CONST_11  C6   C1   C2   N3     0.00   0.0  0
 98N  CONST_12  C6   C5   C4   N3     0.00   0.0  0
 98N  CONST_13  C7   C5   C6   C1   180.00   0.0  0
 98N  CONST_14  C21  C22  C17  C16  180.00   0.0  0
 98N  CONST_15  C19  N18  C17  C16  180.00   0.0  0
 98N  CONST_16  S23  C20  C21  C22  180.00   0.0  0
 98N  CONST_17  C7   C5   C4   N3   180.00   0.0  0
 98N  CONST_18  S23  C20  C19  N18  180.00   0.0  0
 98N  CONST_19  H23  C4   N3   C2   180.00   0.0  0
 98N  CONST_20  H24  C6   C1   C2   180.00   0.0  0
 98N  CONST_21  H11  C21  C22  C17  180.00   0.0  0
 98N  CONST_22  H10  C19  N18  C17  180.00   0.0  0
 98N  CONST_23  H12  C22  C21  C20  180.00   0.0  0
 98N  CONST_24  C5   C7   N15  C16  180.00   0.0  0
 98N  CONST_25  H29  N15  C7   C5     0.00   0.0  0
 98N  Var_01    C10  N9   C8   C1    19.76  30.0  1
 98N  Var_02    N9   C8   C1   C2   -12.51  30.0  1
 98N  Var_03    C32  C33  C34  C29   56.60  30.0  1
 98N  Var_04    C32  C31  C30  C29  -56.17  30.0  1
 98N  Var_05    O27  S23  C20  C19  -26.04  30.0  2
 98N  Var_06    N15  C16  C17  C22  176.55  30.0  1
 98N  Var_07    N15  C7   C5   C4    39.12  30.0  2
 98N  Var_08    C7   N15  C16  C17   79.74  30.0  1
 98N  Var_09    C25  C24  S23  C20  179.91  30.0  3
 98N  Var_10    H2   C12  C11  C10   68.46  30.0  3
 98N  Var_11    H5   C13  C11  C10   52.90  30.0  3
 98N  Var_12    H15  C25  C24  S23  -62.87  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
 98N  chir_01  C29  C28  C34  C30  positiv
 98N  chir_02  C10  N9   C11  C2   negativ
 98N  chir_03  C32  C35  C33  C31  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
 98N  plan-1  C16  0.020
 98N  plan-1  C17  0.020
 98N  plan-1  C19  0.020
 98N  plan-1  C20  0.020
 98N  plan-1  C21  0.020
 98N  plan-1  C22  0.020
 98N  plan-1  N18  0.020
 98N  plan-1  S23  0.020
 98N  plan-1  H10  0.020
 98N  plan-1  H11  0.020
 98N  plan-1  H12  0.020
 98N  plan-2  C1   0.020
 98N  plan-2  C2   0.020
 98N  plan-2  N3   0.020
 98N  plan-2  C4   0.020
 98N  plan-2  C5   0.020
 98N  plan-2  C6   0.020
 98N  plan-2  C7   0.020
 98N  plan-2  C8   0.020
 98N  plan-2  C10  0.020
 98N  plan-2  H23  0.020
 98N  plan-2  H24  0.020
 98N  plan-3  C16  0.020
 98N  plan-3  C5   0.020
 98N  plan-3  C7   0.020
 98N  plan-3  O14  0.020
 98N  plan-3  N15  0.020
 98N  plan-3  H29  0.020

