# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 17:52:47 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(F)ccc1c2c(CN(C)Cc3ccccc3)[nH]c4c(N[S](C)(=O)=O)cc(cc24)C(C)C
#
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
 29M  29M  N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide  ligand  68  36  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_29M
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
 29M  C    C  CR6   0   0.164  -3.1489   1.6364   1.2815
 29M  F    F  F     0  -0.317   4.1756   4.6018  -0.3644
 29M  N    N  NR15  0  -0.742  -0.8507  -1.2722  -0.5134
 29M  O    O  O2    0  -0.456  -0.2165   3.1640  -1.4057
 29M  S    S  S     0   1.324  -4.7223  -2.1528  -0.9674
 29M  C1   C  CR16  0  -0.360  -3.7442   0.3752   1.0942
 29M  N1   N  NT    0  -0.392   2.4518  -1.8188  -0.4217
 29M  O1   O  OS    0  -0.653  -5.6958  -1.0758  -0.9367
 29M  C2   C  CR6   0   0.244  -3.0665  -0.6695   0.4991
 29M  N2   N  NC1   0  -0.835  -3.6925  -1.9290   0.3162
 29M  O2   O  OS    0  -0.666  -5.1704  -3.5327  -0.8805
 29M  C3   C  CR56  0   0.332  -1.7504  -0.4426   0.0869
 29M  C4   C  CR5   0   0.319   0.3285  -0.6052  -0.7192
 29M  C5   C  CR5   0  -0.000   0.2008   0.6855  -0.2666
 29M  C6   C  CR56  0   0.121  -1.1284   0.8066   0.2626
 29M  C7   C  CR16  0  -0.469  -1.8458   1.8438   0.8681
 29M  C8   C  CR6   0  -0.127   1.2452   1.7154  -0.3024
 29M  C9   C  CR16  0  -0.288   2.5122   1.4659   0.2131
 29M  C10  C  CR16  0  -0.446   3.5232   2.4194   0.1972
 29M  C11  C  CR6   0   0.546   3.2282   3.6499  -0.3450
 29M  C12  C  CR16  0  -0.548   1.9907   3.9567  -0.8811
 29M  C13  C  CR6   0   0.359   0.9985   2.9797  -0.8714
 29M  C14  C  CH3   0  -0.442  -0.5699   4.4468  -1.8829
 29M  C15  C  CH2   0  -0.377   1.4908  -1.2758  -1.3706
 29M  C16  C  CH3   0  -0.533   1.8813  -2.8755   0.3877
 29M  C17  C  CH2   0  -0.338   3.6533  -2.2496  -1.1173
 29M  C18  C  CR6   0   0.097   4.7800  -2.5688  -0.1720
 29M  C19  C  CR16  0  -0.309   5.3677  -3.8285  -0.1560
 29M  C20  C  CR16  0  -0.241   6.4169  -4.1143   0.7107
 29M  C21  C  CR16  0  -0.269   6.8878  -3.1379   1.5763
 29M  C22  C  CR16  0  -0.242   6.3051  -1.8751   1.5695
 29M  C23  C  CR16  0  -0.289   5.2603  -1.5953   0.7023
 29M  C24  C  CH3   0  -0.805  -3.7412  -1.9580  -2.4386
 29M  C25  C  CH1   0  -0.328  -3.9324   2.7538   1.9321
 29M  C26  C  CH3   0  -0.643  -5.1665   3.1255   1.1103
 29M  C27  C  CH3   0  -0.643  -4.3155   2.4146   3.3725
 29M  H1   H  HNR5  0   0.402  -1.0031  -2.2370  -0.7568
 29M  H2   H  HCR6  0   0.247  -4.7585   0.2011   1.4294
 29M  H4   H  HNC1  0   0.418  -3.1369  -2.7519   0.5241
 29M  H5   H  HCR6  0   0.232  -1.3869   2.8124   1.0236
 29M  H6   H  HCR6  0   0.269   2.7111   0.4878   0.6328
 29M  H7   H  HCR6  0   0.270   4.5023   2.2089   0.6063
 29M  H8   H  HCR6  0   0.298   1.8286   4.9381  -1.3068
 29M  H9   H  HCH3  0   0.232   0.0391   4.7469  -2.7394
 29M  H10  H  HCH3  0   0.263  -1.6080   4.3818  -2.1985
 29M  H11  H  HCH3  0   0.232  -0.4834   5.2075  -1.1033
 29M  H12  H  HCH2  0   0.262   2.0067  -0.5365  -1.9880
 29M  H13  H  HCH2  0   0.230   1.1163  -2.0516  -2.0598
 29M  H14  H  HCH3  0   0.196   1.4914  -3.7149  -0.2098
 29M  H15  H  HCH3  0   0.248   2.6322  -3.2729   1.0694
 29M  H16  H  HCH3  0   0.243   1.0667  -2.4890   0.9997
 29M  H17  H  HCH2  0   0.216   3.4666  -3.1170  -1.7718
 29M  H18  H  HCH2  0   0.251   3.9629  -1.4316  -1.7745
 29M  H19  H  HCR6  0   0.249   4.9995  -4.5966  -0.8265
 29M  H20  H  HCR6  0   0.254   6.8613  -5.1014   0.7110
 29M  H21  H  HCR6  0   0.255   7.7043  -3.3555   2.2527
 29M  H22  H  HCR6  0   0.254   6.6690  -1.1076   2.2406
 29M  H23  H  HCR6  0   0.249   4.8137  -0.6083   0.7004
 29M  H24  H  HCH3  0   0.291  -2.9740  -2.7281  -2.4670
 29M  H25  H  HCH3  0   0.314  -4.4032  -2.0625  -3.2969
 29M  H26  H  HCH3  0   0.293  -3.2897  -0.9681  -2.4457
 29M  H27  H  HCH1  0   0.238  -3.2769   3.6301   1.9607
 29M  H28  H  HCH3  0   0.228  -5.6741   3.9890   1.5441
 29M  H29  H  HCH3  0   0.229  -4.8985   3.3753   0.0831
 29M  H30  H  HCH3  0   0.218  -5.8864   2.3050   1.0773
 29M  H31  H  HCH3  0   0.230  -3.4380   2.1547   3.9658
 29M  H32  H  HCH3  0   0.229  -4.8040   3.2645   3.8519
 29M  H33  H  HCH3  0   0.218  -5.0093   1.5723   3.4156

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
 29M  F    C11  single    1.343  0.020  1.343
 29M  C10  C11  aromatic  1.377  0.020  1.377
 29M  C10  C9   aromatic  1.390  0.020  1.390
 29M  C11  C12  aromatic  1.383  0.020  1.383
 29M  C9   C8   aromatic  1.390  0.020  1.390
 29M  C12  C13  aromatic  1.393  0.020  1.393
 29M  C26  C25  single    1.529  0.020  1.529
 29M  C8   C13  aromatic  1.408  0.020  1.408
 29M  C8   C5   single    1.467  0.020  1.467
 29M  C25  C27  single    1.529  0.020  1.529
 29M  C25  C    single    1.512  0.020  1.512
 29M  C13  O    single    1.340  0.020  1.340
 29M  C7   C    aromatic  1.383  0.020  1.383
 29M  C7   C6   aromatic  1.399  0.020  1.399
 29M  C    C1   aromatic  1.407  0.020  1.407
 29M  C5   C6   aromatic  1.436  0.020  1.436
 29M  C5   C4   aromatic  1.374  0.020  1.374
 29M  C23  C22  aromatic  1.386  0.020  1.386
 29M  C23  C18  aromatic  1.394  0.020  1.394
 29M  C6   C3   aromatic  1.407  0.020  1.407
 29M  C22  C21  aromatic  1.391  0.020  1.391
 29M  C17  C18  single    1.505  0.020  1.505
 29M  C17  N1   single    1.454  0.020  1.454
 29M  O    C14  single    1.414  0.020  1.414
 29M  C18  C19  aromatic  1.390  0.020  1.390
 29M  C4   C15  single    1.492  0.020  1.492
 29M  C4   N    aromatic  1.370  0.020  1.370
 29M  C1   C2   aromatic  1.380  0.020  1.380
 29M  C3   C2   aromatic  1.398  0.020  1.398
 29M  C3   N    aromatic  1.363  0.020  1.363
 29M  C15  N1   single    1.456  0.020  1.456
 29M  C21  C20  aromatic  1.387  0.020  1.387
 29M  N1   C16  single    1.448  0.020  1.448
 29M  C2   N2   single    1.418  0.020  1.418
 29M  O2   S    double    1.453  0.020  1.453
 29M  C19  C20  aromatic  1.391  0.020  1.391
 29M  C24  S    single    1.779  0.020  1.779
 29M  S    N2   single    1.661  0.020  1.661
 29M  S    O1   double    1.452  0.020  1.452
 29M  N    H1   single    0.860  0.020  1.020
 29M  C1   H2   single    0.930  0.020  1.080
 29M  N2   H4   single    0.890  0.020  1.040
 29M  C7   H5   single    0.930  0.020  1.080
 29M  C9   H6   single    0.930  0.020  1.080
 29M  C10  H7   single    0.930  0.020  1.080
 29M  C12  H8   single    0.930  0.020  1.080
 29M  C14  H9   single    0.970  0.020  1.090
 29M  C14  H10  single    0.970  0.020  1.090
 29M  C14  H11  single    0.970  0.020  1.090
 29M  C15  H12  single    0.970  0.020  1.090
 29M  C15  H13  single    0.970  0.020  1.090
 29M  C16  H14  single    0.970  0.020  1.090
 29M  C16  H15  single    0.970  0.020  1.090
 29M  C16  H16  single    0.970  0.020  1.090
 29M  C17  H17  single    0.970  0.020  1.090
 29M  C17  H18  single    0.970  0.020  1.090
 29M  C19  H19  single    0.930  0.020  1.080
 29M  C20  H20  single    0.930  0.020  1.080
 29M  C21  H21  single    0.930  0.020  1.080
 29M  C22  H22  single    0.930  0.020  1.080
 29M  C23  H23  single    0.930  0.020  1.080
 29M  C24  H24  single    0.970  0.020  1.090
 29M  C24  H25  single    0.970  0.020  1.090
 29M  C24  H26  single    0.970  0.020  1.090
 29M  C25  H27  single    0.970  0.020  1.090
 29M  C26  H28  single    0.970  0.020  1.090
 29M  C26  H29  single    0.970  0.020  1.090
 29M  C26  H30  single    0.970  0.020  1.090
 29M  C27  H31  single    0.970  0.020  1.090
 29M  C27  H32  single    0.970  0.020  1.090
 29M  C27  H33  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
 29M  C25  C    C7   120.41  3.000
 29M  C7   C    C1   119.56  3.000
 29M  C25  C    C1   120.03  3.000
 29M  H1   N    C4   124.08  3.000
 29M  H1   N    C3   126.15  3.000
 29M  C4   N    C3   109.75  3.000
 29M  C14  O    C13  119.09  3.000
 29M  C24  S    O2   108.87  3.000
 29M  C24  S    N2   106.41  3.000
 29M  O2   S    N2   105.84  3.000
 29M  N2   S    O1   107.43  3.000
 29M  C24  S    O1   107.82  3.000
 29M  O2   S    O1   119.75  3.000
 29M  H2   C1   C2   118.16  3.000
 29M  H2   C1   C    119.96  3.000
 29M  C2   C1   C    121.88  3.000
 29M  C17  N1   C16  112.14  3.000
 29M  C16  N1   C15  112.11  3.000
 29M  C17  N1   C15  110.14  3.000
 29M  C3   C2   N2   121.45  3.000
 29M  N2   C2   C1   120.74  3.000
 29M  C3   C2   C1   117.82  3.000
 29M  H4   N2   C2   116.89  3.000
 29M  H4   N2   S    112.87  3.000
 29M  C2   N2   S    119.54  3.000
 29M  C6   C3   C2   121.58  3.000
 29M  C2   C3   N    130.74  3.000
 29M  C6   C3   N    107.68  3.000
 29M  C15  C4   C5   129.69  3.000
 29M  C15  C4   N    121.15  3.000
 29M  C5   C4   N    109.14  3.000
 29M  C8   C5   C6   127.50  3.000
 29M  C6   C5   C4   106.66  3.000
 29M  C8   C5   C4   125.83  3.000
 29M  C7   C6   C5   134.17  3.000
 29M  C5   C6   C3   106.76  3.000
 29M  C7   C6   C3   119.06  3.000
 29M  H5   C7   C6   120.52  3.000
 29M  H5   C7   C    119.38  3.000
 29M  C6   C7   C    120.10  3.000
 29M  C13  C8   C9   118.07  3.000
 29M  C13  C8   C5   121.02  3.000
 29M  C9   C8   C5   120.90  3.000
 29M  H6   C9   C10  119.38  3.000
 29M  H6   C9   C8   118.24  3.000
 29M  C10  C9   C8   122.38  3.000
 29M  H7   C10  C11  121.12  3.000
 29M  H7   C10  C9   121.37  3.000
 29M  C11  C10  C9   117.51  3.000
 29M  C12  C11  C10  122.87  3.000
 29M  C12  C11  F    117.92  3.000
 29M  C10  C11  F    119.22  3.000
 29M  H8   C12  C13  122.17  3.000
 29M  H8   C12  C11  119.20  3.000
 29M  C13  C12  C11  118.63  3.000
 29M  C12  C13  C8   120.52  3.000
 29M  C8   C13  O    116.32  3.000
 29M  C12  C13  O    123.15  3.000
 29M  H11  C14  H10  108.93  3.000
 29M  H11  C14  H9   108.90  3.000
 29M  H10  C14  H9   108.73  3.000
 29M  H11  C14  O    111.78  3.000
 29M  H10  C14  O    106.41  3.000
 29M  H9   C14  O    111.99  3.000
 29M  H13  C15  H12  106.45  3.000
 29M  H13  C15  C4   108.93  3.000
 29M  H12  C15  C4   108.08  3.000
 29M  H13  C15  N1   111.66  3.000
 29M  H12  C15  N1   108.00  3.000
 29M  C4   C15  N1   113.42  3.000
 29M  H16  C16  H15  107.05  3.000
 29M  H16  C16  H14  108.08  3.000
 29M  H15  C16  H14  107.78  3.000
 29M  H16  C16  N1   110.46  3.000
 29M  H15  C16  N1   110.14  3.000
 29M  H14  C16  N1   113.10  3.000
 29M  H18  C17  H17  106.23  3.000
 29M  H18  C17  C18  108.91  3.000
 29M  H17  C17  C18  109.43  3.000
 29M  H18  C17  N1   107.45  3.000
 29M  H17  C17  N1   112.17  3.000
 29M  C18  C17  N1   112.40  3.000
 29M  C23  C18  C19  118.68  3.000
 29M  C19  C18  C17  121.06  3.000
 29M  C23  C18  C17  120.25  3.000
 29M  H19  C19  C20  119.74  3.000
 29M  H19  C19  C18  119.43  3.000
 29M  C20  C19  C18  120.83  3.000
 29M  H20  C20  C21  120.15  3.000
 29M  H20  C20  C19  119.83  3.000
 29M  C21  C20  C19  120.02  3.000
 29M  H21  C21  C22  120.11  3.000
 29M  H21  C21  C20  120.30  3.000
 29M  C22  C21  C20  119.59  3.000
 29M  H22  C22  C23  119.87  3.000
 29M  H22  C22  C21  119.99  3.000
 29M  C23  C22  C21  120.13  3.000
 29M  H23  C23  C22  119.71  3.000
 29M  H23  C23  C18  119.55  3.000
 29M  C22  C23  C18  120.74  3.000
 29M  H26  C24  H25  109.54  3.000
 29M  H26  C24  H24  110.57  3.000
 29M  H25  C24  H24  109.91  3.000
 29M  H26  C24  S    109.50  3.000
 29M  H25  C24  S    107.82  3.000
 29M  H24  C24  S    109.46  3.000
 29M  H27  C25  C27  107.64  3.000
 29M  H27  C25  C26  107.63  3.000
 29M  C27  C25  C26  110.99  3.000
 29M  H27  C25  C    107.01  3.000
 29M  C27  C25  C    111.80  3.000
 29M  C26  C25  C    111.52  3.000
 29M  H30  C26  H29  107.79  3.000
 29M  H30  C26  H28  107.45  3.000
 29M  H29  C26  H28  107.90  3.000
 29M  H30  C26  C25  111.46  3.000
 29M  H29  C26  C25  111.33  3.000
 29M  H28  C26  C25  110.74  3.000
 29M  H33  C27  H32  107.40  3.000
 29M  H33  C27  H31  107.81  3.000
 29M  H32  C27  H31  107.86  3.000
 29M  H33  C27  C25  111.57  3.000
 29M  H32  C27  C25  110.69  3.000
 29M  H31  C27  C25  111.33  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
 29M  CONST_01  C5   C6   C7   C     180.00   0.0  0
 29M  CONST_02  C3   C6   C7   C       0.00   0.0  0
 29M  CONST_03  C3   C2   C1   C       0.00   0.0  0
 29M  CONST_04  C8   C5   C4   N     180.00   0.0  0
 29M  CONST_05  C6   C5   C4   N       0.00   0.0  0
 29M  CONST_06  C7   C6   C3   N     180.00   0.0  0
 29M  CONST_07  C5   C6   C3   N       0.00   0.0  0
 29M  CONST_08  C1   C2   C3   N     180.00   0.0  0
 29M  CONST_09  C6   C7   C    C1      0.00   0.0  0
 29M  CONST_10  C6   C3   C2   C1      0.00   0.0  0
 29M  CONST_11  C7   C    C1   C2      0.00   0.0  0
 29M  CONST_12  C7   C6   C3   C2      0.00   0.0  0
 29M  CONST_13  C5   C6   C3   C2    180.00   0.0  0
 29M  CONST_14  C4   N    C3   C2    180.00   0.0  0
 29M  CONST_15  C8   C5   C6   C3    180.00   0.0  0
 29M  CONST_16  C4   C5   C6   C3      0.00   0.0  0
 29M  CONST_17  C5   C4   N    C3      0.00   0.0  0
 29M  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 29M  CONST_21  C6   C3   N    C4      0.00   0.0  0
 29M  CONST_22  C10  C9   C8   C5    180.00   0.0  0
 29M  CONST_23  C12  C13  C8   C5    180.00   0.0  0
 29M  CONST_26  C8   C5   C6   C7      0.00   0.0  0
 29M  CONST_27  C11  C10  C9   C8      0.00   0.0  0
 29M  CONST_28  C11  C12  C13  C8      0.00   0.0  0
 29M  CONST_29  C12  C11  C10  C9      0.00   0.0  0
 29M  CONST_30  C12  C13  C8   C9      0.00   0.0  0
 29M  CONST_31  C13  C12  C11  C10     0.00   0.0  0
 29M  CONST_32  C13  C8   C9   C10     0.00   0.0  0
 29M  CONST_33  C21  C22  C23  C18     0.00   0.0  0
 29M  CONST_34  C21  C20  C19  C18     0.00   0.0  0
 29M  CONST_35  C22  C23  C18  C19     0.00   0.0  0
 29M  CONST_36  C22  C21  C20  C19     0.00   0.0  0
 29M  CONST_37  C23  C22  C21  C20     0.00   0.0  0
 29M  CONST_38  C23  C18  C19  C20     0.00   0.0  0
 29M  CONST_39  N2   C2   C1   C     180.00   0.0  0
 29M  CONST_40  C9   C10  C11  F     180.00   0.0  0
 29M  CONST_41  C13  C12  C11  F     180.00   0.0  0
 29M  CONST_42  N2   C2   C3   N       0.00   0.0  0
 29M  CONST_43  C11  C12  C13  O     180.00   0.0  0
 29M  CONST_44  C9   C8   C13  O     180.00   0.0  0
 29M  CONST_45  C5   C8   C13  O       0.00   0.0  0
 29M  CONST_46  C25  C    C1   C2    180.00   0.0  0
 29M  CONST_47  C6   C3   C2   N2    180.00   0.0  0
 29M  CONST_48  C15  C4   N    C3    180.00   0.0  0
 29M  CONST_49  C25  C    C7   C6    180.00   0.0  0
 29M  CONST_50  C15  C4   C5   C6    180.00   0.0  0
 29M  CONST_51  C15  C4   C5   C8      0.00   0.0  0
 29M  CONST_52  C22  C23  C18  C17   180.00   0.0  0
 29M  CONST_53  C20  C19  C18  C17   180.00   0.0  0
 29M  CONST_54  H5   C7   C    C1    180.00   0.0  0
 29M  CONST_55  H1   N    C3   C2      0.00   0.0  0
 29M  CONST_56  H2   C1   C2   C3    180.00   0.0  0
 29M  CONST_57  H6   C9   C8   C5      0.00   0.0  0
 29M  CONST_58  H7   C10  C9   C8    180.00   0.0  0
 29M  CONST_59  H8   C12  C13  C8    180.00   0.0  0
 29M  CONST_60  H22  C22  C23  C18   180.00   0.0  0
 29M  CONST_61  H20  C20  C19  C18   180.00   0.0  0
 29M  CONST_62  H23  C23  C18  C19   180.00   0.0  0
 29M  CONST_63  H21  C21  C20  C19   180.00   0.0  0
 29M  CONST_64  H19  C19  C20  C21   180.00   0.0  0
 29M  Var_01    N1   C15  C4   N     -96.07  30.0  2
 29M  Var_02    C26  C25  C    C1    -61.95  30.0  2
 29M  Var_03    C23  C18  C17  N1    -58.74  30.0  2
 29M  Var_04    C2   N2   S    O1    -51.82  30.0  3
 29M  Var_05    C17  N1   C15  C4   -170.39  30.0  3
 29M  Var_06    C18  C17  N1   C15   168.86  30.0  2
 29M  Var_07    H28  C26  C25  C    -175.07  30.0  3
 29M  Var_08    H31  C27  C25  C      55.16  30.0  3
 29M  Var_09    H9   C14  O    C13    65.42  30.0  3
 29M  Var_10    H24  C24  S    O1    177.61  30.0  3
 29M  Var_11    H14  C16  N1   C15    58.08  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
 29M  plan-1  F    0.020
 29M  plan-1  O    0.020
 29M  plan-1  C5   0.020
 29M  plan-1  C8   0.020
 29M  plan-1  C9   0.020
 29M  plan-1  C10  0.020
 29M  plan-1  C11  0.020
 29M  plan-1  C12  0.020
 29M  plan-1  C13  0.020
 29M  plan-1  H6   0.020
 29M  plan-1  H7   0.020
 29M  plan-1  H8   0.020
 29M  plan-2  C17  0.020
 29M  plan-2  C18  0.020
 29M  plan-2  C19  0.020
 29M  plan-2  C20  0.020
 29M  plan-2  C21  0.020
 29M  plan-2  C22  0.020
 29M  plan-2  C23  0.020
 29M  plan-2  H19  0.020
 29M  plan-2  H20  0.020
 29M  plan-2  H21  0.020
 29M  plan-2  H22  0.020
 29M  plan-2  H23  0.020
 29M  plan-3  C    0.020
 29M  plan-3  N    0.020
 29M  plan-3  C1   0.020
 29M  plan-3  C2   0.020
 29M  plan-3  N2   0.020
 29M  plan-3  C3   0.020
 29M  plan-3  C4   0.020
 29M  plan-3  C5   0.020
 29M  plan-3  C6   0.020
 29M  plan-3  C7   0.020
 29M  plan-3  C8   0.020
 29M  plan-3  C15  0.020
 29M  plan-3  C25  0.020
 29M  plan-3  H1   0.020
 29M  plan-3  H2   0.020
 29M  plan-3  H5   0.020
 29M  plan-4  S    0.020
 29M  plan-4  C2   0.020
 29M  plan-4  N2   0.020
 29M  plan-4  H4   0.020

