# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 02:00:30 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
#
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
 A6S  A6S  1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine  ligand  63  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A6S
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
 A6S  C1   C  CR16  0  -0.358  -2.6842  -2.7967  -0.8610
 A6S  C2   C  CR16  0  -0.423  -2.4120  -4.1011  -0.4984
 A6S  C3   C  CR6   0   0.520  -1.1944  -4.3957   0.1136
 A6S  O1   O  O2    0  -0.472   8.3017   1.1590  -0.1097
 A6S  C11  C  CR16  0  -0.389   1.8545  -1.5258   1.8638
 A6S  C12  C  CR16  0  -0.070   3.1438  -1.3433   2.3349
 A6S  C13  C  CR6   0   0.233   3.6802   0.1192   0.6689
 A6S  C14  C  CR16  0  -0.412   2.4202  -0.0215   0.0946
 A6S  C15  C  CR6   0   0.092   4.6983   1.0020   0.0579
 A6S  C16  C  CR16  0  -0.390   6.0462   0.7205   0.2397
 A6S  C17  C  CR6   0   0.410   7.0270   1.5292  -0.3338
 A6S  C18  C  CR16  0  -0.388   6.6527   2.6404  -1.0860
 A6S  C19  C  CR16  0  -0.226   5.3021   2.9231  -1.2534
 A6S  C20  C  CR16  0  -0.336   4.3255   2.1189  -0.6942
 A6S  C21  C  CH3   0  -0.437   9.3397   1.9263  -0.6868
 A6S  C22  C  CH2   0  -0.235  -4.9711   1.3798  -1.2419
 A6S  C23  C  CH1   0  -0.264  -6.1810   1.5370  -0.3296
 A6S  C24  C  CH2   0  -0.405  -5.8308   2.2003   1.0015
 A6S  C25  C  CH2   0  -0.432  -7.0617   2.3697   1.8866
 A6S  C26  C  CH2   0  -0.428  -8.1604   3.1492   1.1718
 A6S  C27  C  CH2   0  -0.431  -8.5179   2.4995  -0.1613
 A6S  C28  C  CH2   0  -0.414  -7.2840   2.3213  -1.0403
 A6S  C10  C  CR6   0   0.471   1.4889  -0.8532   0.7038
 A6S  C4   C  CR16  0  -0.461  -0.2306  -3.4553   0.3968
 A6S  C5   C  CR56  0   0.025  -1.7422  -1.8012  -0.5966
 A6S  C6   C  CR56  0   0.377  -0.5349  -2.1417   0.0445
 A6S  C7   C  CR15  0  -0.089  -0.5053   0.0511  -0.4152
 A6S  C8   C  CR5   0   0.019  -1.7001  -0.3927  -0.8766
 A6S  C9   C  CH2   0  -0.377  -2.7777   0.4164  -1.5161
 A6S  F1   F  F     0  -0.320  -0.9458  -5.6766   0.4402
 A6S  N1   N  NR5   0  -0.662   0.2121  -0.9885   0.1531
 A6S  N2   N  NH1   0  -0.594  -3.9003   0.6277  -0.6152
 A6S  N3   N  N     0  -0.431   4.0364  -0.5475   1.7661
 A6S  H1   H  HCR6  0   0.260  -3.6182  -2.5573  -1.3541
 A6S  H2   H  HCR6  0   0.277  -3.1236  -4.8934  -0.6889
 A6S  H3   H  HCR6  0   0.296   1.1638  -2.1549   2.4060
 A6S  H4   H  HCR6  0   0.272   3.4610  -1.8605   3.2332
 A6S  H5   H  HCR6  0   0.290   2.1784   0.4761  -0.8346
 A6S  H6   H  HCR6  0   0.259   6.3450  -0.1426   0.8210
 A6S  H7   H  HCR6  0   0.282   7.3875   3.2906  -1.5408
 A6S  H8   H  HCR6  0   0.263   5.0152   3.7951  -1.8264
 A6S  H9   H  HCR6  0   0.252   3.2832   2.3781  -0.8238
 A6S  H10  H  HCH3  0   0.260  10.2730   1.4471  -0.4019
 A6S  H11  H  HCH3  0   0.229   9.2733   1.9474  -1.7778
 A6S  H12  H  HCH3  0   0.229   9.3442   2.9538  -0.3141
 A6S  H13  H  HCH2  0   0.194  -5.2971   0.9241  -2.1925
 A6S  H14  H  HCH2  0   0.208  -4.5837   2.3729  -1.4994
 A6S  H15  H  HCH1  0   0.207  -6.5748   0.5324  -0.1143
 A6S  H16  H  HCH2  0   0.226  -5.0670   1.6183   1.5207
 A6S  H17  H  HCH2  0   0.199  -5.3894   3.1854   0.8017
 A6S  H18  H  HCH2  0   0.206  -7.4434   1.3817   2.1670
 A6S  H19  H  HCH2  0   0.223  -6.7875   2.8705   2.8186
 A6S  H20  H  HCH2  0   0.224  -9.0469   3.2270   1.8061
 A6S  H21  H  HCH2  0   0.206  -7.8149   4.1736   0.9926
 A6S  H22  H  HCH2  0   0.207  -8.9744   1.5205   0.0235
 A6S  H23  H  HCH2  0   0.224  -9.2679   3.0973  -0.6853
 A6S  H24  H  HCH2  0   0.205  -6.8935   3.3073  -1.3204
 A6S  H25  H  HCH2  0   0.223  -7.5548   1.8199  -1.9742
 A6S  H26  H  HCR6  0   0.292   0.7040  -3.7492   0.8542
 A6S  H27  H  HCR5  0   0.302  -0.1047   1.0529  -0.4135
 A6S  H28  H  HCH2  0   0.241  -2.3767   1.3939  -1.7967
 A6S  H29  H  HCH2  0   0.205  -3.0832  -0.0687  -2.4576
 A6S  H30  H  HNH1  0   0.339  -4.2640  -0.2712  -0.3176

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
 A6S  C24  C25  single    1.526  0.020  1.526
 A6S  C24  C23  single    1.528  0.020  1.528
 A6S  N2   C9   single    1.455  0.020  1.455
 A6S  N2   C22  single    1.451  0.020  1.451
 A6S  C25  C26  single    1.525  0.020  1.525
 A6S  C1   C2   aromatic  1.381  0.020  1.381
 A6S  C1   C5   aromatic  1.396  0.020  1.396
 A6S  C2   C3   aromatic  1.394  0.020  1.394
 A6S  C9   C8   single    1.492  0.020  1.492
 A6S  C22  C23  single    1.523  0.020  1.523
 A6S  C23  C28  single    1.529  0.020  1.529
 A6S  C5   C8   aromatic  1.437  0.020  1.437
 A6S  C5   C6   aromatic  1.409  0.020  1.409
 A6S  C26  C27  single    1.525  0.020  1.525
 A6S  C3   F1   single    1.345  0.020  1.345
 A6S  C3   C4   aromatic  1.376  0.020  1.376
 A6S  C8   C7   aromatic  1.356  0.020  1.356
 A6S  C28  C27  single    1.525  0.020  1.525
 A6S  C6   C4   aromatic  1.394  0.020  1.394
 A6S  C6   N1   aromatic  1.378  0.020  1.378
 A6S  C7   N1   aromatic  1.385  0.020  1.385
 A6S  N1   C10  single    1.397  0.020  1.397
 A6S  C10  C11  aromatic  1.390  0.020  1.390
 A6S  C10  C14  aromatic  1.389  0.020  1.389
 A6S  C11  C12  aromatic  1.385  0.020  1.385
 A6S  C14  C13  aromatic  1.392  0.020  1.392
 A6S  C12  N3   aromatic  1.324  0.020  1.324
 A6S  C13  N3   aromatic  1.332  0.020  1.332
 A6S  C13  C15  single    1.480  0.020  1.480
 A6S  C16  C15  aromatic  1.389  0.020  1.389
 A6S  C16  C17  aromatic  1.395  0.020  1.395
 A6S  O1   C17  single    1.346  0.020  1.346
 A6S  O1   C21  single    1.414  0.020  1.414
 A6S  C15  C20  aromatic  1.397  0.020  1.397
 A6S  C17  C18  aromatic  1.393  0.020  1.393
 A6S  C20  C19  aromatic  1.383  0.020  1.383
 A6S  C18  C19  aromatic  1.390  0.020  1.390
 A6S  C1   H1   single    0.930  0.020  1.080
 A6S  C2   H2   single    0.930  0.020  1.080
 A6S  C11  H3   single    0.930  0.020  1.080
 A6S  C12  H4   single    0.930  0.020  1.080
 A6S  C14  H5   single    0.930  0.020  1.080
 A6S  C16  H6   single    0.930  0.020  1.080
 A6S  C18  H7   single    0.930  0.020  1.080
 A6S  C19  H8   single    0.930  0.020  1.080
 A6S  C20  H9   single    0.930  0.020  1.080
 A6S  C21  H10  single    0.970  0.020  1.090
 A6S  C21  H11  single    0.970  0.020  1.090
 A6S  C21  H12  single    0.970  0.020  1.090
 A6S  C22  H13  single    0.970  0.020  1.090
 A6S  C22  H14  single    0.970  0.020  1.090
 A6S  C23  H15  single    0.970  0.020  1.090
 A6S  C24  H16  single    0.970  0.020  1.090
 A6S  C24  H17  single    0.970  0.020  1.090
 A6S  C25  H18  single    0.970  0.020  1.090
 A6S  C25  H19  single    0.970  0.020  1.090
 A6S  C26  H20  single    0.970  0.020  1.090
 A6S  C26  H21  single    0.970  0.020  1.090
 A6S  C27  H22  single    0.970  0.020  1.090
 A6S  C27  H23  single    0.970  0.020  1.090
 A6S  C28  H24  single    0.970  0.020  1.090
 A6S  C28  H25  single    0.970  0.020  1.090
 A6S  C4   H26  single    0.930  0.020  1.080
 A6S  C7   H27  single    0.930  0.020  1.080
 A6S  C9   H28  single    0.970  0.020  1.090
 A6S  C9   H29  single    0.970  0.020  1.090
 A6S  N2   H30  single    0.890  0.020  1.040

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
 A6S  H1   C1   C5   120.71  3.000
 A6S  H1   C1   C2   119.89  3.000
 A6S  C5   C1   C2   119.40  3.000
 A6S  H2   C2   C3   119.80  3.000
 A6S  H2   C2   C1   121.06  3.000
 A6S  C3   C2   C1   119.14  3.000
 A6S  F1   C3   C4   118.13  3.000
 A6S  C4   C3   C2   123.89  3.000
 A6S  F1   C3   C2   117.98  3.000
 A6S  C21  O1   C17  118.55  3.000
 A6S  H3   C11  C10  122.18  3.000
 A6S  H3   C11  C12  120.09  3.000
 A6S  C10  C11  C12  117.72  3.000
 A6S  H4   C12  N3   116.45  3.000
 A6S  H4   C12  C11  119.44  3.000
 A6S  N3   C12  C11  124.10  3.000
 A6S  N3   C13  C15  117.05  3.000
 A6S  C15  C13  C14  120.86  3.000
 A6S  N3   C13  C14  122.08  3.000
 A6S  H5   C14  C10  120.15  3.000
 A6S  H5   C14  C13  120.69  3.000
 A6S  C10  C14  C13  119.11  3.000
 A6S  C20  C15  C16  119.43  3.000
 A6S  C20  C15  C13  121.04  3.000
 A6S  C16  C15  C13  119.53  3.000
 A6S  H6   C16  C17  119.27  3.000
 A6S  H6   C16  C15  119.98  3.000
 A6S  C17  C16  C15  120.74  3.000
 A6S  C18  C17  C16  119.71  3.000
 A6S  C18  C17  O1   124.31  3.000
 A6S  C16  C17  O1   115.98  3.000
 A6S  H7   C18  C19  119.16  3.000
 A6S  H7   C18  C17  121.61  3.000
 A6S  C19  C18  C17  119.23  3.000
 A6S  H8   C19  C20  119.69  3.000
 A6S  H8   C19  C18  119.03  3.000
 A6S  C20  C19  C18  121.27  3.000
 A6S  H9   C20  C19  119.50  3.000
 A6S  H9   C20  C15  120.88  3.000
 A6S  C19  C20  C15  119.60  3.000
 A6S  H12  C21  H11  108.81  3.000
 A6S  H12  C21  H10  108.75  3.000
 A6S  H11  C21  H10  108.80  3.000
 A6S  H12  C21  O1   111.96  3.000
 A6S  H11  C21  O1   111.92  3.000
 A6S  H10  C21  O1   106.50  3.000
 A6S  H14  C22  H13  106.03  3.000
 A6S  H14  C22  N2   108.07  3.000
 A6S  H13  C22  N2   112.10  3.000
 A6S  H14  C22  C23  109.13  3.000
 A6S  H13  C22  C23  108.89  3.000
 A6S  N2   C22  C23  112.39  3.000
 A6S  H15  C23  C28  107.53  3.000
 A6S  H15  C23  C24  107.94  3.000
 A6S  C28  C23  C24  110.35  3.000
 A6S  H15  C23  C22  107.89  3.000
 A6S  C28  C23  C22  110.34  3.000
 A6S  C24  C23  C22  112.61  3.000
 A6S  H17  C24  H16  106.48  3.000
 A6S  H17  C24  C25  109.29  3.000
 A6S  H16  C24  C25  110.36  3.000
 A6S  H17  C24  C23  108.85  3.000
 A6S  H16  C24  C23  110.08  3.000
 A6S  C25  C24  C23  111.64  3.000
 A6S  H19  C25  H18  106.41  3.000
 A6S  H19  C25  C26  110.25  3.000
 A6S  H18  C25  C26  109.26  3.000
 A6S  H19  C25  C24  110.07  3.000
 A6S  H18  C25  C24  109.23  3.000
 A6S  C26  C25  C24  111.48  3.000
 A6S  H21  C26  H20  106.50  3.000
 A6S  H21  C26  C27  109.22  3.000
 A6S  H20  C26  C27  110.33  3.000
 A6S  H21  C26  C25  109.11  3.000
 A6S  H20  C26  C25  110.41  3.000
 A6S  C27  C26  C25  111.15  3.000
 A6S  H23  C27  H22  106.48  3.000
 A6S  H23  C27  C28  110.04  3.000
 A6S  H22  C27  C28  109.25  3.000
 A6S  H23  C27  C26  110.30  3.000
 A6S  H22  C27  C26  109.31  3.000
 A6S  C28  C27  C26  111.33  3.000
 A6S  H25  C28  H24  106.39  3.000
 A6S  H25  C28  C27  110.20  3.000
 A6S  H24  C28  C27  109.27  3.000
 A6S  H25  C28  C23  109.90  3.000
 A6S  H24  C28  C23  108.84  3.000
 A6S  C27  C28  C23  112.07  3.000
 A6S  N1   C10  C14  119.85  3.000
 A6S  C14  C10  C11  118.64  3.000
 A6S  N1   C10  C11  121.51  3.000
 A6S  H26  C4   C6   123.49  3.000
 A6S  H26  C4   C3   120.45  3.000
 A6S  C6   C4   C3   116.06  3.000
 A6S  C8   C5   C6   107.49  3.000
 A6S  C6   C5   C1   119.49  3.000
 A6S  C8   C5   C1   133.00  3.000
 A6S  N1   C6   C5   107.34  3.000
 A6S  N1   C6   C4   130.57  3.000
 A6S  C5   C6   C4   122.00  3.000
 A6S  H27  C7   N1   120.26  3.000
 A6S  H27  C7   C8   129.18  3.000
 A6S  N1   C7   C8   110.52  3.000
 A6S  C9   C8   C7   127.24  3.000
 A6S  C7   C8   C5   106.28  3.000
 A6S  C9   C8   C5   126.46  3.000
 A6S  H29  C9   H28  106.02  3.000
 A6S  H29  C9   N2   112.27  3.000
 A6S  H28  C9   N2   108.19  3.000
 A6S  H29  C9   C8   109.13  3.000
 A6S  H28  C9   C8   109.27  3.000
 A6S  N2   C9   C8   111.76  3.000
 A6S  C7   N1   C6   108.36  3.000
 A6S  C7   N1   C10  124.22  3.000
 A6S  C6   N1   C10  127.40  3.000
 A6S  H30  N2   C9   109.25  3.000
 A6S  H30  N2   C22  108.75  3.000
 A6S  C9   N2   C22  112.17  3.000
 A6S  C13  N3   C12  118.31  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
 A6S  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 A6S  CONST_02  C7   C8   C5   C1    180.00   0.0  0
 A6S  CONST_03  C4   C6   C5   C1      0.00   0.0  0
 A6S  CONST_04  N1   C6   C5   C1    180.00   0.0  0
 A6S  CONST_05  C8   C5   C1   C2    180.00   0.0  0
 A6S  CONST_06  C6   C5   C1   C2      0.00   0.0  0
 A6S  CONST_07  C6   C4   C3   C2      0.00   0.0  0
 A6S  CONST_08  C5   C1   C2   C3      0.00   0.0  0
 A6S  CONST_09  C5   C6   C4   C3      0.00   0.0  0
 A6S  CONST_10  N1   C6   C4   C3    180.00   0.0  0
 A6S  CONST_13  C13  C14  C10  C11     0.00   0.0  0
 A6S  CONST_14  C13  N3   C12  C11     0.00   0.0  0
 A6S  CONST_15  N1   C10  C11  C12   180.00   0.0  0
 A6S  CONST_16  C14  C10  C11  C12     0.00   0.0  0
 A6S  CONST_17  C14  C13  N3   C12     0.00   0.0  0
 A6S  CONST_18  C15  C13  N3   C12   180.00   0.0  0
 A6S  CONST_19  N1   C10  C14  C13   180.00   0.0  0
 A6S  CONST_20  C17  C16  C15  C13   180.00   0.0  0
 A6S  CONST_21  C19  C20  C15  C13   180.00   0.0  0
 A6S  CONST_26  C10  C14  C13  C15   180.00   0.0  0
 A6S  CONST_27  C18  C17  C16  C15     0.00   0.0  0
 A6S  CONST_28  C18  C19  C20  C15     0.00   0.0  0
 A6S  CONST_30  C19  C20  C15  C16     0.00   0.0  0
 A6S  CONST_31  C19  C18  C17  C16     0.00   0.0  0
 A6S  CONST_32  C20  C15  C16  C17     0.00   0.0  0
 A6S  CONST_33  C20  C19  C18  C17     0.00   0.0  0
 A6S  CONST_35  C5   C6   N1   C10   180.00   0.0  0
 A6S  CONST_36  C4   C6   N1   C10     0.00   0.0  0
 A6S  CONST_37  C8   C7   N1   C10   180.00   0.0  0
 A6S  CONST_38  N3   C12  C11  C10     0.00   0.0  0
 A6S  CONST_39  N3   C13  C14  C10     0.00   0.0  0
 A6S  CONST_40  C8   C5   C6   C4    180.00   0.0  0
 A6S  CONST_41  C7   N1   C6   C4    180.00   0.0  0
 A6S  CONST_42  N1   C7   C8   C5      0.00   0.0  0
 A6S  CONST_43  C7   N1   C6   C5      0.00   0.0  0
 A6S  CONST_44  C7   C8   C5   C6      0.00   0.0  0
 A6S  CONST_45  C8   C7   N1   C6      0.00   0.0  0
 A6S  CONST_46  N1   C6   C5   C8      0.00   0.0  0
 A6S  CONST_47  F1   C3   C2   C1    180.00   0.0  0
 A6S  CONST_48  C9   C8   C5   C1      0.00   0.0  0
 A6S  CONST_49  C15  C16  C17  O1    180.00   0.0  0
 A6S  CONST_50  C19  C18  C17  O1    180.00   0.0  0
 A6S  CONST_51  C9   C8   C5   C6    180.00   0.0  0
 A6S  CONST_52  F1   C3   C4   C6    180.00   0.0  0
 A6S  CONST_53  N1   C7   C8   C9    180.00   0.0  0
 A6S  CONST_54  H26  C4   C3   C2    180.00   0.0  0
 A6S  CONST_55  H1   C1   C2   C3    180.00   0.0  0
 A6S  CONST_56  H5   C14  C10  C11   180.00   0.0  0
 A6S  CONST_57  H4   C12  N3   C13   180.00   0.0  0
 A6S  CONST_58  H6   C16  C15  C13     0.00   0.0  0
 A6S  CONST_59  H9   C20  C15  C13     0.00   0.0  0
 A6S  CONST_60  H3   C11  C10  C14   180.00   0.0  0
 A6S  CONST_61  H8   C19  C20  C15   180.00   0.0  0
 A6S  CONST_62  H7   C18  C17  C16   180.00   0.0  0
 A6S  CONST_63  H27  C7   N1   C10     0.00   0.0  0
 A6S  CONST_64  H2   C2   C3   C4    180.00   0.0  0
 A6S  Var_01    C26  C25  C24  C23   -55.77  30.0  1
 A6S  Var_02    C26  C27  C28  C23    55.13  30.0  1
 A6S  Var_03    C27  C26  C25  C24    55.04  30.0  1
 A6S  Var_04    C28  C27  C26  C25   -54.57  30.0  1
 A6S  Var_05    N2   C9   C8   C5     72.78  30.0  2
 A6S  Var_06    C8   C9   N2   C22  -178.27  30.0  3
 A6S  Var_07    C9   N2   C22  C23   176.79  30.0  2
 A6S  Var_08    H10  C21  O1   C17  -178.79  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
 A6S  chir_01  C23  C24  C22  C28  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
 A6S  plan-1  O1   0.020
 A6S  plan-1  C13  0.020
 A6S  plan-1  C15  0.020
 A6S  plan-1  C16  0.020
 A6S  plan-1  C17  0.020
 A6S  plan-1  C18  0.020
 A6S  plan-1  C19  0.020
 A6S  plan-1  C20  0.020
 A6S  plan-1  H6   0.020
 A6S  plan-1  H7   0.020
 A6S  plan-1  H8   0.020
 A6S  plan-1  H9   0.020
 A6S  plan-2  C11  0.020
 A6S  plan-2  C12  0.020
 A6S  plan-2  C13  0.020
 A6S  plan-2  C14  0.020
 A6S  plan-2  C15  0.020
 A6S  plan-2  C10  0.020
 A6S  plan-2  N1   0.020
 A6S  plan-2  N3   0.020
 A6S  plan-2  H3   0.020
 A6S  plan-2  H4   0.020
 A6S  plan-2  H5   0.020
 A6S  plan-3  C1   0.020
 A6S  plan-3  C2   0.020
 A6S  plan-3  C3   0.020
 A6S  plan-3  C10  0.020
 A6S  plan-3  C4   0.020
 A6S  plan-3  C5   0.020
 A6S  plan-3  C6   0.020
 A6S  plan-3  C7   0.020
 A6S  plan-3  C8   0.020
 A6S  plan-3  C9   0.020
 A6S  plan-3  F1   0.020
 A6S  plan-3  N1   0.020
 A6S  plan-3  H1   0.020
 A6S  plan-3  H2   0.020
 A6S  plan-3  H26  0.020
 A6S  plan-3  H27  0.020

