# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:05:16 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C)c14)C#N
#
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
 8A3  8A3  4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide  ligand  67  42  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8A3
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
 8A3  F67  F  F     0  -0.307  -7.7359  -1.6186   1.7839
 8A3  C56  C  CT    0   1.008  -7.3319  -0.3619   1.5569
 8A3  F64  F  F     0  -0.300  -8.0699   0.1040   0.5466
 8A3  F65  F  F     0  -0.307  -7.6395   0.3566   2.6443
 8A3  C54  C  CH2   0  -0.509  -5.8479  -0.2845   1.2707
 8A3  N51  N  N     0  -0.565  -5.5089  -1.1200   0.1334
 8A3  C55  C  CH3   0  -0.544  -4.8871  -2.4047   0.4414
 8A3  S44  S  S     0   1.371  -5.0496  -0.3709  -1.2695
 8A3  O52  O  OS    0  -0.641  -5.0802  -1.3804  -2.3115
 8A3  O53  O  OS    0  -0.638  -5.8566   0.8286  -1.3917
 8A3  C41  C  CR6   0  -0.202  -3.3658   0.1176  -1.0296
 8A3  C40  C  CR16  0  -0.218  -2.3436  -0.7598  -1.3693
 8A3  C39  C  CR16  0  -0.297  -1.0304  -0.3887  -1.1389
 8A3  C42  C  CR16  0  -0.223  -3.0825   1.3589  -0.4738
 8A3  C43  C  CR16  0  -0.297  -1.7648   1.7139  -0.2457
 8A3  C32  C  CR6   0   0.107  -0.7206   0.8477  -0.5707
 8A3  C19  C  CR6   0   0.140   0.6854   1.2320  -0.3415
 8A3  C18  C  CR16  0  -0.386   1.0976   2.5541  -0.5161
 8A3  C17  C  CR6   0  -0.140   2.4262   2.8833  -0.3357
 8A3  C33  C  CT    0   1.058   2.9102   4.2861  -0.5336
 8A3  F49  F  F     0  -0.300   1.9374   5.1245  -0.8967
 8A3  F48  F  F     0  -0.314   3.4565   4.7812   0.5858
 8A3  F47  F  F     0  -0.314   3.8577   4.3516  -1.4798
 8A3  C16  C  CR16  0  -0.392   3.3629   1.9135   0.0208
 8A3  C20  C  CR16  0  -0.332   1.6249   0.2814   0.0289
 8A3  C15  C  CR6   0   0.214   2.9699   0.5989   0.2119
 8A3  C4   C  CR6   0  -0.163   3.9422  -0.5447   0.5222
 8A3  C13  C  CH1   0  -0.220   5.3781  -0.0522   0.8632
 8A3  C34  C  CH3   0  -0.683   5.4732   0.7261   2.1757
 8A3  C14  C  CH3   0  -0.662   6.3891  -1.1925   0.8922
 8A3  C3   C  CR6   0  -0.213   3.3742  -1.4092   1.6468
 8A3  C8   C  CSP   0   0.030   2.8559  -0.7758   2.7904
 8A3  N9   N  NS    0  -0.286   2.3993  -0.2674   3.7258
 8A3  C2   C  CR6   0   0.607   3.2993  -2.7802   1.6211
 8A3  N7   N  NH2   0  -0.833   2.9607  -3.5662   2.6504
 8A3  C5   C  CR56  0  -0.163   3.9795  -1.4356  -0.6823
 8A3  C10  C  CR5   0   0.372   4.1897  -1.2145  -2.0321
 8A3  C12  C  CH3   0  -0.750   4.4357   0.0292  -2.8049
 8A3  N63  N  NR15  0  -0.491   4.1409  -2.4286  -2.6076
 8A3  N11  N  N     0  -0.294   3.9160  -3.4319  -1.7542
 8A3  C6   C  CR56  0   0.463   3.8245  -2.8146  -0.6059
 8A3  O1   O  O     0  -0.452   3.5940  -3.5087   0.5334
 8A3  H1   H  HCH2  0   0.307  -5.5856   0.7625   1.1159
 8A3  H2   H  HCH2  0   0.313  -5.2980  -0.6124   2.1552
 8A3  H3   H  HCH3  0   0.249  -3.8556  -2.2939   0.7873
 8A3  H4   H  HCH3  0   0.276  -5.4617  -2.8877   1.2271
 8A3  H5   H  HCH3  0   0.275  -4.9103  -3.0581  -0.4249
 8A3  H6   H  HCR6  0   0.290  -2.5561  -1.7178  -1.8228
 8A3  H7   H  HCR6  0   0.270  -0.2413  -1.0687  -1.4344
 8A3  H8   H  HCR6  0   0.289  -3.8717   2.0553  -0.2245
 8A3  H9   H  HCR6  0   0.275  -1.5566   2.6765   0.2025
 8A3  H10  H  HCR6  0   0.274   0.3811   3.3053  -0.8207
 8A3  H11  H  HCR6  0   0.283   4.3993   2.2020   0.1343
 8A3  H12  H  HCR6  0   0.264   1.3105  -0.7431   0.1917
 8A3  H13  H  HCH1  0   0.235   5.6811   0.6108   0.0445
 8A3  H14  H  HCH3  0   0.233   5.4257   0.0553   3.0346
 8A3  H15  H  HCH3  0   0.245   6.4343   1.2401   2.2229
 8A3  H16  H  HCH3  0   0.237   4.6963   1.4790   2.3060
 8A3  H17  H  HCH3  0   0.239   7.3797  -0.7964   1.1200
 8A3  H18  H  HCH3  0   0.223   6.1494  -1.9241   1.6672
 8A3  H19  H  HCH3  0   0.240   6.4602  -1.7141  -0.0614
 8A3  H20  H  HNH2  0   0.421   2.6691  -3.1543   3.5211
 8A3  H21  H  HNH2  0   0.417   2.6238  -4.4974   2.4657
 8A3  H22  H  HCH3  0   0.263   5.3876   0.4836  -2.5282
 8A3  H23  H  HCH3  0   0.268   4.4609  -0.1669  -3.8756
 8A3  H24  H  HCH3  0   0.262   3.6553   0.7655  -2.6153
 8A3  H25  H  HNR5  0   0.422   4.2546  -2.6344  -3.5886

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
 8A3  O52  S44  double    1.451  0.020  1.451
 8A3  F67  C56  single    1.339  0.020  1.339
 8A3  C55  N51  single    1.460  0.020  1.460
 8A3  N51  S44  single    1.655  0.020  1.655
 8A3  N51  C54  single    1.451  0.020  1.451
 8A3  S44  O53  double    1.451  0.020  1.451
 8A3  S44  C41  single    1.770  0.020  1.770
 8A3  F65  C56  single    1.339  0.020  1.339
 8A3  C42  C41  aromatic  1.389  0.020  1.389
 8A3  C42  C43  aromatic  1.384  0.020  1.384
 8A3  C56  C54  single    1.513  0.020  1.513
 8A3  C56  F64  single    1.335  0.020  1.335
 8A3  C41  C40  aromatic  1.389  0.020  1.389
 8A3  N63  N11  aromatic  1.336  0.020  1.336
 8A3  N63  C10  aromatic  1.344  0.020  1.344
 8A3  C43  C32  aromatic  1.395  0.020  1.395
 8A3  C12  C10  single    1.485  0.020  1.485
 8A3  N11  C6   aromatic  1.307  0.020  1.307
 8A3  C10  C5   aromatic  1.384  0.020  1.384
 8A3  C40  C39  aromatic  1.384  0.020  1.384
 8A3  C32  C39  aromatic  1.396  0.020  1.396
 8A3  C32  C19  single    1.475  0.020  1.475
 8A3  C6   C5   aromatic  1.390  0.020  1.390
 8A3  C6   O1   single    1.354  0.020  1.354
 8A3  C5   C4   single    1.499  0.020  1.499
 8A3  C20  C19  aromatic  1.387  0.020  1.387
 8A3  C20  C15  aromatic  1.394  0.020  1.394
 8A3  C19  C18  aromatic  1.396  0.020  1.396
 8A3  O1   C2   single    1.342  0.020  1.342
 8A3  C14  C13  single    1.524  0.020  1.524
 8A3  C4   C15  single    1.533  0.020  1.533
 8A3  C4   C13  single    1.556  0.020  1.556
 8A3  C4   C3   single    1.528  0.020  1.528
 8A3  C15  C16  aromatic  1.385  0.020  1.385
 8A3  C18  C17  aromatic  1.381  0.020  1.381
 8A3  C34  C13  single    1.529  0.020  1.529
 8A3  C2   C3   double    1.373  0.020  1.373
 8A3  C2   N7   single    1.339  0.020  1.339
 8A3  C3   C8   single    1.406  0.020  1.406
 8A3  C16  C17  aromatic  1.395  0.020  1.395
 8A3  C17  C33  single    1.497  0.020  1.497
 8A3  F48  C33  single    1.340  0.020  1.340
 8A3  C8   N9   triple    1.158  0.020  1.158
 8A3  C33  F49  single    1.335  0.020  1.335
 8A3  C33  F47  single    1.341  0.020  1.341
 8A3  C54  H1   single    0.970  0.020  1.090
 8A3  C54  H2   single    0.970  0.020  1.090
 8A3  C55  H3   single    0.970  0.020  1.090
 8A3  C55  H4   single    0.970  0.020  1.090
 8A3  C55  H5   single    0.970  0.020  1.090
 8A3  C40  H6   single    0.930  0.020  1.080
 8A3  C39  H7   single    0.930  0.020  1.080
 8A3  C42  H8   single    0.930  0.020  1.080
 8A3  C43  H9   single    0.930  0.020  1.080
 8A3  C18  H10  single    0.930  0.020  1.080
 8A3  C16  H11  single    0.930  0.020  1.080
 8A3  C20  H12  single    0.930  0.020  1.080
 8A3  C13  H13  single    0.970  0.020  1.090
 8A3  C34  H14  single    0.970  0.020  1.090
 8A3  C34  H15  single    0.970  0.020  1.090
 8A3  C34  H16  single    0.970  0.020  1.090
 8A3  C14  H17  single    0.970  0.020  1.090
 8A3  C14  H18  single    0.970  0.020  1.090
 8A3  C14  H19  single    0.970  0.020  1.090
 8A3  N7   H20  single    0.890  0.020  1.040
 8A3  N7   H21  single    0.890  0.020  1.040
 8A3  C12  H22  single    0.970  0.020  1.090
 8A3  C12  H23  single    0.970  0.020  1.090
 8A3  C12  H24  single    0.970  0.020  1.090
 8A3  N63  H25  single    0.860  0.020  1.020

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
 8A3  C54  C56  F65  110.58  3.000
 8A3  C54  C56  F64  112.40  3.000
 8A3  F65  C56  F64  107.48  3.000
 8A3  F64  C56  F67  106.79  3.000
 8A3  C54  C56  F67  112.08  3.000
 8A3  F65  C56  F67  107.25  3.000
 8A3  H2   C54  H1   106.39  3.000
 8A3  H2   C54  N51  110.14  3.000
 8A3  H1   C54  N51  112.66  3.000
 8A3  H2   C54  C56  108.98  3.000
 8A3  H1   C54  C56  108.17  3.000
 8A3  N51  C54  C56  110.36  3.000
 8A3  S44  N51  C55  117.30  3.000
 8A3  S44  N51  C54  117.93  3.000
 8A3  C55  N51  C54  116.15  3.000
 8A3  H5   C55  H4   107.35  3.000
 8A3  H5   C55  H3   109.49  3.000
 8A3  H4   C55  H3   108.36  3.000
 8A3  H5   C55  N51  110.63  3.000
 8A3  H4   C55  N51  108.56  3.000
 8A3  H3   C55  N51  112.29  3.000
 8A3  C41  S44  O53  108.21  3.000
 8A3  C41  S44  O52  108.03  3.000
 8A3  O53  S44  O52  120.19  3.000
 8A3  C41  S44  N51  105.91  3.000
 8A3  O53  S44  N51  106.92  3.000
 8A3  O52  S44  N51  106.73  3.000
 8A3  C42  C41  C40  120.80  3.000
 8A3  C40  C41  S44  119.51  3.000
 8A3  C42  C41  S44  119.67  3.000
 8A3  H6   C40  C39  119.61  3.000
 8A3  H6   C40  C41  121.17  3.000
 8A3  C39  C40  C41  119.21  3.000
 8A3  H7   C39  C32  120.38  3.000
 8A3  H7   C39  C40  118.53  3.000
 8A3  C32  C39  C40  121.07  3.000
 8A3  H8   C42  C43  119.45  3.000
 8A3  H8   C42  C41  121.25  3.000
 8A3  C43  C42  C41  119.30  3.000
 8A3  H9   C43  C32  120.32  3.000
 8A3  H9   C43  C42  118.67  3.000
 8A3  C32  C43  C42  121.00  3.000
 8A3  C19  C32  C43  121.02  3.000
 8A3  C19  C32  C39  120.37  3.000
 8A3  C43  C32  C39  118.61  3.000
 8A3  C20  C19  C18  118.85  3.000
 8A3  C18  C19  C32  120.58  3.000
 8A3  C20  C19  C32  120.56  3.000
 8A3  H10  C18  C17  120.57  3.000
 8A3  H10  C18  C19  119.82  3.000
 8A3  C17  C18  C19  119.58  3.000
 8A3  C16  C17  C33  117.92  3.000
 8A3  C33  C17  C18  121.15  3.000
 8A3  C16  C17  C18  120.93  3.000
 8A3  F47  C33  F48  106.46  3.000
 8A3  F47  C33  F49  107.01  3.000
 8A3  F48  C33  F49  106.99  3.000
 8A3  F47  C33  C17  111.56  3.000
 8A3  F49  C33  C17  112.89  3.000
 8A3  F48  C33  C17  111.56  3.000
 8A3  H11  C16  C15  120.68  3.000
 8A3  H11  C16  C17  119.01  3.000
 8A3  C15  C16  C17  120.31  3.000
 8A3  H12  C20  C15  118.38  3.000
 8A3  H12  C20  C19  119.44  3.000
 8A3  C15  C20  C19  122.18  3.000
 8A3  C4   C15  C20  117.95  3.000
 8A3  C4   C15  C16  123.78  3.000
 8A3  C20  C15  C16  118.14  3.000
 8A3  C5   C4   C3   105.33  3.000
 8A3  C3   C4   C13  111.15  3.000
 8A3  C5   C4   C13  109.96  3.000
 8A3  C3   C4   C15  109.59  3.000
 8A3  C13  C4   C15  113.18  3.000
 8A3  C5   C4   C15  107.26  3.000
 8A3  H13  C13  C14  106.46  3.000
 8A3  H13  C13  C34  108.42  3.000
 8A3  C14  C13  C34  108.86  3.000
 8A3  H13  C13  C4   106.43  3.000
 8A3  C34  C13  C4   114.01  3.000
 8A3  C14  C13  C4   112.30  3.000
 8A3  H16  C34  H15  107.30  3.000
 8A3  H16  C34  H14  107.43  3.000
 8A3  H15  C34  H14  107.10  3.000
 8A3  H16  C34  C13  114.21  3.000
 8A3  H15  C34  C13  109.38  3.000
 8A3  H14  C34  C13  111.11  3.000
 8A3  H19  C14  H18  108.34  3.000
 8A3  H19  C14  H17  107.30  3.000
 8A3  H18  C14  H17  107.12  3.000
 8A3  H19  C14  C13  112.64  3.000
 8A3  H18  C14  C13  111.65  3.000
 8A3  H17  C14  C13  109.55  3.000
 8A3  C2   C3   C8   116.41  3.000
 8A3  C8   C3   C4   118.73  3.000
 8A3  C2   C3   C4   124.84  3.000
 8A3  N9   C8   C3   180.00  3.000
 8A3  O1   C2   N7   111.10  3.000
 8A3  N7   C2   C3   125.85  3.000
 8A3  O1   C2   C3   123.04  3.000
 8A3  H21  N7   H20  116.10  3.000
 8A3  H21  N7   C2   119.11  3.000
 8A3  H20  N7   C2   119.88  3.000
 8A3  C6   C5   C10  103.24  3.000
 8A3  C6   C5   C4   122.89  3.000
 8A3  C10  C5   C4   133.85  3.000
 8A3  N63  C10  C12  122.66  3.000
 8A3  C12  C10  C5   131.81  3.000
 8A3  N63  C10  C5   105.53  3.000
 8A3  H24  C12  H23  108.02  3.000
 8A3  H24  C12  H22  107.42  3.000
 8A3  H23  C12  H22  107.71  3.000
 8A3  H24  C12  C10  110.91  3.000
 8A3  H23  C12  C10  111.40  3.000
 8A3  H22  C12  C10  111.21  3.000
 8A3  H25  N63  N11  119.14  3.000
 8A3  H25  N63  C10  126.61  3.000
 8A3  N11  N63  C10  114.25  3.000
 8A3  C6   N11  N63  102.61  3.000
 8A3  O1   C6   N11  120.61  3.000
 8A3  O1   C6   C5   125.03  3.000
 8A3  N11  C6   C5   114.37  3.000
 8A3  C6   O1   C2   116.17  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
 8A3  CONST_01  C32  C43  C42  C41     0.00   0.0  0
 8A3  CONST_02  C32  C39  C40  C41     0.00   0.0  0
 8A3  CONST_03  C43  C42  C41  C40     0.00   0.0  0
 8A3  CONST_04  C43  C32  C39  C40     0.00   0.0  0
 8A3  CONST_05  C19  C32  C39  C40   180.00   0.0  0
 8A3  CONST_06  C42  C41  C40  C39     0.00   0.0  0
 8A3  CONST_07  C42  C43  C32  C39     0.00   0.0  0
 8A3  CONST_10  C19  C32  C43  C42   180.00   0.0  0
 8A3  CONST_13  C15  C20  C19  C32   180.00   0.0  0
 8A3  CONST_14  C17  C18  C19  C32   180.00   0.0  0
 8A3  CONST_15  C16  C15  C20  C19     0.00   0.0  0
 8A3  CONST_16  C16  C17  C18  C19     0.00   0.0  0
 8A3  CONST_17  C15  C20  C19  C18     0.00   0.0  0
 8A3  CONST_18  C15  C16  C17  C18     0.00   0.0  0
 8A3  CONST_19  C20  C19  C18  C17     0.00   0.0  0
 8A3  CONST_20  C20  C15  C16  C17     0.00   0.0  0
 8A3  CONST_21  N11  N63  C10  C5      0.00   0.0  0
 8A3  CONST_22  N63  N11  C6   C5      0.00   0.0  0
 8A3  CONST_23  C6   N11  N63  C10     0.00   0.0  0
 8A3  CONST_24  N11  C6   C5   C10     0.00   0.0  0
 8A3  CONST_25  C6   C5   C10  N63     0.00   0.0  0
 8A3  CONST_26  C4   C15  C20  C19   180.00   0.0  0
 8A3  CONST_27  C4   C15  C16  C17   180.00   0.0  0
 8A3  CONST_28  C43  C42  C41  S44   180.00   0.0  0
 8A3  CONST_29  C39  C40  C41  S44   180.00   0.0  0
 8A3  CONST_30  C33  C17  C18  C19   180.00   0.0  0
 8A3  CONST_31  C15  C16  C17  C33   180.00   0.0  0
 8A3  CONST_32  C12  C10  C5   C4      0.00   0.0  0
 8A3  CONST_33  N11  N63  C10  C12   180.00   0.0  0
 8A3  CONST_34  C6   C5   C10  C12   180.00   0.0  0
 8A3  CONST_35  H9   C43  C42  C41   180.00   0.0  0
 8A3  CONST_36  H7   C39  C40  C41   180.00   0.0  0
 8A3  CONST_37  H8   C42  C41  C40   180.00   0.0  0
 8A3  CONST_38  H6   C40  C41  C42   180.00   0.0  0
 8A3  CONST_39  H12  C20  C19  C32     0.00   0.0  0
 8A3  CONST_40  H10  C18  C19  C32     0.00   0.0  0
 8A3  CONST_41  H11  C16  C17  C18   180.00   0.0  0
 8A3  CONST_42  H25  N63  C10  C5    180.00   0.0  0
 8A3  Var_01    O1   C2   C3   C4     -7.22  30.0  1
 8A3  Var_02    N11  C6   O1   C2   -169.47  30.0  1
 8A3  Var_03    C42  C41  S44  N51   -89.05  30.0  2
 8A3  Var_04    F48  C33  C17  C18   120.12  30.0  2
 8A3  Var_05    C2   C3   C8   N9    -60.02  30.0  1
 8A3  Var_06    H20  N7   C2   C3      4.40  30.0  2
 8A3  Var_07    H22  C12  C10  C5     65.38  30.0  2
 8A3  Var_08    C41  S44  N51  C54    78.37  30.0  3
 8A3  Var_09    H17  C14  C13  C4    179.16  30.0  3
 8A3  Var_10    H14  C34  C13  C4     75.82  30.0  3
 8A3  Var_11    N51  C54  C56  F67    57.44  30.0  3
 8A3  Var_12    C55  N51  C54  C56  -102.31  30.0  1
 8A3  Var_13    H3   C55  N51  C54   -72.26  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
 8A3  chir_01  C4  C15  C5  C3  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
 8A3  plan-1  S44  0.020
 8A3  plan-1  C41  0.020
 8A3  plan-1  C40  0.020
 8A3  plan-1  C39  0.020
 8A3  plan-1  C42  0.020
 8A3  plan-1  C43  0.020
 8A3  plan-1  C32  0.020
 8A3  plan-1  C19  0.020
 8A3  plan-1  H6   0.020
 8A3  plan-1  H7   0.020
 8A3  plan-1  H8   0.020
 8A3  plan-1  H9   0.020
 8A3  plan-2  C32  0.020
 8A3  plan-2  C19  0.020
 8A3  plan-2  C18  0.020
 8A3  plan-2  C17  0.020
 8A3  plan-2  C33  0.020
 8A3  plan-2  C16  0.020
 8A3  plan-2  C20  0.020
 8A3  plan-2  C15  0.020
 8A3  plan-2  C4   0.020
 8A3  plan-2  H10  0.020
 8A3  plan-2  H11  0.020
 8A3  plan-2  H12  0.020
 8A3  plan-3  C4   0.020
 8A3  plan-3  C5   0.020
 8A3  plan-3  C10  0.020
 8A3  plan-3  C12  0.020
 8A3  plan-3  N63  0.020
 8A3  plan-3  N11  0.020
 8A3  plan-3  C6   0.020
 8A3  plan-3  O1   0.020
 8A3  plan-3  H25  0.020

