# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:27:20 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4
#
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
 B9W  B9W  2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide  ligand  64  36  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B9W
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
 B9W  C1   C  CH3   0  -0.655   4.5220   3.3521  -0.8640
 B9W  C2   C  CH1   0  -0.238   3.1858   2.6185  -0.9333
 B9W  C3   C  CH3   0  -0.683   2.7524   2.4127  -2.3818
 B9W  N6   N  NH1   0  -0.644   4.2622   0.4229  -0.6579
 B9W  C7   C  C     0   0.437   5.2162  -0.1558   0.0790
 B9W  C9   C  CT    0   0.674   6.1533  -1.1074  -0.6821
 B9W  C10  C  CH3   0  -0.760   7.5100  -0.5093  -0.9292
 B9W  C13  C  CH1   0  -0.033   1.9226   0.5453  -0.0396
 B9W  C16  C  CR6   0   0.402  -0.3317   1.1656   0.5091
 B9W  C19  C  CR56  0   0.422  -3.0581   0.7164   0.5222
 B9W  C20  C  CR56  0  -0.088  -2.5185   1.8217   1.1952
 B9W  C21  C  CR15  0  -0.106  -3.6525   2.4841   1.7402
 B9W  N23  N  NR5   0  -0.511  -4.4109   0.7793   0.7077
 B9W  C24  C  CR6   0   0.173  -5.3894  -0.0816   0.1859
 B9W  N26  N  NR6   0  -0.507  -7.4273  -0.3753  -0.9808
 B9W  C27  C  CH3   0  -0.519  -8.5583   0.2144  -1.6848
 B9W  C30  C  CR16  0  -0.458  -6.2683  -2.2877  -0.1518
 B9W  C31  C  CR16  0  -0.143  -5.3077  -1.4815   0.3654
 B9W  C32  C  CR16  0  -0.448  -1.1403   2.0495   1.1951
 B9W  C33  C  CR6   0   0.105   2.0656  -0.7091   0.7880
 B9W  C34  C  CR16  0  -0.282   2.0091  -0.6575   2.1771
 B9W  C35  C  CR16  0  -0.241   2.1919  -1.8088   2.9291
 B9W  C4   C  CH1   0  -0.104   3.2578   1.3149  -0.1218
 B9W  O8   O  O     0  -0.463   5.4255   0.0445   1.2593
 B9W  F11  F  F     0  -0.339   6.2578  -2.2438   0.0577
 B9W  F12  F  F     0  -0.342   5.5840  -1.4857  -1.8670
 B9W  O15  O  O2    0  -0.501   0.9948   1.4493   0.5166
 B9W  C17  C  CR16  0  -0.354  -0.8874   0.0576  -0.1694
 B9W  C18  C  CR16  0  -0.282  -2.2458  -0.1766  -0.1754
 B9W  N22  N  N     0  -0.236  -4.7546   1.8495   1.4392
 B9W  C25  C  CR16  0   0.041  -6.4533   0.4237  -0.4935
 B9W  C28  C  CR6   0   0.568  -7.4007  -1.7627  -0.8670
 B9W  O29  O  O     0  -0.510  -8.3027  -2.4367  -1.3538
 B9W  C36  C  CR16  0  -0.265   2.4448  -3.0222   2.3021
 B9W  C37  C  CR16  0  -0.236   2.5050  -3.0795   0.9168
 B9W  C38  C  CR16  0  -0.305   2.3085  -1.9287   0.1660
 B9W  H1   H  HCH3  0   0.219   5.3125   2.8013  -1.3767
 B9W  H2   H  HCH3  0   0.235   4.4427   4.3313  -1.3382
 B9W  H3   H  HCH3  0   0.230   4.8386   3.5091   0.1687
 B9W  H4   H  HCH1  0   0.248   2.4386   3.2468  -0.4430
 B9W  H5   H  HCH3  0   0.218   3.4482   1.7795  -2.9378
 B9W  H6   H  HCH3  0   0.237   1.7580   1.9725  -2.4644
 B9W  H7   H  HCH3  0   0.246   2.7185   3.3717  -2.9000
 B9W  H8   H  HNH1  0   0.407   4.1797   0.1622  -1.6281
 B9W  H9   H  HCH3  0   0.266   7.9772  -0.2281   0.0126
 B9W  H10  H  HCH3  0   0.275   8.1538  -1.2247  -1.4410
 B9W  H11  H  HCH3  0   0.260   7.4223   0.3845  -1.5461
 B9W  H12  H  HCH1  0   0.251   1.6235   0.2660  -1.0592
 B9W  H13  H  HCR5  0   0.275  -3.6829   3.3836   2.3360
 B9W  H14  H  HCH3  0   0.264  -8.5734  -0.1100  -2.7231
 B9W  H15  H  HCH3  0   0.265  -9.4930  -0.0764  -1.2111
 B9W  H16  H  HCH3  0   0.260  -8.4691   1.2956  -1.6536
 B9W  H17  H  HCR6  0   0.281  -6.2190  -3.3601  -0.0250
 B9W  H18  H  HCR6  0   0.297  -4.4817  -1.9093   0.9197
 B9W  H19  H  HCR6  0   0.265  -0.7114   2.9008   1.7088
 B9W  H20  H  HCR6  0   0.250   1.8179   0.2819   2.6810
 B9W  H21  H  HCR6  0   0.254   2.1412  -1.7577   4.0091
 B9W  H22  H  HCH1  0   0.277   3.5606   1.5690   0.8965
 B9W  H23  H  HCR6  0   0.285  -0.2549  -0.6363  -0.7047
 B9W  H24  H  HCR6  0   0.281  -2.6458  -1.0283  -0.7090
 B9W  H25  H  HCR6  0   0.320  -6.5692   1.4850  -0.6610
 B9W  H26  H  HCR6  0   0.255   2.5913  -3.9183   2.8913
 B9W  H27  H  HCR6  0   0.254   2.6981  -4.0207   0.4185
 B9W  H28  H  HCR6  0   0.252   2.3380  -1.9864  -0.9161

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
 B9W  O29  C28  double    1.227  0.020  1.227
 B9W  C28  C30  single    1.439  0.020  1.439
 B9W  C28  N26  single    1.392  0.020  1.392
 B9W  C27  N26  single    1.457  0.020  1.457
 B9W  C30  C31  double    1.356  0.020  1.356
 B9W  N26  C25  single    1.351  0.020  1.351
 B9W  C31  C24  single    1.414  0.020  1.414
 B9W  C25  C24  double    1.360  0.020  1.360
 B9W  C24  N23  single    1.404  0.020  1.404
 B9W  N23  N22  aromatic  1.341  0.020  1.341
 B9W  N23  C19  aromatic  1.367  0.020  1.367
 B9W  N22  C21  aromatic  1.307  0.020  1.307
 B9W  C19  C18  aromatic  1.394  0.020  1.394
 B9W  C19  C20  aromatic  1.402  0.020  1.402
 B9W  C21  C20  aromatic  1.422  0.020  1.422
 B9W  C18  C17  aromatic  1.378  0.020  1.378
 B9W  C20  C32  aromatic  1.397  0.020  1.397
 B9W  C17  C16  aromatic  1.413  0.020  1.413
 B9W  C32  C16  aromatic  1.380  0.020  1.380
 B9W  C16  O15  single    1.357  0.020  1.357
 B9W  C1   C2   single    1.526  0.020  1.526
 B9W  O15  C13  single    1.410  0.020  1.410
 B9W  C13  C4   single    1.543  0.020  1.543
 B9W  C13  C33  single    1.510  0.020  1.510
 B9W  C2   C4   single    1.537  0.020  1.537
 B9W  C2   C3   single    1.526  0.020  1.526
 B9W  C4   N6   single    1.446  0.020  1.446
 B9W  C33  C38  aromatic  1.390  0.020  1.390
 B9W  C33  C34  aromatic  1.391  0.020  1.391
 B9W  C38  C37  aromatic  1.388  0.020  1.388
 B9W  C34  C35  aromatic  1.387  0.020  1.387
 B9W  C37  C36  aromatic  1.388  0.020  1.388
 B9W  C35  C36  aromatic  1.389  0.020  1.389
 B9W  N6   C7   single    1.337  0.020  1.337
 B9W  C7   O8   double    1.215  0.020  1.215
 B9W  C7   C9   single    1.537  0.020  1.537
 B9W  C10  C9   single    1.503  0.020  1.503
 B9W  C9   F11  single    1.360  0.020  1.360
 B9W  C9   F12  single    1.368  0.020  1.368
 B9W  C1   H1   single    0.970  0.020  1.090
 B9W  C1   H2   single    0.970  0.020  1.090
 B9W  C1   H3   single    0.970  0.020  1.090
 B9W  C2   H4   single    0.970  0.020  1.090
 B9W  C3   H5   single    0.970  0.020  1.090
 B9W  C3   H6   single    0.970  0.020  1.090
 B9W  C3   H7   single    0.970  0.020  1.090
 B9W  N6   H8   single    0.860  0.020  1.020
 B9W  C10  H9   single    0.970  0.020  1.090
 B9W  C10  H10  single    0.970  0.020  1.090
 B9W  C10  H11  single    0.970  0.020  1.090
 B9W  C13  H12  single    0.970  0.020  1.090
 B9W  C21  H13  single    0.930  0.020  1.080
 B9W  C27  H14  single    0.970  0.020  1.090
 B9W  C27  H15  single    0.970  0.020  1.090
 B9W  C27  H16  single    0.970  0.020  1.090
 B9W  C30  H17  single    0.930  0.020  1.080
 B9W  C31  H18  single    0.930  0.020  1.080
 B9W  C32  H19  single    0.930  0.020  1.080
 B9W  C34  H20  single    0.930  0.020  1.080
 B9W  C35  H21  single    0.930  0.020  1.080
 B9W  C4   H22  single    0.970  0.020  1.090
 B9W  C17  H23  single    0.930  0.020  1.080
 B9W  C18  H24  single    0.930  0.020  1.080
 B9W  C25  H25  single    0.930  0.020  1.080
 B9W  C36  H26  single    0.930  0.020  1.080
 B9W  C37  H27  single    0.930  0.020  1.080
 B9W  C38  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
 B9W  H3   C1   H2   107.65  3.000
 B9W  H3   C1   H1   107.87  3.000
 B9W  H2   C1   H1   107.55  3.000
 B9W  H3   C1   C2   111.48  3.000
 B9W  H2   C1   C2   110.38  3.000
 B9W  H1   C1   C2   111.74  3.000
 B9W  H4   C2   C4   106.43  3.000
 B9W  H4   C2   C3   108.02  3.000
 B9W  C4   C2   C3   113.58  3.000
 B9W  H4   C2   C1   107.58  3.000
 B9W  C3   C2   C1   110.90  3.000
 B9W  C4   C2   C1   110.05  3.000
 B9W  H7   C3   H6   106.90  3.000
 B9W  H7   C3   H5   106.71  3.000
 B9W  H6   C3   H5   107.95  3.000
 B9W  H7   C3   C2   109.95  3.000
 B9W  H6   C3   C2   112.67  3.000
 B9W  H5   C3   C2   112.34  3.000
 B9W  H8   N6   C4   117.35  3.000
 B9W  H8   N6   C7   118.49  3.000
 B9W  C4   N6   C7   123.92  3.000
 B9W  O8   C7   C9   118.55  3.000
 B9W  C9   C7   N6   115.46  3.000
 B9W  O8   C7   N6   125.93  3.000
 B9W  F12  C9   F11  105.79  3.000
 B9W  F12  C9   C10  110.07  3.000
 B9W  F11  C9   C10  110.65  3.000
 B9W  F12  C9   C7   110.27  3.000
 B9W  F11  C9   C7   107.14  3.000
 B9W  C10  C9   C7   112.66  3.000
 B9W  H11  C10  H10  108.67  3.000
 B9W  H11  C10  H9   108.21  3.000
 B9W  H10  C10  H9   108.80  3.000
 B9W  H11  C10  C9   110.30  3.000
 B9W  H10  C10  C9   110.43  3.000
 B9W  H9   C10  C9   110.37  3.000
 B9W  H12  C13  O15  110.48  3.000
 B9W  H12  C13  C4   108.23  3.000
 B9W  O15  C13  C4   105.70  3.000
 B9W  H12  C13  C33  108.87  3.000
 B9W  C4   C13  C33  111.20  3.000
 B9W  O15  C13  C33  112.26  3.000
 B9W  C17  C16  O15  123.45  3.000
 B9W  O15  C16  C32  115.85  3.000
 B9W  C17  C16  C32  120.69  3.000
 B9W  C18  C19  N23  132.37  3.000
 B9W  C18  C19  C20  121.39  3.000
 B9W  N23  C19  C20  106.23  3.000
 B9W  C32  C20  C21  135.31  3.000
 B9W  C32  C20  C19  120.55  3.000
 B9W  C21  C20  C19  104.14  3.000
 B9W  H13  C21  N22  120.54  3.000
 B9W  H13  C21  C20  128.48  3.000
 B9W  N22  C21  C20  110.98  3.000
 B9W  N22  N23  C24  120.90  3.000
 B9W  N22  N23  C19  111.37  3.000
 B9W  C24  N23  C19  127.68  3.000
 B9W  C25  C24  C31  118.46  3.000
 B9W  C25  C24  N23  120.21  3.000
 B9W  C31  C24  N23  121.32  3.000
 B9W  C28  N26  C25  123.10  3.000
 B9W  C25  N26  C27  119.65  3.000
 B9W  C28  N26  C27  117.24  3.000
 B9W  H16  C27  H15  108.94  3.000
 B9W  H16  C27  H14  109.00  3.000
 B9W  H15  C27  H14  108.91  3.000
 B9W  H16  C27  N26  109.00  3.000
 B9W  H15  C27  N26  110.40  3.000
 B9W  H14  C27  N26  110.56  3.000
 B9W  H17  C30  C28  117.15  3.000
 B9W  H17  C30  C31  120.83  3.000
 B9W  C28  C30  C31  122.01  3.000
 B9W  H18  C31  C30  120.04  3.000
 B9W  H18  C31  C24  120.01  3.000
 B9W  C30  C31  C24  119.95  3.000
 B9W  H19  C32  C20  121.26  3.000
 B9W  H19  C32  C16  120.48  3.000
 B9W  C20  C32  C16  118.26  3.000
 B9W  C38  C33  C34  119.10  3.000
 B9W  C34  C33  C13  120.84  3.000
 B9W  C38  C33  C13  120.01  3.000
 B9W  H20  C34  C35  119.40  3.000
 B9W  H20  C34  C33  120.26  3.000
 B9W  C35  C34  C33  120.34  3.000
 B9W  H21  C35  C36  120.01  3.000
 B9W  H21  C35  C34  119.71  3.000
 B9W  C36  C35  C34  120.28  3.000
 B9W  H22  C4   C13  107.83  3.000
 B9W  H22  C4   N6   107.25  3.000
 B9W  C13  C4   N6   108.24  3.000
 B9W  H22  C4   C2   107.93  3.000
 B9W  N6   C4   C2   111.09  3.000
 B9W  C13  C4   C2   114.24  3.000
 B9W  C16  O15  C13  120.48  3.000
 B9W  H23  C17  C18  117.74  3.000
 B9W  H23  C17  C16  120.73  3.000
 B9W  C18  C17  C16  121.52  3.000
 B9W  H24  C18  C17  120.02  3.000
 B9W  H24  C18  C19  122.39  3.000
 B9W  C17  C18  C19  117.59  3.000
 B9W  N23  N22  C21  107.28  3.000
 B9W  H25  C25  N26  116.60  3.000
 B9W  H25  C25  C24  121.75  3.000
 B9W  N26  C25  C24  121.65  3.000
 B9W  O29  C28  C30  125.14  3.000
 B9W  C30  C28  N26  114.80  3.000
 B9W  O29  C28  N26  120.06  3.000
 B9W  H26  C36  C37  120.22  3.000
 B9W  H26  C36  C35  120.14  3.000
 B9W  C37  C36  C35  119.64  3.000
 B9W  H27  C37  C38  119.81  3.000
 B9W  H27  C37  C36  120.22  3.000
 B9W  C38  C37  C36  119.97  3.000
 B9W  H28  C38  C37  119.47  3.000
 B9W  H28  C38  C33  119.87  3.000
 B9W  C37  C38  C33  120.66  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
 B9W  CONST_01  C19  C18  C17  C16    0.00   0.0  0
 B9W  CONST_02  C19  C20  C32  C16    0.00   0.0  0
 B9W  CONST_03  C21  C20  C32  C16  180.00   0.0  0
 B9W  CONST_04  C21  N22  N23  C19    0.00   0.0  0
 B9W  CONST_05  N22  C21  C20  C19    0.00   0.0  0
 B9W  CONST_06  N22  N23  C19  C20    0.00   0.0  0
 B9W  CONST_07  C17  C18  C19  C20    0.00   0.0  0
 B9W  CONST_08  N23  N22  C21  C20    0.00   0.0  0
 B9W  CONST_09  C17  C16  C32  C20    0.00   0.0  0
 B9W  CONST_10  N23  C19  C20  C21    0.00   0.0  0
 B9W  CONST_11  C18  C19  C20  C21  180.00   0.0  0
 B9W  CONST_12  C17  C18  C19  N23  180.00   0.0  0
 B9W  CONST_13  C32  C20  C19  N23  180.00   0.0  0
 B9W  CONST_14  C18  C19  C20  C32    0.00   0.0  0
 B9W  CONST_15  N22  C21  C20  C32  180.00   0.0  0
 B9W  CONST_16  C18  C17  C16  C32    0.00   0.0  0
 B9W  CONST_17  C36  C37  C38  C33    0.00   0.0  0
 B9W  CONST_18  C36  C35  C34  C33    0.00   0.0  0
 B9W  CONST_19  C37  C38  C33  C34    0.00   0.0  0
 B9W  CONST_20  C37  C36  C35  C34    0.00   0.0  0
 B9W  CONST_21  C38  C33  C34  C35    0.00   0.0  0
 B9W  CONST_22  C38  C37  C36  C35    0.00   0.0  0
 B9W  CONST_23  N22  N23  C19  C18  180.00   0.0  0
 B9W  CONST_24  C24  N23  C19  C20  180.00   0.0  0
 B9W  CONST_25  C24  N23  N22  C21  180.00   0.0  0
 B9W  CONST_26  C18  C19  N23  C24    0.00   0.0  0
 B9W  CONST_27  C25  N26  C28  C30    0.00   0.0  0
 B9W  CONST_28  C37  C38  C33  C13  180.00   0.0  0
 B9W  CONST_29  C35  C34  C33  C13  180.00   0.0  0
 B9W  CONST_30  O15  C16  C32  C20  180.00   0.0  0
 B9W  CONST_31  C18  C17  C16  O15  180.00   0.0  0
 B9W  CONST_32  C30  C28  N26  C27  180.00   0.0  0
 B9W  CONST_33  O29  C28  N26  C25  180.00   0.0  0
 B9W  CONST_34  H24  C18  C17  C16  180.00   0.0  0
 B9W  CONST_35  H23  C17  C18  C19  180.00   0.0  0
 B9W  CONST_36  H13  C21  C20  C19  180.00   0.0  0
 B9W  CONST_37  H19  C32  C20  C19  180.00   0.0  0
 B9W  CONST_38  H27  C37  C38  C33  180.00   0.0  0
 B9W  CONST_39  H21  C35  C34  C33  180.00   0.0  0
 B9W  CONST_40  H28  C38  C33  C34  180.00   0.0  0
 B9W  CONST_41  H26  C36  C35  C34  180.00   0.0  0
 B9W  CONST_42  H20  C34  C35  C36  180.00   0.0  0
 B9W  CONST_43  O29  C28  N26  C27    0.00   0.0  0
 B9W  CONST_44  C4   N6   C7   C9   180.00   0.0  0
 B9W  CONST_45  O8   C7   N6   C4     0.00   0.0  0
 B9W  CONST_46  H8   N6   C7   C9     0.00   0.0  0
 B9W  Var_01    C31  C24  N23  C19   53.40  30.0  3
 B9W  Var_02    C17  C16  O15  C13   -7.42  30.0  2
 B9W  Var_03    H14  C27  N26  C25  116.02  30.0  3
 B9W  Var_04    C10  C9   C7   N6   104.99  30.0  3
 B9W  Var_05    H5   C3   C2   C1    63.05  30.0  3
 B9W  Var_06    H1   C1   C2   C3   -59.51  30.0  3
 B9W  Var_07    H9   C10  C9   C7    57.82  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
 B9W  chir_01  C13  O15  C4   C33  negativ
 B9W  chir_02  C4   N6   C13  C2   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
 B9W  plan-1  C13  0.020
 B9W  plan-1  C33  0.020
 B9W  plan-1  C34  0.020
 B9W  plan-1  C35  0.020
 B9W  plan-1  C36  0.020
 B9W  plan-1  C37  0.020
 B9W  plan-1  C38  0.020
 B9W  plan-1  H20  0.020
 B9W  plan-1  H21  0.020
 B9W  plan-1  H26  0.020
 B9W  plan-1  H27  0.020
 B9W  plan-1  H28  0.020
 B9W  plan-2  N23  0.020
 B9W  plan-2  C24  0.020
 B9W  plan-2  N26  0.020
 B9W  plan-2  C27  0.020
 B9W  plan-2  C30  0.020
 B9W  plan-2  C31  0.020
 B9W  plan-2  C25  0.020
 B9W  plan-2  C28  0.020
 B9W  plan-2  O29  0.020
 B9W  plan-2  H17  0.020
 B9W  plan-2  H18  0.020
 B9W  plan-2  H25  0.020
 B9W  plan-3  C16  0.020
 B9W  plan-3  C19  0.020
 B9W  plan-3  C20  0.020
 B9W  plan-3  C21  0.020
 B9W  plan-3  N23  0.020
 B9W  plan-3  C24  0.020
 B9W  plan-3  C32  0.020
 B9W  plan-3  O15  0.020
 B9W  plan-3  C17  0.020
 B9W  plan-3  C18  0.020
 B9W  plan-3  N22  0.020
 B9W  plan-3  H13  0.020
 B9W  plan-3  H19  0.020
 B9W  plan-3  H23  0.020
 B9W  plan-3  H24  0.020
 B9W  plan-4  N6   0.020
 B9W  plan-4  C7   0.020
 B9W  plan-4  C9   0.020
 B9W  plan-4  C4   0.020
 B9W  plan-4  O8   0.020
 B9W  plan-4  H8   0.020

