# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 12:02:19 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5c4n3)c6c(F)cccc6F)cc2
#
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
 97B  97B  9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine  ligand  65  40  .  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_97B
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
 97B  O1    O   O     0  -0.492   7.1704   0.0161   2.3110
 97B  C20   C   C     0   0.517   6.7928   0.3521   1.1938
 97B  N5    N   NT    0  -0.458   7.5899   1.0105   0.3224
 97B  C24   C   CH2   0  -0.328   7.4106   1.0481  -1.1199
 97B  C23   C   CH2   0  -0.268   8.5015   0.2392  -1.8065
 97B  N6    N   NT    0  -0.414   9.8203   0.6921  -1.4145
 97B  C25   C   CH3   0  -0.518  10.8586  -0.0246  -2.1191
 97B  C22   C   CH2   0  -0.281   9.9828   0.6020   0.0229
 97B  C21   C   CH2   0  -0.321   8.9217   1.4325   0.7225
 97B  C17   C   CR6   0  -0.086   5.3816   0.0796   0.7941
 97B  C18   C   CR16  0  -0.260   4.8107  -1.1461   1.1325
 97B  C19   C   CR16  0  -0.350   3.4800  -1.4001   0.8759
 97B  C16   C   CR16  0  -0.254   4.5624   1.0478   0.2242
 97B  C15   C   CR16  0  -0.303   3.2170   0.8162  -0.0193
 97B  C14   C   CR6   0   0.369   2.6556  -0.4228   0.3011
 97B  N4    N   NH1   0  -0.775   1.3313  -0.7787   0.1023
 97B  C13   C   CR6   0   0.609   0.2657  -0.0816  -0.3832
 97B  N3    N   N     0  -0.484  -0.8737  -0.7740  -0.4068
 97B  N2    N   N     0  -0.460   0.4103   1.1785  -0.7770
 97B  C12   C   CR16  0  -0.011  -0.6774   1.7785  -1.2343
 97B  C9    C   CR6   0  -0.041  -1.9125   1.1608  -1.3147
 97B  C10   C   CR6   0   0.250  -1.9546  -0.1593  -0.8581
 97B  C8    C   CH2   0  -0.442  -3.1413   1.8330  -1.8335
 97B  N1    N   N     0  -0.313  -4.0746   2.0500  -0.7439
 97B  C7    C   C     0   0.209  -4.6434   1.0404  -0.2337
 97B  C2    C   CR6   0   0.014  -4.4578  -0.3784  -0.6357
 97B  C3    C   CR6   0   0.071  -3.2012  -0.9423  -0.9051
 97B  C4    C   CR16  0  -0.290  -3.1182  -2.3057  -1.1898
 97B  C5    C   CR16  0  -0.198  -4.2462  -3.0991  -1.2554
 97B  C1    C   CR16  0  -0.231  -5.5928  -1.1875  -0.6747
 97B  C6    C   CR6   0  -0.033  -5.4836  -2.5246  -1.0026
 97B  CL1   CL  CL    0  -0.107  -6.9085  -3.4972  -1.0847
 97B  C11   C   CR6   0  -0.419  -5.6031   1.2813   0.8752
 97B  C26   C   CR6   0   0.559  -6.7059   2.1150   0.7453
 97B  F2    F   F     0  -0.291  -6.9328   2.6913  -0.4381
 97B  C27   C   CR16  0  -0.424  -7.5922   2.3471   1.7788
 97B  C28   C   CR16  0  -0.226  -7.3634   1.7295   2.9995
 97B  C29   C   CR16  0  -0.419  -6.2727   0.8910   3.1838
 97B  C30   C   CR6   0   0.585  -5.4227   0.6868   2.1176
 97B  F1    F   F     0  -0.295  -4.3565  -0.1060   2.2749
 97B  H24   H   HCH2  0   0.274   6.4436   0.6423  -1.4011
 97B  H24A  H   HCH2  0   0.245   7.4497   2.0872  -1.4583
 97B  H23   H   HCH2  0   0.195   8.3516  -0.8306  -1.5751
 97B  H23A  H   HCH2  0   0.246   8.3903   0.3526  -2.8876
 97B  H25   H   HCH3  0   0.235  10.7519   0.1247  -3.1946
 97B  H25A  H   HCH3  0   0.235  11.8384   0.3529  -1.8237
 97B  H25B  H   HCH3  0   0.194  10.8442  -1.1091  -1.9288
 97B  H22   H   HCH2  0   0.198   9.9223  -0.4411   0.3798
 97B  H22A  H   HCH2  0   0.244  10.9703   0.9798   0.2971
 97B  H21   H   HCH2  0   0.246   9.0428   2.4838   0.4447
 97B  H21A  H   HCH2  0   0.264   9.0259   1.3560   1.8010
 97B  H18   H   HCR6  0   0.262   5.4117  -1.9180   1.5957
 97B  H19   H   HCR6  0   0.272   3.0650  -2.3670   1.1349
 97B  H16   H   HCR6  0   0.270   4.9637   2.0227  -0.0247
 97B  H15   H   HCR6  0   0.289   2.6141   1.5976  -0.4506
 97B  HN4   H   HNH1  0   0.412   1.0902  -1.7169   0.3862
 97B  H12   H   HCR6  0   0.277  -0.5590   2.8062  -1.5625
 97B  H8    H   HCH2  0   0.271  -2.8840   2.7987  -2.2681
 97B  H8A   H   HCH2  0   0.266  -3.5949   1.2287  -2.6285
 97B  H4    H   HCR6  0   0.275  -2.1499  -2.7487  -1.3784
 97B  H5    H   HCR6  0   0.292  -4.1623  -4.1496  -1.4970
 97B  H1    H   HCR6  0   0.281  -6.5653  -0.7697  -0.4510
 97B  H27   H   HCR6  0   0.289  -8.4445   2.9956   1.6291
 97B  H28   H   HCR6  0   0.286  -8.0452   1.9044   3.8202
 97B  H29   H   HCR6  0   0.290  -6.0845   0.4109   4.1344

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
 97B  O1   C20   double    1.226  0.020  1.226
 97B  C20  N5    single    1.352  0.020  1.352
 97B  C20  C17   single    1.492  0.020  1.492
 97B  N5   C24   single    1.454  0.020  1.454
 97B  N5   C21   single    1.453  0.020  1.453
 97B  C24  C23   single    1.522  0.020  1.522
 97B  C23  N6    single    1.448  0.020  1.448
 97B  N6   C25   single    1.445  0.020  1.445
 97B  N6   C22   single    1.449  0.020  1.449
 97B  C22  C21   single    1.518  0.020  1.518
 97B  C17  C18   aromatic  1.394  0.020  1.394
 97B  C17  C16   aromatic  1.390  0.020  1.390
 97B  C18  C19   aromatic  1.379  0.020  1.379
 97B  C19  C14   aromatic  1.402  0.020  1.402
 97B  C16  C15   aromatic  1.387  0.020  1.387
 97B  C15  C14   aromatic  1.397  0.020  1.397
 97B  C14  N4    single    1.386  0.020  1.386
 97B  N4   C13   single    1.363  0.020  1.363
 97B  C13  N3    aromatic  1.333  0.020  1.333
 97B  C13  N2    aromatic  1.328  0.020  1.328
 97B  N3   C10   aromatic  1.323  0.020  1.323
 97B  N2   C12   aromatic  1.324  0.020  1.324
 97B  C12  C9    aromatic  1.383  0.020  1.383
 97B  C9   C10   aromatic  1.397  0.020  1.397
 97B  C9   C8    single    1.494  0.020  1.494
 97B  C10  C3    aromatic  1.473  0.020  1.473
 97B  C8   N1    single    1.451  0.020  1.451
 97B  N1   C7    double    1.266  0.020  1.266
 97B  C7   C2    single    1.486  0.020  1.486
 97B  C7   C11   single    1.486  0.020  1.486
 97B  C2   C3    aromatic  1.403  0.020  1.403
 97B  C2   C1    aromatic  1.394  0.020  1.394
 97B  C3   C4    aromatic  1.395  0.020  1.395
 97B  C4   C5    aromatic  1.381  0.020  1.381
 97B  C5   C6    aromatic  1.388  0.020  1.388
 97B  C1   C6    aromatic  1.381  0.020  1.381
 97B  C6   CL1   single    1.727  0.020  1.727
 97B  C11  C26   aromatic  1.389  0.020  1.389
 97B  C11  C30   aromatic  1.389  0.020  1.389
 97B  C26  F2    single    1.336  0.020  1.336
 97B  C26  C27   aromatic  1.381  0.020  1.381
 97B  C27  C28   aromatic  1.387  0.020  1.387
 97B  C28  C29   aromatic  1.388  0.020  1.388
 97B  C29  C30   aromatic  1.379  0.020  1.379
 97B  C30  F1    single    1.338  0.020  1.338
 97B  C24  H24   single    0.970  0.020  1.090
 97B  C24  H24A  single    0.970  0.020  1.090
 97B  C23  H23   single    0.970  0.020  1.090
 97B  C23  H23A  single    0.970  0.020  1.090
 97B  C25  H25   single    0.970  0.020  1.090
 97B  C25  H25A  single    0.970  0.020  1.090
 97B  C25  H25B  single    0.970  0.020  1.090
 97B  C22  H22   single    0.970  0.020  1.090
 97B  C22  H22A  single    0.970  0.020  1.090
 97B  C21  H21   single    0.970  0.020  1.090
 97B  C21  H21A  single    0.970  0.020  1.090
 97B  C18  H18   single    0.930  0.020  1.080
 97B  C19  H19   single    0.930  0.020  1.080
 97B  C16  H16   single    0.930  0.020  1.080
 97B  C15  H15   single    0.930  0.020  1.080
 97B  N4   HN4   single    0.860  0.020  1.020
 97B  C12  H12   single    0.930  0.020  1.080
 97B  C8   H8    single    0.970  0.020  1.090
 97B  C8   H8A   single    0.970  0.020  1.090
 97B  C4   H4    single    0.930  0.020  1.080
 97B  C5   H5    single    0.930  0.020  1.080
 97B  C1   H1    single    0.930  0.020  1.080
 97B  C27  H27   single    0.930  0.020  1.080
 97B  C28  H28   single    0.930  0.020  1.080
 97B  C29  H29   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
 97B  C17   C20  N5    118.29  3.000
 97B  C17   C20  O1    119.03  3.000
 97B  N5    C20  O1    122.62  3.000
 97B  C21   N5   C24   112.25  3.000
 97B  C21   N5   C20   120.28  3.000
 97B  C24   N5   C20   125.39  3.000
 97B  H24A  C24  H24   107.87  3.000
 97B  H24A  C24  C23   109.87  3.000
 97B  H24   C24  C23   108.84  3.000
 97B  H24A  C24  N5    109.09  3.000
 97B  H24   C24  N5    110.92  3.000
 97B  C23   C24  N5    110.21  3.000
 97B  H23A  C23  H23   107.10  3.000
 97B  H23A  C23  N6    109.15  3.000
 97B  H23   C23  N6    111.69  3.000
 97B  H23A  C23  C24   108.56  3.000
 97B  H23   C23  C24   108.84  3.000
 97B  N6    C23  C24   111.37  3.000
 97B  C22   N6   C25   111.85  3.000
 97B  C22   N6   C23   110.56  3.000
 97B  C25   N6   C23   111.54  3.000
 97B  H25B  C25  H25A  107.81  3.000
 97B  H25B  C25  H25   107.69  3.000
 97B  H25A  C25  H25   107.91  3.000
 97B  H25B  C25  N6    113.25  3.000
 97B  H25A  C25  N6    109.98  3.000
 97B  H25   C25  N6    110.03  3.000
 97B  H22A  C22  H22   107.17  3.000
 97B  H22A  C22  C21   109.09  3.000
 97B  H22   C22  C21   109.24  3.000
 97B  H22A  C22  N6    109.19  3.000
 97B  H22   C22  N6    111.91  3.000
 97B  C21   C22  N6    110.16  3.000
 97B  H21A  C21  H21   108.01  3.000
 97B  H21A  C21  C22   110.61  3.000
 97B  H21   C21  C22   109.35  3.000
 97B  H21A  C21  N5    109.92  3.000
 97B  H21   C21  N5    108.09  3.000
 97B  C22   C21  N5    110.78  3.000
 97B  C16   C17  C18   118.07  3.000
 97B  C16   C17  C20   122.68  3.000
 97B  C18   C17  C20   118.88  3.000
 97B  H18   C18  C19   118.95  3.000
 97B  H18   C18  C17   120.24  3.000
 97B  C19   C18  C17   120.81  3.000
 97B  H19   C19  C14   119.66  3.000
 97B  H19   C19  C18   119.31  3.000
 97B  C14   C19  C18   121.03  3.000
 97B  H16   C16  C15   117.99  3.000
 97B  H16   C16  C17   120.17  3.000
 97B  C15   C16  C17   121.82  3.000
 97B  H15   C15  C14   120.67  3.000
 97B  H15   C15  C16   119.49  3.000
 97B  C14   C15  C16   119.84  3.000
 97B  N4    C14  C15   125.37  3.000
 97B  N4    C14  C19   116.22  3.000
 97B  C15   C14  C19   118.41  3.000
 97B  HN4   N4   C13   112.89  3.000
 97B  HN4   N4   C14   115.26  3.000
 97B  C13   N4   C14   131.84  3.000
 97B  N2    C13  N3    125.48  3.000
 97B  N2    C13  N4    120.39  3.000
 97B  N3    C13  N4    114.13  3.000
 97B  C10   N3   C13   117.58  3.000
 97B  C12   N2   C13   116.29  3.000
 97B  H12   C12  C9    120.18  3.000
 97B  H12   C12  N2    116.36  3.000
 97B  C9    C12  N2    123.46  3.000
 97B  C8    C9   C10   120.92  3.000
 97B  C8    C9   C12   123.63  3.000
 97B  C10   C9   C12   115.45  3.000
 97B  C3    C10  C9    121.15  3.000
 97B  C3    C10  N3    117.09  3.000
 97B  C9    C10  N3    121.72  3.000
 97B  H8A   C8   H8    107.27  3.000
 97B  H8A   C8   N1    111.14  3.000
 97B  H8    C8   N1    108.59  3.000
 97B  H8A   C8   C9    110.13  3.000
 97B  H8    C8   C9    110.06  3.000
 97B  N1    C8   C9    109.61  3.000
 97B  C7    N1   C8    118.18  3.000
 97B  C11   C7   C2    115.92  3.000
 97B  C11   C7   N1    117.49  3.000
 97B  C2    C7   N1    126.59  3.000
 97B  C1    C2   C3    119.36  3.000
 97B  C1    C2   C7    117.38  3.000
 97B  C3    C2   C7    123.18  3.000
 97B  C4    C3   C2    119.01  3.000
 97B  C4    C3   C10   118.40  3.000
 97B  C2    C3   C10   122.56  3.000
 97B  H4    C4   C5    119.20  3.000
 97B  H4    C4   C3    119.29  3.000
 97B  C5    C4   C3    121.51  3.000
 97B  H5    C5   C6    120.82  3.000
 97B  H5    C5   C4    120.37  3.000
 97B  C6    C5   C4    118.82  3.000
 97B  H1    C1   C6    119.61  3.000
 97B  H1    C1   C2    120.12  3.000
 97B  C6    C1   C2    120.27  3.000
 97B  CL1   C6   C1    119.43  3.000
 97B  CL1   C6   C5    119.60  3.000
 97B  C1    C6   C5    120.97  3.000
 97B  C30   C11  C26   116.35  3.000
 97B  C30   C11  C7    120.94  3.000
 97B  C26   C11  C7    122.71  3.000
 97B  C27   C26  F2    118.78  3.000
 97B  C27   C26  C11   122.72  3.000
 97B  F2    C26  C11   118.48  3.000
 97B  H27   C27  C28   121.26  3.000
 97B  H27   C27  C26   120.20  3.000
 97B  C28   C27  C26   118.55  3.000
 97B  H28   C28  C29   119.51  3.000
 97B  H28   C28  C27   119.47  3.000
 97B  C29   C28  C27   121.03  3.000
 97B  H29   C29  C30   120.45  3.000
 97B  H29   C29  C28   121.44  3.000
 97B  C30   C29  C28   118.11  3.000
 97B  F1    C30  C29   119.21  3.000
 97B  F1    C30  C11   117.54  3.000
 97B  C29   C30  C11   123.25  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
 97B  CONST_01  C14  C19  C18  C17     0.00   0.0  0
 97B  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 97B  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 97B  CONST_04  C15  C14  C19  C18     0.00   0.0  0
 97B  CONST_05  C16  C17  C18  C19     0.00   0.0  0
 97B  CONST_06  C16  C15  C14  C19     0.00   0.0  0
 97B  CONST_07  C9   C10  N3   C13     0.00   0.0  0
 97B  CONST_08  C3   C10  N3   C13   180.00   0.0  0
 97B  CONST_09  C9   C12  N2   C13     0.00   0.0  0
 97B  CONST_10  C12  N2   C13  N3      0.00   0.0  0
 97B  CONST_11  C12  C9   C10  N3      0.00   0.0  0
 97B  CONST_14  C10  N3   C13  N2      0.00   0.0  0
 97B  CONST_15  C10  C9   C12  N2      0.00   0.0  0
 97B  CONST_16  C3   C10  C9   C12   180.00   0.0  0
 97B  CONST_19  C1   C2   C3   C10   180.00   0.0  0
 97B  CONST_20  C5   C4   C3   C10   180.00   0.0  0
 97B  CONST_21  C5   C4   C3   C2      0.00   0.0  0
 97B  CONST_22  C5   C6   C1   C2      0.00   0.0  0
 97B  CONST_23  C6   C1   C2   C3      0.00   0.0  0
 97B  CONST_24  C6   C5   C4   C3      0.00   0.0  0
 97B  CONST_25  C1   C2   C3   C4      0.00   0.0  0
 97B  CONST_26  C1   C6   C5   C4      0.00   0.0  0
 97B  CONST_27  C28  C27  C26  C11     0.00   0.0  0
 97B  CONST_28  C28  C29  C30  C11     0.00   0.0  0
 97B  CONST_29  C29  C30  C11  C26     0.00   0.0  0
 97B  CONST_30  C29  C28  C27  C26     0.00   0.0  0
 97B  CONST_31  C30  C11  C26  C27     0.00   0.0  0
 97B  CONST_32  C30  C29  C28  C27     0.00   0.0  0
 97B  CONST_33  C27  C26  C11  C7    180.00   0.0  0
 97B  CONST_34  C29  C30  C11  C7    180.00   0.0  0
 97B  CONST_35  C19  C18  C17  C20   180.00   0.0  0
 97B  CONST_36  C15  C16  C17  C20   180.00   0.0  0
 97B  CONST_37  N4   C14  C19  C18   180.00   0.0  0
 97B  CONST_38  N4   C14  C15  C16   180.00   0.0  0
 97B  CONST_39  C10  N3   C13  N4    180.00   0.0  0
 97B  CONST_40  C12  N2   C13  N4    180.00   0.0  0
 97B  CONST_41  F2   C26  C11  C7      0.00   0.0  0
 97B  CONST_42  F1   C30  C11  C7      0.00   0.0  0
 97B  CONST_43  CL1  C6   C1   C2    180.00   0.0  0
 97B  CONST_44  CL1  C6   C5   C4    180.00   0.0  0
 97B  CONST_45  F1   C30  C11  C26   180.00   0.0  0
 97B  CONST_46  C30  C11  C26  F2    180.00   0.0  0
 97B  CONST_47  C28  C27  C26  F2    180.00   0.0  0
 97B  CONST_48  F1   C30  C29  C28   180.00   0.0  0
 97B  CONST_50  C17  C20  N5   C21   180.00   0.0  0
 97B  CONST_51  H19  C19  C18  C17   180.00   0.0  0
 97B  CONST_52  H15  C15  C16  C17   180.00   0.0  0
 97B  CONST_53  H16  C16  C17  C18   180.00   0.0  0
 97B  CONST_54  H18  C18  C17  C16   180.00   0.0  0
 97B  CONST_55  H12  C12  N2   C13   180.00   0.0  0
 97B  CONST_56  H4   C4   C3   C10     0.00   0.0  0
 97B  CONST_57  H1   C1   C2   C7      0.00   0.0  0
 97B  CONST_58  H5   C5   C4   C3    180.00   0.0  0
 97B  CONST_59  H27  C27  C26  C11   180.00   0.0  0
 97B  CONST_60  H29  C29  C30  C11   180.00   0.0  0
 97B  CONST_61  H28  C28  C27  C26   180.00   0.0  0
 97B  CONST_63  C21  N5   C20  O1      0.00   0.0  0
 97B  Var_01    N6   C23  C24  N5    -55.21  30.0  1
 97B  Var_02    N6   C22  C21  N5     56.84  30.0  1
 97B  Var_03    C22  C21  N5   C24   -55.42  30.0  1
 97B  Var_04    C22  N6   C23  C24    58.01  30.0  1
 97B  Var_05    C21  N5   C24  C23    54.10  30.0  1
 97B  Var_06    C21  C22  N6   C23   -58.32  30.0  1
 97B  Var_07    N1   C8   C9   C12  -110.76  30.0  1
 97B  Var_08    C2   C7   N1   C8     -0.00  30.0  1
 97B  Var_09    C3   C2   C7   N1     43.75  30.0  1
 97B  Var_10    C26  C11  C7   N1     56.76  30.0  2
 97B  Var_11    C18  C17  C20  N5    140.76  30.0  2
 97B  Var_12    C13  N4   C14  C19   177.71  30.0  2
 97B  Var_13    N3   C13  N4   C14  -179.14  30.0  2
 97B  Var_14    H25  C25  N6   C23    59.86  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
 97B  plan-1  C20  0.020
 97B  plan-1  C17  0.020
 97B  plan-1  C18  0.020
 97B  plan-1  C19  0.020
 97B  plan-1  C16  0.020
 97B  plan-1  C15  0.020
 97B  plan-1  C14  0.020
 97B  plan-1  N4   0.020
 97B  plan-1  H18  0.020
 97B  plan-1  H19  0.020
 97B  plan-1  H16  0.020
 97B  plan-1  H15  0.020
 97B  plan-2  N4   0.020
 97B  plan-2  C13  0.020
 97B  plan-2  N3   0.020
 97B  plan-2  N2   0.020
 97B  plan-2  C12  0.020
 97B  plan-2  C9   0.020
 97B  plan-2  C10  0.020
 97B  plan-2  C8   0.020
 97B  plan-2  C3   0.020
 97B  plan-2  H12  0.020
 97B  plan-3  C10  0.020
 97B  plan-3  C7   0.020
 97B  plan-3  C2   0.020
 97B  plan-3  C3   0.020
 97B  plan-3  C4   0.020
 97B  plan-3  C5   0.020
 97B  plan-3  C1   0.020
 97B  plan-3  C6   0.020
 97B  plan-3  CL1  0.020
 97B  plan-3  H4   0.020
 97B  plan-3  H5   0.020
 97B  plan-3  H1   0.020
 97B  plan-4  C7   0.020
 97B  plan-4  C11  0.020
 97B  plan-4  C26  0.020
 97B  plan-4  F2   0.020
 97B  plan-4  C27  0.020
 97B  plan-4  C28  0.020
 97B  plan-4  C29  0.020
 97B  plan-4  C30  0.020
 97B  plan-4  F1   0.020
 97B  plan-4  H27  0.020
 97B  plan-4  H28  0.020
 97B  plan-4  H29  0.020
 97B  plan-5  O1   0.020
 97B  plan-5  C20  0.020
 97B  plan-5  N5   0.020
 97B  plan-5  C24  0.020
 97B  plan-5  C21  0.020
 97B  plan-5  C17  0.020

