# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 23:13:27 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)\N=C/1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[C@@H](CN/1)Cc4c(Cl)cccc4Cl
#
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
 9C9  9C9  2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide  ligand  66  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9C9
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
 9C9  C1   C   C     0   0.597    2.0293  -0.3369  -1.3059
 9C9  O2   O   O     0  -0.473    1.1580  -0.9829  -1.8645
 9C9  C6   C   CR6   0  -0.120    1.9420  -2.3270   1.7384
 9C9  C7   C   CR16  0  -0.176    0.9250  -3.1936   2.1093
 9C9  C8   C   CR16  0  -0.296    0.7074  -4.3430   1.3727
 9C9  C9   C   CR16  0  -0.184    1.5234  -4.6364   0.2934
 9C9  C10  C   CR6   0  -0.133    2.5243  -3.7463  -0.0561
 9C9  CL2  CL  CL    0  -0.117    3.5636  -4.2096  -1.3682
 9C9  C5   C   CR6   0   0.298    2.7519  -2.5431   0.6198
 9C9  C4   C   CH2   0  -0.493    3.7908  -1.5586   0.1532
 9C9  C3   C   CH1   0  -0.426    3.4396  -0.8896  -1.1925
 9C9  C11  C   CH2   0  -0.282    4.4990   0.0954  -1.6742
 9C9  N12  N   NH1   0  -0.635    4.8425   1.1792  -0.7792
 9C9  C13  C   C     0   0.463    3.9611   2.0334  -0.2075
 9C9  N14  N   N     0  -0.351    4.2530   3.2190   0.1972
 9C9  N62  N   NT    0  -0.344    5.6054   3.5749  -0.0565
 9C9  C63  C   CH3   0  -0.510    6.3901   3.3423   1.1455
 9C9  C68  C   CH3   0  -0.497    5.6402   4.9722  -0.4355
 9C9  C15  C   CH2   0  -0.401    2.5880   1.5562   0.1704
 9C9  N16  N   NT    0  -0.446    1.7917   0.9277  -0.8725
 9C9  C17  C   CH2   0  -0.470    0.4469   1.4091  -1.0659
 9C9  C19  C   C     0   0.549   -0.5388   0.6858  -0.1540
 9C9  O30  O   O     0  -0.436   -0.1776   0.1513   0.8728
 9C9  N20  N   NH1   0  -0.752   -1.8227   0.7433  -0.5876
 9C9  C21  C   CR6   0   0.407   -2.9751   0.2826   0.0591
 9C9  C25  C   CR16  0  -0.458   -4.1934   0.8070  -0.3714
 9C9  C26  C   CR6   0   0.127   -5.4008   0.4015   0.1908
 9C9  C27  C   CR16  0  -0.356   -5.3732  -0.5520   1.2115
 9C9  C28  C   CR16  0  -0.227   -4.1649  -1.0813   1.6299
 9C9  C29  C   CR16  0  -0.333   -2.9600  -0.6807   1.0683
 9C9  C60  C   CR5   0  -0.138   -6.6611   0.9716  -0.2780
 9C9  C64  C   CR15  0  -0.100   -6.8674   2.1301  -1.0545
 9C9  N63  N   N     0  -0.278   -8.1486   2.3397  -1.2848
 9C9  N71  N   NR5   0  -0.265   -8.7840   1.3421  -0.6782
 9C9  C67  C   CH3   0  -0.506  -10.2225   1.2490  -0.7502
 9C9  C61  C   CR15  0   0.016   -7.9430   0.4984  -0.0626
 9C9  H1   H   HCR6  0   0.281    0.3157  -2.9766   2.9753
 9C9  H2   H   HCR6  0   0.277   -0.0832  -5.0249   1.6545
 9C9  H3   H   HCR6  0   0.284    1.3877  -5.5511  -0.2665
 9C9  H4   H   HCH2  0   0.262    3.9718  -0.8120   0.9229
 9C9  H5   H   HCH2  0   0.279    4.7457  -2.0712   0.0130
 9C9  H6   H   HCH1  0   0.291    3.4522  -1.6732  -1.9503
 9C9  H7   H   HCH2  0   0.263    5.4182  -0.4679  -1.8369
 9C9  H8   H   HCH2  0   0.252    4.1892   0.4733  -2.6553
 9C9  H9   H   HNH1  0   0.392    5.7070   1.6505  -1.0190
 9C9  H10  H   HCH3  0   0.234    6.3849   2.2822   1.4008
 9C9  H11  H   HCH3  0   0.232    7.4241   3.6360   0.9627
 9C9  H12  H   HCH3  0   0.203    6.0186   3.9065   2.0117
 9C9  H13  H   HCH3  0   0.195    5.2324   5.6363   0.3389
 9C9  H14  H   HCH3  0   0.228    6.6721   5.2659  -0.6286
 9C9  H15  H   HCH3  0   0.233    5.0699   5.1248  -1.3515
 9C9  H16  H   HCH2  0   0.275    2.6693   0.8980   1.0358
 9C9  H17  H   HCH2  0   0.289    2.0499   2.4339   0.5172
 9C9  H18  H   HCH2  0   0.308    0.4138   2.4758  -0.8346
 9C9  H19  H   HCH2  0   0.290    0.1552   1.3101  -2.1126
 9C9  H20  H   HNH1  0   0.416   -1.9866   1.2651  -1.4356
 9C9  H21  H   HCR6  0   0.262   -4.1933   1.5439  -1.1667
 9C9  H22  H   HCR6  0   0.248   -6.2920  -0.8752   1.6839
 9C9  H23  H   HCR6  0   0.258   -4.1529  -1.8256   2.4155
 9C9  H24  H   HCR6  0   0.279   -2.0365  -1.1190   1.4100
 9C9  H25  H   HCR5  0   0.259   -6.1291   2.8193  -1.4371
 9C9  H26  H   HCH3  0   0.261  -10.5428   1.1036  -1.7802
 9C9  H27  H   HCH3  0   0.259  -10.5514   0.4020  -0.1556
 9C9  H28  H   HCH3  0   0.262  -10.6783   2.1556  -0.3581
 9C9  H29  H   HCR5  0   0.293   -8.3034  -0.3708   0.4639
 9C9  CL1  CL  CL    0  -0.117    2.2206  -0.9755   2.7893

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
 9C9  C28  C29  aromatic  1.388  0.020  1.388
 9C9  C28  C27  aromatic  1.384  0.020  1.384
 9C9  C29  C21  aromatic  1.395  0.020  1.395
 9C9  C27  C26  aromatic  1.397  0.020  1.397
 9C9  C21  N20  single    1.399  0.020  1.399
 9C9  C21  C25  aromatic  1.394  0.020  1.394
 9C9  C26  C25  aromatic  1.392  0.020  1.392
 9C9  C26  C60  single    1.461  0.020  1.461
 9C9  N20  C19  single    1.356  0.020  1.356
 9C9  C61  C60  aromatic  1.383  0.020  1.383
 9C9  C61  N71  aromatic  1.341  0.020  1.341
 9C9  C60  C64  aromatic  1.410  0.020  1.410
 9C9  O2   C1   double    1.220  0.020  1.220
 9C9  CL2  C10  single    1.737  0.020  1.737
 9C9  N71  C67  single    1.443  0.020  1.443
 9C9  N71  N63  aromatic  1.329  0.020  1.329
 9C9  C19  C17  single    1.525  0.020  1.525
 9C9  C19  O30  double    1.213  0.020  1.213
 9C9  C64  N63  aromatic  1.318  0.020  1.318
 9C9  C17  N16  single    1.441  0.020  1.441
 9C9  C1   N16  single    1.358  0.020  1.358
 9C9  C1   C3   single    1.519  0.020  1.519
 9C9  C4   C3   single    1.543  0.020  1.543
 9C9  C4   C5   single    1.505  0.020  1.505
 9C9  C10  C5   aromatic  1.399  0.020  1.399
 9C9  C10  C9   aromatic  1.384  0.020  1.384
 9C9  N16  C15  single    1.455  0.020  1.455
 9C9  C3   C11  single    1.525  0.020  1.525
 9C9  C5   C6   aromatic  1.398  0.020  1.398
 9C9  C9   C8   aromatic  1.385  0.020  1.385
 9C9  C11  N12  single    1.447  0.020  1.447
 9C9  C15  C13  single    1.502  0.020  1.502
 9C9  N12  C13  single    1.354  0.020  1.354
 9C9  C6   C7   aromatic  1.387  0.020  1.387
 9C9  C6   CL1  single    1.735  0.020  1.735
 9C9  C8   C7   aromatic  1.382  0.020  1.382
 9C9  C13  N14  double    1.286  0.020  1.286
 9C9  C63  N62  single    1.454  0.020  1.454
 9C9  N14  N62  single    1.421  0.020  1.421
 9C9  N62  C68  single    1.448  0.020  1.448
 9C9  C7   H1   single    0.930  0.020  1.080
 9C9  C8   H2   single    0.930  0.020  1.080
 9C9  C9   H3   single    0.930  0.020  1.080
 9C9  C4   H4   single    0.970  0.020  1.090
 9C9  C4   H5   single    0.970  0.020  1.090
 9C9  C3   H6   single    0.970  0.020  1.090
 9C9  C11  H7   single    0.970  0.020  1.090
 9C9  C11  H8   single    0.970  0.020  1.090
 9C9  N12  H9   single    0.890  0.020  1.040
 9C9  C63  H10  single    0.970  0.020  1.090
 9C9  C63  H11  single    0.970  0.020  1.090
 9C9  C63  H12  single    0.970  0.020  1.090
 9C9  C68  H13  single    0.970  0.020  1.090
 9C9  C68  H14  single    0.970  0.020  1.090
 9C9  C68  H15  single    0.970  0.020  1.090
 9C9  C15  H16  single    0.970  0.020  1.090
 9C9  C15  H17  single    0.970  0.020  1.090
 9C9  C17  H18  single    0.970  0.020  1.090
 9C9  C17  H19  single    0.970  0.020  1.090
 9C9  N20  H20  single    0.860  0.020  1.020
 9C9  C25  H21  single    0.930  0.020  1.080
 9C9  C27  H22  single    0.930  0.020  1.080
 9C9  C28  H23  single    0.930  0.020  1.080
 9C9  C29  H24  single    0.930  0.020  1.080
 9C9  C64  H25  single    0.930  0.020  1.080
 9C9  C67  H26  single    0.970  0.020  1.090
 9C9  C67  H27  single    0.970  0.020  1.090
 9C9  C67  H28  single    0.970  0.020  1.090
 9C9  C61  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
 9C9  N16  C1   C3   118.52  3.000
 9C9  C3   C1   O2   120.30  3.000
 9C9  N16  C1   O2   120.96  3.000
 9C9  C5   C6   C7   122.84  3.000
 9C9  C7   C6   CL1  116.28  3.000
 9C9  C5   C6   CL1  120.81  3.000
 9C9  H1   C7   C8   120.33  3.000
 9C9  H1   C7   C6   120.15  3.000
 9C9  C8   C7   C6   119.51  3.000
 9C9  H2   C8   C9   120.03  3.000
 9C9  H2   C8   C7   120.03  3.000
 9C9  C9   C8   C7   119.92  3.000
 9C9  H3   C9   C10  120.27  3.000
 9C9  H3   C9   C8   120.60  3.000
 9C9  C10  C9   C8   119.13  3.000
 9C9  C5   C10  CL2  119.81  3.000
 9C9  C5   C10  C9   123.28  3.000
 9C9  CL2  C10  C9   116.87  3.000
 9C9  C4   C5   C10  121.67  3.000
 9C9  C10  C5   C6   115.18  3.000
 9C9  C4   C5   C6   123.15  3.000
 9C9  H5   C4   H4   105.51  3.000
 9C9  H5   C4   C3   106.88  3.000
 9C9  H4   C4   C3   110.94  3.000
 9C9  H5   C4   C5   109.64  3.000
 9C9  H4   C4   C5   110.15  3.000
 9C9  C3   C4   C5   113.37  3.000
 9C9  H6   C3   C11  103.70  3.000
 9C9  H6   C3   C4   106.97  3.000
 9C9  C11  C3   C4   113.42  3.000
 9C9  H6   C3   C1   102.73  3.000
 9C9  C11  C3   C1   112.73  3.000
 9C9  C4   C3   C1   115.73  3.000
 9C9  H8   C11  H7   106.43  3.000
 9C9  H8   C11  N12  111.26  3.000
 9C9  H7   C11  N12  106.21  3.000
 9C9  H8   C11  C3   108.01  3.000
 9C9  H7   C11  C3   107.40  3.000
 9C9  N12  C11  C3   116.96  3.000
 9C9  H9   N12  C13  111.21  3.000
 9C9  H9   N12  C11  113.86  3.000
 9C9  C13  N12  C11  125.39  3.000
 9C9  C15  C13  N14  114.90  3.000
 9C9  N14  C13  N12  124.51  3.000
 9C9  C15  C13  N12  120.06  3.000
 9C9  N62  N14  C13  112.99  3.000
 9C9  C68  N62  C63  110.96  3.000
 9C9  C68  N62  N14  108.13  3.000
 9C9  C63  N62  N14  109.02  3.000
 9C9  H12  C63  H11  108.33  3.000
 9C9  H12  C63  H10  108.25  3.000
 9C9  H11  C63  H10  107.80  3.000
 9C9  H12  C63  N62  112.77  3.000
 9C9  H11  C63  N62  109.27  3.000
 9C9  H10  C63  N62  110.27  3.000
 9C9  H15  C68  H14  107.99  3.000
 9C9  H15  C68  H13  108.28  3.000
 9C9  H14  C68  H13  108.26  3.000
 9C9  H15  C68  N62  110.03  3.000
 9C9  H14  C68  N62  109.21  3.000
 9C9  H13  C68  N62  112.94  3.000
 9C9  H17  C15  H16  105.75  3.000
 9C9  H17  C15  N16  107.86  3.000
 9C9  H16  C15  N16  110.42  3.000
 9C9  H17  C15  C13  106.05  3.000
 9C9  H16  C15  C13  108.87  3.000
 9C9  N16  C15  C13  117.21  3.000
 9C9  C17  N16  C15  117.55  3.000
 9C9  C15  N16  C1   122.37  3.000
 9C9  C17  N16  C1   115.56  3.000
 9C9  H19  C17  H18  106.48  3.000
 9C9  H19  C17  C19  110.96  3.000
 9C9  H18  C17  C19  108.49  3.000
 9C9  H19  C17  N16  110.35  3.000
 9C9  H18  C17  N16  109.03  3.000
 9C9  C19  C17  N16  111.37  3.000
 9C9  N20  C19  O30  124.84  3.000
 9C9  O30  C19  C17  121.52  3.000
 9C9  N20  C19  C17  113.61  3.000
 9C9  H20  N20  C21  115.14  3.000
 9C9  H20  N20  C19  116.38  3.000
 9C9  C21  N20  C19  128.15  3.000
 9C9  C29  C21  C25  119.50  3.000
 9C9  C25  C21  N20  116.93  3.000
 9C9  C29  C21  N20  123.55  3.000
 9C9  H21  C25  C26  119.62  3.000
 9C9  H21  C25  C21  118.81  3.000
 9C9  C26  C25  C21  121.57  3.000
 9C9  C60  C26  C27  121.20  3.000
 9C9  C60  C26  C25  120.33  3.000
 9C9  C27  C26  C25  118.47  3.000
 9C9  H22  C27  C28  119.67  3.000
 9C9  H22  C27  C26  120.38  3.000
 9C9  C28  C27  C26  119.95  3.000
 9C9  H23  C28  C29  118.85  3.000
 9C9  H23  C28  C27  119.48  3.000
 9C9  C29  C28  C27  121.67  3.000
 9C9  H24  C29  C28  119.87  3.000
 9C9  H24  C29  C21  121.29  3.000
 9C9  C28  C29  C21  118.85  3.000
 9C9  C61  C60  C64  103.37  3.000
 9C9  C64  C60  C26  128.60  3.000
 9C9  C61  C60  C26  128.03  3.000
 9C9  H25  C64  N63  120.07  3.000
 9C9  H25  C64  C60  128.27  3.000
 9C9  N63  C64  C60  111.66  3.000
 9C9  N71  N63  C64  105.40  3.000
 9C9  C61  N71  C67  127.40  3.000
 9C9  C67  N71  N63  120.14  3.000
 9C9  C61  N71  N63  112.45  3.000
 9C9  H28  C67  H27  109.01  3.000
 9C9  H28  C67  H26  109.21  3.000
 9C9  H27  C67  H26  108.96  3.000
 9C9  H28  C67  N71  110.23  3.000
 9C9  H27  C67  N71  108.96  3.000
 9C9  H26  C67  N71  110.43  3.000
 9C9  H29  C61  N71  121.45  3.000
 9C9  H29  C61  C60  131.41  3.000
 9C9  N71  C61  C60  107.13  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
 9C9  CONST_01  C9   C10  C5   C6      0.00   0.0  0
 9C9  CONST_02  C9   C8   C7   C6      0.00   0.0  0
 9C9  CONST_03  C10  C5   C6   C7      0.00   0.0  0
 9C9  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 9C9  CONST_05  C5   C10  C9   C8      0.00   0.0  0
 9C9  CONST_06  C5   C6   C7   C8      0.00   0.0  0
 9C9  CONST_07  C27  C28  C29  C21     0.00   0.0  0
 9C9  CONST_08  C27  C26  C25  C21     0.00   0.0  0
 9C9  CONST_09  C60  C26  C25  C21   180.00   0.0  0
 9C9  CONST_10  C28  C29  C21  C25     0.00   0.0  0
 9C9  CONST_11  C28  C27  C26  C25     0.00   0.0  0
 9C9  CONST_14  C29  C28  C27  C26     0.00   0.0  0
 9C9  CONST_15  C29  C21  C25  C26     0.00   0.0  0
 9C9  CONST_16  N71  C61  C60  C26   180.00   0.0  0
 9C9  CONST_17  N63  C64  C60  C26   180.00   0.0  0
 9C9  CONST_20  C60  C26  C27  C28   180.00   0.0  0
 9C9  CONST_21  N63  N71  C61  C60     0.00   0.0  0
 9C9  CONST_22  N71  N63  C64  C60     0.00   0.0  0
 9C9  CONST_23  N71  C61  C60  C64     0.00   0.0  0
 9C9  CONST_24  C61  N71  N63  C64     0.00   0.0  0
 9C9  CONST_25  C61  C60  C64  N63     0.00   0.0  0
 9C9  CONST_26  C10  C5   C6   CL1   180.00   0.0  0
 9C9  CONST_27  C8   C7   C6   CL1   180.00   0.0  0
 9C9  CONST_28  CL2  C10  C5   C6    180.00   0.0  0
 9C9  CONST_29  C4   C5   C6   C7    180.00   0.0  0
 9C9  CONST_30  CL2  C10  C9   C8    180.00   0.0  0
 9C9  CONST_31  C4   C5   C10  C9    180.00   0.0  0
 9C9  CONST_32  C28  C29  C21  N20   180.00   0.0  0
 9C9  CONST_33  C26  C25  C21  N20   180.00   0.0  0
 9C9  CONST_34  C67  N71  C61  C60   180.00   0.0  0
 9C9  CONST_35  C67  N71  N63  C64   180.00   0.0  0
 9C9  CONST_36  H2   C8   C7   C6    180.00   0.0  0
 9C9  CONST_37  H3   C9   C8   C7    180.00   0.0  0
 9C9  CONST_38  H1   C7   C8   C9    180.00   0.0  0
 9C9  CONST_39  H23  C28  C29  C21   180.00   0.0  0
 9C9  CONST_40  H24  C29  C21  C25   180.00   0.0  0
 9C9  CONST_41  H22  C27  C26  C25   180.00   0.0  0
 9C9  CONST_42  H29  C61  C60  C26     0.00   0.0  0
 9C9  CONST_43  H25  C64  C60  C26     0.00   0.0  0
 9C9  CONST_44  H21  C25  C26  C27   180.00   0.0  0
 9C9  CONST_47  H20  N20  C21  C25     0.00   0.0  0
 9C9  CONST_48  C21  N20  C19  C17   180.00   0.0  0
 9C9  CONST_49  C21  N20  C19  O30     0.00   0.0  0
 9C9  Var_01    C3   C4   C5   C6   -111.52  30.0  3
 9C9  Var_02    H26  C67  N71  N63    63.13  30.0  2
 9C9  Var_03    C63  N62  N14  C13   -97.11  30.0  3
 9C9  Var_04    N20  C19  C17  N16  -158.56  30.0  1
 9C9  Var_05    H10  C63  N62  N14    62.99  30.0  3
 9C9  Var_06    H13  C68  N62  N14    59.14  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
 9C9  chir_01  C3  C1  C4  C11  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
 9C9  plan-1  C26  0.020
 9C9  plan-1  C60  0.020
 9C9  plan-1  C64  0.020
 9C9  plan-1  N63  0.020
 9C9  plan-1  N71  0.020
 9C9  plan-1  C67  0.020
 9C9  plan-1  C61  0.020
 9C9  plan-1  H25  0.020
 9C9  plan-1  H29  0.020
 9C9  plan-2  C6   0.020
 9C9  plan-2  C7   0.020
 9C9  plan-2  C8   0.020
 9C9  plan-2  C9   0.020
 9C9  plan-2  C10  0.020
 9C9  plan-2  CL2  0.020
 9C9  plan-2  C5   0.020
 9C9  plan-2  C4   0.020
 9C9  plan-2  H1   0.020
 9C9  plan-2  H2   0.020
 9C9  plan-2  H3   0.020
 9C9  plan-2  CL1  0.020
 9C9  plan-3  N20  0.020
 9C9  plan-3  C21  0.020
 9C9  plan-3  C25  0.020
 9C9  plan-3  C26  0.020
 9C9  plan-3  C27  0.020
 9C9  plan-3  C28  0.020
 9C9  plan-3  C29  0.020
 9C9  plan-3  C60  0.020
 9C9  plan-3  H21  0.020
 9C9  plan-3  H22  0.020
 9C9  plan-3  H23  0.020
 9C9  plan-3  H24  0.020
 9C9  plan-4  C1   0.020
 9C9  plan-4  O2   0.020
 9C9  plan-4  C3   0.020
 9C9  plan-4  C15  0.020
 9C9  plan-4  N16  0.020
 9C9  plan-4  C17  0.020
 9C9  plan-5  C17  0.020
 9C9  plan-5  C19  0.020
 9C9  plan-5  O30  0.020
 9C9  plan-5  N20  0.020
 9C9  plan-5  C21  0.020
 9C9  plan-5  H20  0.020
 9C9  plan-6  C11  0.020
 9C9  plan-6  N12  0.020
 9C9  plan-6  C13  0.020
 9C9  plan-6  N14  0.020
 9C9  plan-6  N62  0.020
 9C9  plan-6  C15  0.020
 9C9  plan-6  H9   0.020

