# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 14:52:46 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Nc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)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
 2Q9  2Q9  2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one  ligand  66  32  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2Q9
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
 2Q9  N    N  NH1   0  -0.702   3.1784   1.3360  -1.3150
 2Q9  C    C  CH3   0  -0.660   2.0062   3.5136  -1.3844
 2Q9  C20  C  C     0   0.308  -4.2142   1.0631   0.6619
 2Q9  C21  C  CH2   0  -0.543  -3.8299   2.3635   1.3415
 2Q9  C22  C  CT    0  -0.134  -2.4490   2.9235   0.9660
 2Q9  C25  C  CH3   0  -0.642  -2.1426   4.1316   1.8481
 2Q9  C24  C  CH3   0  -0.637  -2.4382   3.3628  -0.4999
 2Q9  C23  C  CH2   0  -0.484  -1.3777   1.8461   1.2035
 2Q9  C12  C  CR5   0   0.368  -1.8047   0.5624   0.5907
 2Q9  C13  C  CR5   0  -0.171  -3.1124   0.1818   0.3566
 2Q9  C14  C  CR5   0   0.030  -3.0854  -1.1329  -0.2052
 2Q9  C18  C  CH2   0  -0.513  -4.1643  -2.0352  -0.7006
 2Q9  C17  C  CH2   0  -0.296  -3.5404  -3.1344  -1.5571
 2Q9  N3   N  NT    0  -0.419  -2.3778  -3.7199  -0.9073
 2Q9  C19  C  CH3   0  -0.522  -1.9593  -4.9451  -1.5495
 2Q9  C16  C  CH2   0  -0.315  -1.2697  -2.7858  -0.8185
 2Q9  C15  C  CR5   0   0.260  -1.7785  -1.4999  -0.2688
 2Q9  N2   N  NR5   0  -0.672  -0.9997  -0.4605   0.2106
 2Q9  C5   C  CR6   0   0.335   0.4171  -0.4550   0.2669
 2Q9  C4   C  CR16  0  -0.416   1.1044   0.4059  -0.5594
 2Q9  C6   C  CR16  0  -0.402   1.0728  -1.2974   1.1551
 2Q9  C7   C  CR6   0   0.115   2.4559  -1.2670   1.1990
 2Q9  C11  C  CH2   0  -0.528   3.1919  -2.1398   2.1737
 2Q9  C10  C  CH2   0  -0.280   4.5181  -2.5747   1.5921
 2Q9  N1   N  NH1   0  -0.636   5.2380  -1.4055   1.1376
 2Q9  C9   C  C     0   0.548   4.6694  -0.3813   0.4814
 2Q9  O    O  O     0  -0.514   5.3629   0.5199  -0.0014
 2Q9  C8   C  CR6   0  -0.189   3.1896  -0.3954   0.3818
 2Q9  C3   C  CR6   0   0.412   2.5105   0.4828  -0.5117
 2Q9  C1   C  CH1   0  -0.100   2.5669   2.3313  -2.1731
 2Q9  C2   C  CH3   0  -0.668   3.6020   2.7943  -3.1881
 2Q9  H1   H  HNH1  0   0.401   4.1680   1.4171  -1.1208
 2Q9  H2   H  HCH3  0   0.230   1.2858   3.1978  -0.6277
 2Q9  H3   H  HCH3  0   0.228   2.8090   4.0491  -0.8750
 2Q9  H4   H  HCH3  0   0.233   1.4998   4.2127  -2.0512
 2Q9  H5   H  HCH2  0   0.256  -4.6061   3.1092   1.1509
 2Q9  H6   H  HCH2  0   0.268  -3.8541   2.1651   2.4214
 2Q9  H7   H  HCH3  0   0.230  -1.1646   4.5532   1.6065
 2Q9  H8   H  HCH3  0   0.233  -2.8872   4.9170   1.7062
 2Q9  H9   H  HCH3  0   0.228  -2.1392   3.8616   2.9061
 2Q9  H10  H  HCH3  0   0.234  -2.6529   2.5412  -1.1852
 2Q9  H11  H  HCH3  0   0.233  -3.1847   4.1399  -0.6750
 2Q9  H12  H  HCH3  0   0.225  -1.4636   3.7739  -0.7737
 2Q9  H13  H  HCH2  0   0.262  -0.4160   2.1838   0.8090
 2Q9  H14  H  HCH2  0   0.268  -1.2313   1.7040   2.2812
 2Q9  H15  H  HCH2  0   0.234  -4.7123  -2.4782   0.1365
 2Q9  H16  H  HCH2  0   0.239  -4.8981  -1.4853  -1.2922
 2Q9  H17  H  HCH2  0   0.239  -4.2733  -3.9265  -1.7216
 2Q9  H18  H  HCH2  0   0.198  -3.2836  -2.7272  -2.5502
 2Q9  H20  H  HCH3  0   0.195  -1.6572  -4.8081  -2.5995
 2Q9  H21  H  HCH3  0   0.234  -1.1106  -5.3740  -1.0145
 2Q9  H22  H  HCH3  0   0.238  -2.7701  -5.6739  -1.5277
 2Q9  H23  H  HCH2  0   0.256  -0.4969  -3.2176  -0.1754
 2Q9  H24  H  HCH2  0   0.213  -0.7921  -2.6149  -1.8013
 2Q9  H25  H  HCR6  0   0.280   0.5428   1.0288  -1.2414
 2Q9  H26  H  HCR6  0   0.262   0.5143  -1.9528   1.8109
 2Q9  H27  H  HCH2  0   0.266   3.3631  -1.5827   3.1002
 2Q9  H28  H  HCH2  0   0.267   2.5933  -3.0129   2.4341
 2Q9  H29  H  HCH2  0   0.266   5.1224  -3.0773   2.3447
 2Q9  H30  H  HCH2  0   0.241   4.3606  -3.2812   0.7702
 2Q9  H31  H  HNH1  0   0.401   6.2465  -1.4284   1.1450
 2Q9  H32  H  HCH1  0   0.237   1.7515   1.8566  -2.7275
 2Q9  H33  H  HCH3  0   0.227   4.4394   3.2913  -2.6939
 2Q9  H34  H  HCH3  0   0.240   3.9922   1.9551  -3.7643
 2Q9  H35  H  HCH3  0   0.240   3.1576   3.5059  -3.8831
 2Q9  O1   O  O     0  -0.435  -5.3813   0.7799   0.4376

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
 2Q9  C    C1   single    1.528  0.020  1.528
 2Q9  C1   C2   single    1.522  0.020  1.522
 2Q9  C1   N    single    1.450  0.020  1.450
 2Q9  C24  C22  single    1.530  0.020  1.530
 2Q9  N    C3   single    1.349  0.020  1.349
 2Q9  O    C9   double    1.235  0.020  1.235
 2Q9  C3   C4   aromatic  1.409  0.020  1.409
 2Q9  C3   C8   aromatic  1.425  0.020  1.425
 2Q9  C25  C22  single    1.527  0.020  1.527
 2Q9  C22  C23  single    1.538  0.020  1.538
 2Q9  C22  C21  single    1.537  0.020  1.537
 2Q9  C9   C8   single    1.483  0.020  1.483
 2Q9  C9   N1   single    1.343  0.020  1.343
 2Q9  C4   C5   aromatic  1.377  0.020  1.377
 2Q9  C8   C7   aromatic  1.402  0.020  1.402
 2Q9  C23  C12  single    1.485  0.020  1.485
 2Q9  N1   C10  single    1.446  0.020  1.446
 2Q9  C21  C20  single    1.517  0.020  1.517
 2Q9  C5   N2   single    1.418  0.020  1.418
 2Q9  C5   C6   aromatic  1.389  0.020  1.389
 2Q9  C12  N2   aromatic  1.356  0.020  1.356
 2Q9  C12  C13  aromatic  1.382  0.020  1.382
 2Q9  C20  O1   double    1.222  0.020  1.222
 2Q9  C20  C13  single    1.444  0.020  1.444
 2Q9  C7   C6   aromatic  1.384  0.020  1.384
 2Q9  C7   C11  single    1.501  0.020  1.501
 2Q9  N2   C15  aromatic  1.384  0.020  1.384
 2Q9  C13  C14  aromatic  1.430  0.020  1.430
 2Q9  C15  C14  aromatic  1.359  0.020  1.359
 2Q9  C15  C16  single    1.488  0.020  1.488
 2Q9  C14  C18  single    1.491  0.020  1.491
 2Q9  C11  C10  single    1.512  0.020  1.512
 2Q9  C16  N3   single    1.452  0.020  1.452
 2Q9  C18  C17  single    1.527  0.020  1.527
 2Q9  C17  N3   single    1.455  0.020  1.455
 2Q9  N3   C19  single    1.445  0.020  1.445
 2Q9  N    H1   single    0.860  0.020  1.020
 2Q9  C    H2   single    0.970  0.020  1.090
 2Q9  C    H3   single    0.970  0.020  1.090
 2Q9  C    H4   single    0.970  0.020  1.090
 2Q9  C21  H5   single    0.970  0.020  1.090
 2Q9  C21  H6   single    0.970  0.020  1.090
 2Q9  C25  H7   single    0.970  0.020  1.090
 2Q9  C25  H8   single    0.970  0.020  1.090
 2Q9  C25  H9   single    0.970  0.020  1.090
 2Q9  C24  H10  single    0.970  0.020  1.090
 2Q9  C24  H11  single    0.970  0.020  1.090
 2Q9  C24  H12  single    0.970  0.020  1.090
 2Q9  C23  H13  single    0.970  0.020  1.090
 2Q9  C23  H14  single    0.970  0.020  1.090
 2Q9  C18  H15  single    0.970  0.020  1.090
 2Q9  C18  H16  single    0.970  0.020  1.090
 2Q9  C17  H17  single    0.970  0.020  1.090
 2Q9  C17  H18  single    0.970  0.020  1.090
 2Q9  C19  H20  single    0.970  0.020  1.090
 2Q9  C19  H21  single    0.970  0.020  1.090
 2Q9  C19  H22  single    0.970  0.020  1.090
 2Q9  C16  H23  single    0.970  0.020  1.090
 2Q9  C16  H24  single    0.970  0.020  1.090
 2Q9  C4   H25  single    0.930  0.020  1.080
 2Q9  C6   H26  single    0.930  0.020  1.080
 2Q9  C11  H27  single    0.970  0.020  1.090
 2Q9  C11  H28  single    0.970  0.020  1.090
 2Q9  C10  H29  single    0.970  0.020  1.090
 2Q9  C10  H30  single    0.970  0.020  1.090
 2Q9  N1   H31  single    0.860  0.020  1.020
 2Q9  C1   H32  single    0.970  0.020  1.090
 2Q9  C2   H33  single    0.970  0.020  1.090
 2Q9  C2   H34  single    0.970  0.020  1.090
 2Q9  C2   H35  single    0.970  0.020  1.090

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
 2Q9  H1   N    C1   118.11  3.000
 2Q9  H1   N    C3   114.88  3.000
 2Q9  C1   N    C3   125.32  3.000
 2Q9  H4   C    H3   108.21  3.000
 2Q9  H4   C    H2   107.63  3.000
 2Q9  H3   C    H2   107.69  3.000
 2Q9  H4   C    C1   110.53  3.000
 2Q9  H3   C    C1   110.53  3.000
 2Q9  H2   C    C1   112.10  3.000
 2Q9  C13  C20  C21  115.14  3.000
 2Q9  C13  C20  O1   123.28  3.000
 2Q9  C21  C20  O1   121.53  3.000
 2Q9  H6   C21  H5   106.20  3.000
 2Q9  H6   C21  C22  109.02  3.000
 2Q9  H5   C21  C22  110.29  3.000
 2Q9  H6   C21  C20  106.27  3.000
 2Q9  H5   C21  C20  109.08  3.000
 2Q9  C22  C21  C20  115.51  3.000
 2Q9  C23  C22  C24  110.13  3.000
 2Q9  C23  C22  C25  108.99  3.000
 2Q9  C24  C22  C25  108.96  3.000
 2Q9  C23  C22  C21  109.44  3.000
 2Q9  C25  C22  C21  109.12  3.000
 2Q9  C24  C22  C21  110.18  3.000
 2Q9  H9   C25  H8   107.82  3.000
 2Q9  H9   C25  H7   107.88  3.000
 2Q9  H8   C25  H7   107.72  3.000
 2Q9  H9   C25  C22  111.39  3.000
 2Q9  H8   C25  C22  110.94  3.000
 2Q9  H7   C25  C22  110.94  3.000
 2Q9  H12  C24  H11  107.57  3.000
 2Q9  H12  C24  H10  107.55  3.000
 2Q9  H11  C24  H10  107.50  3.000
 2Q9  H12  C24  C22  110.75  3.000
 2Q9  H11  C24  C22  110.67  3.000
 2Q9  H10  C24  C22  112.59  3.000
 2Q9  H14  C23  H13  106.09  3.000
 2Q9  H14  C23  C12  109.38  3.000
 2Q9  H13  C23  C12  111.79  3.000
 2Q9  H14  C23  C22  109.60  3.000
 2Q9  H13  C23  C22  109.92  3.000
 2Q9  C12  C23  C22  109.97  3.000
 2Q9  N2   C12  C13  107.85  3.000
 2Q9  C13  C12  C23  125.46  3.000
 2Q9  N2   C12  C23  126.65  3.000
 2Q9  C14  C13  C12  107.58  3.000
 2Q9  C14  C13  C20  131.21  3.000
 2Q9  C12  C13  C20  121.21  3.000
 2Q9  C15  C14  C18  121.12  3.000
 2Q9  C18  C14  C13  132.32  3.000
 2Q9  C15  C14  C13  106.55  3.000
 2Q9  H16  C18  H15  106.38  3.000
 2Q9  H16  C18  C17  109.48  3.000
 2Q9  H15  C18  C17  110.02  3.000
 2Q9  H16  C18  C14  111.21  3.000
 2Q9  H15  C18  C14  110.68  3.000
 2Q9  C17  C18  C14  109.05  3.000
 2Q9  H18  C17  H17  106.76  3.000
 2Q9  H18  C17  N3   111.38  3.000
 2Q9  H17  C17  N3   108.17  3.000
 2Q9  H18  C17  C18  109.53  3.000
 2Q9  H17  C17  C18  109.42  3.000
 2Q9  N3   C17  C18  111.45  3.000
 2Q9  C16  N3   C19  110.58  3.000
 2Q9  C19  N3   C17  111.97  3.000
 2Q9  C16  N3   C17  112.22  3.000
 2Q9  H22  C19  H21  107.81  3.000
 2Q9  H22  C19  H20  107.83  3.000
 2Q9  H21  C19  H20  107.64  3.000
 2Q9  H22  C19  N3   110.02  3.000
 2Q9  H21  C19  N3   109.92  3.000
 2Q9  H20  C19  N3   113.44  3.000
 2Q9  H24  C16  H23  106.16  3.000
 2Q9  H24  C16  C15  110.02  3.000
 2Q9  H23  C16  C15  111.43  3.000
 2Q9  H24  C16  N3   112.01  3.000
 2Q9  H23  C16  N3   108.73  3.000
 2Q9  C15  C16  N3   108.52  3.000
 2Q9  N2   C15  C16  125.76  3.000
 2Q9  C16  C15  C14  125.41  3.000
 2Q9  N2   C15  C14  108.79  3.000
 2Q9  C5   N2   C15  125.36  3.000
 2Q9  C15  N2   C12  109.23  3.000
 2Q9  C5   N2   C12  125.39  3.000
 2Q9  C6   C5   C4   121.83  3.000
 2Q9  C6   C5   N2   119.66  3.000
 2Q9  C4   C5   N2   118.51  3.000
 2Q9  H25  C4   C3   120.55  3.000
 2Q9  H25  C4   C5   118.65  3.000
 2Q9  C3   C4   C5   120.79  3.000
 2Q9  H26  C6   C7   120.64  3.000
 2Q9  H26  C6   C5   120.75  3.000
 2Q9  C7   C6   C5   118.60  3.000
 2Q9  C8   C7   C11  118.90  3.000
 2Q9  C11  C7   C6   119.85  3.000
 2Q9  C8   C7   C6   121.21  3.000
 2Q9  H28  C11  H27  106.93  3.000
 2Q9  H28  C11  C10  110.07  3.000
 2Q9  H27  C11  C10  109.56  3.000
 2Q9  H28  C11  C7   110.58  3.000
 2Q9  H27  C11  C7   109.29  3.000
 2Q9  C10  C11  C7   110.34  3.000
 2Q9  H30  C10  H29  107.50  3.000
 2Q9  H30  C10  N1   110.93  3.000
 2Q9  H29  C10  N1   108.32  3.000
 2Q9  H30  C10  C11  110.37  3.000
 2Q9  H29  C10  C11  110.73  3.000
 2Q9  N1   C10  C11  108.97  3.000
 2Q9  H31  N1   C9   116.37  3.000
 2Q9  H31  N1   C10  118.49  3.000
 2Q9  C9   N1   C10  124.02  3.000
 2Q9  C8   C9   O    122.74  3.000
 2Q9  C8   C9   N1   116.61  3.000
 2Q9  O    C9   N1   120.64  3.000
 2Q9  C3   C8   C9   120.77  3.000
 2Q9  C9   C8   C7   119.27  3.000
 2Q9  C3   C8   C7   119.94  3.000
 2Q9  C8   C3   C4   117.59  3.000
 2Q9  C8   C3   N    121.82  3.000
 2Q9  C4   C3   N    120.57  3.000
 2Q9  H32  C1   C2   107.51  3.000
 2Q9  H32  C1   C    108.89  3.000
 2Q9  C2   C1   C    111.01  3.000
 2Q9  H32  C1   N    108.44  3.000
 2Q9  C2   C1   N    108.47  3.000
 2Q9  C    C1   N    112.37  3.000
 2Q9  H35  C2   H34  108.16  3.000
 2Q9  H35  C2   H33  107.72  3.000
 2Q9  H34  C2   H33  108.36  3.000
 2Q9  H35  C2   C1   110.29  3.000
 2Q9  H34  C2   C1   111.21  3.000
 2Q9  H33  C2   C1   110.99  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
 2Q9  CONST_03  C14  C15  N2   C12    0.00   0.0  0
 2Q9  CONST_04  C15  C14  C13  C12    0.00   0.0  0
 2Q9  CONST_05  C5   N2   C12  C13  180.00   0.0  0
 2Q9  CONST_06  C15  N2   C12  C13    0.00   0.0  0
 2Q9  CONST_07  N2   C15  C14  C13    0.00   0.0  0
 2Q9  CONST_08  N2   C12  C13  C14    0.00   0.0  0
 2Q9  CONST_09  C5   N2   C15  C14  180.00   0.0  0
 2Q9  CONST_12  C3   C4   C5   N2   180.00   0.0  0
 2Q9  CONST_13  C7   C6   C5   N2   180.00   0.0  0
 2Q9  CONST_14  C8   C3   C4   C5     0.00   0.0  0
 2Q9  CONST_15  C8   C7   C6   C5     0.00   0.0  0
 2Q9  CONST_16  C7   C8   C3   C4     0.00   0.0  0
 2Q9  CONST_17  C7   C6   C5   C4     0.00   0.0  0
 2Q9  CONST_18  C3   C4   C5   C6     0.00   0.0  0
 2Q9  CONST_19  C3   C8   C7   C6     0.00   0.0  0
 2Q9  CONST_20  C5   N2   C12  C23    0.00   0.0  0
 2Q9  CONST_21  C5   N2   C15  C16    0.00   0.0  0
 2Q9  CONST_22  C8   C9   N1   C10    0.00   0.0  0
 2Q9  CONST_23  C5   C4   C3   N    180.00   0.0  0
 2Q9  CONST_24  C9   C8   C3   N      0.00   0.0  0
 2Q9  CONST_25  C7   C8   C3   N    180.00   0.0  0
 2Q9  CONST_26  O    C9   N1   C10  180.00   0.0  0
 2Q9  CONST_27  H25  C4   C5   N2     0.00   0.0  0
 2Q9  CONST_28  H26  C6   C5   N2     0.00   0.0  0
 2Q9  CONST_29  H31  N1   C9   C8   180.00   0.0  0
 2Q9  CONST_30  C1   N    C3   C4     0.00   0.0  0
 2Q9  CONST_31  C1   N    C3   C8   180.00   0.0  0
 2Q9  CONST_32  H1   N    C3   C4   180.00   0.0  0
 2Q9  Var_01    C23  C22  C21  C20  -54.16  30.0  1
 2Q9  Var_02    C12  C23  C22  C21   48.59  30.0  1
 2Q9  Var_03    C12  C13  C20  C21   -4.38  30.0  1
 2Q9  Var_04    N2   C12  C23  C22  157.15  30.0  1
 2Q9  Var_05    C13  C20  C21  C22   31.32  30.0  1
 2Q9  Var_06    C17  C18  C14  C13  163.53  30.0  1
 2Q9  Var_07    N3   C16  C15  C14  -16.41  30.0  1
 2Q9  Var_08    N3   C17  C18  C14   46.79  30.0  1
 2Q9  Var_09    C16  N3   C17  C18  -67.92  30.0  1
 2Q9  Var_10    C15  C16  N3   C17   48.99  30.0  1
 2Q9  Var_11    C10  C11  C7   C6   147.38  30.0  1
 2Q9  Var_12    N1   C9   C8   C7    14.08  30.0  1
 2Q9  Var_13    N1   C10  C11  C7    52.24  30.0  1
 2Q9  Var_14    C9   N1   C10  C11  -41.77  30.0  1
 2Q9  Var_15    H10  C24  C22  C21  -60.23  30.0  3
 2Q9  Var_16    H7   C25  C22  C21  179.92  30.0  3
 2Q9  Var_17    H20  C19  N3   C17   61.53  30.0  3
 2Q9  Var_18    C3   N    C1   C     73.08  30.0  3
 2Q9  Var_19    H2   C    C1   N    -56.42  30.0  3
 2Q9  Var_20    H33  C2   C1   N    -63.69  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
 2Q9  plan-1  N    0.020
 2Q9  plan-1  N2   0.020
 2Q9  plan-1  C5   0.020
 2Q9  plan-1  C4   0.020
 2Q9  plan-1  C6   0.020
 2Q9  plan-1  C7   0.020
 2Q9  plan-1  C11  0.020
 2Q9  plan-1  C9   0.020
 2Q9  plan-1  C8   0.020
 2Q9  plan-1  C3   0.020
 2Q9  plan-1  H25  0.020
 2Q9  plan-1  H26  0.020
 2Q9  plan-2  C20  0.020
 2Q9  plan-2  C23  0.020
 2Q9  plan-2  C12  0.020
 2Q9  plan-2  C13  0.020
 2Q9  plan-2  C14  0.020
 2Q9  plan-2  C18  0.020
 2Q9  plan-2  C16  0.020
 2Q9  plan-2  C15  0.020
 2Q9  plan-2  N2   0.020
 2Q9  plan-2  C5   0.020
 2Q9  plan-3  N    0.020
 2Q9  plan-3  C3   0.020
 2Q9  plan-3  C1   0.020
 2Q9  plan-3  H1   0.020
 2Q9  plan-4  C20  0.020
 2Q9  plan-4  C21  0.020
 2Q9  plan-4  C13  0.020
 2Q9  plan-4  O1   0.020
 2Q9  plan-5  C10  0.020
 2Q9  plan-5  N1   0.020
 2Q9  plan-5  C9   0.020
 2Q9  plan-5  O    0.020
 2Q9  plan-5  C8   0.020
 2Q9  plan-5  H31  0.020

