# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 16:16:03 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N~4~-(2-phenylethyl)pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(NCCc2ccccc2)c1c3ccc4CCCN(CCCOC)c4c3
#
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
 6IG  6IG  6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N~4~-(2-phenylethyl)pyrimidine-2,4-diamine  ligand  68  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6IG
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
 6IG  C1    C  CR6   0   0.540  -0.3362  -2.3687  -0.1212
 6IG  N1    N  N     0  -0.522  -1.0008  -3.3137  -0.7771
 6IG  C2    C  CR6   0   0.514  -0.2818  -4.1461  -1.5288
 6IG  N2    N  N     0  -0.511   1.0385  -4.1322  -1.6768
 6IG  C3    C  CR6   0   0.264   1.7071  -3.1858  -1.0061
 6IG  C4    C  CR6   0  -0.147   1.0774  -2.2593  -0.1965
 6IG  N3    N  NH1   0  -0.675  -1.0478  -1.5044   0.6235
 6IG  N4    N  NH2   0  -0.825  -0.9735  -5.0758  -2.2341
 6IG  C5    C  CH2   0  -0.507   3.1889  -3.1490  -1.2469
 6IG  C6    C  CH3   0  -0.663   3.5220  -2.2846  -2.4628
 6IG  C7    C  CR16  0  -0.314   2.5060  -1.5098   1.7142
 6IG  C8    C  CR16  0  -0.299   3.1373  -0.4859   2.4046
 6IG  C9    C  CR6   0   0.012   3.0754   0.8380   1.9964
 6IG  C10   C  CR6   0   0.388   2.3554   1.1636   0.8249
 6IG  C11   C  CR16  0  -0.402   1.7169   0.1185   0.1363
 6IG  C12   C  CR6   0   0.006   1.7924  -1.2056   0.5606
 6IG  C13   C  CH2   0  -0.482   3.7668   1.8992   2.8104
 6IG  C14   C  CH2   0  -0.459   3.9481   3.1765   2.0116
 6IG  C15   C  CH2   0  -0.296   2.6514   3.5199   1.3034
 6IG  N5    N  NT    0  -0.530   2.2967   2.4683   0.3678
 6IG  C16   C  CH2   0  -0.263   1.3741   2.7671  -0.7126
 6IG  C17   C  CH2   0  -0.521   1.4411   4.1956  -1.2315
 6IG  C18   C  CH2   0  -0.115   0.5899   4.3321  -2.4805
 6IG  O1    O  O2    0  -0.487   0.6116   5.6719  -2.9042
 6IG  C19   C  CH3   0  -0.397  -0.1515   5.8855  -4.0635
 6IG  C20   C  CH2   0  -0.236  -2.4779  -1.5687   0.8086
 6IG  C21   C  CH2   0  -0.555  -3.0010  -0.2198   1.2956
 6IG  C22   C  CR16  0  -0.272  -7.2578  -0.4219   1.8787
 6IG  C23   C  CR16  0  -0.240  -6.3948  -0.7349   2.9210
 6IG  C24   C  CR16  0  -0.307  -5.0208  -0.6557   2.7360
 6IG  C25   C  CR6   0   0.124  -4.4876  -0.2629   1.5105
 6IG  C26   C  CR16  0  -0.305  -5.3626   0.0471   0.4717
 6IG  C27   C  CR16  0  -0.240  -6.7371  -0.0301   0.6519
 6IG  HN3   H  HNH1  0   0.400  -0.5330  -0.8391   1.1776
 6IG  HN41  H  HNH2  0   0.386  -0.4584  -5.8573  -2.6012
 6IG  HN42  H  HNH2  0   0.386  -1.9196  -5.2668  -1.9522
 6IG  H51   H  HCH2  0   0.241   3.5385  -4.1685  -1.4185
 6IG  H52   H  HCH2  0   0.245   3.7146  -2.7673  -0.3719
 6IG  H61   H  HCH3  0   0.234   4.5949  -2.2880  -2.6557
 6IG  H62   H  HCH3  0   0.227   3.0193  -2.6558  -3.3563
 6IG  H63   H  HCH3  0   0.227   3.2123  -1.2504  -2.3084
 6IG  H8    H  HCR6  0   0.241   3.6961  -0.7203   3.3043
 6IG  H11   H  HCR6  0   0.260   1.1450   0.3223  -0.7579
 6IG  H131  H  HCH2  0   0.243   3.1754   2.1170   3.7057
 6IG  H132  H  HCH2  0   0.248   4.7286   1.5241   3.1675
 6IG  H141  H  HCH2  0   0.242   4.2379   4.0009   2.6645
 6IG  H142  H  HCH2  0   0.232   4.7395   3.0559   1.2676
 6IG  H151  H  HCH2  0   0.216   1.8564   3.6853   2.0453
 6IG  H152  H  HCH2  0   0.259   2.7778   4.4524   0.7594
 6IG  H161  H  HCH2  0   0.232   1.6069   2.1044  -1.5509
 6IG  H162  H  HCH2  0   0.213   0.3369   2.5413  -0.4214
 6IG  H171  H  HCH2  0   0.243   1.0774   4.9011  -0.4809
 6IG  H172  H  HCH2  0   0.241   2.4754   4.4623  -1.4656
 6IG  H181  H  HCH2  0   0.197   0.9714   3.6694  -3.2713
 6IG  H182  H  HCH2  0   0.196  -0.4413   4.0097  -2.2708
 6IG  H191  H  HCH3  0   0.203   0.2212   5.3051  -4.9162
 6IG  H192  H  HCH3  0   0.203  -1.2066   5.6240  -3.9167
 6IG  H193  H  HCH3  0   0.233  -0.0921   6.9436  -4.3167
 6IG  H201  H  HCH2  0   0.242  -2.9533  -1.8295  -0.1375
 6IG  H202  H  HCH2  0   0.230  -2.7493  -2.3522   1.5257
 6IG  H211  H  HCH2  0   0.255  -2.4973   0.0528   2.2274
 6IG  H212  H  HCH2  0   0.254  -2.7506   0.5468   0.5580
 6IG  H22   H  HCR6  0   0.254  -8.3291  -0.4794   2.0227
 6IG  H23   H  HCR6  0   0.254  -6.7914  -1.0396   3.8809
 6IG  H24   H  HCR6  0   0.248  -4.3544  -0.8973   3.5563
 6IG  H26   H  HCR6  0   0.249  -4.9634   0.3581  -0.4869
 6IG  H27   H  HCR6  0   0.254  -7.4019   0.2189  -0.1655
 6IG  H7    H  HCR6  0   0.237   2.5670  -2.5311   2.0680

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
 6IG  C1   N1    aromatic  1.329  0.020  1.329
 6IG  C1   C4    aromatic  1.420  0.020  1.420
 6IG  C1   N3    single    1.345  0.020  1.345
 6IG  N1   C2    aromatic  1.332  0.020  1.332
 6IG  C2   N2    aromatic  1.329  0.020  1.329
 6IG  C2   N4    single    1.357  0.020  1.357
 6IG  N2   C3    aromatic  1.339  0.020  1.339
 6IG  C3   C4    aromatic  1.382  0.020  1.382
 6IG  C3   C5    single    1.502  0.020  1.502
 6IG  C4   C12   single    1.482  0.020  1.482
 6IG  N3   C20   single    1.443  0.020  1.443
 6IG  N3   HN3   single    0.860  0.020  1.020
 6IG  N4   HN41  single    0.890  0.020  1.040
 6IG  N4   HN42  single    0.890  0.020  1.040
 6IG  C5   C6    single    1.529  0.020  1.529
 6IG  C5   H51   single    0.970  0.020  1.090
 6IG  C5   H52   single    0.970  0.020  1.090
 6IG  C6   H61   single    0.970  0.020  1.090
 6IG  C6   H62   single    0.970  0.020  1.090
 6IG  C6   H63   single    0.970  0.020  1.090
 6IG  C7   C8    aromatic  1.387  0.020  1.387
 6IG  C7   C12   aromatic  1.390  0.020  1.390
 6IG  C7   H7    single    0.930  0.020  1.080
 6IG  C8   C9    aromatic  1.387  0.020  1.387
 6IG  C8   H8    single    0.930  0.020  1.080
 6IG  C9   C10   aromatic  1.413  0.020  1.413
 6IG  C9   C13   single    1.506  0.020  1.506
 6IG  C10  C11   aromatic  1.405  0.020  1.405
 6IG  C10  N5    single    1.384  0.020  1.384
 6IG  C11  C12   aromatic  1.392  0.020  1.392
 6IG  C11  H11   single    0.930  0.020  1.080
 6IG  C13  C14   single    1.517  0.020  1.517
 6IG  C13  H131  single    0.970  0.020  1.090
 6IG  C13  H132  single    0.970  0.020  1.090
 6IG  C14  C15   single    1.517  0.020  1.517
 6IG  C14  H141  single    0.970  0.020  1.090
 6IG  C14  H142  single    0.970  0.020  1.090
 6IG  C15  N5    single    1.452  0.020  1.452
 6IG  C15  H151  single    0.970  0.020  1.090
 6IG  C15  H152  single    0.970  0.020  1.090
 6IG  N5   C16   single    1.452  0.020  1.452
 6IG  C16  C17   single    1.521  0.020  1.521
 6IG  C16  H161  single    0.970  0.020  1.090
 6IG  C16  H162  single    0.970  0.020  1.090
 6IG  C17  C18   single    1.518  0.020  1.518
 6IG  C17  H171  single    0.970  0.020  1.090
 6IG  C17  H172  single    0.970  0.020  1.090
 6IG  C18  O1    single    1.405  0.020  1.405
 6IG  C18  H181  single    0.970  0.020  1.090
 6IG  C18  H182  single    0.970  0.020  1.090
 6IG  O1   C19   single    1.404  0.020  1.404
 6IG  C19  H191  single    0.970  0.020  1.090
 6IG  C19  H192  single    0.970  0.020  1.090
 6IG  C19  H193  single    0.970  0.020  1.090
 6IG  C20  C21   single    1.527  0.020  1.527
 6IG  C20  H201  single    0.970  0.020  1.090
 6IG  C20  H202  single    0.970  0.020  1.090
 6IG  C21  C25   single    1.503  0.020  1.503
 6IG  C21  H211  single    0.970  0.020  1.090
 6IG  C21  H212  single    0.970  0.020  1.090
 6IG  C22  C23   aromatic  1.389  0.020  1.389
 6IG  C22  C27   aromatic  1.389  0.020  1.389
 6IG  C22  H22   single    0.930  0.020  1.080
 6IG  C23  C24   aromatic  1.389  0.020  1.389
 6IG  C23  H23   single    0.930  0.020  1.080
 6IG  C24  C25   aromatic  1.393  0.020  1.393
 6IG  C24  H24   single    0.930  0.020  1.080
 6IG  C25  C26   aromatic  1.393  0.020  1.393
 6IG  C26  C27   aromatic  1.388  0.020  1.388
 6IG  C26  H26   single    0.930  0.020  1.080
 6IG  C27  H27   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
 6IG  N3    C1   C4    120.46  3.000
 6IG  N3    C1   N1    117.76  3.000
 6IG  C4    C1   N1    121.78  3.000
 6IG  C2    N1   C1    116.94  3.000
 6IG  N4    C2   N2    117.12  3.000
 6IG  N4    C2   N1    116.51  3.000
 6IG  N2    C2   N1    126.34  3.000
 6IG  C3    N2   C2    116.60  3.000
 6IG  C5    C3   C4    121.81  3.000
 6IG  C5    C3   N2    115.46  3.000
 6IG  C4    C3   N2    122.66  3.000
 6IG  C12   C4   C3    123.79  3.000
 6IG  C12   C4   C1    120.54  3.000
 6IG  C3    C4   C1    115.66  3.000
 6IG  HN3   N3   C20   117.72  3.000
 6IG  HN3   N3   C1    117.30  3.000
 6IG  C20   N3   C1    124.53  3.000
 6IG  HN42  N4   HN41  115.90  3.000
 6IG  HN42  N4   C2    117.66  3.000
 6IG  HN41  N4   C2    117.47  3.000
 6IG  H52   C5   H51   107.39  3.000
 6IG  H52   C5   C6    109.60  3.000
 6IG  H51   C5   C6    109.47  3.000
 6IG  H52   C5   C3    110.85  3.000
 6IG  H51   C5   C3    108.57  3.000
 6IG  C6    C5   C3    110.88  3.000
 6IG  H63   C6   H62   107.94  3.000
 6IG  H63   C6   H61   107.91  3.000
 6IG  H62   C6   H61   107.92  3.000
 6IG  H63   C6   C5    111.21  3.000
 6IG  H62   C6   C5    111.03  3.000
 6IG  H61   C6   C5    110.70  3.000
 6IG  H7    C7   C12   120.43  3.000
 6IG  H7    C7   C8    120.54  3.000
 6IG  C12   C7   C8    119.03  3.000
 6IG  H8    C8   C9    118.25  3.000
 6IG  H8    C8   C7    119.20  3.000
 6IG  C9    C8   C7    122.54  3.000
 6IG  C13   C9   C10   121.32  3.000
 6IG  C13   C9   C8    119.55  3.000
 6IG  C10   C9   C8    119.12  3.000
 6IG  N5    C10  C11   121.34  3.000
 6IG  N5    C10  C9    120.85  3.000
 6IG  C11   C10  C9    117.81  3.000
 6IG  H11   C11  C12   117.40  3.000
 6IG  H11   C11  C10   120.38  3.000
 6IG  C12   C11  C10   122.23  3.000
 6IG  C11   C12  C7    119.26  3.000
 6IG  C11   C12  C4    119.63  3.000
 6IG  C7    C12  C4    121.08  3.000
 6IG  H132  C13  H131  106.06  3.000
 6IG  H132  C13  C14   110.85  3.000
 6IG  H131  C13  C14   109.12  3.000
 6IG  H132  C13  C9    109.82  3.000
 6IG  H131  C13  C9    109.53  3.000
 6IG  C14   C13  C9    111.32  3.000
 6IG  H142  C14  H141  107.37  3.000
 6IG  H142  C14  C15   109.04  3.000
 6IG  H141  C14  C15   109.61  3.000
 6IG  H142  C14  C13   110.61  3.000
 6IG  H141  C14  C13   110.66  3.000
 6IG  C15   C14  C13   109.52  3.000
 6IG  H152  C15  H151  107.01  3.000
 6IG  H152  C15  N5    109.11  3.000
 6IG  H151  C15  N5    111.54  3.000
 6IG  H152  C15  C14   109.17  3.000
 6IG  H151  C15  C14   109.69  3.000
 6IG  N5    C15  C14   110.23  3.000
 6IG  C16   N5   C15   119.07  3.000
 6IG  C16   N5   C10   117.83  3.000
 6IG  C15   N5   C10   117.37  3.000
 6IG  H162  C16  H161  106.21  3.000
 6IG  H162  C16  C17   108.93  3.000
 6IG  H161  C16  C17   107.35  3.000
 6IG  H162  C16  N5    111.08  3.000
 6IG  H161  C16  N5    108.08  3.000
 6IG  C17   C16  N5    114.78  3.000
 6IG  H172  C17  H171  107.73  3.000
 6IG  H172  C17  C18   109.42  3.000
 6IG  H171  C17  C18   108.70  3.000
 6IG  H172  C17  C16   110.10  3.000
 6IG  H171  C17  C16   110.94  3.000
 6IG  C18   C17  C16   109.90  3.000
 6IG  H182  C18  H181  106.58  3.000
 6IG  H182  C18  O1    110.56  3.000
 6IG  H181  C18  O1    110.62  3.000
 6IG  H182  C18  C17   110.02  3.000
 6IG  H181  C18  C17   110.06  3.000
 6IG  O1    C18  C17   108.98  3.000
 6IG  C19   O1   C18   112.67  3.000
 6IG  H193  C19  H192  108.36  3.000
 6IG  H193  C19  H191  108.34  3.000
 6IG  H192  C19  H191  107.74  3.000
 6IG  H193  C19  O1    108.06  3.000
 6IG  H192  C19  O1    112.09  3.000
 6IG  H191  C19  O1    112.13  3.000
 6IG  H202  C20  H201  106.78  3.000
 6IG  H202  C20  C21   109.76  3.000
 6IG  H201  C20  C21   109.80  3.000
 6IG  H202  C20  N3    111.16  3.000
 6IG  H201  C20  N3    109.34  3.000
 6IG  C21   C20  N3    109.94  3.000
 6IG  H212  C21  H211  107.14  3.000
 6IG  H212  C21  C25   110.08  3.000
 6IG  H211  C21  C25   109.94  3.000
 6IG  H212  C21  C20   109.02  3.000
 6IG  H211  C21  C20   109.52  3.000
 6IG  C25   C21  C20   111.05  3.000
 6IG  H22   C22  C27   120.23  3.000
 6IG  H22   C22  C23   120.21  3.000
 6IG  C27   C22  C23   119.56  3.000
 6IG  H23   C23  C24   119.78  3.000
 6IG  H23   C23  C22   120.09  3.000
 6IG  C24   C23  C22   120.13  3.000
 6IG  H24   C24  C25   119.55  3.000
 6IG  H24   C24  C23   119.65  3.000
 6IG  C25   C24  C23   120.80  3.000
 6IG  C26   C25  C24   118.57  3.000
 6IG  C26   C25  C21   120.55  3.000
 6IG  C24   C25  C21   120.84  3.000
 6IG  H26   C26  C27   119.69  3.000
 6IG  H26   C26  C25   119.47  3.000
 6IG  C27   C26  C25   120.84  3.000
 6IG  H27   C27  C26   119.81  3.000
 6IG  H27   C27  C22   120.10  3.000
 6IG  C26   C27  C22   120.09  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
 6IG  CONST_01  N2    C2   N1   C1      0.00   0.0  0
 6IG  CONST_02  N2    C3   C4   C1      0.00   0.0  0
 6IG  CONST_05  C3    C4   C1   N1      0.00   0.0  0
 6IG  CONST_06  C12   C4   C1   N1    180.00   0.0  0
 6IG  CONST_07  C3    N2   C2   N1      0.00   0.0  0
 6IG  CONST_08  C4    C1   N1   C2      0.00   0.0  0
 6IG  CONST_09  C4    C3   N2   C2      0.00   0.0  0
 6IG  CONST_10  C12   C4   C3   N2    180.00   0.0  0
 6IG  CONST_13  C8    C7   C12  C4    180.00   0.0  0
 6IG  CONST_14  C10   C11  C12  C4    180.00   0.0  0
 6IG  CONST_15  C10   C9   C8   C7      0.00   0.0  0
 6IG  CONST_16  C10   C11  C12  C7      0.00   0.0  0
 6IG  CONST_17  C11   C12  C7   C8      0.00   0.0  0
 6IG  CONST_18  C11   C10  C9   C8      0.00   0.0  0
 6IG  CONST_19  C12   C7   C8   C9      0.00   0.0  0
 6IG  CONST_20  C12   C11  C10  C9      0.00   0.0  0
 6IG  CONST_21  C25   C24  C23  C22     0.00   0.0  0
 6IG  CONST_22  C25   C26  C27  C22     0.00   0.0  0
 6IG  CONST_23  C26   C27  C22  C23     0.00   0.0  0
 6IG  CONST_24  C26   C25  C24  C23     0.00   0.0  0
 6IG  CONST_25  C27   C22  C23  C24     0.00   0.0  0
 6IG  CONST_26  C27   C26  C25  C24     0.00   0.0  0
 6IG  CONST_27  N4    C2   N1   C1    180.00   0.0  0
 6IG  CONST_28  C5    C3   C4   C1    180.00   0.0  0
 6IG  CONST_29  N3    C1   N1   C2    180.00   0.0  0
 6IG  CONST_30  C5    C3   N2   C2    180.00   0.0  0
 6IG  CONST_31  N4    C2   N2   C3    180.00   0.0  0
 6IG  CONST_32  N3    C1   C4   C3    180.00   0.0  0
 6IG  CONST_33  C12   C4   C1   N3      0.00   0.0  0
 6IG  CONST_34  C12   C4   C3   C5      0.00   0.0  0
 6IG  CONST_35  C23   C24  C25  C21   180.00   0.0  0
 6IG  CONST_36  C27   C26  C25  C21   180.00   0.0  0
 6IG  CONST_37  H7    C7   C12  C4      0.00   0.0  0
 6IG  CONST_38  H11   C11  C12  C4      0.00   0.0  0
 6IG  CONST_39  H8    C8   C9   C10   180.00   0.0  0
 6IG  CONST_40  H24   C24  C23  C22   180.00   0.0  0
 6IG  CONST_41  H26   C26  C27  C22   180.00   0.0  0
 6IG  CONST_42  H27   C27  C22  C23   180.00   0.0  0
 6IG  CONST_43  H22   C22  C23  C24   180.00   0.0  0
 6IG  CONST_44  H23   C23  C24  C25   180.00   0.0  0
 6IG  CONST_45  C20   N3   C1   N1      0.00   0.0  0
 6IG  CONST_46  C20   N3   C1   C4    180.00   0.0  0
 6IG  CONST_47  HN3   N3   C1   N1    180.00   0.0  0
 6IG  Var_01    C14   C13  C9   C8    162.75  30.0  1
 6IG  Var_02    C15   N5   C10  C9    -17.36  30.0  1
 6IG  Var_03    C15   C14  C13  C9     46.27  30.0  1
 6IG  Var_04    C14   C15  N5   C10    47.50  30.0  1
 6IG  Var_05    N5    C15  C14  C13   -61.99  30.0  1
 6IG  Var_06    C6    C5   C3   N2     87.07  30.0  2
 6IG  Var_07    C17   C16  N5   C10  -175.58  30.0  3
 6IG  Var_08    C24   C25  C21  C20    88.46  30.0  2
 6IG  Var_09    C21   C20  N3   C1   -161.10  30.0  3
 6IG  Var_10    C25   C21  C20  N3   -179.41  30.0  3
 6IG  Var_11    C18   C17  C16  N5    171.68  30.0  3
 6IG  Var_12    H61   C6   C5   C3   -178.03  30.0  3
 6IG  Var_13    O1    C18  C17  C16   177.07  30.0  3
 6IG  Var_14    H191  C19  O1   C18   -61.33  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
 6IG  plan-1  C1    0.020
 6IG  plan-1  N1    0.020
 6IG  plan-1  C2    0.020
 6IG  plan-1  N2    0.020
 6IG  plan-1  C3    0.020
 6IG  plan-1  C4    0.020
 6IG  plan-1  N3    0.020
 6IG  plan-1  N4    0.020
 6IG  plan-1  C5    0.020
 6IG  plan-1  C12   0.020
 6IG  plan-2  C21   0.020
 6IG  plan-2  C22   0.020
 6IG  plan-2  C23   0.020
 6IG  plan-2  C24   0.020
 6IG  plan-2  C25   0.020
 6IG  plan-2  C26   0.020
 6IG  plan-2  C27   0.020
 6IG  plan-2  H22   0.020
 6IG  plan-2  H23   0.020
 6IG  plan-2  H24   0.020
 6IG  plan-2  H26   0.020
 6IG  plan-2  H27   0.020
 6IG  plan-3  C4    0.020
 6IG  plan-3  C7    0.020
 6IG  plan-3  C8    0.020
 6IG  plan-3  C9    0.020
 6IG  plan-3  C10   0.020
 6IG  plan-3  C11   0.020
 6IG  plan-3  C12   0.020
 6IG  plan-3  C13   0.020
 6IG  plan-3  N5    0.020
 6IG  plan-3  H8    0.020
 6IG  plan-3  H11   0.020
 6IG  plan-3  H7    0.020
 6IG  plan-4  C1    0.020
 6IG  plan-4  N3    0.020
 6IG  plan-4  C20   0.020
 6IG  plan-4  HN3   0.020
 6IG  plan-5  C2    0.020
 6IG  plan-5  N4    0.020
 6IG  plan-5  HN41  0.020
 6IG  plan-5  HN42  0.020

