# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 03:16:51 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2c(CCNCc3ccccc3)c4nc(NCCc5ccccc5)[nH]c4cc2C(=O)N1
#
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
 0EX  0EX  6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  61  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0EX
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
 0EX  N1   N  NR15  0  -0.751   2.4042   1.1070   0.0695
 0EX  C3   C  CR56  0   0.362   1.2296   1.8296   0.1174
 0EX  C2   C  CR16  0  -0.372   0.9411   3.1486  -0.0964
 0EX  C4   C  CR66  0  -0.155  -0.4010   3.5288   0.0459
 0EX  C5   C  CR66  0   0.224  -1.4110   2.5989   0.3951
 0EX  C6   C  CR6   0  -0.076  -1.0890   1.2469   0.6174
 0EX  C7   C  CH2   0  -0.511  -2.1311   0.2321   0.9734
 0EX  C8   C  CH2   0  -0.253  -2.7792  -0.3810  -0.2647
 0EX  N2   N  NH1   0  -0.596  -3.7883  -1.3518   0.1137
 0EX  C9   C  CH2   0  -0.312  -4.4172  -1.9849  -1.0276
 0EX  C10  C  CR6   0   0.086  -5.4104  -3.0363  -0.6069
 0EX  C11  C  CR16  0  -0.314  -6.6601  -3.1160  -1.2136
 0EX  C12  C  CR16  0  -0.241  -7.5696  -4.1014  -0.8476
 0EX  C13  C  CR16  0  -0.272  -7.2395  -5.0194   0.1392
 0EX  C14  C  CR16  0  -0.241  -5.9953  -4.9451   0.7554
 0EX  C15  C  CR16  0  -0.290  -5.0900  -3.9607   0.3864
 0EX  C16  C  CR56  0   0.144   0.2406   0.8771   0.4652
 0EX  N3   N  N     0  -0.534   0.8071  -0.3589   0.6158
 0EX  C17  C  CR5   0   0.694   2.0915  -0.1805   0.3784
 0EX  N4   N  NH1   0  -0.691   3.0151  -1.1499   0.4575
 0EX  C1   C  CH2   0  -0.268   4.3855  -1.0005   0.0182
 0EX  N5   N  N     0  -0.514  -2.7249   2.9760   0.5268
 0EX  C18  C  CR6   0   0.637  -3.0324   4.2153   0.3390
 0EX  N6   N  NH2   0  -0.836  -4.3007   4.6501   0.5183
 0EX  N7   N  NR16  0  -0.718  -2.1123   5.1705   0.0006
 0EX  C19  C  CR6   0   0.543  -0.7696   4.9140  -0.1683
 0EX  O1   O  O     0  -0.476  -0.0025   5.8167  -0.4705
 0EX  H1   H  HNR5  0   0.424   3.3155   1.4721  -0.1538
 0EX  H2   H  HCR6  0   0.264   1.6985   3.8745  -0.3609
 0EX  H3   H  HCH2  0   0.235  -1.6805  -0.5668   1.5653
 0EX  H4   H  HCH2  0   0.236  -2.9055   0.6966   1.5873
 0EX  H5   H  HCH2  0   0.197  -3.1796   0.4233  -0.9007
 0EX  H6   H  HCH2  0   0.222  -2.0155  -0.8938  -0.8576
 0EX  H7   H  HNH1  0   0.341  -4.5012  -0.8854   0.6635
 0EX  H9   H  HCH2  0   0.211  -4.9138  -1.2692  -1.7009
 0EX  H10  H  HCH2  0   0.238  -3.6275  -2.4565  -1.6227
 0EX  H11  H  HCR6  0   0.247  -6.9279  -2.3958  -1.9786
 0EX  H12  H  HCR6  0   0.253  -8.5383  -4.1452  -1.3288
 0EX  H13  H  HCR6  0   0.253  -7.9475  -5.7844   0.4310
 0EX  H14  H  HCR6  0   0.252  -5.7311  -5.6576   1.5268
 0EX  H15  H  HCR6  0   0.244  -4.1253  -3.9030   0.8749
 0EX  H17  H  HNH1  0   0.402   2.6445  -2.0851   0.5235
 0EX  H18  H  HCH2  0   0.245   4.4551  -0.9398  -1.0740
 0EX  H19  H  HCH2  0   0.247   4.7942  -0.0703   0.4212
 0EX  H21  H  HNH2  0   0.401  -5.0042   3.9331   0.5823
 0EX  H22  H  HNH2  0   0.404  -4.6020   5.4944   0.0605
 0EX  H23  H  HNR6  0   0.419  -2.4101   6.1304  -0.1172
 0EX  C20  C  CH2   0  -0.544   5.2269  -2.1673   0.5252
 0EX  C21  C  CR6   0   0.120   6.6582  -2.0327   0.0870
 0EX  C22  C  CR16  0  -0.305   7.5706  -1.3124   0.8549
 0EX  C23  C  CR16  0  -0.239   8.8844  -1.1534   0.4353
 0EX  C24  C  CR16  0  -0.271   9.3059  -1.7146  -0.7633
 0EX  C25  C  CR16  0  -0.240   8.4049  -2.4342  -1.5373
 0EX  C26  C  CR16  0  -0.307   7.0916  -2.5901  -1.1136
 0EX  H8   H  HCH2  0   0.260   5.1629  -2.2028   1.6148
 0EX  H16  H  HCH2  0   0.259   4.8084  -3.1043   0.1479
 0EX  H20  H  HCR6  0   0.250   7.2521  -0.8753   1.7944
 0EX  H24  H  HCR6  0   0.255   9.5800  -0.5930   1.0465
 0EX  H25  H  HCR6  0   0.255  10.3311  -1.5958  -1.0894
 0EX  H26  H  HCR6  0   0.255   8.7247  -2.8784  -2.4710
 0EX  H27  H  HCR6  0   0.249   6.3974  -3.1599  -1.7206

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
 0EX  C1   N4   single    1.447  0.020  1.447
 0EX  C14  C13  aromatic  1.390  0.020  1.390
 0EX  C14  C15  aromatic  1.387  0.020  1.387
 0EX  C13  C12  aromatic  1.388  0.020  1.388
 0EX  C15  C10  aromatic  1.394  0.020  1.394
 0EX  N4   C17  single    1.341  0.020  1.341
 0EX  C12  C11  aromatic  1.390  0.020  1.390
 0EX  C10  C11  aromatic  1.391  0.020  1.391
 0EX  C10  C9   single    1.506  0.020  1.506
 0EX  C17  N3   aromatic  1.318  0.020  1.318
 0EX  C17  N1   aromatic  1.360  0.020  1.360
 0EX  N2   C9   single    1.449  0.020  1.449
 0EX  N2   C8   single    1.450  0.020  1.450
 0EX  N3   C16  aromatic  1.368  0.020  1.368
 0EX  N1   C3   aromatic  1.380  0.020  1.380
 0EX  C8   C7   single    1.526  0.020  1.526
 0EX  C16  C3   aromatic  1.416  0.020  1.416
 0EX  C16  C6   aromatic  1.388  0.020  1.388
 0EX  C7   C6   single    1.497  0.020  1.497
 0EX  C3   C2   aromatic  1.367  0.020  1.367
 0EX  C6   C5   aromatic  1.408  0.020  1.408
 0EX  C2   C4   aromatic  1.402  0.020  1.402
 0EX  C5   C4   aromatic  1.417  0.020  1.417
 0EX  C5   N5   single    1.373  0.020  1.373
 0EX  C4   C19  single    1.449  0.020  1.449
 0EX  N5   C18  double    1.291  0.020  1.291
 0EX  C19  O1   double    1.223  0.020  1.223
 0EX  C19  N7   single    1.377  0.020  1.377
 0EX  C18  N7   single    1.369  0.020  1.369
 0EX  C18  N6   single    1.353  0.020  1.353
 0EX  N1   H1   single    0.860  0.020  1.020
 0EX  C2   H2   single    0.930  0.020  1.080
 0EX  C7   H3   single    0.970  0.020  1.090
 0EX  C7   H4   single    0.970  0.020  1.090
 0EX  C8   H5   single    0.970  0.020  1.090
 0EX  C8   H6   single    0.970  0.020  1.090
 0EX  N2   H7   single    0.890  0.020  1.040
 0EX  C9   H9   single    0.970  0.020  1.090
 0EX  C9   H10  single    0.970  0.020  1.090
 0EX  C11  H11  single    0.930  0.020  1.080
 0EX  C12  H12  single    0.930  0.020  1.080
 0EX  C13  H13  single    0.930  0.020  1.080
 0EX  C14  H14  single    0.930  0.020  1.080
 0EX  C15  H15  single    0.930  0.020  1.080
 0EX  N4   H17  single    0.890  0.020  1.040
 0EX  C1   H18  single    0.970  0.020  1.090
 0EX  C1   H19  single    0.970  0.020  1.090
 0EX  N6   H21  single    0.890  0.020  1.040
 0EX  N6   H22  single    0.890  0.020  1.040
 0EX  N7   H23  single    0.860  0.020  1.020
 0EX  C1   C20  single    1.525  0.020  1.525
 0EX  C20  C21  single    1.503  0.020  1.503
 0EX  C21  C22  aromatic  1.393  0.020  1.393
 0EX  C22  C23  aromatic  1.388  0.020  1.388
 0EX  C23  C24  aromatic  1.389  0.020  1.389
 0EX  C24  C25  aromatic  1.389  0.020  1.389
 0EX  C25  C26  aromatic  1.389  0.020  1.389
 0EX  C26  C21  aromatic  1.393  0.020  1.393
 0EX  C20  H8   single    0.970  0.020  1.090
 0EX  C20  H16  single    0.970  0.020  1.090
 0EX  C22  H20  single    0.930  0.020  1.080
 0EX  C23  H24  single    0.930  0.020  1.080
 0EX  C24  H25  single    0.930  0.020  1.080
 0EX  C25  H26  single    0.930  0.020  1.080
 0EX  C26  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
 0EX  H1   N1   C17  126.98  3.000
 0EX  H1   N1   C3   126.03  3.000
 0EX  C17  N1   C3   106.98  3.000
 0EX  C16  C3   C2   122.67  3.000
 0EX  C2   C3   N1   132.80  3.000
 0EX  C16  C3   N1   104.52  3.000
 0EX  H2   C2   C4   120.86  3.000
 0EX  H2   C2   C3   122.54  3.000
 0EX  C4   C2   C3   116.60  3.000
 0EX  C19  C4   C5   118.85  3.000
 0EX  C19  C4   C2   119.18  3.000
 0EX  C5   C4   C2   121.97  3.000
 0EX  N5   C5   C6   117.88  3.000
 0EX  N5   C5   C4   121.70  3.000
 0EX  C6   C5   C4   120.42  3.000
 0EX  C16  C6   C7   120.80  3.000
 0EX  C7   C6   C5   121.95  3.000
 0EX  C16  C6   C5   117.23  3.000
 0EX  H4   C7   H3   107.41  3.000
 0EX  H4   C7   C8   109.02  3.000
 0EX  H3   C7   C8   108.73  3.000
 0EX  H4   C7   C6   109.81  3.000
 0EX  H3   C7   C6   109.73  3.000
 0EX  C8   C7   C6   112.02  3.000
 0EX  H6   C8   H5   106.45  3.000
 0EX  H6   C8   N2   108.26  3.000
 0EX  H5   C8   N2   112.74  3.000
 0EX  H6   C8   C7   109.36  3.000
 0EX  H5   C8   C7   109.25  3.000
 0EX  N2   C8   C7   110.65  3.000
 0EX  H7   N2   C9   108.84  3.000
 0EX  H7   N2   C8   108.83  3.000
 0EX  C9   N2   C8   112.89  3.000
 0EX  H10  C9   H9   105.83  3.000
 0EX  H10  C9   C10  109.06  3.000
 0EX  H9   C9   C10  109.10  3.000
 0EX  H10  C9   N2   107.64  3.000
 0EX  H9   C9   N2   113.17  3.000
 0EX  C10  C9   N2   111.79  3.000
 0EX  C15  C10  C11  118.63  3.000
 0EX  C11  C10  C9   120.69  3.000
 0EX  C15  C10  C9   120.68  3.000
 0EX  H11  C11  C12  119.68  3.000
 0EX  H11  C11  C10  119.43  3.000
 0EX  C12  C11  C10  120.89  3.000
 0EX  H12  C12  C13  120.15  3.000
 0EX  H12  C12  C11  119.81  3.000
 0EX  C13  C12  C11  120.04  3.000
 0EX  H13  C13  C14  120.24  3.000
 0EX  H13  C13  C12  120.25  3.000
 0EX  C14  C13  C12  119.52  3.000
 0EX  H14  C14  C15  119.81  3.000
 0EX  H14  C14  C13  119.92  3.000
 0EX  C15  C14  C13  120.26  3.000
 0EX  H15  C15  C14  119.94  3.000
 0EX  H15  C15  C10  119.40  3.000
 0EX  C14  C15  C10  120.66  3.000
 0EX  N3   C16  C6   128.69  3.000
 0EX  C6   C16  C3   121.10  3.000
 0EX  N3   C16  C3   110.21  3.000
 0EX  C17  N3   C16  105.15  3.000
 0EX  N4   C17  N3   124.22  3.000
 0EX  N3   C17  N1   113.14  3.000
 0EX  N4   C17  N1   122.62  3.000
 0EX  H17  N4   C1   117.64  3.000
 0EX  H17  N4   C17  114.91  3.000
 0EX  C1   N4   C17  124.03  3.000
 0EX  C20  C1   H19  108.79  3.000
 0EX  C20  C1   H18  109.79  3.000
 0EX  H19  C1   H18  107.25  3.000
 0EX  C20  C1   N4   110.03  3.000
 0EX  H19  C1   N4   109.27  3.000
 0EX  H18  C1   N4   111.62  3.000
 0EX  C18  N5   C5   118.54  3.000
 0EX  N7   C18  N6   116.02  3.000
 0EX  N6   C18  N5   120.85  3.000
 0EX  N7   C18  N5   123.09  3.000
 0EX  H22  N6   H21  114.66  3.000
 0EX  H22  N6   C18  119.34  3.000
 0EX  H21  N6   C18  115.77  3.000
 0EX  H23  N7   C19  116.70  3.000
 0EX  H23  N7   C18  119.54  3.000
 0EX  C19  N7   C18  123.75  3.000
 0EX  O1   C19  N7   120.30  3.000
 0EX  N7   C19  C4   114.06  3.000
 0EX  O1   C19  C4   125.64  3.000
 0EX  H16  C20  H8   107.10  3.000
 0EX  H16  C20  C21  109.92  3.000
 0EX  H8   C20  C21  110.46  3.000
 0EX  H16  C20  C1   109.25  3.000
 0EX  H8   C20  C1   108.92  3.000
 0EX  C21  C20  C1   111.10  3.000
 0EX  C26  C21  C22  118.57  3.000
 0EX  C26  C21  C20  120.78  3.000
 0EX  C22  C21  C20  120.62  3.000
 0EX  H20  C22  C23  119.59  3.000
 0EX  H20  C22  C21  119.59  3.000
 0EX  C23  C22  C21  120.82  3.000
 0EX  H24  C23  C24  120.10  3.000
 0EX  H24  C23  C22  119.79  3.000
 0EX  C24  C23  C22  120.12  3.000
 0EX  H25  C24  C25  120.24  3.000
 0EX  H25  C24  C23  120.20  3.000
 0EX  C25  C24  C23  119.56  3.000
 0EX  H26  C25  C26  119.77  3.000
 0EX  H26  C25  C24  120.11  3.000
 0EX  C26  C25  C24  120.12  3.000
 0EX  H27  C26  C25  119.59  3.000
 0EX  H27  C26  C21  119.59  3.000
 0EX  C25  C26  C21  120.82  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
 0EX  CONST_01  C16  N3   C17  N1      0.00   0.0  0
 0EX  CONST_02  N3   C16  C3   N1      0.00   0.0  0
 0EX  CONST_03  C6   C16  C3   N1    180.00   0.0  0
 0EX  CONST_04  C4   C2   C3   N1    180.00   0.0  0
 0EX  CONST_05  N3   C17  N1   C3      0.00   0.0  0
 0EX  CONST_06  C17  N3   C16  C3      0.00   0.0  0
 0EX  CONST_07  C5   C6   C16  C3      0.00   0.0  0
 0EX  CONST_08  C5   C4   C2   C3      0.00   0.0  0
 0EX  CONST_09  C17  N1   C3   C2    180.00   0.0  0
 0EX  CONST_10  N3   C16  C3   C2    180.00   0.0  0
 0EX  CONST_11  C6   C16  C3   C2      0.00   0.0  0
 0EX  CONST_12  C6   C5   C4   C2      0.00   0.0  0
 0EX  CONST_13  C16  C3   C2   C4      0.00   0.0  0
 0EX  CONST_14  C16  C6   C5   C4      0.00   0.0  0
 0EX  CONST_15  N3   C16  C6   C5    180.00   0.0  0
 0EX  CONST_16  C17  N3   C16  C6    180.00   0.0  0
 0EX  CONST_17  C13  C14  C15  C10     0.00   0.0  0
 0EX  CONST_18  C13  C12  C11  C10     0.00   0.0  0
 0EX  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 0EX  CONST_20  C14  C15  C10  C11     0.00   0.0  0
 0EX  CONST_21  C15  C14  C13  C12     0.00   0.0  0
 0EX  CONST_22  C15  C10  C11  C12     0.00   0.0  0
 0EX  CONST_23  C17  N1   C3   C16     0.00   0.0  0
 0EX  CONST_24  C24  C23  C22  C21     0.00   0.0  0
 0EX  CONST_25  C24  C25  C26  C21     0.00   0.0  0
 0EX  CONST_26  C25  C26  C21  C22     0.00   0.0  0
 0EX  CONST_27  C25  C24  C23  C22     0.00   0.0  0
 0EX  CONST_28  C26  C21  C22  C23     0.00   0.0  0
 0EX  CONST_29  C26  C25  C24  C23     0.00   0.0  0
 0EX  CONST_30  C18  N7   C19  C4      0.00   0.0  0
 0EX  CONST_31  N7   C18  N5   C5      0.00   0.0  0
 0EX  CONST_32  C19  N7   C18  N5      0.00   0.0  0
 0EX  CONST_33  N4   C17  N1   C3    180.00   0.0  0
 0EX  CONST_34  C7   C6   C16  C3    180.00   0.0  0
 0EX  CONST_35  C7   C6   C5   C4    180.00   0.0  0
 0EX  CONST_36  N3   C16  C6   C7      0.00   0.0  0
 0EX  CONST_37  N5   C5   C6   C7      0.00   0.0  0
 0EX  CONST_38  C14  C15  C10  C9    180.00   0.0  0
 0EX  CONST_39  C12  C11  C10  C9    180.00   0.0  0
 0EX  CONST_40  N4   C17  N3   C16   180.00   0.0  0
 0EX  CONST_41  C23  C22  C21  C20   180.00   0.0  0
 0EX  CONST_42  C25  C26  C21  C20   180.00   0.0  0
 0EX  CONST_43  N6   C18  N5   C5    180.00   0.0  0
 0EX  CONST_44  O1   C19  N7   C18   180.00   0.0  0
 0EX  CONST_45  C19  N7   C18  N6    180.00   0.0  0
 0EX  CONST_46  H2   C2   C3   N1      0.00   0.0  0
 0EX  CONST_47  H1   N1   C3   C2      0.00   0.0  0
 0EX  CONST_48  H14  C14  C15  C10   180.00   0.0  0
 0EX  CONST_49  H12  C12  C11  C10   180.00   0.0  0
 0EX  CONST_50  H13  C13  C12  C11   180.00   0.0  0
 0EX  CONST_51  H15  C15  C10  C11   180.00   0.0  0
 0EX  CONST_52  H11  C11  C12  C13   180.00   0.0  0
 0EX  CONST_53  H24  C23  C22  C21   180.00   0.0  0
 0EX  CONST_54  H26  C25  C26  C21   180.00   0.0  0
 0EX  CONST_55  H27  C26  C21  C22   180.00   0.0  0
 0EX  CONST_56  H25  C24  C23  C22   180.00   0.0  0
 0EX  CONST_57  H20  C22  C23  C24   180.00   0.0  0
 0EX  CONST_58  H23  N7   C19  C4    180.00   0.0  0
 0EX  CONST_59  C1   N4   C17  N1      0.00   0.0  0
 0EX  CONST_60  C1   N4   C17  N3    180.00   0.0  0
 0EX  CONST_61  H17  N4   C17  N1    180.00   0.0  0
 0EX  CONST_62  H21  N6   C18  N5      0.00   0.0  0
 0EX  Var_01    C8   C7   C6   C5     87.25  30.0  2
 0EX  Var_02    C15  C10  C9   N2    -45.40  30.0  2
 0EX  Var_03    C22  C21  C20  C1     87.55  30.0  2
 0EX  Var_04    N2   C8   C7   C6   -179.63  30.0  1
 0EX  Var_05    C10  C9   N2   C8    177.15  30.0  3
 0EX  Var_06    C20  C1   N4   C17   167.68  30.0  1
 0EX  Var_07    C21  C20  C1   N4   -179.74  30.0  3
 0EX  Var_08    C9   N2   C8   C7   -178.83  30.0  2

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
 0EX  plan-1  C9   0.020
 0EX  plan-1  C10  0.020
 0EX  plan-1  C11  0.020
 0EX  plan-1  C12  0.020
 0EX  plan-1  C13  0.020
 0EX  plan-1  C14  0.020
 0EX  plan-1  C15  0.020
 0EX  plan-1  H11  0.020
 0EX  plan-1  H12  0.020
 0EX  plan-1  H13  0.020
 0EX  plan-1  H14  0.020
 0EX  plan-1  H15  0.020
 0EX  plan-2  C20  0.020
 0EX  plan-2  C21  0.020
 0EX  plan-2  C22  0.020
 0EX  plan-2  C23  0.020
 0EX  plan-2  C24  0.020
 0EX  plan-2  C25  0.020
 0EX  plan-2  C26  0.020
 0EX  plan-2  H20  0.020
 0EX  plan-2  H24  0.020
 0EX  plan-2  H25  0.020
 0EX  plan-2  H26  0.020
 0EX  plan-2  H27  0.020
 0EX  plan-3  N1   0.020
 0EX  plan-3  C3   0.020
 0EX  plan-3  C2   0.020
 0EX  plan-3  C4   0.020
 0EX  plan-3  C5   0.020
 0EX  plan-3  C6   0.020
 0EX  plan-3  C7   0.020
 0EX  plan-3  C16  0.020
 0EX  plan-3  N3   0.020
 0EX  plan-3  C17  0.020
 0EX  plan-3  N4   0.020
 0EX  plan-3  N5   0.020
 0EX  plan-3  C18  0.020
 0EX  plan-3  N6   0.020
 0EX  plan-3  N7   0.020
 0EX  plan-3  C19  0.020
 0EX  plan-3  O1   0.020
 0EX  plan-3  H1   0.020
 0EX  plan-3  H2   0.020
 0EX  plan-3  H21  0.020
 0EX  plan-3  H22  0.020
 0EX  plan-3  H23  0.020
 0EX  plan-4  C17  0.020
 0EX  plan-4  N4   0.020
 0EX  plan-4  C1   0.020
 0EX  plan-4  H17  0.020

