# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 14:19:01 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: ~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
#
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
 9O2  9O2  ~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide  ligand  56  31  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9O2
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
 9O2  C4   C  CR66  0   0.277  -0.9045   2.5311  -0.0468
 9O2  C5   C  CR66  0  -0.058   0.4997   2.6788  -0.0581
 9O2  C6   C  CR6   0   0.542   1.2563   1.4623  -0.0876
 9O2  N1   N  N     0  -0.514   0.6502   0.2882  -0.0925
 9O2  N3   N  N     0  -0.504  -1.4878   1.3026  -0.0506
 9O2  CAJ  C  CH3   0  -0.660  -8.1819  -1.6397  -0.4847
 9O2  CAH  C  CH2   0  -0.581  -7.0747  -2.3541   0.2722
 9O2  CAG  C  C     0   0.550  -5.7051  -1.7590   0.0213
 9O2  OAI  O  O     0  -0.471  -5.5436  -0.5781  -0.2298
 9O2  CAN  C  CR6   0   0.401  -3.3078  -2.4480   0.0445
 9O2  CAO  C  CR16  0  -0.367  -2.7050  -1.1932   0.0118
 9O2  CAM  C  CR16  0  -0.348  -2.5048  -3.5918   0.0097
 9O2  CAL  C  CR16  0  -0.228  -1.1282  -3.4751  -0.0544
 9O2  CAK  C  CR16  0  -0.315  -0.5252  -2.2264  -0.0848
 9O2  CAP  C  CR6   0   0.003  -1.3159  -1.0811  -0.0503
 9O2  C2   C  CR6   0   0.370  -0.6910   0.2670  -0.0653
 9O2  CBC  C  CR16  0  -0.425  -1.7245   3.6673  -0.0260
 9O2  CBD  C  CR6   0   0.347  -1.1790   4.9427  -0.0053
 9O2  NAQ  N  NH2   0  -0.860  -1.9626   6.0552   0.0689
 9O2  CBE  C  CR16  0  -0.322   0.2343   5.0795  -0.0107
 9O2  CAZ  C  CR16  0  -0.301   1.0418   3.9770  -0.0352
 9O2  NAS  N  NH1   0  -0.681   2.5961   1.4785  -0.0946
 9O2  CAU  C  CH2   0  -0.239   3.4170   0.2911  -0.1857
 9O2  CAR  C  CH2   0  -0.556   4.8451   0.6119   0.2461
 9O2  CAT  C  CR6   0   0.125   5.7265  -0.5998   0.1339
 9O2  CAA  C  CR16  0  -0.307   5.9138  -1.4467   1.2236
 9O2  CAB  C  CR16  0  -0.240   6.7008  -2.5856   1.1123
 9O2  CAC  C  CR16  0  -0.271   7.3113  -2.8955  -0.0960
 9O2  CAD  C  CR16  0  -0.240   7.1300  -2.0588  -1.1901
 9O2  CAE  C  CR16  0  -0.305   6.3422  -0.9215  -1.0740
 9O2  H1   H  HCH3  0   0.231  -8.2147  -0.5789  -0.2424
 9O2  H2   H  HCH3  0   0.231  -8.0543  -1.7363  -1.5630
 9O2  H3   H  HCH3  0   0.237  -9.1482  -2.0703  -0.2256
 9O2  H4   H  HCH2  0   0.277  -7.2562  -2.2859   1.3500
 9O2  H5   H  HCH2  0   0.257  -7.0800  -3.4206   0.0374
 9O2  H6   H  HNH1  0   0.413  -4.9608  -3.6109   0.2958
 9O2  H7   H  HCR6  0   0.274  -3.2978  -0.2947   0.0401
 9O2  H8   H  HCR6  0   0.271  -2.9623  -4.5742   0.0352
 9O2  H9   H  HCR6  0   0.260  -0.5190  -4.3690  -0.0812
 9O2  H10  H  HCR6  0   0.258   0.5506  -2.1384  -0.1318
 9O2  H11  H  HCR6  0   0.254  -2.7992   3.5294  -0.0204
 9O2  H12  H  HNH2  0   0.389  -2.9350   5.9605  -0.1720
 9O2  H13  H  HNH2  0   0.389  -1.5592   6.9346  -0.2065
 9O2  H14  H  HCR6  0   0.268   0.6726   6.0696   0.0098
 9O2  H15  H  HCR6  0   0.252   2.1134   4.1342  -0.0318
 9O2  H16  H  HNH1  0   0.407   3.0624   2.3578  -0.2423
 9O2  H17  H  HCH2  0   0.251   2.9983  -0.4837   0.4568
 9O2  H18  H  HCH2  0   0.236   3.4169  -0.1083  -1.2058
 9O2  H19  H  HCH2  0   0.255   5.2424   1.4189  -0.3762
 9O2  H20  H  HCH2  0   0.258   4.8345   0.9761   1.2756
 9O2  H21  H  HCR6  0   0.249   5.4448  -1.2087   2.1716
 9O2  H22  H  HCR6  0   0.254   6.8399  -3.2292   1.9716
 9O2  H23  H  HCR6  0   0.254   7.9279  -3.7806  -0.1836
 9O2  H24  H  HCR6  0   0.254   7.6061  -2.2896  -2.1347
 9O2  H25  H  HCR6  0   0.248   6.2086  -0.2713  -1.9313
 9O2  NAF  N  NH1   0  -0.750  -4.6885  -2.6535   0.1338

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
 9O2  CAJ  CAH  single    1.520  0.020  1.520
 9O2  CAH  CAG  single    1.514  0.020  1.514
 9O2  NAQ  CBD  single    1.363  0.020  1.363
 9O2  OAI  CAG  double    1.218  0.020  1.218
 9O2  CAG  NAF  single    1.359  0.020  1.359
 9O2  CBD  CBC  aromatic  1.387  0.020  1.387
 9O2  CBD  CBE  aromatic  1.420  0.020  1.420
 9O2  CBC  C4   aromatic  1.401  0.020  1.401
 9O2  NAF  CAN  single    1.399  0.020  1.399
 9O2  CBE  CAZ  aromatic  1.367  0.020  1.367
 9O2  C4   N3   aromatic  1.360  0.020  1.360
 9O2  C4   C5   aromatic  1.412  0.020  1.412
 9O2  N3   C2   aromatic  1.307  0.020  1.307
 9O2  CAO  CAN  aromatic  1.392  0.020  1.392
 9O2  CAO  CAP  aromatic  1.395  0.020  1.395
 9O2  CAN  CAM  aromatic  1.398  0.020  1.398
 9O2  CAZ  C5   aromatic  1.407  0.020  1.407
 9O2  C5   C6   aromatic  1.433  0.020  1.433
 9O2  C2   CAP  single    1.486  0.020  1.486
 9O2  C2   N1   aromatic  1.342  0.020  1.342
 9O2  CAP  CAK  aromatic  1.392  0.020  1.392
 9O2  CAM  CAL  aromatic  1.383  0.020  1.383
 9O2  C6   N1   aromatic  1.321  0.020  1.321
 9O2  C6   NAS  single    1.340  0.020  1.340
 9O2  CAK  CAL  aromatic  1.387  0.020  1.387
 9O2  NAS  CAU  single    1.446  0.020  1.446
 9O2  CAU  CAR  single    1.526  0.020  1.526
 9O2  CAR  CAT  single    1.503  0.020  1.503
 9O2  CAA  CAT  aromatic  1.393  0.020  1.393
 9O2  CAA  CAB  aromatic  1.389  0.020  1.389
 9O2  CAT  CAE  aromatic  1.393  0.020  1.393
 9O2  CAB  CAC  aromatic  1.389  0.020  1.389
 9O2  CAE  CAD  aromatic  1.388  0.020  1.388
 9O2  CAC  CAD  aromatic  1.389  0.020  1.389
 9O2  CAJ  H1   single    0.970  0.020  1.090
 9O2  CAJ  H2   single    0.970  0.020  1.090
 9O2  CAJ  H3   single    0.970  0.020  1.090
 9O2  CAH  H4   single    0.970  0.020  1.090
 9O2  CAH  H5   single    0.970  0.020  1.090
 9O2  NAF  H6   single    0.860  0.020  1.020
 9O2  CAO  H7   single    0.930  0.020  1.080
 9O2  CAM  H8   single    0.930  0.020  1.080
 9O2  CAL  H9   single    0.930  0.020  1.080
 9O2  CAK  H10  single    0.930  0.020  1.080
 9O2  CBC  H11  single    0.930  0.020  1.080
 9O2  NAQ  H12  single    0.890  0.020  1.040
 9O2  NAQ  H13  single    0.890  0.020  1.040
 9O2  CBE  H14  single    0.930  0.020  1.080
 9O2  CAZ  H15  single    0.930  0.020  1.080
 9O2  NAS  H16  single    0.860  0.020  1.020
 9O2  CAU  H17  single    0.970  0.020  1.090
 9O2  CAU  H18  single    0.970  0.020  1.090
 9O2  CAR  H19  single    0.970  0.020  1.090
 9O2  CAR  H20  single    0.970  0.020  1.090
 9O2  CAA  H21  single    0.930  0.020  1.080
 9O2  CAB  H22  single    0.930  0.020  1.080
 9O2  CAC  H23  single    0.930  0.020  1.080
 9O2  CAD  H24  single    0.930  0.020  1.080
 9O2  CAE  H25  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
 9O2  CBC  C4   N3   118.78  3.000
 9O2  N3   C4   C5   121.41  3.000
 9O2  CBC  C4   C5   119.81  3.000
 9O2  CAZ  C5   C6   125.47  3.000
 9O2  C6   C5   C4   115.88  3.000
 9O2  CAZ  C5   C4   118.66  3.000
 9O2  NAS  C6   N1   117.99  3.000
 9O2  NAS  C6   C5   121.18  3.000
 9O2  N1   C6   C5   120.82  3.000
 9O2  C2   N1   C6   118.19  3.000
 9O2  C2   N3   C4   117.02  3.000
 9O2  H3   CAJ  H2   107.71  3.000
 9O2  H3   CAJ  H1   107.79  3.000
 9O2  H2   CAJ  H1   108.06  3.000
 9O2  H3   CAJ  CAH  110.01  3.000
 9O2  H2   CAJ  CAH  111.45  3.000
 9O2  H1   CAJ  CAH  111.66  3.000
 9O2  H5   CAH  H4   105.76  3.000
 9O2  H5   CAH  CAG  110.65  3.000
 9O2  H4   CAH  CAG  106.77  3.000
 9O2  H5   CAH  CAJ  110.39  3.000
 9O2  H4   CAH  CAJ  109.89  3.000
 9O2  CAG  CAH  CAJ  113.06  3.000
 9O2  NAF  CAG  OAI  123.79  3.000
 9O2  NAF  CAG  CAH  113.84  3.000
 9O2  OAI  CAG  CAH  122.35  3.000
 9O2  CAM  CAN  CAO  119.21  3.000
 9O2  CAM  CAN  NAF  116.64  3.000
 9O2  CAO  CAN  NAF  124.14  3.000
 9O2  H7   CAO  CAP  118.84  3.000
 9O2  H7   CAO  CAN  120.86  3.000
 9O2  CAP  CAO  CAN  120.30  3.000
 9O2  H8   CAM  CAL  119.85  3.000
 9O2  H8   CAM  CAN  119.90  3.000
 9O2  CAL  CAM  CAN  120.26  3.000
 9O2  H9   CAL  CAK  119.90  3.000
 9O2  H9   CAL  CAM  119.46  3.000
 9O2  CAK  CAL  CAM  120.64  3.000
 9O2  H10  CAK  CAP  119.97  3.000
 9O2  H10  CAK  CAL  120.47  3.000
 9O2  CAP  CAK  CAL  119.55  3.000
 9O2  C2   CAP  CAK  120.48  3.000
 9O2  CAK  CAP  CAO  120.04  3.000
 9O2  C2   CAP  CAO  119.48  3.000
 9O2  CAP  C2   N3   117.54  3.000
 9O2  CAP  C2   N1   115.78  3.000
 9O2  N3   C2   N1   126.68  3.000
 9O2  H11  CBC  CBD  120.46  3.000
 9O2  H11  CBC  C4   118.51  3.000
 9O2  CBD  CBC  C4   121.03  3.000
 9O2  CBE  CBD  NAQ  119.60  3.000
 9O2  CBE  CBD  CBC  118.68  3.000
 9O2  NAQ  CBD  CBC  121.68  3.000
 9O2  H13  NAQ  H12  113.85  3.000
 9O2  H13  NAQ  CBD  117.91  3.000
 9O2  H12  NAQ  CBD  117.76  3.000
 9O2  H14  CBE  CAZ  119.91  3.000
 9O2  H14  CBE  CBD  119.40  3.000
 9O2  CAZ  CBE  CBD  120.69  3.000
 9O2  H15  CAZ  CBE  117.87  3.000
 9O2  H15  CAZ  C5   121.01  3.000
 9O2  CBE  CAZ  C5   121.12  3.000
 9O2  H16  NAS  CAU  116.43  3.000
 9O2  H16  NAS  C6   118.34  3.000
 9O2  CAU  NAS  C6   123.91  3.000
 9O2  H18  CAU  H17  106.84  3.000
 9O2  H18  CAU  CAR  109.89  3.000
 9O2  H17  CAU  CAR  110.00  3.000
 9O2  H18  CAU  NAS  110.97  3.000
 9O2  H17  CAU  NAS  109.17  3.000
 9O2  CAR  CAU  NAS  109.92  3.000
 9O2  H20  CAR  H19  107.09  3.000
 9O2  H20  CAR  CAT  110.18  3.000
 9O2  H19  CAR  CAT  109.84  3.000
 9O2  H20  CAR  CAU  109.13  3.000
 9O2  H19  CAR  CAU  109.52  3.000
 9O2  CAT  CAR  CAU  111.00  3.000
 9O2  CAE  CAT  CAA  118.59  3.000
 9O2  CAE  CAT  CAR  120.67  3.000
 9O2  CAA  CAT  CAR  120.72  3.000
 9O2  H21  CAA  CAB  119.69  3.000
 9O2  H21  CAA  CAT  119.51  3.000
 9O2  CAB  CAA  CAT  120.80  3.000
 9O2  H22  CAB  CAC  120.10  3.000
 9O2  H22  CAB  CAA  119.78  3.000
 9O2  CAC  CAB  CAA  120.12  3.000
 9O2  H23  CAC  CAD  120.21  3.000
 9O2  H23  CAC  CAB  120.22  3.000
 9O2  CAD  CAC  CAB  119.57  3.000
 9O2  H24  CAD  CAE  119.81  3.000
 9O2  H24  CAD  CAC  120.09  3.000
 9O2  CAE  CAD  CAC  120.10  3.000
 9O2  H25  CAE  CAD  119.68  3.000
 9O2  H25  CAE  CAT  119.51  3.000
 9O2  CAD  CAE  CAT  120.82  3.000
 9O2  H6   NAF  CAN  114.60  3.000
 9O2  H6   NAF  CAG  115.87  3.000
 9O2  CAN  NAF  CAG  129.53  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
 9O2  CONST_01  CBE  CBD  CBC  C4      0.00   0.0  0
 9O2  CONST_02  CAP  C2   N3   C4    180.00   0.0  0
 9O2  CONST_03  N1   C2   N3   C4      0.00   0.0  0
 9O2  CONST_04  CBE  CAZ  C5   C4      0.00   0.0  0
 9O2  CONST_05  N1   C6   C5   C4      0.00   0.0  0
 9O2  CONST_06  CBD  CBC  C4   C5      0.00   0.0  0
 9O2  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 9O2  CONST_08  CBD  CBE  CAZ  C5      0.00   0.0  0
 9O2  CONST_09  C2   N1   C6   C5      0.00   0.0  0
 9O2  CONST_10  CBC  C4   C5   C6    180.00   0.0  0
 9O2  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 9O2  CONST_12  CBE  CAZ  C5   C6    180.00   0.0  0
 9O2  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 9O2  CONST_14  CAP  C2   N1   C6    180.00   0.0  0
 9O2  CONST_15  CAO  CAP  C2   N1    180.00   0.0  0
 9O2  CONST_16  CAK  CAP  C2   N1      0.00   0.0  0
 9O2  CONST_17  CAZ  C5   C6   N1    180.00   0.0  0
 9O2  CONST_18  CBD  CBC  C4   N3    180.00   0.0  0
 9O2  CONST_19  CAZ  C5   C4   N3    180.00   0.0  0
 9O2  CONST_20  CAO  CAP  C2   N3      0.00   0.0  0
 9O2  CONST_21  CAK  CAP  C2   N3    180.00   0.0  0
 9O2  CONST_22  C2   CAP  CAO  CAN   180.00   0.0  0
 9O2  CONST_23  CAK  CAP  CAO  CAN     0.00   0.0  0
 9O2  CONST_24  CAK  CAL  CAM  CAN     0.00   0.0  0
 9O2  CONST_25  CAL  CAM  CAN  CAO     0.00   0.0  0
 9O2  CONST_26  CAL  CAK  CAP  CAO     0.00   0.0  0
 9O2  CONST_27  CAP  CAO  CAN  CAM     0.00   0.0  0
 9O2  CONST_28  CAP  CAK  CAL  CAM     0.00   0.0  0
 9O2  CONST_29  C2   CAP  CAK  CAL   180.00   0.0  0
 9O2  CONST_30  CBC  C4   N3   C2    180.00   0.0  0
 9O2  CONST_31  CAZ  CBE  CBD  CBC     0.00   0.0  0
 9O2  CONST_32  CAZ  C5   C4   CBC     0.00   0.0  0
 9O2  CONST_33  CAC  CAB  CAA  CAT     0.00   0.0  0
 9O2  CONST_34  CAC  CAD  CAE  CAT     0.00   0.0  0
 9O2  CONST_35  CAD  CAE  CAT  CAA     0.00   0.0  0
 9O2  CONST_36  CAD  CAC  CAB  CAA     0.00   0.0  0
 9O2  CONST_37  CAE  CAT  CAA  CAB     0.00   0.0  0
 9O2  CONST_38  CAE  CAD  CAC  CAB     0.00   0.0  0
 9O2  CONST_39  NAQ  CBD  CBC  C4    180.00   0.0  0
 9O2  CONST_40  NAS  C6   C5   C4    180.00   0.0  0
 9O2  CONST_41  CAP  CAO  CAN  NAF   180.00   0.0  0
 9O2  CONST_42  CAL  CAM  CAN  NAF   180.00   0.0  0
 9O2  CONST_43  NAS  C6   N1   C2    180.00   0.0  0
 9O2  CONST_44  CAZ  CBE  CBD  NAQ   180.00   0.0  0
 9O2  CONST_45  NAS  C6   C5   CAZ     0.00   0.0  0
 9O2  CONST_46  CAB  CAA  CAT  CAR   180.00   0.0  0
 9O2  CONST_47  CAD  CAE  CAT  CAR   180.00   0.0  0
 9O2  CONST_48  H15  CAZ  C5   C4    180.00   0.0  0
 9O2  CONST_49  H11  CBC  C4   C5    180.00   0.0  0
 9O2  CONST_50  H14  CBE  CAZ  C5    180.00   0.0  0
 9O2  CONST_51  H9   CAL  CAM  CAN   180.00   0.0  0
 9O2  CONST_52  H8   CAM  CAN  CAO   180.00   0.0  0
 9O2  CONST_53  H10  CAK  CAP  CAO   180.00   0.0  0
 9O2  CONST_54  H7   CAO  CAN  CAM   180.00   0.0  0
 9O2  CONST_55  H22  CAB  CAA  CAT   180.00   0.0  0
 9O2  CONST_56  H24  CAD  CAE  CAT   180.00   0.0  0
 9O2  CONST_57  H25  CAE  CAT  CAA   180.00   0.0  0
 9O2  CONST_58  H23  CAC  CAB  CAA   180.00   0.0  0
 9O2  CONST_59  H21  CAA  CAB  CAC   180.00   0.0  0
 9O2  CONST_60  CAU  NAS  C6   C5    180.00   0.0  0
 9O2  CONST_61  CAU  NAS  C6   N1      0.00   0.0  0
 9O2  CONST_62  CAO  CAN  NAF  CAG     0.00   0.0  0
 9O2  CONST_63  CAM  CAN  NAF  CAG   180.00   0.0  0
 9O2  CONST_64  H16  NAS  C6   C5      0.00   0.0  0
 9O2  CONST_65  H6   NAF  CAN  CAO   180.00   0.0  0
 9O2  CONST_68  CAN  NAF  CAG  CAH   180.00   0.0  0
 9O2  CONST_69  CAN  NAF  CAG  OAI     0.00   0.0  0
 9O2  Var_01    CAA  CAT  CAR  CAU   -92.60  30.0  2
 9O2  Var_02    CAR  CAU  NAS  C6   -163.14  30.0  3
 9O2  Var_03    CAT  CAR  CAU  NAS  -178.84  30.0  3
 9O2  Var_04    OAI  CAG  CAH  CAJ    30.24  30.0  3
 9O2  Var_05    H1   CAJ  CAH  CAG   -57.18  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
 9O2  plan-1  CAN  0.020
 9O2  plan-1  CAO  0.020
 9O2  plan-1  CAM  0.020
 9O2  plan-1  CAL  0.020
 9O2  plan-1  CAK  0.020
 9O2  plan-1  CAP  0.020
 9O2  plan-1  C2   0.020
 9O2  plan-1  H7   0.020
 9O2  plan-1  H8   0.020
 9O2  plan-1  H9   0.020
 9O2  plan-1  H10  0.020
 9O2  plan-1  NAF  0.020
 9O2  plan-2  CAR  0.020
 9O2  plan-2  CAT  0.020
 9O2  plan-2  CAA  0.020
 9O2  plan-2  CAB  0.020
 9O2  plan-2  CAC  0.020
 9O2  plan-2  CAD  0.020
 9O2  plan-2  CAE  0.020
 9O2  plan-2  H21  0.020
 9O2  plan-2  H22  0.020
 9O2  plan-2  H23  0.020
 9O2  plan-2  H24  0.020
 9O2  plan-2  H25  0.020
 9O2  plan-3  C4   0.020
 9O2  plan-3  C5   0.020
 9O2  plan-3  C6   0.020
 9O2  plan-3  N1   0.020
 9O2  plan-3  N3   0.020
 9O2  plan-3  CAP  0.020
 9O2  plan-3  C2   0.020
 9O2  plan-3  CBC  0.020
 9O2  plan-3  CBD  0.020
 9O2  plan-3  NAQ  0.020
 9O2  plan-3  CBE  0.020
 9O2  plan-3  CAZ  0.020
 9O2  plan-3  NAS  0.020
 9O2  plan-3  H11  0.020
 9O2  plan-3  H14  0.020
 9O2  plan-3  H15  0.020
 9O2  plan-4  CAH  0.020
 9O2  plan-4  CAG  0.020
 9O2  plan-4  OAI  0.020
 9O2  plan-4  CAN  0.020
 9O2  plan-4  H6   0.020
 9O2  plan-4  NAF  0.020
 9O2  plan-5  CBD  0.020
 9O2  plan-5  NAQ  0.020
 9O2  plan-5  H12  0.020
 9O2  plan-5  H13  0.020
 9O2  plan-6  C6   0.020
 9O2  plan-6  NAS  0.020
 9O2  plan-6  CAU  0.020
 9O2  plan-6  H16  0.020

