# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 19:43:45 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5
#
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
 8OK  8OK  2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine  ligand  59  32  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8OK
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
 8OK  C4   C  CR66  0   0.275   1.4267  -3.3692  -0.0459
 8OK  C5   C  CR66  0  -0.058   2.5656  -2.5336  -0.0335
 8OK  C6   C  CR6   0   0.538   2.3037  -1.1241  -0.0291
 8OK  N1   N  N     0  -0.515   1.0670  -0.6636  -0.0308
 8OK  N3   N  N     0  -0.508   0.1688  -2.8557  -0.0470
 8OK  CAM  C  CH2   0  -0.321  -5.4654   1.8634   0.7378
 8OK  CAN  C  CH2   0  -0.189  -6.7435   2.5326   0.2723
 8OK  OBF  O  O2    0  -0.480  -7.8368   1.6455   0.3040
 8OK  CAO  C  CH2   0  -0.185  -7.5839   0.5393  -0.5287
 8OK  CAP  C  CH2   0  -0.328  -6.3414  -0.2238  -0.1058
 8OK  NAA  N  NT    0  -0.523  -5.1978   0.6669  -0.0481
 8OK  CAS  C  CR6   0   0.381  -3.9272   0.1192  -0.0144
 8OK  CAT  C  CR16  0  -0.326  -2.7850   0.9388   0.0159
 8OK  CAF  C  CR16  0  -0.277  -1.5143   0.4003   0.0065
 8OK  CAR  C  CR16  0  -0.345  -3.7108  -1.2688  -0.0417
 8OK  CAQ  C  CR16  0  -0.277  -2.4321  -1.7955  -0.0528
 8OK  CAU  C  CR6   0  -0.046  -1.3030  -0.9796  -0.0283
 8OK  C2   C  CR6   0   0.362   0.0570  -1.5509  -0.0347
 8OK  CAX  C  CR16  0  -0.428   1.5888  -4.7622  -0.0493
 8OK  CAY  C  CR6   0   0.341   2.8510  -5.3368  -0.0389
 8OK  NAC  N  NH2   0  -0.859   3.0231  -6.6906  -0.0869
 8OK  CAZ  C  CR16  0  -0.324   3.9875  -4.4872  -0.0228
 8OK  CBA  C  CR16  0  -0.302   3.8404  -3.1278  -0.0183
 8OK  NAB  N  NH1   0  -0.683   3.3039  -0.2320  -0.0110
 8OK  CAW  C  CH2   0  -0.233   3.0998   1.1982  -0.0912
 8OK  CAV  C  CH2   0  -0.560   4.4058   1.9254   0.2116
 8OK  CAL  C  CR6   0   0.126   4.2378   3.4140   0.0921
 8OK  CAG  C  CR16  0  -0.310   4.5464   4.0750  -1.0942
 8OK  CAH  C  CR16  0  -0.239   4.3623   5.4465  -1.2136
 8OK  CAI  C  CR16  0  -0.271   3.8632   6.1785  -0.1444
 8OK  CAJ  C  CR16  0  -0.240   3.5499   5.5295   1.0433
 8OK  CAK  C  CR16  0  -0.304   3.7361   4.1585   1.1577
 8OK  H2   H  HCH2  0   0.228  -5.5428   1.6135   1.8055
 8OK  H3   H  HCH2  0   0.244  -6.9762   3.3704   0.9307
 8OK  H4   H  HCH2  0   0.207  -6.5992   2.9283  -0.7430
 8OK  H5   H  HCH2  0   0.244  -8.4497  -0.1220  -0.4765
 8OK  H6   H  HCH2  0   0.206  -7.4700   0.8649  -1.5724
 8OK  H7   H  HCH2  0   0.225  -6.5161  -0.7214   0.8598
 8OK  H8   H  HCH2  0   0.259  -6.1696  -1.0015  -0.8503
 8OK  H9   H  HCR6  0   0.261  -2.8798   2.0158   0.0245
 8OK  H10  H  HCR6  0   0.254  -0.6638   1.0686   0.0210
 8OK  H11  H  HCR6  0   0.267  -4.5408  -1.9604  -0.0387
 8OK  H12  H  HCR6  0   0.246  -2.3101  -2.8704  -0.0684
 8OK  H13  H  HCR6  0   0.252   0.7023  -5.3854  -0.0569
 8OK  H14  H  HNH2  0   0.387   2.2387  -7.2634   0.1774
 8OK  H15  H  HNH2  0   0.388   3.9057  -7.0552   0.2312
 8OK  H16  H  HCR6  0   0.266   4.9788  -4.9236  -0.0113
 8OK  H17  H  HCR6  0   0.252   4.7377  -2.5209   0.0022
 8OK  H18  H  HNH1  0   0.407   4.2446  -0.5633  -0.1405
 8OK  H19  H  HCH2  0   0.235   2.7337   1.4838  -1.0833
 8OK  H20  H  HCH2  0   0.246   2.3322   1.4945   0.6251
 8OK  H21  H  HCH2  0   0.258   4.7366   1.6646   1.2201
 8OK  H22  H  HCH2  0   0.255   5.1826   1.5842  -0.4787
 8OK  H23  H  HCR6  0   0.248   4.9418   3.5137  -1.9329
 8OK  H24  H  HCR6  0   0.254   4.6141   5.9435  -2.1418
 8OK  H25  H  HCR6  0   0.254   3.7230   7.2480  -0.2347
 8OK  H26  H  HCR6  0   0.254   3.1644   6.0913   1.8845
 8OK  H27  H  HCR6  0   0.249   3.4921   3.6604   2.0891
 8OK  H1   H  HCH2  0   0.261  -4.6580   2.5841   0.6321

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
 8OK  NAC  CAY  single    1.366  0.020  1.366
 8OK  CAY  CAX  aromatic  1.387  0.020  1.387
 8OK  CAY  CAZ  aromatic  1.419  0.020  1.419
 8OK  CAX  C4   aromatic  1.402  0.020  1.402
 8OK  CAZ  CBA  aromatic  1.367  0.020  1.367
 8OK  CAO  CAP  single    1.518  0.020  1.518
 8OK  CAO  OBF  single    1.408  0.020  1.408
 8OK  C4   N3   aromatic  1.359  0.020  1.359
 8OK  C4   C5   aromatic  1.413  0.020  1.413
 8OK  N3   C2   aromatic  1.310  0.020  1.310
 8OK  CAQ  CAR  aromatic  1.383  0.020  1.383
 8OK  CAQ  CAU  aromatic  1.393  0.020  1.393
 8OK  CAR  CAS  aromatic  1.405  0.020  1.405
 8OK  CAP  NAA  single    1.451  0.020  1.451
 8OK  OBF  CAN  single    1.408  0.020  1.408
 8OK  CBA  C5   aromatic  1.407  0.020  1.407
 8OK  C5   C6   aromatic  1.434  0.020  1.434
 8OK  C2   CAU  single    1.475  0.020  1.475
 8OK  C2   N1   aromatic  1.344  0.020  1.344
 8OK  CAU  CAF  aromatic  1.396  0.020  1.396
 8OK  CAS  NAA  single    1.384  0.020  1.384
 8OK  CAS  CAT  aromatic  1.406  0.020  1.406
 8OK  NAA  CAM  single    1.456  0.020  1.456
 8OK  CAN  CAM  single    1.516  0.020  1.516
 8OK  N1   C6   aromatic  1.320  0.020  1.320
 8OK  C6   NAB  single    1.340  0.020  1.340
 8OK  CAF  CAT  aromatic  1.380  0.020  1.380
 8OK  NAB  CAW  single    1.447  0.020  1.447
 8OK  CAW  CAV  single    1.525  0.020  1.525
 8OK  CAV  CAL  single    1.503  0.020  1.503
 8OK  CAL  CAK  aromatic  1.393  0.020  1.393
 8OK  CAL  CAG  aromatic  1.393  0.020  1.393
 8OK  CAK  CAJ  aromatic  1.388  0.020  1.388
 8OK  CAG  CAH  aromatic  1.389  0.020  1.389
 8OK  CAJ  CAI  aromatic  1.389  0.020  1.389
 8OK  CAH  CAI  aromatic  1.389  0.020  1.389
 8OK  CAM  H1   single    0.970  0.020  1.090
 8OK  CAM  H2   single    0.970  0.020  1.090
 8OK  CAN  H3   single    0.970  0.020  1.090
 8OK  CAN  H4   single    0.970  0.020  1.090
 8OK  CAO  H5   single    0.970  0.020  1.090
 8OK  CAO  H6   single    0.970  0.020  1.090
 8OK  CAP  H7   single    0.970  0.020  1.090
 8OK  CAP  H8   single    0.970  0.020  1.090
 8OK  CAT  H9   single    0.930  0.020  1.080
 8OK  CAF  H10  single    0.930  0.020  1.080
 8OK  CAR  H11  single    0.930  0.020  1.080
 8OK  CAQ  H12  single    0.930  0.020  1.080
 8OK  CAX  H13  single    0.930  0.020  1.080
 8OK  NAC  H14  single    0.890  0.020  1.040
 8OK  NAC  H15  single    0.890  0.020  1.040
 8OK  CAZ  H16  single    0.930  0.020  1.080
 8OK  CBA  H17  single    0.930  0.020  1.080
 8OK  NAB  H18  single    0.860  0.020  1.020
 8OK  CAW  H19  single    0.970  0.020  1.090
 8OK  CAW  H20  single    0.970  0.020  1.090
 8OK  CAV  H21  single    0.970  0.020  1.090
 8OK  CAV  H22  single    0.970  0.020  1.090
 8OK  CAG  H23  single    0.930  0.020  1.080
 8OK  CAH  H24  single    0.930  0.020  1.080
 8OK  CAI  H25  single    0.930  0.020  1.080
 8OK  CAJ  H26  single    0.930  0.020  1.080
 8OK  CAK  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
 8OK  CAX  C4   N3   118.84  3.000
 8OK  N3   C4   C5   121.53  3.000
 8OK  CAX  C4   C5   119.63  3.000
 8OK  CBA  C5   C6   125.51  3.000
 8OK  C6   C5   C4   115.74  3.000
 8OK  CBA  C5   C4   118.75  3.000
 8OK  NAB  C6   N1   117.84  3.000
 8OK  NAB  C6   C5   121.21  3.000
 8OK  N1   C6   C5   120.95  3.000
 8OK  C2   N1   C6   118.27  3.000
 8OK  C2   N3   C4   117.10  3.000
 8OK  H2   CAM  H1   107.30  3.000
 8OK  H2   CAM  NAA  110.51  3.000
 8OK  H1   CAM  NAA  110.84  3.000
 8OK  H2   CAM  CAN  109.83  3.000
 8OK  H1   CAM  CAN  107.67  3.000
 8OK  NAA  CAM  CAN  110.61  3.000
 8OK  H4   CAN  H3   108.00  3.000
 8OK  H4   CAN  OBF  110.45  3.000
 8OK  H3   CAN  OBF  107.74  3.000
 8OK  H4   CAN  CAM  109.38  3.000
 8OK  H3   CAN  CAM  109.49  3.000
 8OK  OBF  CAN  CAM  111.69  3.000
 8OK  CAO  OBF  CAN  110.02  3.000
 8OK  H6   CAO  H5   107.90  3.000
 8OK  H6   CAO  CAP  109.18  3.000
 8OK  H5   CAO  CAP  109.36  3.000
 8OK  H6   CAO  OBF  110.34  3.000
 8OK  H5   CAO  OBF  107.79  3.000
 8OK  CAP  CAO  OBF  112.16  3.000
 8OK  H8   CAP  H7   107.56  3.000
 8OK  H8   CAP  NAA  109.93  3.000
 8OK  H7   CAP  NAA  111.59  3.000
 8OK  H8   CAP  CAO  107.29  3.000
 8OK  H7   CAP  CAO  109.99  3.000
 8OK  NAA  CAP  CAO  110.34  3.000
 8OK  CAS  NAA  CAP  118.80  3.000
 8OK  CAS  NAA  CAM  118.73  3.000
 8OK  CAP  NAA  CAM  112.40  3.000
 8OK  CAR  CAS  CAT  116.81  3.000
 8OK  CAT  CAS  NAA  121.04  3.000
 8OK  CAR  CAS  NAA  122.14  3.000
 8OK  H9   CAT  CAF  118.00  3.000
 8OK  H9   CAT  CAS  120.63  3.000
 8OK  CAF  CAT  CAS  121.36  3.000
 8OK  H10  CAF  CAU  119.46  3.000
 8OK  H10  CAF  CAT  118.87  3.000
 8OK  CAU  CAF  CAT  121.67  3.000
 8OK  H11  CAR  CAQ  117.81  3.000
 8OK  H11  CAR  CAS  120.93  3.000
 8OK  CAQ  CAR  CAS  121.26  3.000
 8OK  H12  CAQ  CAU  119.39  3.000
 8OK  H12  CAQ  CAR  118.87  3.000
 8OK  CAU  CAQ  CAR  121.74  3.000
 8OK  C2   CAU  CAQ  121.35  3.000
 8OK  C2   CAU  CAF  121.49  3.000
 8OK  CAQ  CAU  CAF  117.16  3.000
 8OK  CAU  C2   N3   117.69  3.000
 8OK  CAU  C2   N1   115.91  3.000
 8OK  N3   C2   N1   126.40  3.000
 8OK  H13  CAX  CAY  120.42  3.000
 8OK  H13  CAX  C4   118.47  3.000
 8OK  CAY  CAX  C4   121.11  3.000
 8OK  CAZ  CAY  NAC  119.54  3.000
 8OK  CAZ  CAY  CAX  118.75  3.000
 8OK  NAC  CAY  CAX  121.68  3.000
 8OK  H15  NAC  H14  113.23  3.000
 8OK  H15  NAC  CAY  117.29  3.000
 8OK  H14  NAC  CAY  117.17  3.000
 8OK  H16  CAZ  CBA  119.93  3.000
 8OK  H16  CAZ  CAY  119.46  3.000
 8OK  CBA  CAZ  CAY  120.60  3.000
 8OK  H17  CBA  CAZ  117.90  3.000
 8OK  H17  CBA  C5   120.94  3.000
 8OK  CAZ  CBA  C5   121.16  3.000
 8OK  H18  NAB  CAW  116.77  3.000
 8OK  H18  NAB  C6   118.49  3.000
 8OK  CAW  NAB  C6   123.50  3.000
 8OK  H20  CAW  H19  106.78  3.000
 8OK  H20  CAW  CAV  110.04  3.000
 8OK  H19  CAW  CAV  109.98  3.000
 8OK  H20  CAW  NAB  109.34  3.000
 8OK  H19  CAW  NAB  110.79  3.000
 8OK  CAV  CAW  NAB  109.85  3.000
 8OK  H22  CAV  H21  107.04  3.000
 8OK  H22  CAV  CAL  109.76  3.000
 8OK  H21  CAV  CAL  110.09  3.000
 8OK  H22  CAV  CAW  109.52  3.000
 8OK  H21  CAV  CAW  109.19  3.000
 8OK  CAL  CAV  CAW  111.15  3.000
 8OK  CAK  CAL  CAG  118.53  3.000
 8OK  CAG  CAL  CAV  120.87  3.000
 8OK  CAK  CAL  CAV  120.58  3.000
 8OK  H23  CAG  CAH  119.55  3.000
 8OK  H23  CAG  CAL  119.61  3.000
 8OK  CAH  CAG  CAL  120.83  3.000
 8OK  H24  CAH  CAI  120.11  3.000
 8OK  H24  CAH  CAG  119.75  3.000
 8OK  CAI  CAH  CAG  120.14  3.000
 8OK  H25  CAI  CAJ  120.25  3.000
 8OK  H25  CAI  CAH  120.21  3.000
 8OK  CAJ  CAI  CAH  119.54  3.000
 8OK  H26  CAJ  CAK  119.75  3.000
 8OK  H26  CAJ  CAI  120.14  3.000
 8OK  CAK  CAJ  CAI  120.10  3.000
 8OK  H27  CAK  CAJ  119.63  3.000
 8OK  H27  CAK  CAL  119.51  3.000
 8OK  CAJ  CAK  CAL  120.86  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
 8OK  CONST_01  CAZ  CAY  CAX  C4      0.00   0.0  0
 8OK  CONST_02  CAU  C2   N3   C4    180.00   0.0  0
 8OK  CONST_03  N1   C2   N3   C4      0.00   0.0  0
 8OK  CONST_04  CAZ  CBA  C5   C4      0.00   0.0  0
 8OK  CONST_05  N1   C6   C5   C4      0.00   0.0  0
 8OK  CONST_06  CAY  CAX  C4   C5      0.00   0.0  0
 8OK  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 8OK  CONST_08  CAY  CAZ  CBA  C5      0.00   0.0  0
 8OK  CONST_09  C2   N1   C6   C5      0.00   0.0  0
 8OK  CONST_10  CAX  C4   C5   C6    180.00   0.0  0
 8OK  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 8OK  CONST_12  CAZ  CBA  C5   C6    180.00   0.0  0
 8OK  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 8OK  CONST_14  CAU  C2   N1   C6    180.00   0.0  0
 8OK  CONST_15  CAQ  CAU  C2   N1    180.00   0.0  0
 8OK  CONST_16  CAF  CAU  C2   N1      0.00   0.0  0
 8OK  CONST_17  CBA  C5   C6   N1    180.00   0.0  0
 8OK  CONST_18  CAY  CAX  C4   N3    180.00   0.0  0
 8OK  CONST_19  CBA  C5   C4   N3    180.00   0.0  0
 8OK  CONST_20  CAQ  CAU  C2   N3      0.00   0.0  0
 8OK  CONST_21  CAF  CAU  C2   N3    180.00   0.0  0
 8OK  CONST_22  CAU  CAQ  CAR  CAS     0.00   0.0  0
 8OK  CONST_23  CAU  CAF  CAT  CAS     0.00   0.0  0
 8OK  CONST_24  CAQ  CAR  CAS  CAT     0.00   0.0  0
 8OK  CONST_25  CAQ  CAU  CAF  CAT     0.00   0.0  0
 8OK  CONST_26  C2   CAU  CAF  CAT   180.00   0.0  0
 8OK  CONST_27  CAR  CAQ  CAU  CAF     0.00   0.0  0
 8OK  CONST_28  CAR  CAS  CAT  CAF     0.00   0.0  0
 8OK  CONST_29  C2   CAU  CAQ  CAR   180.00   0.0  0
 8OK  CONST_30  CAX  C4   N3   C2    180.00   0.0  0
 8OK  CONST_31  CBA  CAZ  CAY  CAX     0.00   0.0  0
 8OK  CONST_32  CBA  C5   C4   CAX     0.00   0.0  0
 8OK  CONST_33  CAI  CAJ  CAK  CAL     0.00   0.0  0
 8OK  CONST_34  CAI  CAH  CAG  CAL     0.00   0.0  0
 8OK  CONST_35  CAJ  CAK  CAL  CAG     0.00   0.0  0
 8OK  CONST_36  CAJ  CAI  CAH  CAG     0.00   0.0  0
 8OK  CONST_37  CAK  CAL  CAG  CAH     0.00   0.0  0
 8OK  CONST_38  CAK  CAJ  CAI  CAH     0.00   0.0  0
 8OK  CONST_39  CAQ  CAR  CAS  NAA   180.00   0.0  0
 8OK  CONST_40  CAF  CAT  CAS  NAA   180.00   0.0  0
 8OK  CONST_41  NAC  CAY  CAX  C4    180.00   0.0  0
 8OK  CONST_42  NAB  C6   C5   C4    180.00   0.0  0
 8OK  CONST_43  NAB  C6   N1   C2    180.00   0.0  0
 8OK  CONST_44  CBA  CAZ  CAY  NAC   180.00   0.0  0
 8OK  CONST_45  NAB  C6   C5   CBA     0.00   0.0  0
 8OK  CONST_46  CAJ  CAK  CAL  CAV   180.00   0.0  0
 8OK  CONST_47  CAH  CAG  CAL  CAV   180.00   0.0  0
 8OK  CONST_48  H17  CBA  C5   C4    180.00   0.0  0
 8OK  CONST_49  H13  CAX  C4   C5    180.00   0.0  0
 8OK  CONST_50  H16  CAZ  CBA  C5    180.00   0.0  0
 8OK  CONST_51  H11  CAR  CAS  NAA     0.00   0.0  0
 8OK  CONST_52  H9   CAT  CAS  NAA     0.00   0.0  0
 8OK  CONST_53  H12  CAQ  CAR  CAS   180.00   0.0  0
 8OK  CONST_54  H10  CAF  CAT  CAS   180.00   0.0  0
 8OK  CONST_55  H26  CAJ  CAK  CAL   180.00   0.0  0
 8OK  CONST_56  H24  CAH  CAG  CAL   180.00   0.0  0
 8OK  CONST_57  H27  CAK  CAL  CAG   180.00   0.0  0
 8OK  CONST_58  H25  CAI  CAH  CAG   180.00   0.0  0
 8OK  CONST_59  H23  CAG  CAH  CAI   180.00   0.0  0
 8OK  CONST_60  CAW  NAB  C6   C5    180.00   0.0  0
 8OK  CONST_61  CAW  NAB  C6   N1      0.00   0.0  0
 8OK  CONST_62  H18  NAB  C6   C5      0.00   0.0  0
 8OK  Var_01    CAO  CAP  NAA  CAM    51.01  30.0  1
 8OK  Var_02    CAR  CAS  NAA  CAM   143.22  30.0  2
 8OK  Var_03    CAP  CAO  OBF  CAN    59.50  30.0  1
 8OK  Var_04    CAP  NAA  CAM  CAN   -51.40  30.0  1
 8OK  Var_05    NAA  CAP  CAO  OBF   -55.20  30.0  1
 8OK  Var_06    NAA  CAM  CAN  OBF    55.49  30.0  1
 8OK  Var_07    H3   CAN  OBF  CAO  -179.77  30.0  1
 8OK  Var_08    CAK  CAL  CAV  CAW    83.91  30.0  2
 8OK  Var_09    CAV  CAW  NAB  C6    169.65  30.0  3
 8OK  Var_10    CAL  CAV  CAW  NAB   178.14  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
 8OK  plan-1  NAA  0.020
 8OK  plan-1  CAS  0.020
 8OK  plan-1  CAT  0.020
 8OK  plan-1  CAF  0.020
 8OK  plan-1  CAR  0.020
 8OK  plan-1  CAQ  0.020
 8OK  plan-1  CAU  0.020
 8OK  plan-1  C2   0.020
 8OK  plan-1  H9   0.020
 8OK  plan-1  H10  0.020
 8OK  plan-1  H11  0.020
 8OK  plan-1  H12  0.020
 8OK  plan-2  CAV  0.020
 8OK  plan-2  CAL  0.020
 8OK  plan-2  CAG  0.020
 8OK  plan-2  CAH  0.020
 8OK  plan-2  CAI  0.020
 8OK  plan-2  CAJ  0.020
 8OK  plan-2  CAK  0.020
 8OK  plan-2  H23  0.020
 8OK  plan-2  H24  0.020
 8OK  plan-2  H25  0.020
 8OK  plan-2  H26  0.020
 8OK  plan-2  H27  0.020
 8OK  plan-3  C4   0.020
 8OK  plan-3  C5   0.020
 8OK  plan-3  C6   0.020
 8OK  plan-3  N1   0.020
 8OK  plan-3  N3   0.020
 8OK  plan-3  CAU  0.020
 8OK  plan-3  C2   0.020
 8OK  plan-3  CAX  0.020
 8OK  plan-3  CAY  0.020
 8OK  plan-3  NAC  0.020
 8OK  plan-3  CAZ  0.020
 8OK  plan-3  CBA  0.020
 8OK  plan-3  NAB  0.020
 8OK  plan-3  H13  0.020
 8OK  plan-3  H16  0.020
 8OK  plan-3  H17  0.020
 8OK  plan-4  CAY  0.020
 8OK  plan-4  NAC  0.020
 8OK  plan-4  H14  0.020
 8OK  plan-4  H15  0.020
 8OK  plan-5  C6   0.020
 8OK  plan-5  NAB  0.020
 8OK  plan-5  CAW  0.020
 8OK  plan-5  H18  0.020

