# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 12:22:51 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1
#
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
 17L  17L  (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide  ligand  66  39  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_17L
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
 17L  C1    C  CR6   0  -0.353  -3.0521  -1.9612   1.4112
 17L  C2    C  CR6   0   0.475  -1.9197  -2.5506   0.8476
 17L  C3    C  CR16  0  -0.535  -0.9573  -1.8344   0.0493
 17L  C4    C  CR56  0   0.542  -1.2833  -0.5911  -0.3133
 17L  C5    C  C     0  -0.480  -2.6370  -0.0113  -0.1118
 17L  C6    C  CR6   0   0.507  -3.3610  -0.5947   1.0811
 17L  O7    O  O     0  -0.453  -0.4471   0.3130  -0.8340
 17L  C8    C  CR56  0   0.476  -1.0252   1.5513  -0.6748
 17L  C9    C  CR56  0  -0.082  -2.2945   1.4499  -0.1387
 17L  C10   C  CR6   0  -0.315  -0.4023   2.7227  -1.0310
 17L  C11   C  CR6   0   0.395  -1.1599   3.8924  -0.8198
 17L  C12   C  CR16  0  -0.522  -2.4334   3.8371  -0.2604
 17L  C13   C  CR6   0   0.346  -3.0185   2.6106   0.0828
 17L  O14   O  O     0  -0.462  -4.2540   0.0743   1.5970
 17L  C15   C  C     0   0.392  -3.9109  -2.7322   2.3422
 17L  C16   C  CH3   0  -0.763  -4.5461  -2.0202   3.5085
 17L  O17   O  O     0  -0.405  -4.0901  -3.9238   2.1855
 17L  O18   O  OH1   0  -0.556  -1.6330  -3.7951   1.1555
 17L  C19   C  CH3   0  -0.594  -3.5154  -0.3732  -1.3477
 17L  O20   O  OH1   0  -0.637  -4.2431   2.6064   0.6078
 17L  C21   C  C     0   0.518   0.9587   2.7249  -1.6498
 17L  O22   O  O     0  -0.476   1.1665   3.1453  -2.7766
 17L  N23   N  NH1   0  -0.603   1.9014   2.1799  -0.8650
 17L  C24   C  CH2   0  -0.385   3.2486   1.8552  -1.2875
 17L  C25   C  CR6   0   0.090   3.6375   0.5083  -0.7352
 17L  C26   C  CR16  0  -0.408   4.5148   0.4530   0.3090
 17L  C27   C  CR6   0   0.412   4.8631  -0.7749   0.9269
 17L  C28   C  CR16  0  -0.488   4.2963  -1.9410   0.4843
 17L  C29   C  CR66  0   0.150   3.3841  -1.9179  -0.5997
 17L  C30   C  CR66  0   0.069   3.0521  -0.6939  -1.2357
 17L  C31   C  CR16  0  -0.322   2.7928  -3.1156  -1.0653
 17L  C32   C  CR16  0  -0.270   1.9241  -3.1058  -2.1239
 17L  C33   C  CR16  0  -0.255   1.6101  -1.8949  -2.7686
 17L  C34   C  CR16  0  -0.306   2.1610  -0.7193  -2.3320
 17L  O35   O  O2    0  -0.457  -0.5455   5.0325  -1.1505
 17L  C36   C  CH3   0  -0.441  -1.2205   6.2628  -0.9541
 17L  O37   O  O2    0  -0.471   5.7418  -0.6713   1.9366
 17L  C38   C  CH2   0  -0.189   6.1570  -1.8563   2.6032
 17L  C39   C  CH3   0  -0.682   7.1193  -1.4684   3.6996
 17L  H3    H  HCR6  0   0.300   0.0237  -2.2556  -0.1414
 17L  H12   H  HCR6  0   0.293  -2.9953   4.7402  -0.0646
 17L  H16   H  HCH3  0   0.268  -5.4854  -1.5575   3.2028
 17L  H16A  H  HCH3  0   0.254  -4.7668  -2.7481   4.2880
 17L  H16B  H  HCH3  0   0.252  -3.9136  -1.2334   3.9145
 17L  HO18  H  HOH1  0   0.496  -0.8007  -4.0770   0.7540
 17L  H19   H  HCH3  0   0.265  -3.6655  -1.4494  -1.4246
 17L  H19A  H  HCH3  0   0.263  -4.4857   0.1130  -1.2562
 17L  H19B  H  HCH3  0   0.266  -3.0402  -0.0176  -2.2606
 17L  HO20  H  HOH1  0   0.480  -4.4282   1.7152   0.9816
 17L  HN23  H  HNH1  0   0.408   1.6559   1.9450   0.0839
 17L  H24   H  HCH2  0   0.269   3.2872   1.8755  -2.3767
 17L  H24A  H  HCH2  0   0.275   3.9532   2.6122  -0.9345
 17L  H26   H  HCR6  0   0.265   4.9558   1.3654   0.6938
 17L  H28   H  HCR6  0   0.277   4.5255  -2.8967   0.9374
 17L  H31   H  HCR6  0   0.253   3.0429  -4.0480  -0.5738
 17L  H32   H  HCR6  0   0.258   1.4809  -4.0308  -2.4695
 17L  H33   H  HCR6  0   0.256   0.9270  -1.8929  -3.6076
 17L  H34   H  HCR6  0   0.241   1.9057   0.1993  -2.8430
 17L  H36   H  HCH3  0   0.236  -2.1409   6.3161  -1.5397
 17L  H36A  H  HCH3  0   0.236  -1.4563   6.4311   0.0990
 17L  H36B  H  HCH3  0   0.267  -0.5406   7.0397  -1.2928
 17L  H38   H  HCH2  0   0.225   5.2894  -2.3773   3.0214
 17L  H38A  H  HCH2  0   0.226   6.6383  -2.5359   1.8917
 17L  H39   H  HCH3  0   0.238   7.4620  -2.3674   4.2110
 17L  H39A  H  HCH3  0   0.236   7.9944  -0.9556   3.3006
 17L  H39B  H  HCH3  0   0.236   6.6441  -0.8232   4.4385

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
 17L  C1   C2    double    1.396  0.020  1.396
 17L  C1   C6    single    1.439  0.020  1.439
 17L  C1   C15   single    1.483  0.020  1.483
 17L  C2   C3    single    1.441  0.020  1.441
 17L  C2   O18   single    1.314  0.020  1.314
 17L  C3   C4    double    1.335  0.020  1.335
 17L  C4   C5    single    1.486  0.020  1.486
 17L  C4   O7    single    1.337  0.020  1.337
 17L  C5   C6    single    1.512  0.020  1.512
 17L  C5   C9    single    1.501  0.020  1.501
 17L  C5   C19   single    1.559  0.020  1.559
 17L  C6   O14   double    1.229  0.020  1.229
 17L  O7   C8    single    1.376  0.020  1.376
 17L  C8   C9    aromatic  1.382  0.020  1.382
 17L  C8   C10   aromatic  1.374  0.020  1.374
 17L  C9   C13   aromatic  1.386  0.020  1.386
 17L  C10  C11   aromatic  1.410  0.020  1.410
 17L  C10  C21   single    1.495  0.020  1.495
 17L  C11  C12   aromatic  1.392  0.020  1.392
 17L  C11  O35   single    1.337  0.020  1.337
 17L  C12  C13   aromatic  1.402  0.020  1.402
 17L  C13  O20   single    1.332  0.020  1.332
 17L  C15  C16   single    1.507  0.020  1.507
 17L  C15  O17   double    1.215  0.020  1.215
 17L  C21  O22   double    1.220  0.020  1.220
 17L  C21  N23   single    1.342  0.020  1.342
 17L  N23  C24   single    1.449  0.020  1.449
 17L  C24  C25   single    1.507  0.020  1.507
 17L  C25  C26   aromatic  1.365  0.020  1.365
 17L  C25  C30   aromatic  1.428  0.020  1.428
 17L  C26  C27   aromatic  1.418  0.020  1.418
 17L  C27  C28   aromatic  1.370  0.020  1.370
 17L  C27  O37   single    1.343  0.020  1.343
 17L  C28  C29   aromatic  1.417  0.020  1.417
 17L  C29  C30   aromatic  1.419  0.020  1.419
 17L  C29  C31   aromatic  1.415  0.020  1.415
 17L  C30  C34   aromatic  1.413  0.020  1.413
 17L  C31  C32   aromatic  1.369  0.020  1.369
 17L  C32  C33   aromatic  1.407  0.020  1.407
 17L  C33  C34   aromatic  1.370  0.020  1.370
 17L  O35  C36   single    1.417  0.020  1.417
 17L  O37  C38   single    1.422  0.020  1.422
 17L  C38  C39   single    1.510  0.020  1.510
 17L  C3   H3    single    0.930  0.020  1.080
 17L  C12  H12   single    0.930  0.020  1.080
 17L  C16  H16   single    0.970  0.020  1.090
 17L  C16  H16A  single    0.970  0.020  1.090
 17L  C16  H16B  single    0.970  0.020  1.090
 17L  O18  HO18  single    0.850  0.020  0.980
 17L  C19  H19   single    0.970  0.020  1.090
 17L  C19  H19A  single    0.970  0.020  1.090
 17L  C19  H19B  single    0.970  0.020  1.090
 17L  O20  HO20  single    0.850  0.020  0.980
 17L  N23  HN23  single    0.860  0.020  1.020
 17L  C24  H24   single    0.970  0.020  1.090
 17L  C24  H24A  single    0.970  0.020  1.090
 17L  C26  H26   single    0.930  0.020  1.080
 17L  C28  H28   single    0.930  0.020  1.080
 17L  C31  H31   single    0.930  0.020  1.080
 17L  C32  H32   single    0.930  0.020  1.080
 17L  C33  H33   single    0.930  0.020  1.080
 17L  C34  H34   single    0.930  0.020  1.080
 17L  C36  H36   single    0.970  0.020  1.090
 17L  C36  H36A  single    0.970  0.020  1.090
 17L  C36  H36B  single    0.970  0.020  1.090
 17L  C38  H38   single    0.970  0.020  1.090
 17L  C38  H38A  single    0.970  0.020  1.090
 17L  C39  H39   single    0.970  0.020  1.090
 17L  C39  H39A  single    0.970  0.020  1.090
 17L  C39  H39B  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
 17L  C15   C1   C6    120.89  3.000
 17L  C15   C1   C2    120.26  3.000
 17L  C6    C1   C2    118.85  3.000
 17L  O18   C2   C3    117.06  3.000
 17L  O18   C2   C1    118.86  3.000
 17L  C3    C2   C1    123.76  3.000
 17L  H3    C3   C4    122.32  3.000
 17L  H3    C3   C2    120.56  3.000
 17L  C4    C3   C2    116.75  3.000
 17L  O7    C4   C5    111.01  3.000
 17L  O7    C4   C3    125.63  3.000
 17L  C5    C4   C3    123.28  3.000
 17L  C19   C5   C9    109.90  3.000
 17L  C19   C5   C6    105.43  3.000
 17L  C9    C5   C6    119.92  3.000
 17L  C19   C5   C4    108.37  3.000
 17L  C9    C5   C4     99.76  3.000
 17L  C6    C5   C4    113.10  3.000
 17L  O14   C6   C5    117.96  3.000
 17L  O14   C6   C1    125.19  3.000
 17L  C5    C6   C1    116.38  3.000
 17L  C8    O7   C4    107.50  3.000
 17L  C10   C8   C9    125.44  3.000
 17L  C10   C8   O7    123.16  3.000
 17L  C9    C8   O7    111.40  3.000
 17L  C13   C9   C8    118.71  3.000
 17L  C13   C9   C5    133.89  3.000
 17L  C8    C9   C5    106.74  3.000
 17L  C21   C10  C11   123.37  3.000
 17L  C21   C10  C8    121.42  3.000
 17L  C11   C10  C8    115.16  3.000
 17L  O35   C11  C12   123.63  3.000
 17L  O35   C11  C10   115.07  3.000
 17L  C12   C11  C10   121.26  3.000
 17L  H12   C12  C13   118.00  3.000
 17L  H12   C12  C11   120.99  3.000
 17L  C13   C12  C11   121.01  3.000
 17L  O20   C13  C12   118.88  3.000
 17L  O20   C13  C9    122.71  3.000
 17L  C12   C13  C9    118.40  3.000
 17L  O17   C15  C16   120.06  3.000
 17L  O17   C15  C1    120.96  3.000
 17L  C16   C15  C1    118.97  3.000
 17L  H16B  C16  H16A  109.51  3.000
 17L  H16B  C16  H16   107.36  3.000
 17L  H16A  C16  H16   108.04  3.000
 17L  H16B  C16  C15   112.67  3.000
 17L  H16A  C16  C15   108.88  3.000
 17L  H16   C16  C15   110.28  3.000
 17L  HO18  O18  C2    111.54  3.000
 17L  H19B  C19  H19A  108.27  3.000
 17L  H19B  C19  H19   108.88  3.000
 17L  H19A  C19  H19   108.92  3.000
 17L  H19B  C19  C5    110.05  3.000
 17L  H19A  C19  C5    109.38  3.000
 17L  H19   C19  C5    111.29  3.000
 17L  HO20  O20  C13   109.00  3.000
 17L  N23   C21  O22   124.06  3.000
 17L  N23   C21  C10   113.37  3.000
 17L  O22   C21  C10   122.52  3.000
 17L  HN23  N23  C24   116.66  3.000
 17L  HN23  N23  C21   118.30  3.000
 17L  C24   N23  C21   125.00  3.000
 17L  H24A  C24  H24   106.69  3.000
 17L  H24A  C24  C25   109.54  3.000
 17L  H24   C24  C25   111.94  3.000
 17L  H24A  C24  N23   110.50  3.000
 17L  H24   C24  N23   108.67  3.000
 17L  C25   C24  N23   109.48  3.000
 17L  C30   C25  C26   119.84  3.000
 17L  C30   C25  C24   121.22  3.000
 17L  C26   C25  C24   118.85  3.000
 17L  H26   C26  C27   118.31  3.000
 17L  H26   C26  C25   119.93  3.000
 17L  C27   C26  C25   121.75  3.000
 17L  O37   C27  C28   125.41  3.000
 17L  O37   C27  C26   114.94  3.000
 17L  C28   C27  C26   119.65  3.000
 17L  H28   C28  C29   118.10  3.000
 17L  H28   C28  C27   121.92  3.000
 17L  C29   C28  C27   119.98  3.000
 17L  C31   C29  C30   119.02  3.000
 17L  C31   C29  C28   120.47  3.000
 17L  C30   C29  C28   120.50  3.000
 17L  C34   C30  C29   118.68  3.000
 17L  C34   C30  C25   123.07  3.000
 17L  C29   C30  C25   118.25  3.000
 17L  H31   C31  C32   120.22  3.000
 17L  H31   C31  C29   118.88  3.000
 17L  C32   C31  C29   120.90  3.000
 17L  H32   C32  C33   119.85  3.000
 17L  H32   C32  C31   120.03  3.000
 17L  C33   C32  C31   120.12  3.000
 17L  H33   C33  C34   119.97  3.000
 17L  H33   C33  C32   119.85  3.000
 17L  C34   C33  C32   120.18  3.000
 17L  H34   C34  C33   118.90  3.000
 17L  H34   C34  C30   120.01  3.000
 17L  C33   C34  C30   121.09  3.000
 17L  C36   O35  C11   119.16  3.000
 17L  H36B  C36  H36A  108.99  3.000
 17L  H36B  C36  H36   108.98  3.000
 17L  H36A  C36  H36   109.12  3.000
 17L  H36B  C36  O35   106.23  3.000
 17L  H36A  C36  O35   111.73  3.000
 17L  H36   C36  O35   111.69  3.000
 17L  C38   O37  C27   118.65  3.000
 17L  H38A  C38  H38   107.53  3.000
 17L  H38A  C38  C39   110.55  3.000
 17L  H38   C38  C39   110.48  3.000
 17L  H38A  C38  O37   109.93  3.000
 17L  H38   C38  O37   110.14  3.000
 17L  C39   C38  O37   108.21  3.000
 17L  H39B  C39  H39A  108.64  3.000
 17L  H39B  C39  H39   107.90  3.000
 17L  H39A  C39  H39   107.91  3.000
 17L  H39B  C39  C38   111.50  3.000
 17L  H39A  C39  C38   111.52  3.000
 17L  H39   C39  C38   109.23  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
 17L  CONST_01  C12   C13  C9   C8      0.00   0.0  0
 17L  CONST_02  C12   C11  C10  C8      0.00   0.0  0
 17L  CONST_03  C11   C10  C8   C9      0.00   0.0  0
 17L  CONST_04  C11   C12  C13  C9      0.00   0.0  0
 17L  CONST_05  C13   C9   C8   C10     0.00   0.0  0
 17L  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 17L  CONST_07  C28   C27  C26  C25     0.00   0.0  0
 17L  CONST_08  C28   C29  C30  C25     0.00   0.0  0
 17L  CONST_09  C31   C29  C30  C25   180.00   0.0  0
 17L  CONST_10  C33   C34  C30  C25   180.00   0.0  0
 17L  CONST_11  C29   C30  C25  C26     0.00   0.0  0
 17L  CONST_12  C34   C30  C25  C26   180.00   0.0  0
 17L  CONST_13  C29   C28  C27  C26     0.00   0.0  0
 17L  CONST_14  C30   C25  C26  C27     0.00   0.0  0
 17L  CONST_15  C30   C29  C28  C27     0.00   0.0  0
 17L  CONST_16  C31   C29  C28  C27   180.00   0.0  0
 17L  CONST_17  C34   C30  C29  C28   180.00   0.0  0
 17L  CONST_18  C32   C31  C29  C28   180.00   0.0  0
 17L  CONST_19  C33   C34  C30  C29     0.00   0.0  0
 17L  CONST_20  C33   C32  C31  C29     0.00   0.0  0
 17L  CONST_21  C32   C31  C29  C30     0.00   0.0  0
 17L  CONST_22  C32   C33  C34  C30     0.00   0.0  0
 17L  CONST_23  C34   C30  C29  C31     0.00   0.0  0
 17L  CONST_24  C34   C33  C32  C31     0.00   0.0  0
 17L  CONST_25  O20   C13  C9   C5      0.00   0.0  0
 17L  CONST_26  C21   C10  C8   O7      0.00   0.0  0
 17L  CONST_27  O20   C13  C9   C8    180.00   0.0  0
 17L  CONST_28  O35   C11  C10  C8    180.00   0.0  0
 17L  CONST_29  C21   C10  C8   C9    180.00   0.0  0
 17L  CONST_30  O20   C13  C12  C11   180.00   0.0  0
 17L  CONST_31  C21   C10  C11  C12   180.00   0.0  0
 17L  CONST_32  O35   C11  C12  C13   180.00   0.0  0
 17L  CONST_33  C27   C26  C25  C24   180.00   0.0  0
 17L  CONST_34  C29   C30  C25  C24   180.00   0.0  0
 17L  CONST_35  C34   C30  C25  C24     0.00   0.0  0
 17L  CONST_36  O37   C27  C26  C25   180.00   0.0  0
 17L  CONST_37  O37   C27  C28  C29   180.00   0.0  0
 17L  CONST_38  H12   C12  C13  C9    180.00   0.0  0
 17L  CONST_39  H34   C34  C30  C25     0.00   0.0  0
 17L  CONST_40  H28   C28  C27  C26   180.00   0.0  0
 17L  CONST_41  H26   C26  C27  C28   180.00   0.0  0
 17L  CONST_42  H31   C31  C29  C28     0.00   0.0  0
 17L  CONST_43  H32   C32  C31  C29   180.00   0.0  0
 17L  CONST_44  H33   C33  C34  C30   180.00   0.0  0
 17L  CONST_45  C24   N23  C21  C10   180.00   0.0  0
 17L  CONST_46  HN23  N23  C21  C10     0.00   0.0  0
 17L  CONST_47  C24   N23  C21  O22     0.00   0.0  0
 17L  Var_01    C4    C3   C2   C1     -9.68  30.0  1
 17L  Var_02    C5    C6   C1   C2     14.84  30.0  1
 17L  Var_03    C5    C4   C3   C2     -9.45  30.0  1
 17L  Var_04    C6    C1   C2   C3      6.29  30.0  1
 17L  Var_05    C9    C8   O7   C4     -4.64  30.0  1
 17L  Var_06    C16   C15  C1   C2    143.85  30.0  2
 17L  Var_07    O22   C21  C10  C8    117.30  30.0  2
 17L  Var_08    C26   C25  C24  N23  -105.65  30.0  2
 17L  Var_09    C25   C24  N23  C21  -137.27  30.0  3
 17L  Var_10    C39   C38  O37  C27  -179.15  30.0  3
 17L  Var_11    H16   C16  C15  C1     85.41  30.0  3
 17L  Var_12    H36   C36  O35  C11   -61.02  30.0  3
 17L  Var_13    H39   C39  C38  O37  -179.02  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 17L  chir_01  C5  C6  C9  C4  negativ

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
 17L  plan-1  C24   0.020
 17L  plan-1  C25   0.020
 17L  plan-1  C26   0.020
 17L  plan-1  C27   0.020
 17L  plan-1  C28   0.020
 17L  plan-1  C29   0.020
 17L  plan-1  C30   0.020
 17L  plan-1  C31   0.020
 17L  plan-1  C32   0.020
 17L  plan-1  C33   0.020
 17L  plan-1  C34   0.020
 17L  plan-1  O37   0.020
 17L  plan-1  H26   0.020
 17L  plan-1  H28   0.020
 17L  plan-1  H31   0.020
 17L  plan-1  H32   0.020
 17L  plan-1  H33   0.020
 17L  plan-1  H34   0.020
 17L  plan-2  C5    0.020
 17L  plan-2  O7    0.020
 17L  plan-2  C8    0.020
 17L  plan-2  C9    0.020
 17L  plan-2  C10   0.020
 17L  plan-2  C11   0.020
 17L  plan-2  C12   0.020
 17L  plan-2  C13   0.020
 17L  plan-2  O20   0.020
 17L  plan-2  C21   0.020
 17L  plan-2  O35   0.020
 17L  plan-2  H12   0.020
 17L  plan-3  C10   0.020
 17L  plan-3  C21   0.020
 17L  plan-3  O22   0.020
 17L  plan-3  N23   0.020
 17L  plan-3  C24   0.020
 17L  plan-3  HN23  0.020
 17L  plan-4  C1    0.020
 17L  plan-4  C5    0.020
 17L  plan-4  C6    0.020
 17L  plan-4  O14   0.020
 17L  plan-5  C1    0.020
 17L  plan-5  C15   0.020
 17L  plan-5  C16   0.020
 17L  plan-5  O17   0.020

