# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 17:44:42 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-benzyl-6-{(3-endo)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]oct-8-yl}pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)c1C
#
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
 592  592  N-benzyl-6-{(3-endo)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]oct-8-yl}pyridine-3-carboxamide  ligand  68  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_592
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
 592  C20   C  CH3   0  -0.724   6.3864   2.3580  -1.4446
 592  C13   C  CR6   0  -0.026   6.6796   1.1635  -0.5819
 592  C14   C  CR6   0   0.371   7.9221   1.0931   0.0742
 592  O2    O  O2    0  -0.465   8.7540   2.1259  -0.1561
 592  C19   C  CH3   0  -0.436  10.0135   2.1458   0.4844
 592  C15   C  CR16  0  -0.383   8.2377   0.0200   0.9011
 592  C16   C  CR16  0  -0.245   7.3116  -0.9963   1.0945
 592  C1    C  CR16  0  -0.302   6.0788  -0.9424   0.4739
 592  C12   C  CR6   0  -0.062   5.7718   0.1299  -0.3661
 592  C10   C  C     0   0.480   4.4461   0.1046  -1.0680
 592  O1    O  O     0  -0.488   4.3542   0.0597  -2.2872
 592  N1    N  NH1   0  -0.627   3.3882   0.0966  -0.2435
 592  C4    C  CH1   0  -0.081   2.0072   0.0883  -0.7105
 592  C5    C  CH2   0  -0.434   1.5752  -1.2883  -1.2473
 592  C3    C  CH2   0  -0.474   1.0762   0.5875   0.4046
 592  C2    C  CH1   0  -0.118   0.5874  -0.5207   1.3429
 592  C8    C  CH2   0  -0.468   1.7028  -1.3324   2.0109
 592  C7    C  CH2   0  -0.459   2.0379  -2.4417   0.9933
 592  C6    C  CH1   0  -0.144   1.0443  -2.2178  -0.1553
 592  N4    N  NT    0  -0.467  -0.0541  -1.5471   0.5290
 592  C21   C  CR6   0   0.523  -1.3197  -1.4521   0.0646
 592  C26   C  CR16  0  -0.384  -1.8111  -2.3065  -0.9497
 592  C25   C  CR16  0  -0.150  -3.1269  -2.2013  -1.3190
 592  N2    N  N     0  -0.469  -2.1110  -0.5394   0.6398
 592  C23   C  CR16  0  -0.079  -3.3723  -0.4476   0.2543
 592  C24   C  CR6   0  -0.175  -3.9548  -1.2406  -0.7251
 592  C27   C  C     0   0.532  -5.3836  -1.1623  -1.1136
 592  O3    O  O     0  -0.494  -5.9648  -2.1322  -1.5851
 592  N3    N  NH1   0  -0.650  -5.9858   0.0267  -0.9094
 592  C11   C  CH2   0  -0.336  -7.3817   0.2833  -1.1763
 592  C17   C  CR6   0   0.093  -8.0198   1.0759  -0.0639
 592  C18   C  CR16  0  -0.312  -8.7722   2.2105  -0.3440
 592  C22   C  CR16  0  -0.240  -9.3849   2.9259   0.6788
 592  C28   C  CR16  0  -0.268  -9.2453   2.5139   1.9958
 592  C9    C  CR16  0  -0.240  -8.4911   1.3820   2.2852
 592  C29   C  CR16  0  -0.288  -7.8833   0.6694   1.2628
 592  H201  H  HCH3  0   0.248   7.0558   2.3968  -2.3055
 592  H202  H  HCH3  0   0.247   5.3694   2.3574  -1.8250
 592  H203  H  HCH3  0   0.245   6.5304   3.2855  -0.8895
 592  H15   H  HCR6  0   0.282   9.1946  -0.0368   1.4023
 592  H191  H  HCH3  0   0.229   9.9182   2.1571   1.5732
 592  H192  H  HCH3  0   0.229  10.6349   1.2950   0.1927
 592  H193  H  HCH3  0   0.260  10.5049   3.0624   0.1674
 592  H16   H  HCR6  0   0.262   7.5622  -1.8302   1.7368
 592  H1    H  HCR6  0   0.267   5.3614  -1.7393   0.6241
 592  HA    H  HNH1  0   0.407   3.5637   0.2533   0.7352
 592  H4    H  HCH1  0   0.265   1.9480   0.7997  -1.5376
 592  H51C  H  HCH2  0   0.244   0.7854  -1.1370  -1.9899
 592  H52C  H  HCH2  0   0.257   2.4019  -1.7634  -1.7767
 592  H31C  H  HCH2  0   0.257   1.5638   1.3854   0.9714
 592  H32C  H  HCH2  0   0.259   0.1957   1.0386  -0.0586
 592  H6    H  HCH1  0   0.271   0.7259  -3.1637  -0.5929
 592  H2    H  HCH1  0   0.267  -0.1088  -0.1034   2.0665
 592  H81C  H  HCH2  0   0.237   2.5570  -0.7194   2.2998
 592  H82C  H  HCH2  0   0.260   1.3221  -1.7718   2.9330
 592  H71C  H  HCH2  0   0.252   3.0675  -2.4154   0.6407
 592  H72C  H  HCH2  0   0.256   1.8770  -3.4242   1.4363
 592  H26   H  HCR6  0   0.273  -1.1734  -3.0359  -1.4271
 592  H25   H  HCR6  0   0.266  -3.5219  -2.8569  -2.0843
 592  H23   H  HCR6  0   0.254  -3.9597   0.2960   0.7854
 592  H3    H  HNH1  0   0.403  -5.4142   0.8300  -0.7038
 592  H111  H  HCH2  0   0.258  -7.5030   0.8119  -2.1263
 592  H112  H  HCH2  0   0.268  -7.8832  -0.6782  -1.2866
 592  H18   H  HCR6  0   0.253  -8.8826   2.5418  -1.3700
 592  H29   H  HCR6  0   0.251  -7.2973  -0.2113   1.4982
 592  H22   H  HCR6  0   0.256  -9.9665   3.8081   0.4443
 592  H28   H  HCR6  0   0.256  -9.7174   3.0718   2.7940
 592  H9    H  HCR6  0   0.256  -8.3780   1.0539   3.3096

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
 592  C20  C13   single    1.502  0.020  1.502
 592  C13  C14   aromatic  1.407  0.020  1.407
 592  C13  C12   aromatic  1.393  0.020  1.393
 592  C14  O2    single    1.346  0.020  1.346
 592  C14  C15   aromatic  1.391  0.020  1.391
 592  O2   C19   single    1.413  0.020  1.413
 592  C15  C16   aromatic  1.389  0.020  1.389
 592  C16  C1    aromatic  1.381  0.020  1.381
 592  C1   C12   aromatic  1.396  0.020  1.396
 592  C12  C10   single    1.500  0.020  1.500
 592  C10  O1    double    1.223  0.020  1.223
 592  C10  N1    single    1.341  0.020  1.341
 592  N1   C4    single    1.458  0.020  1.458
 592  C4   C5    single    1.539  0.020  1.539
 592  C4   C3    single    1.536  0.020  1.536
 592  C5   C6    single    1.529  0.020  1.529
 592  C3   C2    single    1.532  0.020  1.532
 592  C2   C8    single    1.533  0.020  1.533
 592  C2   N4    single    1.458  0.020  1.458
 592  C8   C7    single    1.542  0.020  1.542
 592  C7   C6    single    1.535  0.020  1.535
 592  C6   N4    single    1.458  0.020  1.458
 592  N4   C21   single    1.352  0.020  1.352
 592  C21  C26   aromatic  1.414  0.020  1.414
 592  C21  N2    aromatic  1.338  0.020  1.338
 592  C26  C25   aromatic  1.371  0.020  1.371
 592  C25  C24   aromatic  1.400  0.020  1.400
 592  N2   C23   aromatic  1.322  0.020  1.322
 592  C23  C24   aromatic  1.388  0.020  1.388
 592  C24  C27   single    1.483  0.020  1.483
 592  C27  O3    double    1.225  0.020  1.225
 592  C27  N3    single    1.348  0.020  1.348
 592  N3   C11   single    1.444  0.020  1.444
 592  C11  C17   single    1.508  0.020  1.508
 592  C17  C18   aromatic  1.390  0.020  1.390
 592  C17  C29   aromatic  1.394  0.020  1.394
 592  C18  C22   aromatic  1.390  0.020  1.390
 592  C22  C28   aromatic  1.387  0.020  1.387
 592  C28  C9    aromatic  1.391  0.020  1.391
 592  C9   C29   aromatic  1.387  0.020  1.387
 592  C20  H201  single    0.970  0.020  1.090
 592  C20  H202  single    0.970  0.020  1.090
 592  C20  H203  single    0.970  0.020  1.090
 592  C15  H15   single    0.930  0.020  1.080
 592  C19  H191  single    0.970  0.020  1.090
 592  C19  H192  single    0.970  0.020  1.090
 592  C19  H193  single    0.970  0.020  1.090
 592  C16  H16   single    0.930  0.020  1.080
 592  C1   H1    single    0.930  0.020  1.080
 592  N1   HA    single    0.860  0.020  1.020
 592  C4   H4    single    0.970  0.020  1.090
 592  C5   H51C  single    0.970  0.020  1.090
 592  C5   H52C  single    0.970  0.020  1.090
 592  C3   H31C  single    0.970  0.020  1.090
 592  C3   H32C  single    0.970  0.020  1.090
 592  C6   H6    single    0.970  0.020  1.090
 592  C2   H2    single    0.970  0.020  1.090
 592  C8   H81C  single    0.970  0.020  1.090
 592  C8   H82C  single    0.970  0.020  1.090
 592  C7   H71C  single    0.970  0.020  1.090
 592  C7   H72C  single    0.970  0.020  1.090
 592  C26  H26   single    0.930  0.020  1.080
 592  C25  H25   single    0.930  0.020  1.080
 592  C23  H23   single    0.930  0.020  1.080
 592  N3   H3    single    0.860  0.020  1.020
 592  C11  H111  single    0.970  0.020  1.090
 592  C11  H112  single    0.970  0.020  1.090
 592  C18  H18   single    0.930  0.020  1.080
 592  C29  H29   single    0.930  0.020  1.080
 592  C22  H22   single    0.930  0.020  1.080
 592  C28  H28   single    0.930  0.020  1.080
 592  C9   H9    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
 592  H203  C20  H202  107.61  3.000
 592  H203  C20  H201  106.88  3.000
 592  H202  C20  H201  107.35  3.000
 592  H203  C20  C13   110.99  3.000
 592  H202  C20  C13   112.55  3.000
 592  H201  C20  C13   111.20  3.000
 592  C12   C13  C14   117.80  3.000
 592  C12   C13  C20   123.49  3.000
 592  C14   C13  C20   118.68  3.000
 592  C15   C14  O2    123.60  3.000
 592  C15   C14  C13   121.08  3.000
 592  O2    C14  C13   115.32  3.000
 592  C19   O2   C14   118.96  3.000
 592  H193  C19  H192  108.75  3.000
 592  H193  C19  H191  108.73  3.000
 592  H192  C19  H191  108.87  3.000
 592  H193  C19  O2    106.42  3.000
 592  H192  C19  O2    112.00  3.000
 592  H191  C19  O2    111.96  3.000
 592  H15   C15  C16   119.14  3.000
 592  H15   C15  C14   121.11  3.000
 592  C16   C15  C14   119.74  3.000
 592  H16   C16  C1    120.24  3.000
 592  H16   C16  C15   119.49  3.000
 592  C1    C16  C15   120.27  3.000
 592  H1    C1   C12   120.19  3.000
 592  H1    C1   C16   120.02  3.000
 592  C12   C1   C16   119.77  3.000
 592  C10   C12  C1    117.57  3.000
 592  C10   C12  C13   121.07  3.000
 592  C1    C12  C13   121.32  3.000
 592  N1    C10  O1    123.58  3.000
 592  N1    C10  C12   114.17  3.000
 592  O1    C10  C12   122.23  3.000
 592  HA    N1   C4    118.52  3.000
 592  HA    N1   C10   117.34  3.000
 592  C4    N1   C10   123.38  3.000
 592  H4    C4   C3    107.76  3.000
 592  H4    C4   C5    107.64  3.000
 592  C3    C4   C5    111.94  3.000
 592  H4    C4   N1    106.87  3.000
 592  C3    C4   N1    109.86  3.000
 592  C5    C4   N1    112.50  3.000
 592  H52C  C5   H51C  106.13  3.000
 592  H52C  C5   C6    110.18  3.000
 592  H51C  C5   C6    108.54  3.000
 592  H52C  C5   C4    110.25  3.000
 592  H51C  C5   C4    108.39  3.000
 592  C6    C5   C4    113.07  3.000
 592  H32C  C3   H31C  106.14  3.000
 592  H32C  C3   C2    107.53  3.000
 592  H31C  C3   C2    110.65  3.000
 592  H32C  C3   C4    108.36  3.000
 592  H31C  C3   C4    110.07  3.000
 592  C2    C3   C4    113.76  3.000
 592  H2    C2   N4    111.09  3.000
 592  H2    C2   C8    112.28  3.000
 592  N4    C2   C8    100.99  3.000
 592  H2    C2   C3    109.52  3.000
 592  N4    C2   C3    107.91  3.000
 592  C8    C2   C3    114.70  3.000
 592  H82C  C8   H81C  106.03  3.000
 592  H82C  C8   C7    110.13  3.000
 592  H81C  C8   C7    114.14  3.000
 592  H82C  C8   C2    109.14  3.000
 592  H81C  C8   C2    112.82  3.000
 592  C7    C8   C2    104.56  3.000
 592  H72C  C7   H71C  107.04  3.000
 592  H72C  C7   C6    109.88  3.000
 592  H71C  C7   C6    111.49  3.000
 592  H72C  C7   C8    110.37  3.000
 592  H71C  C7   C8    113.70  3.000
 592  C6    C7   C8    104.37  3.000
 592  H6    C6   N4    111.58  3.000
 592  H6    C6   C7    111.28  3.000
 592  N4    C6   C7    101.75  3.000
 592  H6    C6   C5    110.01  3.000
 592  N4    C6   C5    108.50  3.000
 592  C7    C6   C5    113.47  3.000
 592  C21   N4   C6    125.22  3.000
 592  C21   N4   C2    123.65  3.000
 592  C6    N4   C2    104.73  3.000
 592  N2    C21  C26   121.00  3.000
 592  N2    C21  N4    117.01  3.000
 592  C26   C21  N4    121.96  3.000
 592  H26   C26  C25   119.96  3.000
 592  H26   C26  C21   121.32  3.000
 592  C25   C26  C21   118.71  3.000
 592  H25   C25  C24   119.98  3.000
 592  H25   C25  C26   119.62  3.000
 592  C24   C25  C26   120.39  3.000
 592  C23   N2   C21   119.09  3.000
 592  H23   C23  C24   120.60  3.000
 592  H23   C23  N2    114.89  3.000
 592  C24   C23  N2    124.49  3.000
 592  C27   C24  C23   123.98  3.000
 592  C27   C24  C25   119.66  3.000
 592  C23   C24  C25   116.30  3.000
 592  N3    C27  O3    122.99  3.000
 592  N3    C27  C24   115.93  3.000
 592  O3    C27  C24   121.08  3.000
 592  H3    N3   C11   116.39  3.000
 592  H3    N3   C27   118.74  3.000
 592  C11   N3   C27   124.08  3.000
 592  H112  C11  H111  106.70  3.000
 592  H112  C11  C17   110.10  3.000
 592  H111  C11  C17   109.87  3.000
 592  H112  C11  N3    107.86  3.000
 592  H111  C11  N3    110.70  3.000
 592  C17   C11  N3    111.48  3.000
 592  C29   C17  C18   118.87  3.000
 592  C29   C17  C11   120.49  3.000
 592  C18   C17  C11   120.63  3.000
 592  H18   C18  C22   119.61  3.000
 592  H18   C18  C17   119.70  3.000
 592  C22   C18  C17   120.69  3.000
 592  H22   C22  C28   120.13  3.000
 592  H22   C22  C18   119.79  3.000
 592  C28   C22  C18   120.08  3.000
 592  H28   C28  C9    120.18  3.000
 592  H28   C28  C22   120.22  3.000
 592  C9    C28  C22   119.61  3.000
 592  H9    C9   C29   119.78  3.000
 592  H9    C9   C28   120.05  3.000
 592  C29   C9   C28   120.17  3.000
 592  H29   C29  C9    119.64  3.000
 592  H29   C29  C17   119.77  3.000
 592  C9    C29  C17   120.59  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
 592  CONST_01  C16   C15  C14  C13    0.00   0.0  0
 592  CONST_02  C16   C1   C12  C13    0.00   0.0  0
 592  CONST_03  C1    C12  C13  C14    0.00   0.0  0
 592  CONST_04  C1    C16  C15  C14    0.00   0.0  0
 592  CONST_05  C12   C13  C14  C15    0.00   0.0  0
 592  CONST_06  C12   C1   C16  C15    0.00   0.0  0
 592  CONST_07  C24   C25  C26  C21    0.00   0.0  0
 592  CONST_08  C24   C23  N2   C21    0.00   0.0  0
 592  CONST_09  C23   N2   C21  C26    0.00   0.0  0
 592  CONST_10  C23   C24  C25  C26    0.00   0.0  0
 592  CONST_11  N2    C21  C26  C25    0.00   0.0  0
 592  CONST_12  N2    C23  C24  C25    0.00   0.0  0
 592  CONST_13  C28   C22  C18  C17    0.00   0.0  0
 592  CONST_14  C28   C9   C29  C17    0.00   0.0  0
 592  CONST_15  C9    C29  C17  C18    0.00   0.0  0
 592  CONST_16  C9    C28  C22  C18    0.00   0.0  0
 592  CONST_17  C29   C17  C18  C22    0.00   0.0  0
 592  CONST_18  C29   C9   C28  C22    0.00   0.0  0
 592  CONST_19  C25   C26  C21  N4   180.00   0.0  0
 592  CONST_20  C23   N2   C21  N4   180.00   0.0  0
 592  CONST_21  C15   C14  C13  C20  180.00   0.0  0
 592  CONST_22  C1    C12  C13  C20  180.00   0.0  0
 592  CONST_23  C10   C12  C13  C14  180.00   0.0  0
 592  CONST_24  C12   C13  C14  O2   180.00   0.0  0
 592  CONST_25  C16   C15  C14  O2   180.00   0.0  0
 592  CONST_26  C10   C12  C1   C16  180.00   0.0  0
 592  CONST_27  C27   C24  C25  C26  180.00   0.0  0
 592  CONST_28  C27   C24  C23  N2   180.00   0.0  0
 592  CONST_29  C22   C18  C17  C11  180.00   0.0  0
 592  CONST_30  C9    C29  C17  C11  180.00   0.0  0
 592  CONST_31  H15   C15  C14  C13  180.00   0.0  0
 592  CONST_32  H1    C1   C12  C13  180.00   0.0  0
 592  CONST_33  H16   C16  C15  C14  180.00   0.0  0
 592  CONST_34  H26   C26  C21  N4     0.00   0.0  0
 592  CONST_35  H25   C25  C26  C21  180.00   0.0  0
 592  CONST_36  H23   C23  N2   C21  180.00   0.0  0
 592  CONST_37  H22   C22  C18  C17  180.00   0.0  0
 592  CONST_38  H9    C9   C29  C17  180.00   0.0  0
 592  CONST_39  H29   C29  C17  C18  180.00   0.0  0
 592  CONST_40  H28   C28  C22  C18  180.00   0.0  0
 592  CONST_41  H18   C18  C22  C28  180.00   0.0  0
 592  CONST_42  C4    N1   C10  C12  180.00   0.0  0
 592  CONST_43  C4    N1   C10  O1     0.00   0.0  0
 592  CONST_44  C11   N3   C27  C24  180.00   0.0  0
 592  CONST_45  HA    N1   C10  C12    0.00   0.0  0
 592  CONST_46  H3    N3   C27  C24    0.00   0.0  0
 592  CONST_47  C11   N3   C27  O3     0.00   0.0  0
 592  Var_01    C6    C7   C8   C2    -2.43  30.0  3
 592  Var_02    C26   C21  N4   C2   165.84  30.0  2
 592  Var_03    O1    C10  C12  C13   60.81  30.0  2
 592  Var_04    C15   C14  O2   C19   -0.93  30.0  2
 592  Var_05    O3    C27  C24  C25   23.74  30.0  2
 592  Var_06    C18   C17  C11  N3   130.40  30.0  2
 592  Var_07    H201  C20  C13  C14   65.00  30.0  2
 592  Var_08    C17   C11  N3   C27  136.51  30.0  3
 592  Var_09    H191  C19  O2   C14  -60.67  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
 592  chir_01  C4  N1  C5  C3  negativ
 592  chir_02  C2  N4  C8  C3  negativ
 592  chir_03  C6  N4  C7  C5  positiv

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
 592  plan-1  C20  0.020
 592  plan-1  C13  0.020
 592  plan-1  C14  0.020
 592  plan-1  O2   0.020
 592  plan-1  C15  0.020
 592  plan-1  C16  0.020
 592  plan-1  C1   0.020
 592  plan-1  C12  0.020
 592  plan-1  C10  0.020
 592  plan-1  H15  0.020
 592  plan-1  H16  0.020
 592  plan-1  H1   0.020
 592  plan-2  N4   0.020
 592  plan-2  C21  0.020
 592  plan-2  C26  0.020
 592  plan-2  C25  0.020
 592  plan-2  N2   0.020
 592  plan-2  C23  0.020
 592  plan-2  C24  0.020
 592  plan-2  C27  0.020
 592  plan-2  H26  0.020
 592  plan-2  H25  0.020
 592  plan-2  H23  0.020
 592  plan-3  C11  0.020
 592  plan-3  C17  0.020
 592  plan-3  C18  0.020
 592  plan-3  C22  0.020
 592  plan-3  C28  0.020
 592  plan-3  C9   0.020
 592  plan-3  C29  0.020
 592  plan-3  H18  0.020
 592  plan-3  H29  0.020
 592  plan-3  H22  0.020
 592  plan-3  H28  0.020
 592  plan-3  H9   0.020
 592  plan-4  C12  0.020
 592  plan-4  C10  0.020
 592  plan-4  O1   0.020
 592  plan-4  N1   0.020
 592  plan-4  C4   0.020
 592  plan-4  HA   0.020
 592  plan-5  C24  0.020
 592  plan-5  C27  0.020
 592  plan-5  O3   0.020
 592  plan-5  N3   0.020
 592  plan-5  C11  0.020
 592  plan-5  H3   0.020

