# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:02:23 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4
#
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
 DJY  DJY  '3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid'  ligand  64  38  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DJY
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
 DJY  C01   C  CH3    0  -0.441  -5.1845   4.2707  -0.1971
 DJY  C04   C  C1     0  -0.445  -3.1273   2.4166   0.2119
 DJY  C06   C  C      0  -0.077  -2.4554   0.1322   0.5133
 DJY  C07   C  C1     0  -0.328  -3.7753  -0.2554   0.3317
 DJY  C09   C  C1     0  -0.213  -6.1916   0.2352  -0.0603
 DJY  C10   C  C2     0  -0.532  -6.7233  -0.8766   0.4456
 DJY  C11   C  C      0   0.448  -1.4287  -0.8927   0.8558
 DJY  C14   C  CR6    0   0.382  -0.5375  -3.0425   0.0586
 DJY  C15   C  CR16   0  -0.309  -0.1497  -3.6226  -1.1500
 DJY  C17   C  CR6    0   0.035   1.1709  -5.2704   0.0194
 DJY  C18   C  CR16   0  -0.290   0.7750  -4.6889   1.2209
 DJY  C19   C  CR16   0  -0.288  -0.0729  -3.5922   1.2510
 DJY  C20   C  C      0   0.331   2.0708  -6.4527  -0.0280
 DJY  N21   N  NH2    0  -0.823   2.8553  -6.6335   1.0763
 DJY  C23   C  CR6    0  -0.015  -0.7359   1.9730   0.5931
 DJY  C24   C  CR16   0  -0.175  -0.4572   2.9322   1.5577
 DJY  C26   C  CR6    0   0.103   1.8097   2.9084   0.8716
 DJY  C28   C  CR6    0   0.073   0.3285   1.5092  -0.1976
 DJY  C29   C  C      0   0.361   0.1458   0.5061  -1.3377
 DJY  C32   C  C      0   0.532   3.2237   3.4081   0.9652
 DJY  N34   N  NH1    0  -0.646   4.0608   2.8491   0.0898
 DJY  C35   C  CH2    0  -0.256   5.4636   3.1846  -0.0179
 DJY  C38   C  CH2    0  -0.492   7.4187   2.4424  -1.5426
 DJY  O02   O  O2     0  -0.461  -5.4619   2.8838  -0.1440
 DJY  C03   C  C      0   0.384  -4.4535   2.0225   0.0556
 DJY  C05   C  C      0   0.145  -2.1219   1.4855   0.4409
 DJY  C08   C  C      0  -0.009  -4.7979   0.6612   0.1120
 DJY  O12   O  O      0  -0.442  -0.6983  -0.7772   1.8217
 DJY  N13   N  NH1    0  -0.725  -1.4172  -1.9599   0.0126
 DJY  C16   C  CR16   0  -0.274   0.6800  -4.7260  -1.1664
 DJY  N22   N  N      0  -0.654   2.0180  -7.2237  -1.0463
 DJY  C25   C  CR16   0  -0.300   0.8304   3.4230   1.7026
 DJY  N27   N  N      0  -0.461   1.5577   1.9730  -0.0361
 DJY  O30   O  O      0  -0.583  -0.8505   0.6976  -2.0568
 DJY  O31   O  OC    -1  -0.571   1.0163  -0.3701  -1.4339
 DJY  O33   O  O      0  -0.494   3.5454   4.2638   1.7816
 DJY  C36   C  CH1    0  -0.288   5.9799   2.8146  -1.3794
 DJY  C37   C  CH2    0  -0.485   6.3573   1.3904  -1.6615
 DJY  H013  H  HCH3   0   0.234  -4.5222   4.5226  -1.0288
 DJY  H012  H  HCH3   0   0.264  -6.1392   4.7682  -0.3464
 DJY  H011  H  HCH3   0   0.233  -4.7388   4.6302   0.7333
 DJY  H041  H  H      0   0.284  -2.8527   3.4606   0.1378
 DJY  H071  H  H      0   0.262  -4.0267  -1.3089   0.3697
 DJY  H091  H  H      0   0.254  -6.8279   0.8850  -0.6495
 DJY  H101  H  H      0   0.249  -7.7557  -1.1321   0.2503
 DJY  H102  H  H      0   0.244  -6.1672  -1.5619   1.0737
 DJY  H151  H  HCR6   0   0.264  -0.4964  -3.1976  -2.0834
 DJY  H181  H  HCR6   0   0.259   1.1001  -5.1048   2.1659
 DJY  H191  H  HCR6   0   0.271  -0.3767  -3.1924   2.2056
 DJY  H212  H  HNH2   0   0.394   3.1340  -5.8218   1.6028
 DJY  H241  H  HCR6   0   0.268  -1.2478   3.2947   2.2030
 DJY  H341  H  HNH1   0   0.402   3.6796   2.1268  -0.5056
 DJY  H352  H  HCH2   0   0.248   5.5867   4.2545   0.1589
 DJY  H351  H  HCH2   0   0.233   6.0431   2.6665   0.7548
 DJY  H382  H  HCH2   0   0.255   7.9286   2.7625  -2.4418
 DJY  H381  H  HCH2   0   0.248   8.0432   2.4341  -0.6576
 DJY  H131  H  HNH1   0   0.413  -1.8855  -1.8200  -0.8709
 DJY  H161  H  HCR6   0   0.256   0.9685  -5.1632  -2.1127
 DJY  H1    H  H      0   0.322   2.7022  -7.9723  -0.9780
 DJY  H251  H  HCR6   0   0.270   1.0597   4.1757   2.4431
 DJY  H361  H  HCH1   0   0.265   5.5272   3.3635  -2.1990
 DJY  H372  H  HCH2   0   0.254   6.1409   0.9881  -2.6428
 DJY  H371  H  HCH2   0   0.248   6.2656   0.6722  -0.8554
 DJY  H211  H  HNH2   0   0.390   3.5703  -7.3414   1.0231

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
 DJY  C38  C37   single    1.499  0.020  1.499
 DJY  C38  C36   single    1.495  0.020  1.495
 DJY  C37  C36   single    1.500  0.020  1.500
 DJY  C36  C35   single    1.502  0.020  1.502
 DJY  C35  N34   single    1.446  0.020  1.446
 DJY  N34  C32   single    1.334  0.020  1.334
 DJY  O30  C29   deloc     1.244  0.020  1.244
 DJY  C32  O33   double    1.226  0.020  1.226
 DJY  C32  C26   single    1.503  0.020  1.503
 DJY  C01  O02   single    1.415  0.020  1.415
 DJY  N27  C26   aromatic  1.328  0.020  1.328
 DJY  N27  C28   aromatic  1.324  0.020  1.324
 DJY  C26  C25   aromatic  1.384  0.020  1.384
 DJY  C29  C28   single    1.529  0.020  1.529
 DJY  C29  O31   deloc     1.239  0.020  1.239
 DJY  C28  C23   aromatic  1.405  0.020  1.405
 DJY  O02  C03   single    1.341  0.020  1.341
 DJY  C25  C24   aromatic  1.385  0.020  1.385
 DJY  C04  C03   aromatic  1.392  0.020  1.392
 DJY  C04  C05   aromatic  1.389  0.020  1.389
 DJY  C23  C24   aromatic  1.389  0.020  1.389
 DJY  C23  C05   single    1.477  0.020  1.477
 DJY  C03  C08   aromatic  1.405  0.020  1.405
 DJY  C05  C06   aromatic  1.396  0.020  1.396
 DJY  C08  C09   single    1.467  0.020  1.467
 DJY  C08  C07   aromatic  1.391  0.020  1.391
 DJY  C06  C07   aromatic  1.388  0.020  1.388
 DJY  C06  C11   single    1.491  0.020  1.491
 DJY  C09  C10   double    1.332  0.020  1.332
 DJY  C11  O12   double    1.216  0.020  1.216
 DJY  C11  N13   single    1.360  0.020  1.360
 DJY  N13  C14   single    1.396  0.020  1.396
 DJY  C19  C14   aromatic  1.393  0.020  1.393
 DJY  C19  C18   aromatic  1.387  0.020  1.387
 DJY  C14  C15   aromatic  1.396  0.020  1.396
 DJY  C18  C17   aromatic  1.392  0.020  1.392
 DJY  C15  C16   aromatic  1.381  0.020  1.381
 DJY  C17  C16   aromatic  1.394  0.020  1.394
 DJY  C17  C20   single    1.487  0.020  1.487
 DJY  C20  N22   double    1.278  0.020  1.278
 DJY  C20  N21   single    1.367  0.020  1.367
 DJY  C01  H013  single    0.970  0.020  1.090
 DJY  C01  H012  single    0.970  0.020  1.090
 DJY  C01  H011  single    0.970  0.020  1.090
 DJY  C04  H041  single    0.930  0.020  1.080
 DJY  C07  H071  single    0.930  0.020  1.080
 DJY  C09  H091  single    0.930  0.020  1.080
 DJY  C10  H101  single    0.930  0.020  1.080
 DJY  C10  H102  single    0.930  0.020  1.080
 DJY  C15  H151  single    0.930  0.020  1.080
 DJY  C18  H181  single    0.930  0.020  1.080
 DJY  C19  H191  single    0.930  0.020  1.080
 DJY  N21  H212  single    0.890  0.020  1.040
 DJY  C24  H241  single    0.930  0.020  1.080
 DJY  N34  H341  single    0.860  0.020  1.020
 DJY  C35  H352  single    0.970  0.020  1.090
 DJY  C35  H351  single    0.970  0.020  1.090
 DJY  C38  H382  single    0.970  0.020  1.090
 DJY  C38  H381  single    0.970  0.020  1.090
 DJY  N13  H131  single    0.890  0.020  1.040
 DJY  C16  H161  single    0.930  0.020  1.080
 DJY  N22  H1    single    0.890  0.020  1.040
 DJY  C25  H251  single    0.930  0.020  1.080
 DJY  C36  H361  single    0.970  0.020  1.090
 DJY  C37  H372  single    0.970  0.020  1.090
 DJY  C37  H371  single    0.970  0.020  1.090
 DJY  N21  H211  single    0.890  0.020  1.040

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
 DJY  H011  C01  H012  108.95  3.000
 DJY  H011  C01  H013  108.97  3.000
 DJY  H012  C01  H013  108.81  3.000
 DJY  H011  C01  O02   111.74  3.000
 DJY  H012  C01  O02   106.35  3.000
 DJY  H013  C01  O02   111.92  3.000
 DJY  H041  C04  C05   118.31  3.000
 DJY  H041  C04  C03   120.47  3.000
 DJY  C05   C04  C03   121.20  3.000
 DJY  C05   C06  C11   120.93  3.000
 DJY  C11   C06  C07   119.55  3.000
 DJY  C05   C06  C07   119.44  3.000
 DJY  H071  C07  C08   118.40  3.000
 DJY  H071  C07  C06   119.19  3.000
 DJY  C08   C07  C06   122.41  3.000
 DJY  H091  C09  C08   116.58  3.000
 DJY  H091  C09  C10   118.20  3.000
 DJY  C08   C09  C10   125.22  3.000
 DJY  H102  C10  H101  116.45  3.000
 DJY  H102  C10  C09   122.91  3.000
 DJY  H101  C10  C09   120.64  3.000
 DJY  N13   C11  O12   124.17  3.000
 DJY  N13   C11  C06   113.76  3.000
 DJY  O12   C11  C06   122.05  3.000
 DJY  N13   C14  C19   123.00  3.000
 DJY  C19   C14  C15   118.99  3.000
 DJY  N13   C14  C15   117.97  3.000
 DJY  H151  C15  C16   119.73  3.000
 DJY  H151  C15  C14   119.64  3.000
 DJY  C16   C15  C14   120.63  3.000
 DJY  C16   C17  C20   119.78  3.000
 DJY  C20   C17  C18   122.13  3.000
 DJY  C16   C17  C18   118.09  3.000
 DJY  H181  C18  C19   117.94  3.000
 DJY  H181  C18  C17   120.50  3.000
 DJY  C19   C18  C17   121.53  3.000
 DJY  H191  C19  C18   118.99  3.000
 DJY  H191  C19  C14   121.16  3.000
 DJY  C18   C19  C14   119.84  3.000
 DJY  N22   C20  N21   125.99  3.000
 DJY  N21   C20  C17   115.27  3.000
 DJY  N22   C20  C17   118.69  3.000
 DJY  H211  N21  H212  113.43  3.000
 DJY  H211  N21  C20   117.23  3.000
 DJY  H212  N21  C20   118.35  3.000
 DJY  C05   C23  C28   122.96  3.000
 DJY  C05   C23  C24   119.20  3.000
 DJY  C28   C23  C24   117.84  3.000
 DJY  H241  C24  C25   119.84  3.000
 DJY  H241  C24  C23   119.90  3.000
 DJY  C25   C24  C23   120.26  3.000
 DJY  N27   C26  C25   122.57  3.000
 DJY  C25   C26  C32   120.33  3.000
 DJY  N27   C26  C32   117.10  3.000
 DJY  N27   C28  C29   115.58  3.000
 DJY  C29   C28  C23   123.06  3.000
 DJY  N27   C28  C23   121.28  3.000
 DJY  O31   C29  O30   128.83  3.000
 DJY  O31   C29  C28   115.96  3.000
 DJY  O30   C29  C28   115.20  3.000
 DJY  O33   C32  N34   124.40  3.000
 DJY  O33   C32  C26   121.38  3.000
 DJY  N34   C32  C26   114.22  3.000
 DJY  H341  N34  C35   119.19  3.000
 DJY  H341  N34  C32   116.71  3.000
 DJY  C35   N34  C32   124.07  3.000
 DJY  H351  C35  H352  106.83  3.000
 DJY  H351  C35  C36   109.93  3.000
 DJY  H352  C35  C36   110.45  3.000
 DJY  H351  C35  N34   110.53  3.000
 DJY  H352  C35  N34   108.95  3.000
 DJY  C36   C35  N34   110.10  3.000
 DJY  H381  C38  H382  114.17  3.000
 DJY  H381  C38  C37   117.88  3.000
 DJY  H382  C38  C37   118.38  3.000
 DJY  H381  C38  C36   117.88  3.000
 DJY  H382  C38  C36   118.07  3.000
 DJY  C37   C38  C36    60.14  3.000
 DJY  C03   O02  C01   119.18  3.000
 DJY  C08   C03  O02   116.35  3.000
 DJY  C08   C03  C04   120.21  3.000
 DJY  O02   C03  C04   123.44  3.000
 DJY  C23   C05  C06   122.61  3.000
 DJY  C06   C05  C04   119.04  3.000
 DJY  C23   C05  C04   118.34  3.000
 DJY  C03   C08  C09   120.62  3.000
 DJY  C09   C08  C07   121.70  3.000
 DJY  C03   C08  C07   117.68  3.000
 DJY  H131  N13  C14   115.38  3.000
 DJY  H131  N13  C11   115.46  3.000
 DJY  C14   N13  C11   126.41  3.000
 DJY  H161  C16  C17   119.50  3.000
 DJY  H161  C16  C15   119.59  3.000
 DJY  C17   C16  C15   120.90  3.000
 DJY  H1    N22  C20   111.27  3.000
 DJY  H251  C25  C26   121.36  3.000
 DJY  H251  C25  C24   121.04  3.000
 DJY  C26   C25  C24   117.60  3.000
 DJY  C28   N27  C26   120.44  3.000
 DJY  H361  C36  C37   116.30  3.000
 DJY  H361  C36  C38   116.42  3.000
 DJY  C37   C36  C38    60.06  3.000
 DJY  H361  C36  C35   114.61  3.000
 DJY  C37   C36  C35   119.38  3.000
 DJY  C38   C36  C35   119.40  3.000
 DJY  H371  C37  H372  114.28  3.000
 DJY  H371  C37  C36   117.91  3.000
 DJY  H372  C37  C36   118.23  3.000
 DJY  H371  C37  C38   117.78  3.000
 DJY  H372  C37  C38   118.32  3.000
 DJY  C36   C37  C38    59.80  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
 DJY  CONST_01  C07   C08  C03  C04     0.00   0.0  0
 DJY  CONST_04  C07   C06  C05  C04     0.00   0.0  0
 DJY  CONST_05  C03   C04  C05  C06     0.00   0.0  0
 DJY  CONST_08  C03   C08  C07  C06     0.00   0.0  0
 DJY  CONST_09  C23   C05  C06  C07   180.00   0.0  0
 DJY  CONST_10  C17   C18  C19  C14     0.00   0.0  0
 DJY  CONST_11  C17   C16  C15  C14     0.00   0.0  0
 DJY  CONST_12  C18   C19  C14  C15     0.00   0.0  0
 DJY  CONST_13  C18   C17  C16  C15     0.00   0.0  0
 DJY  CONST_14  C16   C15  C14  C19     0.00   0.0  0
 DJY  CONST_15  C16   C17  C18  C19     0.00   0.0  0
 DJY  CONST_16  C26   N27  C28  C23     0.00   0.0  0
 DJY  CONST_17  C26   C25  C24  C23     0.00   0.0  0
 DJY  CONST_18  C03   C04  C05  C23   180.00   0.0  0
 DJY  CONST_19  N27   C26  C25  C24     0.00   0.0  0
 DJY  CONST_20  N27   C28  C23  C24     0.00   0.0  0
 DJY  CONST_21  C25   C26  N27  C28     0.00   0.0  0
 DJY  CONST_22  C25   C24  C23  C28     0.00   0.0  0
 DJY  CONST_23  C08   C03  C04  C05     0.00   0.0  0
 DJY  CONST_24  N27   C28  C23  C05   180.00   0.0  0
 DJY  CONST_25  C25   C24  C23  C05   180.00   0.0  0
 DJY  CONST_26  C08   C07  C06  C05     0.00   0.0  0
 DJY  CONST_27  C09   C08  C03  C04   180.00   0.0  0
 DJY  CONST_28  C11   C06  C05  C04   180.00   0.0  0
 DJY  CONST_29  C09   C08  C07  C06   180.00   0.0  0
 DJY  CONST_30  O02   C03  C08  C07   180.00   0.0  0
 DJY  CONST_31  C23   C05  C06  C11     0.00   0.0  0
 DJY  CONST_32  C08   C07  C06  C11   180.00   0.0  0
 DJY  CONST_33  C20   C17  C16  C15   180.00   0.0  0
 DJY  CONST_34  N13   C14  C19  C18   180.00   0.0  0
 DJY  CONST_35  C20   C17  C18  C19   180.00   0.0  0
 DJY  CONST_36  C32   C26  C25  C24   180.00   0.0  0
 DJY  CONST_37  C29   C28  C23  C24   180.00   0.0  0
 DJY  CONST_38  C29   C28  N27  C26   180.00   0.0  0
 DJY  CONST_39  C32   C26  N27  C28   180.00   0.0  0
 DJY  CONST_40  C05   C23  C28  C29     0.00   0.0  0
 DJY  CONST_41  C05   C04  C03  O02   180.00   0.0  0
 DJY  CONST_42  C16   C15  C14  N13   180.00   0.0  0
 DJY  CONST_43  H041  C04  C05  C06   180.00   0.0  0
 DJY  CONST_44  H181  C18  C19  C14   180.00   0.0  0
 DJY  CONST_45  H161  C16  C15  C14   180.00   0.0  0
 DJY  CONST_46  H191  C19  C14  C15   180.00   0.0  0
 DJY  CONST_47  H151  C15  C16  C17   180.00   0.0  0
 DJY  CONST_48  H251  C25  C24  C23   180.00   0.0  0
 DJY  CONST_49  H241  C24  C25  C26   180.00   0.0  0
 DJY  CONST_50  H071  C07  C08  C03   180.00   0.0  0
 DJY  CONST_51  C14   N13  C11  C06   180.00   0.0  0
 DJY  CONST_54  H131  N13  C14  C15     0.00   0.0  0
 DJY  CONST_55  O12   C11  N13  C14     0.00   0.0  0
 DJY  CONST_56  C35   N34  C32  C26   180.00   0.0  0
 DJY  CONST_57  H341  N34  C32  C26     0.00   0.0  0
 DJY  CONST_58  H1    N22  C20  C17   180.00   0.0  0
 DJY  CONST_60  H211  N21  C20  C17   180.00   0.0  0
 DJY  CONST_61  O33   C32  N34  C35     0.00   0.0  0
 DJY  Var_01    C37   C38  C36  C35   108.99  30.0  1
 DJY  Var_02    C04   C03  O02  C01    -0.23  30.0  2
 DJY  Var_03    C10   C09  C08  C07    26.93  30.0  2
 DJY  Var_04    O12   C11  C06  C07  -126.62  30.0  2
 DJY  Var_05    N22   C20  C17  C18   154.81  30.0  2
 DJY  Var_06    O30   C29  C28  C23    41.87  30.0  3
 DJY  Var_07    C38   C36  C35  N34  -150.92  30.0  1
 DJY  Var_08    N27   C26  C32  N34     0.98  30.0  2
 DJY  Var_09    C36   C35  N34  C32  -157.95  30.0  2
 DJY  Var_10    H101  C10  C09  C08  -178.39   0.0  2
 DJY  Var_11    H013  C01  O02  C03    62.31  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
 DJY  chir_01  C36  C38  C37  C35  both

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
 DJY  plan-1  C28   0.020
 DJY  plan-1  C29   0.020
 DJY  plan-1  O30   0.020
 DJY  plan-1  O31   0.020
 DJY  plan-2  C09   0.020
 DJY  plan-2  C10   0.020
 DJY  plan-2  C08   0.020
 DJY  plan-2  H091  0.020
 DJY  plan-2  H101  0.020
 DJY  plan-2  H102  0.020
 DJY  plan-3  C04   0.020
 DJY  plan-3  C06   0.020
 DJY  plan-3  C07   0.020
 DJY  plan-3  C09   0.020
 DJY  plan-3  C11   0.020
 DJY  plan-3  C23   0.020
 DJY  plan-3  O02   0.020
 DJY  plan-3  C03   0.020
 DJY  plan-3  C05   0.020
 DJY  plan-3  C08   0.020
 DJY  plan-3  H041  0.020
 DJY  plan-3  H071  0.020
 DJY  plan-4  C14   0.020
 DJY  plan-4  C15   0.020
 DJY  plan-4  C17   0.020
 DJY  plan-4  C18   0.020
 DJY  plan-4  C19   0.020
 DJY  plan-4  C20   0.020
 DJY  plan-4  N13   0.020
 DJY  plan-4  C16   0.020
 DJY  plan-4  H151  0.020
 DJY  plan-4  H181  0.020
 DJY  plan-4  H191  0.020
 DJY  plan-4  H161  0.020
 DJY  plan-5  C23   0.020
 DJY  plan-5  C24   0.020
 DJY  plan-5  C26   0.020
 DJY  plan-5  C28   0.020
 DJY  plan-5  C29   0.020
 DJY  plan-5  C32   0.020
 DJY  plan-5  C05   0.020
 DJY  plan-5  C25   0.020
 DJY  plan-5  N27   0.020
 DJY  plan-5  H241  0.020
 DJY  plan-5  H251  0.020
 DJY  plan-6  C26   0.020
 DJY  plan-6  C32   0.020
 DJY  plan-6  N34   0.020
 DJY  plan-6  C35   0.020
 DJY  plan-6  O33   0.020
 DJY  plan-6  H341  0.020
 DJY  plan-7  C06   0.020
 DJY  plan-7  C11   0.020
 DJY  plan-7  C14   0.020
 DJY  plan-7  O12   0.020
 DJY  plan-7  N13   0.020
 DJY  plan-7  H131  0.020
 DJY  plan-8  C17   0.020
 DJY  plan-8  C20   0.020
 DJY  plan-8  N21   0.020
 DJY  plan-8  N22   0.020
 DJY  plan-8  H212  0.020
 DJY  plan-8  H1    0.020
 DJY  plan-8  H211  0.020

