# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:46:17 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCCC[C@@H]3CN2C(=O)CCNc4ccccc4
#
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
 SDJ  SDJ  (2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal  ligand  67  32  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SDJ
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
 SDJ  O    O  O     0  -0.496  -0.5851  -0.4640   2.2243
 SDJ  C    C  C     0   0.566  -0.2564  -0.7720   1.0860
 SDJ  N1   N  NT    0  -0.481   1.0399  -0.9276   0.7223
 SDJ  C1   C  CH2   0  -0.660  -1.3093  -0.9584   0.0100
 SDJ  N    N  NH1   0  -0.697  -3.5974  -0.5547  -0.6473
 SDJ  C20  C  C1    0   0.182   3.4531   3.6808   1.3011
 SDJ  C19  C  CH1   0  -0.188   2.5075   2.8673   0.4601
 SDJ  C21  C  CH2   0  -0.532   1.3732   3.8004  -0.0079
 SDJ  C22  C  CR5   0   0.266   0.3996   3.0898  -0.8880
 SDJ  N4   N  NR15  0  -0.604  -0.9300   2.9660  -0.5901
 SDJ  C24  C  CR15  0   0.077  -1.5140   2.2443  -1.5677
 SDJ  N3   N  N     0  -0.439  -0.6442   1.8854  -2.4776
 SDJ  C23  C  CR15  0  -0.238   0.5502   2.4056  -2.0653
 SDJ  N2   N  NH1   0  -0.606   1.9682   1.7283   1.1539
 SDJ  C17  C  CH1   0  -0.140   2.1155  -0.6592   1.6786
 SDJ  C16  C  CH2   0  -0.413   3.0298  -1.8766   1.8123
 SDJ  C15  C  CH1   0  -0.238   3.5078  -2.4260   0.4734
 SDJ  C14  C  CH2   0  -0.412   4.3458  -3.6902   0.6348
 SDJ  C13  C  CH2   0  -0.433   4.7928  -4.2348  -0.7181
 SDJ  C12  C  CH2   0  -0.431   3.5986  -4.4757  -1.6368
 SDJ  C11  C  CH2   0  -0.420   2.7505  -3.2174  -1.7927
 SDJ  C10  C  CH1   0  -0.216   2.3066  -2.6839  -0.4353
 SDJ  C9   C  CH2   0  -0.299   1.4732  -1.4167  -0.5777
 SDJ  C2   C  CH2   0  -0.248  -2.6755  -0.4711   0.4612
 SDJ  C3   C  CR6   0   0.376  -4.9279  -0.2440  -0.5013
 SDJ  C8   C  CR16  0  -0.349  -5.8416  -0.6265  -1.4975
 SDJ  C7   C  CR16  0  -0.245  -7.1813  -0.3010  -1.3949
 SDJ  C6   C  CR16  0  -0.297  -7.6603   0.4167  -0.3024
 SDJ  C5   C  CR16  0  -0.245  -6.7643   0.7955   0.6860
 SDJ  C4   C  CR16  0  -0.352  -5.4160   0.4720   0.5998
 SDJ  H1   H  HCH2  0   0.277  -1.0248  -0.4184  -0.8961
 SDJ  H2   H  HCH2  0   0.286  -1.3644  -2.0161  -0.2700
 SDJ  H3   H  HNH1  0   0.378  -3.4158  -1.3025  -1.2987
 SDJ  H4   H  H     0   0.199   3.8986   4.5350   0.7585
 SDJ  H5   H  HCH1  0   0.244   3.0927   2.5864  -0.4371
 SDJ  H6   H  HCH2  0   0.274   0.8545   4.1977   0.8674
 SDJ  H7   H  HCH2  0   0.279   1.8043   4.6547  -0.5343
 SDJ  H8   H  HNR5  0   0.419  -1.3962   3.3596   0.2129
 SDJ  H9   H  HCR5  0   0.281  -2.5654   1.9999  -1.5610
 SDJ  H11  H  HCR5  0   0.254   1.4604   2.2610  -2.6280
 SDJ  H12  H  HNH1  0   0.369   1.1739   1.4046   0.6137
 SDJ  H16  H  HCH1  0   0.270   1.6461  -0.4720   2.6426
 SDJ  H17  H  HCH2  0   0.237   3.8812  -1.6096   2.4449
 SDJ  H18  H  HCH2  0   0.232   2.4812  -2.6625   2.3416
 SDJ  H19  H  HCH1  0   0.214   4.1380  -1.6737  -0.0216
 SDJ  H20  H  HCH2  0   0.227   5.2114  -3.4835   1.2705
 SDJ  H21  H  HCH2  0   0.207   3.7492  -4.4488   1.1552
 SDJ  H22  H  HCH2  0   0.210   5.4745  -3.5187  -1.1899
 SDJ  H23  H  HCH2  0   0.228   5.3582  -5.1604  -0.5849
 SDJ  H24  H  HCH2  0   0.228   3.9366  -4.8244  -2.6155
 SDJ  H25  H  HCH2  0   0.210   2.9796  -5.2760  -1.2175
 SDJ  H26  H  HCH2  0   0.210   3.3334  -2.4475  -2.3119
 SDJ  H27  H  HCH2  0   0.230   1.8789  -3.4260  -2.4200
 SDJ  H28  H  HCH1  0   0.218   1.6737  -3.4434   0.0460
 SDJ  H29  H  HCH2  0   0.276   0.6159  -1.6156  -1.2143
 SDJ  H30  H  HCH2  0   0.236   2.0633  -0.6456  -1.0861
 SDJ  H31  H  HCH2  0   0.231  -3.0226  -1.0479   1.3267
 SDJ  H32  H  HCH2  0   0.225  -2.5950   0.5691   0.7872
 SDJ  H33  H  HCR6  0   0.253  -5.4873  -1.1840  -2.3575
 SDJ  H34  H  HCR6  0   0.249  -7.8608  -0.6138  -2.1781
 SDJ  H35  H  HCR6  0   0.244  -8.7092   0.6694  -0.2249
 SDJ  H36  H  HCR6  0   0.249  -7.1137   1.3491   1.5488
 SDJ  H37  H  HCR6  0   0.260  -4.7518   0.7812   1.3961
 SDJ  C18  C  CH2   0  -0.268   2.8822   0.6104   1.2946
 SDJ  O1   O  O     0  -0.367   3.7297   3.4612   2.4518
 SDJ  H14  H  HCH2  0   0.200   3.4774   0.4547   0.3816
 SDJ  H15  H  HCH2  0   0.243   3.5990   0.8058   2.0943

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
 SDJ  N    C2   single    1.444  0.020  1.444
 SDJ  N    C3   single    1.374  0.020  1.374
 SDJ  C2   C1   single    1.519  0.020  1.519
 SDJ  C4   C3   aromatic  1.401  0.020  1.401
 SDJ  C4   C5   aromatic  1.389  0.020  1.389
 SDJ  O    C    double    1.224  0.020  1.224
 SDJ  C1   C    single    1.517  0.020  1.517
 SDJ  C3   C8   aromatic  1.405  0.020  1.405
 SDJ  C    N1   single    1.355  0.020  1.355
 SDJ  C5   C6   aromatic  1.387  0.020  1.387
 SDJ  N1   C17  single    1.464  0.020  1.464
 SDJ  N1   C9   single    1.455  0.020  1.455
 SDJ  C10  C9   single    1.523  0.020  1.523
 SDJ  C10  C11  single    1.524  0.020  1.524
 SDJ  C10  C15  single    1.528  0.020  1.528
 SDJ  C16  C17  single    1.528  0.020  1.528
 SDJ  C16  C15  single    1.524  0.020  1.524
 SDJ  C14  C13  single    1.525  0.020  1.525
 SDJ  C14  C15  single    1.525  0.020  1.525
 SDJ  C12  C11  single    1.525  0.020  1.525
 SDJ  C12  C13  single    1.526  0.020  1.526
 SDJ  C17  C18  single    1.532  0.020  1.532
 SDJ  C8   C7   aromatic  1.383  0.020  1.383
 SDJ  C6   C7   aromatic  1.392  0.020  1.392
 SDJ  N3   C23  aromatic  1.366  0.020  1.366
 SDJ  N3   C24  aromatic  1.309  0.020  1.309
 SDJ  C23  C22  aromatic  1.370  0.020  1.370
 SDJ  C18  N2   single    1.451  0.020  1.451
 SDJ  C24  N4   aromatic  1.348  0.020  1.348
 SDJ  N2   C19  single    1.439  0.020  1.439
 SDJ  C22  N4   aromatic  1.368  0.020  1.368
 SDJ  C22  C21  single    1.492  0.020  1.492
 SDJ  C19  C21  single    1.541  0.020  1.541
 SDJ  C19  C20  single    1.504  0.020  1.504
 SDJ  C20  O1   double    1.204  0.020  1.204
 SDJ  C1   H1   single    0.970  0.020  1.090
 SDJ  C1   H2   single    0.970  0.020  1.090
 SDJ  N    H3   single    0.890  0.020  1.040
 SDJ  C20  H4   single    0.930  0.020  1.080
 SDJ  C19  H5   single    0.970  0.020  1.090
 SDJ  C21  H6   single    0.970  0.020  1.090
 SDJ  C21  H7   single    0.970  0.020  1.090
 SDJ  N4   H8   single    0.860  0.020  1.020
 SDJ  C24  H9   single    0.930  0.020  1.080
 SDJ  C23  H11  single    0.930  0.020  1.080
 SDJ  N2   H12  single    0.890  0.020  1.040
 SDJ  C18  H14  single    0.970  0.020  1.090
 SDJ  C18  H15  single    0.970  0.020  1.090
 SDJ  C17  H16  single    0.970  0.020  1.090
 SDJ  C16  H17  single    0.970  0.020  1.090
 SDJ  C16  H18  single    0.970  0.020  1.090
 SDJ  C15  H19  single    0.970  0.020  1.090
 SDJ  C14  H20  single    0.970  0.020  1.090
 SDJ  C14  H21  single    0.970  0.020  1.090
 SDJ  C13  H22  single    0.970  0.020  1.090
 SDJ  C13  H23  single    0.970  0.020  1.090
 SDJ  C12  H24  single    0.970  0.020  1.090
 SDJ  C12  H25  single    0.970  0.020  1.090
 SDJ  C11  H26  single    0.970  0.020  1.090
 SDJ  C11  H27  single    0.970  0.020  1.090
 SDJ  C10  H28  single    0.970  0.020  1.090
 SDJ  C9   H29  single    0.970  0.020  1.090
 SDJ  C9   H30  single    0.970  0.020  1.090
 SDJ  C2   H31  single    0.970  0.020  1.090
 SDJ  C2   H32  single    0.970  0.020  1.090
 SDJ  C8   H33  single    0.930  0.020  1.080
 SDJ  C7   H34  single    0.930  0.020  1.080
 SDJ  C6   H35  single    0.930  0.020  1.080
 SDJ  C5   H36  single    0.930  0.020  1.080
 SDJ  C4   H37  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
 SDJ  C1   C    N1   117.35  3.000
 SDJ  N1   C    O    122.36  3.000
 SDJ  C1   C    O    120.27  3.000
 SDJ  C9   N1   C17  115.24  3.000
 SDJ  C9   N1   C    124.28  3.000
 SDJ  C17  N1   C    120.42  3.000
 SDJ  H2   C1   H1   106.16  3.000
 SDJ  H2   C1   C2   109.90  3.000
 SDJ  H1   C1   C2   108.78  3.000
 SDJ  H2   C1   C    109.56  3.000
 SDJ  H1   C1   C    110.29  3.000
 SDJ  C2   C1   C    111.98  3.000
 SDJ  H3   N    C3   114.25  3.000
 SDJ  H3   N    C2   115.08  3.000
 SDJ  C3   N    C2   121.57  3.000
 SDJ  H4   C20  C19  113.37  3.000
 SDJ  H4   C20  O1   121.16  3.000
 SDJ  C19  C20  O1   125.47  3.000
 SDJ  H5   C19  N2   112.83  3.000
 SDJ  H5   C19  C21  107.24  3.000
 SDJ  N2   C19  C21  110.48  3.000
 SDJ  H5   C19  C20  104.94  3.000
 SDJ  C21  C19  C20  107.76  3.000
 SDJ  N2   C19  C20  113.21  3.000
 SDJ  H7   C21  H6   106.81  3.000
 SDJ  H7   C21  C22  110.23  3.000
 SDJ  H6   C21  C22  109.63  3.000
 SDJ  H7   C21  C19  109.23  3.000
 SDJ  H6   C21  C19  109.04  3.000
 SDJ  C22  C21  C19  111.77  3.000
 SDJ  C23  C22  N4   104.41  3.000
 SDJ  N4   C22  C21  123.27  3.000
 SDJ  C23  C22  C21  132.28  3.000
 SDJ  H8   N4   C24  125.88  3.000
 SDJ  H8   N4   C22  125.96  3.000
 SDJ  C24  N4   C22  108.15  3.000
 SDJ  H9   C24  N3   126.12  3.000
 SDJ  H9   C24  N4   122.59  3.000
 SDJ  N3   C24  N4   111.29  3.000
 SDJ  C23  N3   C24  105.47  3.000
 SDJ  H11  C23  N3   121.91  3.000
 SDJ  H11  C23  C22  127.40  3.000
 SDJ  N3   C23  C22  110.69  3.000
 SDJ  H12  N2   C18  107.41  3.000
 SDJ  H12  N2   C19  106.83  3.000
 SDJ  C18  N2   C19  114.88  3.000
 SDJ  H16  C17  C16  108.51  3.000
 SDJ  H16  C17  C18  107.17  3.000
 SDJ  C16  C17  C18  112.50  3.000
 SDJ  H16  C17  N1   107.05  3.000
 SDJ  C18  C17  N1   110.85  3.000
 SDJ  C16  C17  N1   110.53  3.000
 SDJ  H18  C16  H17  106.60  3.000
 SDJ  H18  C16  C15  108.85  3.000
 SDJ  H17  C16  C15  110.60  3.000
 SDJ  H18  C16  C17  108.32  3.000
 SDJ  H17  C16  C17  108.77  3.000
 SDJ  C15  C16  C17  113.45  3.000
 SDJ  H19  C15  C10  107.37  3.000
 SDJ  H19  C15  C14  107.45  3.000
 SDJ  C10  C15  C14  110.79  3.000
 SDJ  H19  C15  C16  109.19  3.000
 SDJ  C14  C15  C16  112.22  3.000
 SDJ  C10  C15  C16  109.68  3.000
 SDJ  H21  C14  H20  106.59  3.000
 SDJ  H21  C14  C13  109.47  3.000
 SDJ  H20  C14  C13  110.55  3.000
 SDJ  H21  C14  C15  108.95  3.000
 SDJ  H20  C14  C15  109.86  3.000
 SDJ  C13  C14  C15  111.29  3.000
 SDJ  H23  C13  H22  106.52  3.000
 SDJ  H23  C13  C12  110.16  3.000
 SDJ  H22  C13  C12  109.32  3.000
 SDJ  H23  C13  C14  110.25  3.000
 SDJ  H22  C13  C14  109.32  3.000
 SDJ  C12  C13  C14  111.16  3.000
 SDJ  H25  C12  H24  106.53  3.000
 SDJ  H25  C12  C11  109.13  3.000
 SDJ  H24  C12  C11  110.11  3.000
 SDJ  H25  C12  C13  109.09  3.000
 SDJ  H24  C12  C13  110.34  3.000
 SDJ  C11  C12  C13  111.50  3.000
 SDJ  H27  C11  H26  106.62  3.000
 SDJ  H27  C11  C10  110.20  3.000
 SDJ  H26  C11  C10  109.31  3.000
 SDJ  H27  C11  C12  110.13  3.000
 SDJ  H26  C11  C12  109.39  3.000
 SDJ  C10  C11  C12  111.07  3.000
 SDJ  H28  C10  C9   107.50  3.000
 SDJ  H28  C10  C11  108.40  3.000
 SDJ  C9   C10  C11  111.54  3.000
 SDJ  H28  C10  C15  107.98  3.000
 SDJ  C11  C10  C15  111.08  3.000
 SDJ  C9   C10  C15  110.19  3.000
 SDJ  H30  C9   H29  106.38  3.000
 SDJ  H30  C9   C10  109.52  3.000
 SDJ  H29  C9   C10  109.52  3.000
 SDJ  H30  C9   N1   109.77  3.000
 SDJ  H29  C9   N1   110.50  3.000
 SDJ  C10  C9   N1   111.04  3.000
 SDJ  H32  C2   H31  106.77  3.000
 SDJ  H32  C2   N    109.33  3.000
 SDJ  H31  C2   N    111.92  3.000
 SDJ  H32  C2   C1   109.12  3.000
 SDJ  H31  C2   C1   110.51  3.000
 SDJ  N    C2   C1   109.12  3.000
 SDJ  C4   C3   C8   118.02  3.000
 SDJ  C8   C3   N    119.53  3.000
 SDJ  C4   C3   N    122.43  3.000
 SDJ  H33  C8   C7   119.77  3.000
 SDJ  H33  C8   C3   119.33  3.000
 SDJ  C7   C8   C3   120.90  3.000
 SDJ  H34  C7   C6   120.04  3.000
 SDJ  H34  C7   C8   119.09  3.000
 SDJ  C6   C7   C8   120.87  3.000
 SDJ  H35  C6   C5   120.77  3.000
 SDJ  H35  C6   C7   120.69  3.000
 SDJ  C5   C6   C7   118.55  3.000
 SDJ  H36  C5   C4   118.79  3.000
 SDJ  H36  C5   C6   119.93  3.000
 SDJ  C4   C5   C6   121.28  3.000
 SDJ  H37  C4   C5   118.92  3.000
 SDJ  H37  C4   C3   120.70  3.000
 SDJ  C5   C4   C3   120.39  3.000
 SDJ  H15  C18  H14  106.13  3.000
 SDJ  H15  C18  C17  107.06  3.000
 SDJ  H14  C18  C17  111.17  3.000
 SDJ  H15  C18  N2   110.29  3.000
 SDJ  H14  C18  N2   111.66  3.000
 SDJ  C17  C18  N2   110.34  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
 SDJ  CONST_01  C24  N3   C23  C22     0.00   0.0  0
 SDJ  CONST_02  N3   C24  N4   C22     0.00   0.0  0
 SDJ  CONST_03  C23  N3   C24  N4      0.00   0.0  0
 SDJ  CONST_04  N3   C23  C22  N4      0.00   0.0  0
 SDJ  CONST_05  C23  C22  N4   C24     0.00   0.0  0
 SDJ  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 SDJ  CONST_07  C6   C7   C8   C3      0.00   0.0  0
 SDJ  CONST_08  C5   C4   C3   C8      0.00   0.0  0
 SDJ  CONST_09  C5   C6   C7   C8      0.00   0.0  0
 SDJ  CONST_10  C4   C3   C8   C7      0.00   0.0  0
 SDJ  CONST_11  C4   C5   C6   C7      0.00   0.0  0
 SDJ  CONST_12  C5   C4   C3   N     180.00   0.0  0
 SDJ  CONST_13  C7   C8   C3   N     180.00   0.0  0
 SDJ  CONST_14  N3   C23  C22  C21   180.00   0.0  0
 SDJ  CONST_15  C24  N4   C22  C21   180.00   0.0  0
 SDJ  CONST_16  H9   C24  N4   C22   180.00   0.0  0
 SDJ  CONST_17  H11  C23  C22  N4    180.00   0.0  0
 SDJ  CONST_18  H8   N4   C24  N3    180.00   0.0  0
 SDJ  CONST_19  H36  C5   C4   C3    180.00   0.0  0
 SDJ  CONST_20  H34  C7   C8   C3    180.00   0.0  0
 SDJ  CONST_21  H37  C4   C3   C8    180.00   0.0  0
 SDJ  CONST_22  H35  C6   C7   C8    180.00   0.0  0
 SDJ  CONST_23  H33  C8   C7   C6    180.00   0.0  0
 SDJ  CONST_24  C17  N1   C    O       0.00   0.0  0
 SDJ  CONST_25  C9   N1   C    O     180.00   0.0  0
 SDJ  CONST_26  C17  N1   C    C1    180.00   0.0  0
 SDJ  CONST_27  C9   N1   C    C1      0.00   0.0  0
 SDJ  CONST_29  C8   C3   N    C2    180.00   0.0  0
 SDJ  Var_01    C10  C9   N1   C17    56.69  30.0  1
 SDJ  Var_02    C12  C13  C14  C15   -55.35  30.0  1
 SDJ  Var_03    C11  C12  C13  C14    54.88  30.0  1
 SDJ  Var_04    C10  C11  C12  C13   -55.22  30.0  1
 SDJ  Var_05    C23  C22  C21  C19   -57.23  30.0  2
 SDJ  Var_06    C2   C1   C    N1   -167.72  30.0  1
 SDJ  Var_07    C3   N    C2   C1    176.43  30.0  1
 SDJ  Var_08    C17  C18  N2   C19  -164.17  30.0  2
 SDJ  Var_09    N    C2   C1   C     174.44  30.0  2

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
 SDJ  chir_01  C19  N2   C21  C20  negativ
 SDJ  chir_02  C17  N1   C18  C16  positiv
 SDJ  chir_03  C15  C10  C16  C14  negativ
 SDJ  chir_04  C10  C15  C11  C9   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
 SDJ  plan-1  C21  0.020
 SDJ  plan-1  C22  0.020
 SDJ  plan-1  N4   0.020
 SDJ  plan-1  C24  0.020
 SDJ  plan-1  N3   0.020
 SDJ  plan-1  C23  0.020
 SDJ  plan-1  H8   0.020
 SDJ  plan-1  H9   0.020
 SDJ  plan-1  H11  0.020
 SDJ  plan-2  N    0.020
 SDJ  plan-2  C3   0.020
 SDJ  plan-2  C8   0.020
 SDJ  plan-2  C7   0.020
 SDJ  plan-2  C6   0.020
 SDJ  plan-2  C5   0.020
 SDJ  plan-2  C4   0.020
 SDJ  plan-2  H33  0.020
 SDJ  plan-2  H34  0.020
 SDJ  plan-2  H35  0.020
 SDJ  plan-2  H36  0.020
 SDJ  plan-2  H37  0.020
 SDJ  plan-3  O    0.020
 SDJ  plan-3  C    0.020
 SDJ  plan-3  N1   0.020
 SDJ  plan-3  C1   0.020
 SDJ  plan-3  C17  0.020
 SDJ  plan-3  C9   0.020
 SDJ  plan-4  N    0.020
 SDJ  plan-4  C2   0.020
 SDJ  plan-4  C3   0.020
 SDJ  plan-4  H3   0.020
 SDJ  plan-5  C20  0.020
 SDJ  plan-5  C19  0.020
 SDJ  plan-5  H4   0.020
 SDJ  plan-5  O1   0.020

