# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:38:39 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC
#
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
 RAR  RAR  5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine  ligand  66  36  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RAR
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
 RAR  N01   N  NH2   0  -0.826  -3.3030   2.8110   0.8641
 RAR  C02   C  CR6   0   0.463  -4.4535   2.7666   0.1647
 RAR  C03   C  CR6   0  -0.066  -4.5517   2.0475  -1.0509
 RAR  C04   C  CH2   0  -0.589  -3.4081   1.2706  -1.6308
 RAR  C05   C  CR6   0   0.140  -2.9695   0.0950  -0.7868
 RAR  C06   C  CR16  0  -0.418  -3.9242  -0.7967  -0.2902
 RAR  C07   C  CR6   0   0.360  -3.5395  -1.8873   0.4723
 RAR  O08   O  O2    0  -0.462  -4.3825  -2.7936   0.9912
 RAR  C09   C  CH3   0  -0.440  -5.7699  -2.6232   0.7750
 RAR  C10   C  CR6   0   0.212  -2.1763  -2.0928   0.7530
 RAR  O11   O  O2    0  -0.480  -1.8185  -3.1497   1.5263
 RAR  C12   C  CH3   0  -0.412  -1.6250  -4.3672   0.8129
 RAR  C13   C  CR6   0   0.075  -1.2152  -1.2123   0.2594
 RAR  C14   C  C1    0  -0.216   0.1900  -1.4479   0.5790
 RAR  C15   C  C1    0  -0.417   1.2329  -0.8083   0.0371
 RAR  C16   C  C     0   0.590   2.6022  -1.1648   0.4619
 RAR  N17   N  NR6   0  -0.373   3.6306  -0.4215  -0.0641
 RAR  N18   N  N     0  -0.213   3.3289   0.5847  -0.9261
 RAR  C19   C  CR16  0  -0.104   4.2042   1.4986  -1.0958
 RAR  C20   C  CR16  0  -0.220   5.0258  -0.7894   0.1850
 RAR  C21   C  CH2   0  -0.389   5.6157  -1.5982  -0.9792
 RAR  C22   C  CH2   0  -0.431   4.9105  -2.9154  -1.2751
 RAR  C23   C  CH3   0  -0.662   5.6174  -3.6939  -2.3766
 RAR  C24   C  CR66  0   0.169   5.8241   0.4662   0.3908
 RAR  C25   C  CR66  0   0.020   5.4500   1.5816  -0.3557
 RAR  C26   C  CR16  0  -0.300   6.2082   2.7493  -0.3057
 RAR  C27   C  CR16  0  -0.255   7.3359   2.8004   0.4978
 RAR  C28   C  CR16  0  -0.243   7.7004   1.6910   1.2536
 RAR  C29   C  CR16  0  -0.311   6.9456   0.5253   1.2022
 RAR  O30   O  O     0  -0.475   2.8336  -2.0686   1.2504
 RAR  C31   C  CR16  0  -0.439  -1.6346  -0.1135  -0.5060
 RAR  C32   C  CR16  0  -0.080  -5.7803   2.1243  -1.6636
 RAR  N33   N  N     0  -0.486  -6.8238   2.8081  -1.1994
 RAR  C34   C  CR6   0   0.533  -6.6143   3.4521  -0.0512
 RAR  N35   N  NH2   0  -0.823  -7.6343   4.1997   0.4334
 RAR  N36   N  N     0  -0.506  -5.4811   3.4559   0.6499
 RAR  HN01  H  HNH2  0   0.406  -2.5718   2.1432   0.6904
 RAR  HN0A  H  HNH2  0   0.393  -3.3275   3.2080   1.7884
 RAR  H04   H  HCH2  0   0.278  -3.7070   0.9038  -2.6171
 RAR  H04A  H  HCH2  0   0.265  -2.5474   1.9244  -1.8041
 RAR  H06   H  HCR6  0   0.278  -4.9688  -0.6160  -0.5097
 RAR  H09   H  HCH3  0   0.230  -6.1348  -1.6840   1.1988
 RAR  H09A  H  HCH3  0   0.231  -6.0247  -2.6543  -0.2873
 RAR  H09B  H  HCH3  0   0.264  -6.2635  -3.4506   1.2780
 RAR  H12   H  HCH3  0   0.231  -2.5460  -4.7084   0.3356
 RAR  H12A  H  HCH3  0   0.223  -0.8503  -4.2611   0.0493
 RAR  H12B  H  HCH3  0   0.243  -1.3061  -5.1138   1.5370
 RAR  H14   H  H     0   0.265   0.3880  -2.2105   1.3230
 RAR  H15   H  H     0   0.285   1.1091  -0.0443  -0.7151
 RAR  H19   H  HCR6  0   0.281   3.9337   2.2899  -1.7859
 RAR  H20   H  HCR6  0   0.286   5.0408  -1.3973   1.0884
 RAR  H21   H  HCH2  0   0.230   5.6369  -0.9788  -1.8818
 RAR  H21A  H  HCH2  0   0.238   6.6613  -1.7966  -0.7249
 RAR  H22   H  HCH2  0   0.223   4.8663  -3.5217  -0.3673
 RAR  H22A  H  HCH2  0   0.219   3.8766  -2.7289  -1.5763
 RAR  H23   H  HCH3  0   0.230   5.0936  -4.6222  -2.6061
 RAR  H23A  H  HCH3  0   0.218   5.6766  -3.1118  -3.2982
 RAR  H23B  H  HCH3  0   0.220   6.6367  -3.9531  -2.0850
 RAR  H26   H  HCR6  0   0.263   5.9083   3.6135  -0.8861
 RAR  H27   H  HCR6  0   0.264   7.9295   3.7038   0.5414
 RAR  H28   H  HCR6  0   0.266   8.5800   1.7326   1.8825
 RAR  H29   H  HCR6  0   0.259   7.2397  -0.3380   1.7873
 RAR  H31   H  HCR6  0   0.257  -0.9024   0.5917  -0.8799
 RAR  H32   H  HCR6  0   0.254  -5.9359   1.5981  -2.6022
 RAR  HN35  H  HNH2  0   0.388  -8.5545   4.0313   0.0654
 RAR  HN3A  H  HNH2  0   0.388  -7.5865   4.5044   1.3902

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
 RAR  C02  N01   single    1.347  0.020  1.347
 RAR  N01  HN01  single    0.890  0.020  1.040
 RAR  N01  HN0A  single    0.890  0.020  1.040
 RAR  C03  C02   aromatic  1.416  0.020  1.416
 RAR  N36  C02   aromatic  1.329  0.020  1.329
 RAR  C32  C03   aromatic  1.375  0.020  1.375
 RAR  C03  C04   single    1.499  0.020  1.499
 RAR  C05  C04   single    1.512  0.020  1.512
 RAR  C04  H04   single    0.970  0.020  1.090
 RAR  C04  H04A  single    0.970  0.020  1.090
 RAR  C06  C05   aromatic  1.398  0.020  1.398
 RAR  C31  C05   aromatic  1.380  0.020  1.380
 RAR  C07  C06   aromatic  1.385  0.020  1.385
 RAR  C06  H06   single    0.930  0.020  1.080
 RAR  O08  C07   single    1.342  0.020  1.342
 RAR  C10  C07   aromatic  1.407  0.020  1.407
 RAR  O08  C09   single    1.414  0.020  1.414
 RAR  C09  H09   single    0.970  0.020  1.090
 RAR  C09  H09A  single    0.970  0.020  1.090
 RAR  C09  H09B  single    0.970  0.020  1.090
 RAR  O11  C10   single    1.358  0.020  1.358
 RAR  C10  C13   aromatic  1.394  0.020  1.394
 RAR  C12  O11   single    1.424  0.020  1.424
 RAR  C12  H12   single    0.970  0.020  1.090
 RAR  C12  H12A  single    0.970  0.020  1.090
 RAR  C12  H12B  single    0.970  0.020  1.090
 RAR  C14  C13   single    1.460  0.020  1.460
 RAR  C13  C31   aromatic  1.403  0.020  1.403
 RAR  C15  C14   double    1.338  0.020  1.338
 RAR  C14  H14   single    0.930  0.020  1.080
 RAR  C16  C15   single    1.477  0.020  1.477
 RAR  C15  H15   single    0.930  0.020  1.080
 RAR  O30  C16   double    1.222  0.020  1.222
 RAR  C16  N17   single    1.374  0.020  1.374
 RAR  C20  N17   single    1.464  0.020  1.464
 RAR  N17  N18   single    1.359  0.020  1.359
 RAR  N18  C19   double    1.277  0.020  1.277
 RAR  C19  C25   single    1.451  0.020  1.451
 RAR  C19  H19   single    0.930  0.020  1.080
 RAR  C21  C20   single    1.535  0.020  1.535
 RAR  C20  C24   single    1.502  0.020  1.502
 RAR  C20  H20   single    0.970  0.020  1.090
 RAR  C22  C21   single    1.523  0.020  1.523
 RAR  C21  H21   single    0.970  0.020  1.090
 RAR  C21  H21A  single    0.970  0.020  1.090
 RAR  C23  C22   single    1.523  0.020  1.523
 RAR  C22  H22   single    0.970  0.020  1.090
 RAR  C22  H22A  single    0.970  0.020  1.090
 RAR  C23  H23   single    0.970  0.020  1.090
 RAR  C23  H23A  single    0.970  0.020  1.090
 RAR  C23  H23B  single    0.970  0.020  1.090
 RAR  C24  C29   aromatic  1.386  0.020  1.386
 RAR  C24  C25   aromatic  1.393  0.020  1.393
 RAR  C25  C26   aromatic  1.393  0.020  1.393
 RAR  C26  C27   aromatic  1.386  0.020  1.386
 RAR  C26  H26   single    0.930  0.020  1.080
 RAR  C28  C27   aromatic  1.391  0.020  1.391
 RAR  C27  H27   single    0.930  0.020  1.080
 RAR  C29  C28   aromatic  1.390  0.020  1.390
 RAR  C28  H28   single    0.930  0.020  1.080
 RAR  C29  H29   single    0.930  0.020  1.080
 RAR  C31  H31   single    0.930  0.020  1.080
 RAR  N33  C32   aromatic  1.331  0.020  1.331
 RAR  C32  H32   single    0.930  0.020  1.080
 RAR  N33  C34   aromatic  1.333  0.020  1.333
 RAR  N35  C34   single    1.354  0.020  1.354
 RAR  C34  N36   aromatic  1.333  0.020  1.333
 RAR  N35  HN35  single    0.890  0.020  1.040
 RAR  N35  HN3A  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
 RAR  HN0A  N01  HN01  116.00  3.000
 RAR  HN0A  N01  C02   117.98  3.000
 RAR  HN01  N01  C02   120.63  3.000
 RAR  N36   C02  C03   121.55  3.000
 RAR  N36   C02  N01   116.98  3.000
 RAR  C03   C02  N01   121.45  3.000
 RAR  C32   C03  C04   122.56  3.000
 RAR  C04   C03  C02   122.85  3.000
 RAR  C32   C03  C02   114.59  3.000
 RAR  H04A  C04  H04   105.80  3.000
 RAR  H04A  C04  C05   108.94  3.000
 RAR  H04   C04  C05   108.77  3.000
 RAR  H04A  C04  C03   110.58  3.000
 RAR  H04   C04  C03   108.31  3.000
 RAR  C05   C04  C03   114.09  3.000
 RAR  C31   C05  C06   119.48  3.000
 RAR  C31   C05  C04   120.77  3.000
 RAR  C06   C05  C04   119.75  3.000
 RAR  H06   C06  C07   120.74  3.000
 RAR  H06   C06  C05   118.72  3.000
 RAR  C07   C06  C05   120.54  3.000
 RAR  C10   C07  O08   115.64  3.000
 RAR  C10   C07  C06   119.60  3.000
 RAR  O08   C07  C06   124.75  3.000
 RAR  C09   O08  C07   118.40  3.000
 RAR  H09B  C09  H09A  108.81  3.000
 RAR  H09B  C09  H09   108.84  3.000
 RAR  H09A  C09  H09   108.88  3.000
 RAR  H09B  C09  O08   106.44  3.000
 RAR  H09A  C09  O08   111.95  3.000
 RAR  H09   C09  O08   111.82  3.000
 RAR  C13   C10  O11   120.78  3.000
 RAR  C13   C10  C07   120.34  3.000
 RAR  O11   C10  C07   118.87  3.000
 RAR  C12   O11  C10   114.58  3.000
 RAR  H12B  C12  H12A  108.89  3.000
 RAR  H12B  C12  H12   108.89  3.000
 RAR  H12A  C12  H12   108.83  3.000
 RAR  H12B  C12  O11   107.04  3.000
 RAR  H12A  C12  O11   111.30  3.000
 RAR  H12   C12  O11   111.81  3.000
 RAR  C31   C13  C14   122.23  3.000
 RAR  C31   C13  C10   118.80  3.000
 RAR  C14   C13  C10   118.96  3.000
 RAR  H14   C14  C15   118.17  3.000
 RAR  H14   C14  C13   116.08  3.000
 RAR  C15   C14  C13   125.75  3.000
 RAR  H15   C15  C16   118.52  3.000
 RAR  H15   C15  C14   122.09  3.000
 RAR  C16   C15  C14   119.38  3.000
 RAR  O30   C16  N17   120.38  3.000
 RAR  N17   C16  C15   116.95  3.000
 RAR  O30   C16  C15   122.66  3.000
 RAR  C20   N17  N18   120.37  3.000
 RAR  N18   N17  C16   118.52  3.000
 RAR  C20   N17  C16   120.82  3.000
 RAR  C19   N18  N17   117.52  3.000
 RAR  H19   C19  C25   119.80  3.000
 RAR  H19   C19  N18   115.84  3.000
 RAR  C25   C19  N18   124.17  3.000
 RAR  H20   C20  C24   110.22  3.000
 RAR  H20   C20  C21   109.25  3.000
 RAR  C24   C20  C21   109.88  3.000
 RAR  H20   C20  N17   107.13  3.000
 RAR  C24   C20  N17   108.64  3.000
 RAR  C21   C20  N17   111.68  3.000
 RAR  H21A  C21  H21   106.00  3.000
 RAR  H21A  C21  C22   109.32  3.000
 RAR  H21   C21  C22   109.75  3.000
 RAR  H21A  C21  C20   106.65  3.000
 RAR  H21   C21  C20   109.54  3.000
 RAR  C22   C21  C20   115.15  3.000
 RAR  H22A  C22  H22   106.59  3.000
 RAR  H22A  C22  C23   109.09  3.000
 RAR  H22   C22  C23   109.64  3.000
 RAR  H22A  C22  C21   110.13  3.000
 RAR  H22   C22  C21   109.70  3.000
 RAR  C23   C22  C21   111.57  3.000
 RAR  H23B  C23  H23A  107.55  3.000
 RAR  H23B  C23  H23   107.63  3.000
 RAR  H23A  C23  H23   107.60  3.000
 RAR  H23B  C23  C22   111.20  3.000
 RAR  H23A  C23  C22   111.30  3.000
 RAR  H23   C23  C22   111.37  3.000
 RAR  C29   C24  C25   119.80  3.000
 RAR  C25   C24  C20   116.94  3.000
 RAR  C29   C24  C20   123.10  3.000
 RAR  C26   C25  C24   120.37  3.000
 RAR  C26   C25  C19   122.23  3.000
 RAR  C24   C25  C19   117.25  3.000
 RAR  H26   C26  C27   120.43  3.000
 RAR  H26   C26  C25   119.92  3.000
 RAR  C27   C26  C25   119.65  3.000
 RAR  H27   C27  C28   120.02  3.000
 RAR  H27   C27  C26   120.05  3.000
 RAR  C28   C27  C26   119.93  3.000
 RAR  H28   C28  C29   119.69  3.000
 RAR  H28   C28  C27   119.87  3.000
 RAR  C29   C28  C27   120.44  3.000
 RAR  H29   C29  C28   120.06  3.000
 RAR  H29   C29  C24   120.13  3.000
 RAR  C28   C29  C24   119.81  3.000
 RAR  H31   C31  C13   119.74  3.000
 RAR  H31   C31  C05   119.03  3.000
 RAR  C13   C31  C05   121.22  3.000
 RAR  H32   C32  N33   115.94  3.000
 RAR  H32   C32  C03   119.05  3.000
 RAR  N33   C32  C03   125.01  3.000
 RAR  C34   N33  C32   115.17  3.000
 RAR  N36   C34  N35   116.79  3.000
 RAR  N36   C34  N33   126.03  3.000
 RAR  N35   C34  N33   117.16  3.000
 RAR  HN3A  N35  HN35  116.28  3.000
 RAR  HN3A  N35  C34   118.17  3.000
 RAR  HN35  N35  C34   117.77  3.000
 RAR  C34   N36  C02   117.64  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
 RAR  CONST_01  N33   C32  C03  C02     0.00   0.0  0
 RAR  CONST_02  N33   C34  N36  C02     0.00   0.0  0
 RAR  CONST_03  C34   N36  C02  C03     0.00   0.0  0
 RAR  CONST_04  C34   N33  C32  C03     0.00   0.0  0
 RAR  CONST_05  C10   C07  C06  C05     0.00   0.0  0
 RAR  CONST_06  C10   C13  C31  C05     0.00   0.0  0
 RAR  CONST_07  C13   C31  C05  C06     0.00   0.0  0
 RAR  CONST_08  C13   C10  C07  C06     0.00   0.0  0
 RAR  CONST_09  C31   C05  C06  C07     0.00   0.0  0
 RAR  CONST_10  C31   C13  C10  C07     0.00   0.0  0
 RAR  CONST_11  C27   C28  C29  C24     0.00   0.0  0
 RAR  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 RAR  CONST_13  C28   C29  C24  C25     0.00   0.0  0
 RAR  CONST_14  C28   C27  C26  C25     0.00   0.0  0
 RAR  CONST_15  C29   C24  C25  C26     0.00   0.0  0
 RAR  CONST_16  C29   C28  C27  C26     0.00   0.0  0
 RAR  CONST_17  N36   C02  C03  C32     0.00   0.0  0
 RAR  CONST_18  N36   C34  N33  C32     0.00   0.0  0
 RAR  CONST_19  C32   C03  C02  N01   180.00   0.0  0
 RAR  CONST_20  C34   N36  C02  N01   180.00   0.0  0
 RAR  CONST_21  N35   C34  N36  C02   180.00   0.0  0
 RAR  CONST_22  N36   C02  C03  C04   180.00   0.0  0
 RAR  CONST_23  N33   C32  C03  C04   180.00   0.0  0
 RAR  CONST_24  C07   C06  C05  C04   180.00   0.0  0
 RAR  CONST_25  C13   C31  C05  C04   180.00   0.0  0
 RAR  CONST_26  O08   C07  C06  C05   180.00   0.0  0
 RAR  CONST_27  C14   C13  C31  C05   180.00   0.0  0
 RAR  CONST_28  O11   C10  C07  C06   180.00   0.0  0
 RAR  CONST_29  C14   C13  C10  C07   180.00   0.0  0
 RAR  CONST_30  C13   C10  C07  O08   180.00   0.0  0
 RAR  CONST_31  C31   C13  C10  O11   180.00   0.0  0
 RAR  CONST_32  N35   C34  N33  C32   180.00   0.0  0
 RAR  CONST_33  H32   C32  C03  C02   180.00   0.0  0
 RAR  CONST_34  H31   C31  C05  C06   180.00   0.0  0
 RAR  CONST_35  H06   C06  C07  C10   180.00   0.0  0
 RAR  CONST_36  H26   C26  C25  C19     0.00   0.0  0
 RAR  CONST_37  H29   C29  C24  C20     0.00   0.0  0
 RAR  CONST_38  H28   C28  C29  C24   180.00   0.0  0
 RAR  CONST_39  H27   C27  C26  C25   180.00   0.0  0
 RAR  CONST_40  C20   N17  C16  C15   180.00   0.0  0
 RAR  CONST_41  N18   N17  C16  C15     0.00   0.0  0
 RAR  CONST_42  O30   C16  N17  N18   180.00   0.0  0
 RAR  CONST_43  O30   C16  N17  C20     0.00   0.0  0
 RAR  CONST_45  HN0A  N01  C02  C03   180.00   0.0  0
 RAR  CONST_47  HN3A  N35  C34  N33   180.00   0.0  0
 RAR  CONST_48  C16   C15  C14  C13   180.00   0.0  0
 RAR  CONST_49  H15   C15  C14  C13     0.00   0.0  0
 RAR  CONST_50  H14   C14  C15  C16     0.00   0.0  0
 RAR  Var_01    C25   C19  N18  N17    -4.78  30.0  1
 RAR  Var_02    C24   C25  C19  N18    12.80  30.0  1
 RAR  Var_03    C20   N17  N18  C19   -26.56  30.0  1
 RAR  Var_04    C05   C04  C03  C02    64.85  30.0  2
 RAR  Var_05    C06   C05  C04  C03    47.99  30.0  2
 RAR  Var_06    C10   C07  O08  C09   178.34  30.0  2
 RAR  Var_07    C15   C14  C13  C10   170.31  30.0  2
 RAR  Var_08    C13   C10  O11  C12   -94.12  30.0  2
 RAR  Var_09    N17   C16  C15  C14  -176.09  30.0  1
 RAR  Var_10    C23   C22  C21  C20  -176.07  30.0  2
 RAR  Var_11    H09   C09  O08  C07   -60.89  30.0  3
 RAR  Var_12    H12   C12  O11  C10   -63.06  30.0  3
 RAR  Var_13    H23   C23  C22  C21  -178.33  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
 RAR  chir_01  C20  N17  C21  C24  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
 RAR  plan-1  N01   0.020
 RAR  plan-1  C02   0.020
 RAR  plan-1  C03   0.020
 RAR  plan-1  C04   0.020
 RAR  plan-1  C32   0.020
 RAR  plan-1  N33   0.020
 RAR  plan-1  C34   0.020
 RAR  plan-1  N35   0.020
 RAR  plan-1  N36   0.020
 RAR  plan-1  H32   0.020
 RAR  plan-2  C13   0.020
 RAR  plan-2  C14   0.020
 RAR  plan-2  C15   0.020
 RAR  plan-2  C16   0.020
 RAR  plan-2  H14   0.020
 RAR  plan-2  H15   0.020
 RAR  plan-3  C04   0.020
 RAR  plan-3  C05   0.020
 RAR  plan-3  C06   0.020
 RAR  plan-3  C07   0.020
 RAR  plan-3  O08   0.020
 RAR  plan-3  C10   0.020
 RAR  plan-3  O11   0.020
 RAR  plan-3  C13   0.020
 RAR  plan-3  C14   0.020
 RAR  plan-3  C31   0.020
 RAR  plan-3  H06   0.020
 RAR  plan-3  H31   0.020
 RAR  plan-4  C19   0.020
 RAR  plan-4  C20   0.020
 RAR  plan-4  C24   0.020
 RAR  plan-4  C25   0.020
 RAR  plan-4  C26   0.020
 RAR  plan-4  C27   0.020
 RAR  plan-4  C28   0.020
 RAR  plan-4  C29   0.020
 RAR  plan-4  H26   0.020
 RAR  plan-4  H27   0.020
 RAR  plan-4  H28   0.020
 RAR  plan-4  H29   0.020
 RAR  plan-5  C15   0.020
 RAR  plan-5  C16   0.020
 RAR  plan-5  N17   0.020
 RAR  plan-5  N18   0.020
 RAR  plan-5  C20   0.020
 RAR  plan-5  O30   0.020
 RAR  plan-6  N01   0.020
 RAR  plan-6  C02   0.020
 RAR  plan-6  HN01  0.020
 RAR  plan-6  HN0A  0.020
 RAR  plan-7  C34   0.020
 RAR  plan-7  N35   0.020
 RAR  plan-7  HN35  0.020
 RAR  plan-7  HN3A  0.020

