# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 04:06:09 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: 3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+](C)(CC)CCC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
#
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
 PRM  PRM  3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium  ligand  65  31  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PRM
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
 PRM  C16   C  CR16  0  -0.342  -4.5657   0.7504  -0.4991
 PRM  C17   C  CR66  0   0.310  -3.1977   0.7234  -0.1604
 PRM  C18   C  CR66  0  -0.035  -2.5958  -0.5443  -0.0039
 PRM  C19   C  CR16  0  -0.406  -3.3362  -1.7306  -0.1913
 PRM  C20   C  CR6   0   0.345  -4.6737  -1.6812  -0.5274
 PRM  C21   C  CR16  0  -0.273  -5.2737  -0.4030  -0.6742
 PRM  C22   C  CR6   0   0.383  -1.2312  -0.6057   0.3605
 PRM  N23   N  NR6   1  -0.561  -0.5175   0.4972   0.5623
 PRM  C24   C  CR66  0   0.365  -1.0485   1.7753   0.3812
 PRM  C25   C  CR66  0   0.017  -2.4053   1.8924   0.0235
 PRM  C26   C  CR16  0  -0.415  -0.2499   2.9094   0.5543
 PRM  C27   C  CR6   0   0.365  -0.7766   4.1832   0.3790
 PRM  C28   C  CR16  0  -0.299  -2.1429   4.3053   0.0294
 PRM  C29   C  CR16  0  -0.348  -2.9172   3.1973  -0.1385
 PRM  C30   C  CR6   0  -0.124  -0.5787  -1.9276   0.5146
 PRM  C31   C  CR16  0  -0.250   0.0429  -2.5161  -0.5822
 PRM  C32   C  CR16  0  -0.243   0.6400  -3.7617  -0.4481
 PRM  C33   C  CR16  0  -0.241   0.6077  -4.4210   0.7729
 PRM  C34   C  CR16  0  -0.241  -0.0290  -3.8389   1.8613
 PRM  C35   C  CR16  0  -0.231  -0.6273  -2.5940   1.7356
 PRM  N36   N  NH2   0  -0.860  -5.4125  -2.8044  -0.7650
 PRM  N37   N  NH2   0  -0.858  -0.0042   5.2901   0.4962
 PRM  C41   C  CH2   0  -0.372   0.8852   0.3817   0.9911
 PRM  C42   C  CH2   0  -0.502   1.8567   0.4792  -0.1791
 PRM  C43   C  CH2   0  -0.329   3.2643   0.4307   0.3888
 PRM  N44   N  NT    1  -0.394   4.3657   0.3655  -0.6304
 PRM  C44   C  CH2   0  -0.331   5.6605   0.3039   0.1509
 PRM  C45   C  CH3   0  -0.705   6.9185   0.1768  -0.6782
 PRM  C46   C  CH3   0  -0.565   4.3451   1.5963  -1.4682
 PRM  C47   C  CH2   0  -0.347   4.2173  -0.8283  -1.5384
 PRM  C48   C  CH3   0  -0.698   4.1921  -2.1654  -0.8338
 PRM  H16   H  HCR6  0   0.274  -5.0838   1.6898  -0.6277
 PRM  H19   H  HCR6  0   0.274  -2.8553  -2.6907  -0.0640
 PRM  H21   H  HCR6  0   0.288  -6.3241  -0.3431  -0.9324
 PRM  H26   H  HCR6  0   0.286   0.7935   2.8350   0.8183
 PRM  H28   H  HCR6  0   0.283  -2.5730   5.2893  -0.1079
 PRM  H29   H  HCR6  0   0.274  -3.9552   3.3375  -0.4029
 PRM  H31   H  HCR6  0   0.283   0.0497  -2.0126  -1.5409
 PRM  H32   H  HCR6  0   0.273   1.1281  -4.2142  -1.3009
 PRM  H33   H  HCR6  0   0.271   1.0744  -5.3915   0.8762
 PRM  H34   H  HCR6  0   0.272  -0.0607  -4.3543   2.8118
 PRM  H35   H  HCR6  0   0.278  -1.1208  -2.1373   2.5840
 PRM  H361  H  HNH2  0   0.392  -6.4117  -2.7239  -0.6740
 PRM  H362  H  HNH2  0   0.391  -5.0516  -3.6759  -0.4138
 PRM  H371  H  HNH2  0   0.398   0.8861   5.2166   0.9590
 PRM  H372  H  HNH2  0   0.399  -0.4563   6.1832   0.5939
 PRM  H411  H  HCH2  0   0.330   1.0088  -0.5669   1.5031
 PRM  H412  H  HCH2  0   0.317   1.0688   1.1472   1.7414
 PRM  H421  H  HCH2  0   0.294   1.6890   1.3972  -0.7435
 PRM  H422  H  HCH2  0   0.277   1.6741  -0.3506  -0.8623
 PRM  H431  H  HCH2  0   0.313   3.3834  -0.4333   1.0417
 PRM  H432  H  HCH2  0   0.322   3.4570   1.3169   0.9943
 PRM  H441  H  HCH2  0   0.302   5.5698  -0.5369   0.8357
 PRM  H442  H  HCH2  0   0.306   5.6876   1.2138   0.7490
 PRM  H451  H  HCH3  0   0.251   6.9715  -0.7560  -1.2364
 PRM  H452  H  HCH3  0   0.258   7.0673   1.0075  -1.3659
 PRM  H453  H  HCH3  0   0.280   7.7576   0.1818   0.0160
 PRM  H461  H  HCH3  0   0.302   5.1593   1.5623  -2.1841
 PRM  H462  H  HCH3  0   0.300   3.4078   1.6528  -2.0128
 PRM  H463  H  HCH3  0   0.297   4.4508   2.4670  -0.8259
 PRM  H471  H  HCH2  0   0.304   3.3073  -0.6782  -2.1164
 PRM  H472  H  HCH2  0   0.312   5.0421  -0.7810  -2.2459
 PRM  H481  H  HCH3  0   0.281   4.0580  -2.9320  -1.5956
 PRM  H482  H  HCH3  0   0.258   5.1213  -2.3874  -0.3115
 PRM  H483  H  HCH3  0   0.245   3.3663  -2.2671  -0.1308

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
 PRM  C16  C17   aromatic  1.410  0.020  1.410
 PRM  C16  C21   aromatic  1.365  0.020  1.365
 PRM  C16  H16   single    0.930  0.020  1.080
 PRM  C17  C18   aromatic  1.412  0.020  1.412
 PRM  C17  C25   aromatic  1.424  0.020  1.424
 PRM  C18  C19   aromatic  1.411  0.020  1.411
 PRM  C18  C22   aromatic  1.414  0.020  1.414
 PRM  C19  C20   aromatic  1.380  0.020  1.380
 PRM  C19  H19   single    0.930  0.020  1.080
 PRM  C20  C21   aromatic  1.420  0.020  1.420
 PRM  C20  N36   single    1.365  0.020  1.365
 PRM  C21  H21   single    0.930  0.020  1.080
 PRM  C22  N23   aromatic  1.329  0.020  1.329
 PRM  C22  C30   single    1.482  0.020  1.482
 PRM  N23  C24   aromatic  1.396  0.020  1.396
 PRM  N23  C41   single    1.471  0.020  1.471
 PRM  C24  C25   aromatic  1.408  0.020  1.408
 PRM  C24  C26   aromatic  1.398  0.020  1.398
 PRM  C25  C29   aromatic  1.411  0.020  1.411
 PRM  C26  C27   aromatic  1.389  0.020  1.389
 PRM  C26  H26   single    0.930  0.020  1.080
 PRM  C27  C28   aromatic  1.416  0.020  1.416
 PRM  C27  N37   single    1.355  0.020  1.355
 PRM  C28  C29   aromatic  1.362  0.020  1.362
 PRM  C28  H28   single    0.930  0.020  1.080
 PRM  C29  H29   single    0.930  0.020  1.080
 PRM  C30  C31   aromatic  1.391  0.020  1.391
 PRM  C30  C35   aromatic  1.392  0.020  1.392
 PRM  C31  C32   aromatic  1.388  0.020  1.388
 PRM  C31  H31   single    0.930  0.020  1.080
 PRM  C32  C33   aromatic  1.388  0.020  1.388
 PRM  C32  H32   single    0.930  0.020  1.080
 PRM  C33  C34   aromatic  1.389  0.020  1.389
 PRM  C33  H33   single    0.930  0.020  1.080
 PRM  C34  C35   aromatic  1.387  0.020  1.387
 PRM  C34  H34   single    0.930  0.020  1.080
 PRM  C35  H35   single    0.930  0.020  1.080
 PRM  N36  H361  single    0.890  0.020  1.040
 PRM  N36  H362  single    0.890  0.020  1.040
 PRM  N37  H371  single    0.890  0.020  1.040
 PRM  N37  H372  single    0.890  0.020  1.040
 PRM  C41  C42   single    1.524  0.020  1.524
 PRM  C41  H411  single    0.970  0.020  1.090
 PRM  C41  H412  single    0.970  0.020  1.090
 PRM  C42  C43   single    1.519  0.020  1.519
 PRM  C42  H421  single    0.970  0.020  1.090
 PRM  C42  H422  single    0.970  0.020  1.090
 PRM  C43  N44   single    1.502  0.020  1.502
 PRM  C43  H431  single    0.970  0.020  1.090
 PRM  C43  H432  single    0.970  0.020  1.090
 PRM  N44  C44   single    1.514  0.020  1.514
 PRM  N44  C46   single    1.489  0.020  1.489
 PRM  N44  C47   single    1.507  0.020  1.507
 PRM  C44  C45   single    1.512  0.020  1.512
 PRM  C44  H441  single    0.970  0.020  1.090
 PRM  C44  H442  single    0.970  0.020  1.090
 PRM  C45  H451  single    0.970  0.020  1.090
 PRM  C45  H452  single    0.970  0.020  1.090
 PRM  C45  H453  single    0.970  0.020  1.090
 PRM  C46  H461  single    0.970  0.020  1.090
 PRM  C46  H462  single    0.970  0.020  1.090
 PRM  C46  H463  single    0.970  0.020  1.090
 PRM  C47  C48   single    1.512  0.020  1.512
 PRM  C47  H471  single    0.970  0.020  1.090
 PRM  C47  H472  single    0.970  0.020  1.090
 PRM  C48  H481  single    0.970  0.020  1.090
 PRM  C48  H482  single    0.970  0.020  1.090
 PRM  C48  H483  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
 PRM  H16   C16  C21   118.09  3.000
 PRM  H16   C16  C17   120.70  3.000
 PRM  C21   C16  C17   121.21  3.000
 PRM  C25   C17  C18   119.04  3.000
 PRM  C25   C17  C16   123.73  3.000
 PRM  C18   C17  C16   117.23  3.000
 PRM  C22   C18  C19   120.28  3.000
 PRM  C22   C18  C17   118.63  3.000
 PRM  C19   C18  C17   121.09  3.000
 PRM  H19   C19  C20   119.44  3.000
 PRM  H19   C19  C18   119.84  3.000
 PRM  C20   C19  C18   120.73  3.000
 PRM  N36   C20  C21   119.60  3.000
 PRM  N36   C20  C19   122.52  3.000
 PRM  C21   C20  C19   117.84  3.000
 PRM  H21   C21  C20   118.96  3.000
 PRM  H21   C21  C16   119.13  3.000
 PRM  C20   C21  C16   121.90  3.000
 PRM  C30   C22  N23   119.20  3.000
 PRM  C30   C22  C18   119.38  3.000
 PRM  N23   C22  C18   121.42  3.000
 PRM  C41   N23  C24   118.18  3.000
 PRM  C41   N23  C22   119.41  3.000
 PRM  C24   N23  C22   122.41  3.000
 PRM  C26   C24  C25   120.96  3.000
 PRM  C26   C24  N23   120.63  3.000
 PRM  C25   C24  N23   118.40  3.000
 PRM  C29   C25  C24   117.11  3.000
 PRM  C29   C25  C17   122.85  3.000
 PRM  C24   C25  C17   120.04  3.000
 PRM  H26   C26  C27   117.44  3.000
 PRM  H26   C26  C24   121.79  3.000
 PRM  C27   C26  C24   120.77  3.000
 PRM  N37   C27  C28   120.07  3.000
 PRM  N37   C27  C26   121.46  3.000
 PRM  C28   C27  C26   118.43  3.000
 PRM  H28   C28  C29   119.85  3.000
 PRM  H28   C28  C27   119.55  3.000
 PRM  C29   C28  C27   120.59  3.000
 PRM  H29   C29  C28   118.09  3.000
 PRM  H29   C29  C25   119.78  3.000
 PRM  C28   C29  C25   122.13  3.000
 PRM  C35   C30  C31   120.31  3.000
 PRM  C35   C30  C22   120.19  3.000
 PRM  C31   C30  C22   119.47  3.000
 PRM  H31   C31  C32   120.01  3.000
 PRM  H31   C31  C30   120.27  3.000
 PRM  C32   C31  C30   119.71  3.000
 PRM  H32   C32  C33   120.35  3.000
 PRM  H32   C32  C31   119.56  3.000
 PRM  C33   C32  C31   120.09  3.000
 PRM  H33   C33  C34   119.93  3.000
 PRM  H33   C33  C32   120.01  3.000
 PRM  C34   C33  C32   120.07  3.000
 PRM  H34   C34  C35   119.65  3.000
 PRM  H34   C34  C33   120.16  3.000
 PRM  C35   C34  C33   120.19  3.000
 PRM  H35   C35  C34   120.28  3.000
 PRM  H35   C35  C30   120.10  3.000
 PRM  C34   C35  C30   119.62  3.000
 PRM  H362  N36  H361  113.18  3.000
 PRM  H362  N36  C20   117.23  3.000
 PRM  H361  N36  C20   117.11  3.000
 PRM  H372  N37  H371  114.70  3.000
 PRM  H372  N37  C27   118.53  3.000
 PRM  H371  N37  C27   118.98  3.000
 PRM  H412  C41  H411  105.70  3.000
 PRM  H412  C41  C42   112.16  3.000
 PRM  H411  C41  C42   110.22  3.000
 PRM  H412  C41  N23   107.86  3.000
 PRM  H411  C41  N23   108.34  3.000
 PRM  C42   C41  N23   112.26  3.000
 PRM  H422  C42  H421  106.89  3.000
 PRM  H422  C42  C43   111.42  3.000
 PRM  H421  C42  C43   111.28  3.000
 PRM  H422  C42  C41   109.01  3.000
 PRM  H421  C42  C41   110.68  3.000
 PRM  C43   C42  C41   107.56  3.000
 PRM  H432  C43  H431  107.00  3.000
 PRM  H432  C43  N44   106.41  3.000
 PRM  H431  C43  N44   106.99  3.000
 PRM  H432  C43  C42   110.21  3.000
 PRM  H431  C43  C42   110.53  3.000
 PRM  N44   C43  C42   115.30  3.000
 PRM  C47   N44  C46   108.32  3.000
 PRM  C47   N44  C44   111.29  3.000
 PRM  C46   N44  C44   109.63  3.000
 PRM  C47   N44  C43   111.77  3.000
 PRM  C46   N44  C43   109.62  3.000
 PRM  C44   N44  C43   106.19  3.000
 PRM  H442  C44  H441  107.58  3.000
 PRM  H442  C44  C45   110.52  3.000
 PRM  H441  C44  C45   110.46  3.000
 PRM  H442  C44  N44   105.71  3.000
 PRM  H441  C44  N44   106.55  3.000
 PRM  C45   C44  N44   115.60  3.000
 PRM  H453  C45  H452  107.09  3.000
 PRM  H453  C45  H451  107.05  3.000
 PRM  H452  C45  H451  108.87  3.000
 PRM  H453  C45  C44   106.93  3.000
 PRM  H452  C45  C44   113.33  3.000
 PRM  H451  C45  C44   113.19  3.000
 PRM  H463  C46  H462  109.80  3.000
 PRM  H463  C46  H461  110.01  3.000
 PRM  H462  C46  H461  108.59  3.000
 PRM  H463  C46  N44   109.16  3.000
 PRM  H462  C46  N44   109.71  3.000
 PRM  H461  C46  N44   109.57  3.000
 PRM  H472  C47  H471  106.41  3.000
 PRM  H472  C47  C48   110.75  3.000
 PRM  H471  C47  C48   110.83  3.000
 PRM  H472  C47  N44   106.43  3.000
 PRM  H471  C47  N44   107.04  3.000
 PRM  C48   C47  N44   114.92  3.000
 PRM  H483  C48  H482  108.56  3.000
 PRM  H483  C48  H481  107.00  3.000
 PRM  H482  C48  H481  107.28  3.000
 PRM  H483  C48  C47   113.33  3.000
 PRM  H482  C48  C47   112.94  3.000
 PRM  H481  C48  C47   107.38  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
 PRM  CONST_01  C19   C18  C17  C16     0.00   0.0  0
 PRM  CONST_02  C22   C18  C17  C16   180.00   0.0  0
 PRM  CONST_03  C24   C25  C17  C16   180.00   0.0  0
 PRM  CONST_04  C29   C25  C17  C16     0.00   0.0  0
 PRM  CONST_05  C19   C20  C21  C16     0.00   0.0  0
 PRM  CONST_06  C20   C21  C16  C17     0.00   0.0  0
 PRM  CONST_07  C20   C19  C18  C17     0.00   0.0  0
 PRM  CONST_08  N23   C22  C18  C17     0.00   0.0  0
 PRM  CONST_09  C30   C22  C18  C17   180.00   0.0  0
 PRM  CONST_10  N23   C24  C25  C17     0.00   0.0  0
 PRM  CONST_11  C26   C24  C25  C17   180.00   0.0  0
 PRM  CONST_12  C28   C29  C25  C17   180.00   0.0  0
 PRM  CONST_13  C21   C16  C17  C18     0.00   0.0  0
 PRM  CONST_14  C24   C25  C17  C18     0.00   0.0  0
 PRM  CONST_15  C29   C25  C17  C18   180.00   0.0  0
 PRM  CONST_16  C21   C20  C19  C18     0.00   0.0  0
 PRM  CONST_17  C24   N23  C22  C18     0.00   0.0  0
 PRM  CONST_20  C25   C17  C18  C19   180.00   0.0  0
 PRM  CONST_21  N23   C22  C18  C19   180.00   0.0  0
 PRM  CONST_22  C30   C22  C18  C19     0.00   0.0  0
 PRM  CONST_23  C22   C18  C19  C20   180.00   0.0  0
 PRM  CONST_24  C25   C17  C16  C21   180.00   0.0  0
 PRM  CONST_25  C25   C17  C18  C22     0.00   0.0  0
 PRM  CONST_26  C25   C24  N23  C22     0.00   0.0  0
 PRM  CONST_27  C26   C24  N23  C22   180.00   0.0  0
 PRM  CONST_28  C32   C31  C30  C22   180.00   0.0  0
 PRM  CONST_29  C34   C35  C30  C22   180.00   0.0  0
 PRM  CONST_32  C29   C25  C24  N23   180.00   0.0  0
 PRM  CONST_33  C27   C26  C24  N23   180.00   0.0  0
 PRM  CONST_34  C30   C22  N23  C24   180.00   0.0  0
 PRM  CONST_35  C28   C29  C25  C24     0.00   0.0  0
 PRM  CONST_36  C28   C27  C26  C24     0.00   0.0  0
 PRM  CONST_37  C27   C26  C24  C25     0.00   0.0  0
 PRM  CONST_38  C27   C28  C29  C25     0.00   0.0  0
 PRM  CONST_39  C29   C25  C24  C26     0.00   0.0  0
 PRM  CONST_40  C29   C28  C27  C26     0.00   0.0  0
 PRM  CONST_41  C33   C32  C31  C30     0.00   0.0  0
 PRM  CONST_42  C33   C34  C35  C30     0.00   0.0  0
 PRM  CONST_43  C34   C35  C30  C31     0.00   0.0  0
 PRM  CONST_44  C34   C33  C32  C31     0.00   0.0  0
 PRM  CONST_45  C35   C30  C31  C32     0.00   0.0  0
 PRM  CONST_46  C35   C34  C33  C32     0.00   0.0  0
 PRM  CONST_47  N36   C20  C21  C16   180.00   0.0  0
 PRM  CONST_48  N36   C20  C19  C18   180.00   0.0  0
 PRM  CONST_49  C41   N23  C22  C18   180.00   0.0  0
 PRM  CONST_50  N37   C27  C26  C24   180.00   0.0  0
 PRM  CONST_51  C41   N23  C24  C25   180.00   0.0  0
 PRM  CONST_52  C41   N23  C24  C26     0.00   0.0  0
 PRM  CONST_53  N37   C27  C28  C29   180.00   0.0  0
 PRM  CONST_54  C41   N23  C22  C30     0.00   0.0  0
 PRM  CONST_55  H21   C21  C16  C17   180.00   0.0  0
 PRM  CONST_56  H19   C19  C18  C17   180.00   0.0  0
 PRM  CONST_57  H29   C29  C25  C17     0.00   0.0  0
 PRM  CONST_58  H16   C16  C17  C18   180.00   0.0  0
 PRM  CONST_59  H31   C31  C30  C22     0.00   0.0  0
 PRM  CONST_60  H35   C35  C30  C22     0.00   0.0  0
 PRM  CONST_61  H26   C26  C24  N23     0.00   0.0  0
 PRM  CONST_62  H28   C28  C29  C25   180.00   0.0  0
 PRM  CONST_63  H32   C32  C31  C30   180.00   0.0  0
 PRM  CONST_64  H34   C34  C35  C30   180.00   0.0  0
 PRM  CONST_65  H33   C33  C32  C31   180.00   0.0  0
 PRM  Var_01    C42   C41  N23  C22    96.60  30.0  2
 PRM  Var_02    C43   C42  C41  N23   176.70  30.0  3
 PRM  Var_03    N44   C43  C42  C41   173.68  30.0  3
 PRM  Var_04    C44   N44  C43  C42  -179.14  30.0  3
 PRM  Var_05    C45   C44  N44  C43   177.69  30.0  3
 PRM  Var_06    C48   C47  N44  C43   -57.99  30.0  3
 PRM  Var_07    H461  C46  N44  C43   178.29  30.0  3
 PRM  Var_08    H451  C45  C44  N44   -64.39  30.0  3
 PRM  Var_09    H481  C48  C47  N44   178.68  30.0  3

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
 PRM  plan-1  C22   0.020
 PRM  plan-1  C30   0.020
 PRM  plan-1  C31   0.020
 PRM  plan-1  C32   0.020
 PRM  plan-1  C33   0.020
 PRM  plan-1  C34   0.020
 PRM  plan-1  C35   0.020
 PRM  plan-1  H31   0.020
 PRM  plan-1  H32   0.020
 PRM  plan-1  H33   0.020
 PRM  plan-1  H34   0.020
 PRM  plan-1  H35   0.020
 PRM  plan-2  C16   0.020
 PRM  plan-2  C17   0.020
 PRM  plan-2  C18   0.020
 PRM  plan-2  C19   0.020
 PRM  plan-2  C20   0.020
 PRM  plan-2  C21   0.020
 PRM  plan-2  C22   0.020
 PRM  plan-2  N23   0.020
 PRM  plan-2  C24   0.020
 PRM  plan-2  C25   0.020
 PRM  plan-2  C26   0.020
 PRM  plan-2  C27   0.020
 PRM  plan-2  C28   0.020
 PRM  plan-2  C29   0.020
 PRM  plan-2  C30   0.020
 PRM  plan-2  N36   0.020
 PRM  plan-2  N37   0.020
 PRM  plan-2  C41   0.020
 PRM  plan-2  H16   0.020
 PRM  plan-2  H19   0.020
 PRM  plan-2  H21   0.020
 PRM  plan-2  H26   0.020
 PRM  plan-2  H28   0.020
 PRM  plan-2  H29   0.020
 PRM  plan-3  C20   0.020
 PRM  plan-3  N36   0.020
 PRM  plan-3  H361  0.020
 PRM  plan-3  H362  0.020
 PRM  plan-4  C27   0.020
 PRM  plan-4  N37   0.020
 PRM  plan-4  H371  0.020
 PRM  plan-4  H372  0.020

