# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 20:54:09 2022
#   Inital geometry file: a 211 line input string
#   Ligand name: 3,3'-(3,7,12,17-tetramethyl-8,13-disulfo-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC/1=C(CCC(O)=O)\C2=C\c3[nH]c(\C=C4/N\C(=C/c5[nH]c(\C=C/1N2)c(C)c5[S](O)(=O)=O)C(=C4[S](O)(=O)=O)C)c(C)c3CCC(O)=O
#
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
 H01  H01  '3,3'-(3,7,12,17-tetramethyl-8,13-disulfo-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid'  ligand  74  46  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H01
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
 H01  N1    N  N      0  -0.822   1.8251  -1.1235  -0.1094
 H01  C11   C  C      0   0.410   1.5705  -2.4918  -0.2710
 H01  C12   C  CR5    0  -0.329   2.8109  -3.0747  -0.7681
 H01  O1    O  OS     0  -0.746   1.9569  -4.8629  -2.4120
 H01  O2    O  OS     0  -0.729   4.2855  -5.0627  -1.6509
 H01  C13   C  CR5    0   0.096   3.7645  -2.1145  -0.8359
 H01  C15   C  C      0  -0.497   3.8246   0.3069  -0.2312
 H01  C14   C  C      0   0.377   3.1694  -0.8664  -0.3710
 H01  O3    O  OS    -1  -0.744   2.4495  -5.5456  -0.0991
 H01  O4    O  OS    -1  -0.760   6.0262   4.0563  -0.0228
 H01  C21   C  C      0   0.379   3.2654   1.5844   0.1253
 H01  C22   C  CR5    0  -0.381   3.8758   2.7504   0.5640
 H01  C23   C  CR5    0   0.036   2.8834   3.7610   0.6849
 H01  C24   C  C      0   0.337   1.6813   3.1844   0.3214
 H01  C25   C  C      0  -0.515   0.3795   3.7943   0.2270
 H01  C26   C  CH3    0  -0.774   5.1796  -2.1617  -1.2923
 H01  O41   O  O      0  -0.605  -7.2338   3.1201  -0.8642
 H01  C49   C  C      0   0.416  -6.4897   2.8255  -1.8195
 H01  O42   O  OC    -1  -0.629  -6.8417   2.6245  -3.0006
 H01  C48   C  CH2    0  -0.578  -4.9827   2.6831  -1.5392
 H01  C33   C  CR5    0   0.078  -3.0809   2.8701   0.0765
 H01  C32   C  CR5    0  -0.003  -2.1155   3.8172   0.0029
 H01  C46   C  CH3    0  -0.763  -2.2695   5.2756  -0.2471
 H01  C31   C  C      0   0.382  -0.8221   3.1790   0.1891
 H01  N3    N  N      0  -0.823  -1.0595   1.8061   0.3038
 H01  C34   C  C      0   0.368  -2.4427   1.5823   0.3013
 H01  C35   C  C      0  -0.512  -3.0518   0.3876   0.4643
 H01  C41   C  C      0   0.317  -2.4276  -0.9016   0.5838
 H01  N4    N  N      0  -0.766  -1.1298  -1.1532   0.2121
 H01  C42   C  CR5    0   0.024  -2.9719  -2.0934   1.0376
 H01  C37   C  CH2    0  -0.532  -4.3582  -2.3053   1.5544
 H01  C38   C  CH2    0  -0.579  -5.2590  -2.9896   0.5284
 H01  C39   C  C      0   0.412  -6.6984  -3.2796   0.9882
 H01  O32   O  OC    -1  -0.631  -7.4218  -3.8811   0.1662
 H01  O31   O  O      0  -0.607  -7.0353  -2.8981   2.1264
 H01  C43   C  CR5    0  -0.035  -1.9752  -3.0922   0.8986
 H01  C36   C  CH3    0  -0.759  -2.1179  -4.5314   1.2694
 H01  C44   C  C      0   0.331  -0.8471  -2.4882   0.3645
 H01  C45   C  C      0  -0.490   0.3928  -3.1033  -0.0176
 H01  S1    S  S      0   1.405   2.8910  -4.7816  -1.2785
 H01  N2    N  N      0  -0.763   1.9297   1.8668   0.0161
 H01  S2    S  S      0   1.407   5.5789   3.0296   0.9372
 H01  O5    O  OS     0  -0.745   6.2778   1.7423   0.7599
 H01  O6    O  OS     0  -0.757   5.6050   3.5048   2.3327
 H01  HN1   H  H      0   0.390   1.4055  -0.6636   0.6868
 H01  H15   H  H      0   0.267   4.8894   0.2981  -0.4018
 H01  H161  H  HCH3   0   0.239   3.8857   5.6478   0.5658
 H01  H162  H  HCH3   0   0.235   2.1947   5.7642   1.0412
 H01  H163  H  HCH3   0   0.242   3.4016   5.2016   2.1890
 H01  H25   H  H      0   0.254   0.3681   4.8754   0.1837
 H01  H261  H  HCH3   0   0.250   5.3388  -1.4541  -2.1077
 H01  H262  H  HCH3   0   0.248   5.8483  -1.8656  -0.4813
 H01  H263  H  HCH3   0   0.278   5.4666  -3.1502  -1.6275
 H01  H481  H  HCH2   0   0.232  -4.6855   1.6548  -1.7709
 H01  H482  H  HCH2   0   0.229  -4.4337   3.3065  -2.2526
 H01  H471  H  HCH2   0   0.240  -4.8368   4.0645   0.1098
 H01  H472  H  HCH2   0   0.234  -5.0911   2.4127   0.5987
 H01  H461  H  HCH3   0   0.247  -1.9032   5.8645   0.5968
 H01  H462  H  HCH3   0   0.247  -1.6990   5.5890  -1.1238
 H01  H463  H  HCH3   0   0.254  -3.3100   5.5465  -0.4157
 H01  HN3   H  H      0   0.387  -0.5085   1.2928   0.9780
 H01  H35   H  H      0   0.248  -4.1337   0.3927   0.5024
 H01  HN4   H  H      0   0.395  -0.6140  -0.5505  -0.4098
 H01  H371  H  HCH2   0   0.224  -4.3226  -2.9128   2.4638
 H01  H372  H  HCH2   0   0.224  -4.7993  -1.3527   1.8546
 H01  H381  H  HCH2   0   0.226  -5.3028  -2.3774  -0.3791
 H01  H382  H  HCH2   0   0.228  -4.8024  -3.9329   0.2093
 H01  H361  H  HCH3   0   0.238  -2.5186  -5.1287   0.4465
 H01  H362  H  HCH3   0   0.239  -1.1670  -4.9782   1.5598
 H01  H363  H  HCH3   0   0.240  -2.8031  -4.6550   2.1092
 H01  H45   H  H      0   0.252   0.3689  -4.1795  -0.1023
 H01  HN2   H  H      0   0.401   1.2946   1.2998  -0.5248
 H01  C16   C  CH3    0  -0.747   3.0971   5.1640   1.1425
 H01  C47   C  CH2    0  -0.545  -4.5502   3.0364  -0.1170

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
 H01  N1   C11   single    1.401  0.020  1.401
 H01  N1   C14   single    1.393  0.020  1.393
 H01  N1   HN1   single    0.890  0.020  1.040
 H01  C11  C45   double    1.351  0.020  1.351
 H01  C11  C12   single    1.458  0.020  1.458
 H01  C12  S1    single    1.783  0.020  1.783
 H01  C12  C13   double    1.355  0.020  1.355
 H01  O1   S1    deloc     1.471  0.020  1.471
 H01  O2   S1    deloc     1.470  0.020  1.470
 H01  C13  C14   single    1.459  0.020  1.459
 H01  C13  C26   single    1.488  0.020  1.488
 H01  C15  C21   single    1.439  0.020  1.439
 H01  C15  C14   double    1.351  0.020  1.351
 H01  C15  H15   single    0.930  0.020  1.080
 H01  C16  C23   single    1.491  0.020  1.491
 H01  C16  H161  single    0.970  0.020  1.090
 H01  C16  H162  single    0.970  0.020  1.090
 H01  C16  H163  single    0.970  0.020  1.090
 H01  O3   S1    deloc     1.473  0.020  1.473
 H01  O4   S2    deloc     1.475  0.020  1.475
 H01  C21  N2    aromatic  1.370  0.020  1.370
 H01  C21  C22   aromatic  1.387  0.020  1.387
 H01  C22  C23   aromatic  1.422  0.020  1.422
 H01  C22  S2    single    1.766  0.020  1.766
 H01  C23  C24   aromatic  1.382  0.020  1.382
 H01  C24  C25   single    1.441  0.020  1.441
 H01  C24  N2    aromatic  1.375  0.020  1.375
 H01  C25  C31   double    1.351  0.020  1.351
 H01  C25  H25   single    0.930  0.020  1.080
 H01  C26  H261  single    0.970  0.020  1.090
 H01  C26  H262  single    0.970  0.020  1.090
 H01  C26  H263  single    0.970  0.020  1.090
 H01  O41  C49   deloc     1.246  0.020  1.246
 H01  C49  O42   deloc     1.249  0.020  1.249
 H01  C49  C48   single    1.539  0.020  1.539
 H01  C48  C47   single    1.528  0.020  1.528
 H01  C48  H481  single    0.970  0.020  1.090
 H01  C48  H482  single    0.970  0.020  1.090
 H01  C47  C33   single    1.491  0.020  1.491
 H01  C47  H471  single    0.970  0.020  1.090
 H01  C47  H472  single    0.970  0.020  1.090
 H01  C33  C32   double    1.354  0.020  1.354
 H01  C33  C34   single    1.455  0.020  1.455
 H01  C32  C46   single    1.488  0.020  1.488
 H01  C32  C31   single    1.454  0.020  1.454
 H01  C46  H461  single    0.970  0.020  1.090
 H01  C46  H462  single    0.970  0.020  1.090
 H01  C46  H463  single    0.970  0.020  1.090
 H01  C31  N3    single    1.398  0.020  1.398
 H01  N3   C34   single    1.401  0.020  1.401
 H01  N3   HN3   single    0.890  0.020  1.040
 H01  C34  C35   double    1.351  0.020  1.351
 H01  C35  C41   single    1.437  0.020  1.437
 H01  C35  H35   single    0.930  0.020  1.080
 H01  C41  C42   aromatic  1.387  0.020  1.387
 H01  C41  N4    aromatic  1.373  0.020  1.373
 H01  N4   C44   aromatic  1.373  0.020  1.373
 H01  N4   HN4   single    0.890  0.020  1.040
 H01  C42  C37   single    1.495  0.020  1.495
 H01  C42  C43   aromatic  1.418  0.020  1.418
 H01  C37  C38   single    1.527  0.020  1.527
 H01  C37  H371  single    0.970  0.020  1.090
 H01  C37  H372  single    0.970  0.020  1.090
 H01  C38  C39   single    1.539  0.020  1.539
 H01  C38  H381  single    0.970  0.020  1.090
 H01  C38  H382  single    0.970  0.020  1.090
 H01  C39  O31   deloc     1.247  0.020  1.247
 H01  C39  O32   deloc     1.249  0.020  1.249
 H01  C43  C36   single    1.493  0.020  1.493
 H01  C43  C44   aromatic  1.387  0.020  1.387
 H01  C36  H361  single    0.970  0.020  1.090
 H01  C36  H362  single    0.970  0.020  1.090
 H01  C36  H363  single    0.970  0.020  1.090
 H01  C44  C45   single    1.436  0.020  1.436
 H01  C45  H45   single    0.930  0.020  1.080
 H01  N2   HN2   single    0.860  0.020  1.020
 H01  S2   O6    deloc     1.475  0.020  1.475
 H01  S2   O5    deloc     1.475  0.020  1.475

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
 H01  HN1   N1   C14   117.68  3.000
 H01  HN1   N1   C11   117.37  3.000
 H01  C14   N1   C11   109.50  3.000
 H01  C45   C11  C12   128.66  3.000
 H01  C12   C11  N1    105.97  3.000
 H01  C45   C11  N1    125.37  3.000
 H01  S1    C12  C13   129.22  3.000
 H01  C13   C12  C11   109.42  3.000
 H01  S1    C12  C11   121.23  3.000
 H01  C26   C13  C14   120.86  3.000
 H01  C26   C13  C12   131.48  3.000
 H01  C14   C13  C12   107.66  3.000
 H01  H15   C15  C21   115.47  3.000
 H01  H15   C15  C14   117.08  3.000
 H01  C21   C15  C14   127.44  3.000
 H01  C15   C14  C13   125.32  3.000
 H01  C15   C14  N1    127.49  3.000
 H01  C13   C14  N1    107.19  3.000
 H01  N2    C21  C22   106.31  3.000
 H01  C22   C21  C15   130.80  3.000
 H01  N2    C21  C15   122.84  3.000
 H01  S2    C22  C23   122.88  3.000
 H01  S2    C22  C21   128.61  3.000
 H01  C23   C22  C21   108.50  3.000
 H01  C24   C23  C22   106.75  3.000
 H01  C24   C23  C16   126.73  3.000
 H01  C22   C23  C16   126.51  3.000
 H01  N2    C24  C25   123.66  3.000
 H01  N2    C24  C23   107.53  3.000
 H01  C25   C24  C23   128.80  3.000
 H01  H25   C25  C31   116.40  3.000
 H01  H25   C25  C24   115.79  3.000
 H01  C31   C25  C24   127.80  3.000
 H01  H263  C26  H262  108.37  3.000
 H01  H263  C26  H261  108.78  3.000
 H01  H262  C26  H261  106.84  3.000
 H01  H263  C26  C13   112.10  3.000
 H01  H262  C26  C13   110.25  3.000
 H01  H261  C26  C13   110.33  3.000
 H01  C48   C49  O42   115.68  3.000
 H01  C48   C49  O41   117.83  3.000
 H01  O42   C49  O41   126.49  3.000
 H01  H482  C48  H481  105.11  3.000
 H01  H482  C48  C47   109.44  3.000
 H01  H481  C48  C47   109.71  3.000
 H01  H482  C48  C49   108.64  3.000
 H01  H481  C48  C49   108.30  3.000
 H01  C47   C48  C49   115.16  3.000
 H01  C34   C33  C32   108.35  3.000
 H01  C34   C33  C47   123.44  3.000
 H01  C32   C33  C47   128.11  3.000
 H01  C31   C32  C46   122.95  3.000
 H01  C31   C32  C33   108.66  3.000
 H01  C46   C32  C33   128.38  3.000
 H01  H463  C46  H462  107.69  3.000
 H01  H463  C46  H461  107.83  3.000
 H01  H462  C46  H461  106.88  3.000
 H01  H463  C46  C32   111.66  3.000
 H01  H462  C46  C32   111.23  3.000
 H01  H461  C46  C32   111.34  3.000
 H01  N3    C31  C32   106.89  3.000
 H01  N3    C31  C25   126.60  3.000
 H01  C32   C31  C25   126.51  3.000
 H01  HN3   N3   C34   117.27  3.000
 H01  HN3   N3   C31   117.45  3.000
 H01  C34   N3   C31   108.93  3.000
 H01  C35   C34  N3    125.89  3.000
 H01  C35   C34  C33   127.13  3.000
 H01  N3    C34  C33   106.97  3.000
 H01  H35   C35  C41   115.81  3.000
 H01  H35   C35  C34   116.79  3.000
 H01  C41   C35  C34   127.40  3.000
 H01  C42   C41  N4    107.58  3.000
 H01  N4    C41  C35   123.52  3.000
 H01  C42   C41  C35   128.88  3.000
 H01  HN4   N4   C44   122.99  3.000
 H01  HN4   N4   C41   122.75  3.000
 H01  C44   N4   C41   110.04  3.000
 H01  C43   C42  C37   125.88  3.000
 H01  C43   C42  C41   107.31  3.000
 H01  C37   C42  C41   126.80  3.000
 H01  H372  C37  H371  105.61  3.000
 H01  H372  C37  C38   109.72  3.000
 H01  H371  C37  C38   109.19  3.000
 H01  H372  C37  C42   110.25  3.000
 H01  H371  C37  C42   109.62  3.000
 H01  C38   C37  C42   112.23  3.000
 H01  H382  C38  H381  104.87  3.000
 H01  H382  C38  C39   108.34  3.000
 H01  H381  C38  C39   108.39  3.000
 H01  H382  C38  C37   109.62  3.000
 H01  H381  C38  C37   109.25  3.000
 H01  C39   C38  C37   115.81  3.000
 H01  O31   C39  O32   126.27  3.000
 H01  O32   C39  C38   115.84  3.000
 H01  O31   C39  C38   117.90  3.000
 H01  C44   C43  C36   126.39  3.000
 H01  C44   C43  C42   107.63  3.000
 H01  C36   C43  C42   125.98  3.000
 H01  H363  C36  H362  107.24  3.000
 H01  H363  C36  H361  106.70  3.000
 H01  H362  C36  H361  107.24  3.000
 H01  H363  C36  C43   111.13  3.000
 H01  H362  C36  C43   112.21  3.000
 H01  H361  C36  C43   112.02  3.000
 H01  C45   C44  C43   128.20  3.000
 H01  C45   C44  N4    124.38  3.000
 H01  C43   C44  N4    107.38  3.000
 H01  H45   C45  C44   115.39  3.000
 H01  H45   C45  C11   117.11  3.000
 H01  C44   C45  C11   127.50  3.000
 H01  O3    S1   O2    112.82  3.000
 H01  O3    S1   O1    113.45  3.000
 H01  O2    S1   O1    113.36  3.000
 H01  O3    S1   C12   104.71  3.000
 H01  O2    S1   C12   107.34  3.000
 H01  O1    S1   C12   104.18  3.000
 H01  HN2   N2   C24   122.96  3.000
 H01  HN2   N2   C21   122.74  3.000
 H01  C24   N2   C21   110.86  3.000
 H01  O6    S2   O5    112.74  3.000
 H01  O5    S2   C22   107.07  3.000
 H01  O6    S2   C22   105.55  3.000
 H01  O5    S2   O4    112.67  3.000
 H01  O6    S2   O4    112.72  3.000
 H01  C22   S2   O4    105.37  3.000
 H01  H163  C16  H162  107.56  3.000
 H01  H163  C16  H161  106.88  3.000
 H01  H162  C16  H161  107.81  3.000
 H01  H163  C16  C23   111.53  3.000
 H01  H162  C16  C23   111.80  3.000
 H01  H161  C16  C23   111.03  3.000
 H01  H472  C47  H471  105.77  3.000
 H01  H472  C47  C33   109.82  3.000
 H01  H471  C47  C33   109.69  3.000
 H01  H472  C47  C48   109.73  3.000
 H01  H471  C47  C48   109.70  3.000
 H01  C33   C47  C48   111.95  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
 H01  CONST_01  C23   C24  N2   C21     0.00   0.0  0
 H01  CONST_02  C24   C23  C22  C21     0.00   0.0  0
 H01  CONST_03  C24   N2   C21  C22     0.00   0.0  0
 H01  CONST_04  N2    C24  C23  C22     0.00   0.0  0
 H01  CONST_05  N2    C21  C22  C23     0.00   0.0  0
 H01  CONST_06  C44   C43  C42  C41     0.00   0.0  0
 H01  CONST_07  C43   C44  N4   C41     0.00   0.0  0
 H01  CONST_08  C43   C42  C41  N4      0.00   0.0  0
 H01  CONST_09  C42   C43  C44  N4      0.00   0.0  0
 H01  CONST_10  C44   N4   C41  C42     0.00   0.0  0
 H01  CONST_11  S2    C22  C21  C15     0.00   0.0  0
 H01  CONST_12  C21   C22  C23  C16   180.00   0.0  0
 H01  CONST_13  C25   C24  C23  C16     0.00   0.0  0
 H01  CONST_14  N2    C24  C23  C16   180.00   0.0  0
 H01  CONST_15  S2    C22  C23  C24   180.00   0.0  0
 H01  CONST_16  C37   C42  C41  C35     0.00   0.0  0
 H01  CONST_17  C36   C43  C42  C41   180.00   0.0  0
 H01  CONST_18  C37   C42  C41  N4    180.00   0.0  0
 H01  CONST_19  C36   C43  C44  N4    180.00   0.0  0
 H01  CONST_20  C44   C43  C42  C37   180.00   0.0  0
 H01  CONST_21  C45   C44  C43  C36     0.00   0.0  0
 H01  CONST_22  S2    C22  C21  N2    180.00   0.0  0
 H01  Var_01    C44   C45  C11  N1      4.99  30.0  1
 H01  Var_02    C21   C15  C14  N1     -5.00  30.0  1
 H01  Var_03    N4    C44  C45  C11    17.26  30.0  1
 H01  Var_04    N2    C21  C15  C14   -18.75  30.0  1
 H01  Var_05    C31   C25  C24  C23  -162.54  30.0  1
 H01  Var_06    C32   C31  C25  C24  -175.55  30.0  1
 H01  Var_07    C41   C35  C34  C33   174.79  30.0  1
 H01  Var_08    C42   C41  C35  C34   164.31  30.0  1
 H01  Var_09    O1    S1   C12  C11    62.53  30.0  3
 H01  Var_10    C21   C22  S2   O4    117.44  30.0  3
 H01  Var_11    C32   C33  C47  C48    96.46  30.0  3
 H01  Var_12    C38   C37  C42  C41   103.27  30.0  2
 H01  Var_13    H261  C26  C13  C12   121.73  30.0  3
 H01  Var_14    H161  C16  C23  C22    53.33  30.0  2
 H01  Var_15    H461  C46  C32  C33   118.47  30.0  3
 H01  Var_16    H361  C36  C43  C42    88.54  30.0  2
 H01  Var_17    C33   C47  C48  C49   179.84  30.0  3
 H01  Var_18    C39   C38  C37  C42   178.55  30.0  3
 H01  Var_19    C47   C48  C49  O41    -4.79  30.0  3
 H01  Var_20    O31   C39  C38  C37     2.55  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
 H01  plan-1  N1   0.020
 H01  plan-1  C11  0.020
 H01  plan-1  C12  0.020
 H01  plan-1  C13  0.020
 H01  plan-1  C15  0.020
 H01  plan-1  C14  0.020
 H01  plan-1  C26  0.020
 H01  plan-1  C45  0.020
 H01  plan-1  S1   0.020
 H01  plan-1  HN1  0.020
 H01  plan-2  C15  0.020
 H01  plan-2  C21  0.020
 H01  plan-2  C22  0.020
 H01  plan-2  C23  0.020
 H01  plan-2  C24  0.020
 H01  plan-2  C25  0.020
 H01  plan-2  N2   0.020
 H01  plan-2  S2   0.020
 H01  plan-2  HN2  0.020
 H01  plan-2  C16  0.020
 H01  plan-3  C25  0.020
 H01  plan-3  C33  0.020
 H01  plan-3  C32  0.020
 H01  plan-3  C46  0.020
 H01  plan-3  C31  0.020
 H01  plan-3  N3   0.020
 H01  plan-3  C34  0.020
 H01  plan-3  C35  0.020
 H01  plan-3  HN3  0.020
 H01  plan-3  C47  0.020
 H01  plan-4  C35  0.020
 H01  plan-4  C41  0.020
 H01  plan-4  N4   0.020
 H01  plan-4  C42  0.020
 H01  plan-4  C37  0.020
 H01  plan-4  C43  0.020
 H01  plan-4  C36  0.020
 H01  plan-4  C44  0.020
 H01  plan-4  C45  0.020
 H01  plan-4  HN4  0.020
 H01  plan-5  O41  0.020
 H01  plan-5  C49  0.020
 H01  plan-5  O42  0.020
 H01  plan-5  C48  0.020
 H01  plan-6  C38  0.020
 H01  plan-6  C39  0.020
 H01  plan-6  O32  0.020
 H01  plan-6  O31  0.020

