# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 20:56:47 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 2-({[4-({[4-({[4-(formylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-N,N-dimethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C
#
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
 AR1  AR1  2-({[4-({[4-({[4-(formylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-N,N-dimethylethanaminium  ligand  63  35  .  2022-07-24  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_AR1
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
 AR1  CA    C  C1    0   0.237   6.0066  -4.8705   1.1566
 AR1  OA    O  O     0  -0.469   7.2216  -4.8545   1.1126
 AR1  N1    N  NH1   0  -0.682   5.2144  -3.7995   0.9647
 AR1  C11   C  CR5   0   0.360   5.6463  -2.5132   0.6784
 AR1  N21   N  N     0  -0.485   4.7399  -1.5362   0.5029
 AR1  C31   C  CR5   0   0.372   5.4342  -0.4444   0.2451
 AR1  N41   N  NR5   0  -0.439   6.7597  -0.6907   0.2502
 AR1  CN1   C  CH3   0  -0.513   7.8613   0.2257   0.0131
 AR1  C51   C  CR15  0  -0.123   6.9210  -2.0148   0.5274
 AR1  C1    C  C     0   0.501   4.8180   0.8684  -0.0094
 AR1  O1    O  O     0  -0.460   5.4642   1.8754  -0.2519
 AR1  N2    N  NH1   0  -0.729   3.4702   0.8367   0.0558
 AR1  C12   C  CR5   0   0.364   2.6333   1.9236  -0.1280
 AR1  N22   N  N     0  -0.490   1.3046   1.7488  -0.0154
 AR1  C32   C  CR5   0   0.370   0.7661   2.9326  -0.2348
 AR1  N42   N  NR5   0  -0.442   1.7081   3.8634  -0.4872
 AR1  CN2   C  CH3   0  -0.513   1.5413   5.2761  -0.7802
 AR1  C52   C  CR15  0  -0.123   2.9174   3.2389  -0.4233
 AR1  C2    C  C     0   0.496  -0.6854   3.1804  -0.2057
 AR1  O2    O  O     0  -0.461  -1.1803   4.2860  -0.3580
 AR1  N3    N  NH1   0  -0.728  -1.4032   2.0572   0.0045
 AR1  C13   C  CR5   0   0.363  -2.7844   1.9873   0.0648
 AR1  N23   N  N     0  -0.486  -3.3693   0.7868   0.2269
 AR1  C33   C  CR5   0   0.376  -4.6675   1.0181   0.2460
 AR1  N43   N  NR5   0  -0.441  -4.9351   2.3316   0.1002
 AR1  CN3   C  CH3   0  -0.512  -6.2215   3.0044   0.0563
 AR1  C53   C  CR15  0  -0.125  -3.7398   2.9757  -0.0169
 AR1  C3    C  C     0   0.509  -5.6808  -0.0435   0.4027
 AR1  O3    O  O     0  -0.474  -6.8800   0.1886   0.4522
 AR1  NT    N  NH1   0  -0.649  -5.1528  -1.2762   0.4904
 AR1  C1T   C  CH2   0  -0.321  -5.9564  -2.4547   0.6728
 AR1  C2T   C  CH2   0  -0.313  -6.5177  -2.9269  -0.6647
 AR1  N3T   N  NT1   1  -0.510  -7.1487  -4.2765  -0.5828
 AR1  CNT   C  CH3   0  -0.548  -8.2576  -4.3396   0.4021
 AR1  CMT   C  CH3   0  -0.537  -7.6061  -4.7173  -1.9250
 AR1  HA    H  H     0   0.224   5.4233  -5.7777   1.3614
 AR1  HN1   H  HNH1  0   0.418   4.2158  -3.9317   1.0252
 AR1  HN11  H  HCH3  0   0.267   7.7992   0.6537  -0.9830
 AR1  HN12  H  HCH3  0   0.267   7.8634   1.0254   0.7478
 AR1  HN13  H  HCH3  0   0.264   8.7871  -0.3348   0.0980
 AR1  H51   H  HCR5  0   0.310   7.8931  -2.4677   0.5937
 AR1  HN2   H  HNH1  0   0.418   3.0239  -0.0454   0.2688
 AR1  HN21  H  HCH3  0   0.267   0.8842   5.4163  -1.6326
 AR1  HN22  H  HCH3  0   0.266   1.1338   5.8028   0.0783
 AR1  HN23  H  HCH3  0   0.264   2.5178   5.6878  -1.0159
 AR1  H52   H  HCR5  0   0.309   3.8380   3.7657  -0.5940
 AR1  HN3   H  HNH1  0   0.418  -0.9011   1.1873   0.1218
 AR1  HN31  H  HCH3  0   0.265  -6.8220   2.6311  -0.7679
 AR1  HN32  H  HCH3  0   0.266  -6.7636   2.8649   0.9869
 AR1  HN33  H  HCH3  0   0.263  -6.0394   4.0643  -0.0916
 AR1  H53   H  HCR5  0   0.309  -3.6793   4.0412  -0.1400
 AR1  HT    H  HNH1  0   0.417  -4.1516  -1.3765   0.4203
 AR1  H1T1  H  HCH2  0   0.288  -5.3191  -3.2255   1.1066
 AR1  H1T2  H  HCH2  0   0.272  -6.7528  -2.2471   1.3871
 AR1  H2T1  H  HCH2  0   0.301  -7.2753  -2.2422  -1.0449
 AR1  H2T2  H  HCH2  0   0.308  -5.7155  -3.0043  -1.3968
 AR1  HNT   H  HNT1  0   0.469  -6.4282  -4.9351  -0.2819
 AR1  HNT1  H  HCH3  0   0.301  -8.7210  -5.3198   0.3435
 AR1  HNT2  H  HCH3  0   0.297  -7.8699  -4.1884   1.4040
 AR1  HNT3  H  HCH3  0   0.292  -8.9850  -3.5694   0.1601
 AR1  HMT1  H  HCH3  0   0.296  -6.7683  -4.6794  -2.6139
 AR1  HMT2  H  HCH3  0   0.297  -7.9808  -5.7330  -1.8503
 AR1  HMT3  H  HCH3  0   0.291  -8.3966  -4.0520  -2.2603

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
 AR1  CA   OA    double    1.216  0.020  1.216
 AR1  CA   N1    single    1.346  0.020  1.346
 AR1  CA   HA    single    0.930  0.020  1.080
 AR1  N1   C11   single    1.387  0.020  1.387
 AR1  N1   HN1   single    0.860  0.020  1.020
 AR1  C11  N21   aromatic  1.344  0.020  1.344
 AR1  C11  C51   aromatic  1.377  0.020  1.377
 AR1  N21  C31   aromatic  1.319  0.020  1.319
 AR1  C31  N41   aromatic  1.348  0.020  1.348
 AR1  C31  C1    single    1.472  0.020  1.472
 AR1  N41  CN1   single    1.452  0.020  1.452
 AR1  N41  C51   aromatic  1.362  0.020  1.362
 AR1  CN1  HN11  single    0.970  0.020  1.090
 AR1  CN1  HN12  single    0.970  0.020  1.090
 AR1  CN1  HN13  single    0.970  0.020  1.090
 AR1  C51  H51   single    0.930  0.020  1.080
 AR1  C1   O1    double    1.221  0.020  1.221
 AR1  C1   N2    single    1.350  0.020  1.350
 AR1  N2   C12   single    1.384  0.020  1.384
 AR1  N2   HN2   single    0.860  0.020  1.020
 AR1  C12  N22   aromatic  1.345  0.020  1.345
 AR1  C12  C52   aromatic  1.378  0.020  1.378
 AR1  N22  C32   aromatic  1.319  0.020  1.319
 AR1  C32  N42   aromatic  1.348  0.020  1.348
 AR1  C32  C2    single    1.473  0.020  1.473
 AR1  N42  CN2   single    1.452  0.020  1.452
 AR1  N42  C52   aromatic  1.363  0.020  1.363
 AR1  CN2  HN21  single    0.970  0.020  1.090
 AR1  CN2  HN22  single    0.970  0.020  1.090
 AR1  CN2  HN23  single    0.970  0.020  1.090
 AR1  C52  H52   single    0.930  0.020  1.080
 AR1  C2   O2    double    1.221  0.020  1.221
 AR1  C2   N3    single    1.349  0.020  1.349
 AR1  N3   C13   single    1.384  0.020  1.384
 AR1  N3   HN3   single    0.860  0.020  1.020
 AR1  C13  N23   aromatic  1.345  0.020  1.345
 AR1  C13  C53   aromatic  1.377  0.020  1.377
 AR1  N23  C33   aromatic  1.319  0.020  1.319
 AR1  C33  N43   aromatic  1.348  0.020  1.348
 AR1  C33  C3    single    1.476  0.020  1.476
 AR1  N43  CN3   single    1.452  0.020  1.452
 AR1  N43  C53   aromatic  1.363  0.020  1.363
 AR1  CN3  HN31  single    0.970  0.020  1.090
 AR1  CN3  HN32  single    0.970  0.020  1.090
 AR1  CN3  HN33  single    0.970  0.020  1.090
 AR1  C53  H53   single    0.930  0.020  1.080
 AR1  C3   O3    double    1.222  0.020  1.222
 AR1  C3   NT    single    1.344  0.020  1.344
 AR1  NT   C1T   single    1.438  0.020  1.438
 AR1  NT   HT    single    0.860  0.020  1.020
 AR1  C1T  C2T   single    1.525  0.020  1.525
 AR1  C1T  H1T1  single    0.970  0.020  1.090
 AR1  C1T  H1T2  single    0.970  0.020  1.090
 AR1  C2T  N3T   single    1.492  0.020  1.492
 AR1  C2T  H2T1  single    0.970  0.020  1.090
 AR1  C2T  H2T2  single    0.970  0.020  1.090
 AR1  N3T  CNT   single    1.484  0.020  1.484
 AR1  N3T  CMT   single    1.485  0.020  1.485
 AR1  N3T  HNT   single    0.890  0.020  1.040
 AR1  CNT  HNT1  single    0.970  0.020  1.090
 AR1  CNT  HNT2  single    0.970  0.020  1.090
 AR1  CNT  HNT3  single    0.970  0.020  1.090
 AR1  CMT  HMT1  single    0.970  0.020  1.090
 AR1  CMT  HMT2  single    0.970  0.020  1.090
 AR1  CMT  HMT3  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
 AR1  HA    CA   N1    111.80  3.000
 AR1  HA    CA   OA    123.28  3.000
 AR1  N1    CA   OA    124.93  3.000
 AR1  HN1   N1   C11   116.24  3.000
 AR1  HN1   N1   CA    118.01  3.000
 AR1  C11   N1   CA    125.75  3.000
 AR1  C51   C11  N21   110.30  3.000
 AR1  C51   C11  N1    130.29  3.000
 AR1  N21   C11  N1    119.41  3.000
 AR1  C31   N21  C11   105.79  3.000
 AR1  C1    C31  N41   125.10  3.000
 AR1  C1    C31  N21   123.46  3.000
 AR1  N41   C31  N21   111.44  3.000
 AR1  C51   N41  CN1   123.82  3.000
 AR1  C51   N41  C31   107.14  3.000
 AR1  CN1   N41  C31   129.04  3.000
 AR1  HN13  CN1  HN12  109.00  3.000
 AR1  HN13  CN1  HN11  108.91  3.000
 AR1  HN12  CN1  HN11  109.29  3.000
 AR1  HN13  CN1  N41   107.96  3.000
 AR1  HN12  CN1  N41   110.83  3.000
 AR1  HN11  CN1  N41   110.80  3.000
 AR1  H51   C51  N41   121.96  3.000
 AR1  H51   C51  C11   132.71  3.000
 AR1  N41   C51  C11   105.34  3.000
 AR1  N2    C1   O1    123.89  3.000
 AR1  N2    C1   C31   112.87  3.000
 AR1  O1    C1   C31   123.25  3.000
 AR1  HN2   N2   C12   116.49  3.000
 AR1  HN2   N2   C1    118.12  3.000
 AR1  C12   N2   C1    125.38  3.000
 AR1  C52   C12  N22   110.23  3.000
 AR1  C52   C12  N2    130.81  3.000
 AR1  N22   C12  N2    118.96  3.000
 AR1  C32   N22  C12   105.83  3.000
 AR1  C2    C32  N42   125.18  3.000
 AR1  C2    C32  N22   123.37  3.000
 AR1  N42   C32  N22   111.44  3.000
 AR1  C52   N42  CN2   123.86  3.000
 AR1  C52   N42  C32   107.15  3.000
 AR1  CN2   N42  C32   128.98  3.000
 AR1  HN23  CN2  HN22  108.97  3.000
 AR1  HN23  CN2  HN21  108.97  3.000
 AR1  HN22  CN2  HN21  109.33  3.000
 AR1  HN23  CN2  N42   108.02  3.000
 AR1  HN22  CN2  N42   110.81  3.000
 AR1  HN21  CN2  N42   110.70  3.000
 AR1  H52   C52  N42   121.89  3.000
 AR1  H52   C52  C12   132.76  3.000
 AR1  N42   C52  C12   105.35  3.000
 AR1  N3    C2   O2    123.89  3.000
 AR1  N3    C2   C32   112.78  3.000
 AR1  O2    C2   C32   123.32  3.000
 AR1  HN3   N3   C13   116.55  3.000
 AR1  HN3   N3   C2    118.03  3.000
 AR1  C13   N3   C2    125.42  3.000
 AR1  C53   C13  N23   110.24  3.000
 AR1  C53   C13  N3    130.80  3.000
 AR1  N23   C13  N3    118.96  3.000
 AR1  C33   N23  C13   105.86  3.000
 AR1  C3    C33  N43   125.17  3.000
 AR1  C3    C33  N23   123.45  3.000
 AR1  N43   C33  N23   111.38  3.000
 AR1  C53   N43  CN3   123.73  3.000
 AR1  C53   N43  C33   107.20  3.000
 AR1  CN3   N43  C33   129.07  3.000
 AR1  HN33  CN3  HN32  109.02  3.000
 AR1  HN33  CN3  HN31  108.96  3.000
 AR1  HN32  CN3  HN31  109.28  3.000
 AR1  HN33  CN3  N43   107.93  3.000
 AR1  HN32  CN3  N43   110.90  3.000
 AR1  HN31  CN3  N43   110.70  3.000
 AR1  H53   C53  N43   121.87  3.000
 AR1  H53   C53  C13   132.81  3.000
 AR1  N43   C53  C13   105.32  3.000
 AR1  NT    C3   O3    123.84  3.000
 AR1  NT    C3   C33   113.39  3.000
 AR1  O3    C3   C33   122.77  3.000
 AR1  HT    NT   C1T   118.82  3.000
 AR1  HT    NT   C3    118.46  3.000
 AR1  C1T   NT   C3    122.71  3.000
 AR1  H1T2  C1T  H1T1  107.52  3.000
 AR1  H1T2  C1T  C2T   111.39  3.000
 AR1  H1T1  C1T  C2T   110.19  3.000
 AR1  H1T2  C1T  NT    109.60  3.000
 AR1  H1T1  C1T  NT    107.65  3.000
 AR1  C2T   C1T  NT    110.38  3.000
 AR1  H2T2  C2T  H2T1  108.80  3.000
 AR1  H2T2  C2T  N3T   106.51  3.000
 AR1  H2T1  C2T  N3T   107.07  3.000
 AR1  H2T2  C2T  C1T   109.90  3.000
 AR1  H2T1  C2T  C1T   111.55  3.000
 AR1  N3T   C2T  C1T   112.80  3.000
 AR1  HNT   N3T  CMT   106.98  3.000
 AR1  HNT   N3T  CNT   107.70  3.000
 AR1  CMT   N3T  CNT   110.91  3.000
 AR1  HNT   N3T  C2T   107.52  3.000
 AR1  CMT   N3T  C2T   110.44  3.000
 AR1  CNT   N3T  C2T   113.00  3.000
 AR1  HNT3  CNT  HNT2  110.25  3.000
 AR1  HNT3  CNT  HNT1  110.01  3.000
 AR1  HNT2  CNT  HNT1  109.17  3.000
 AR1  HNT3  CNT  N3T   108.79  3.000
 AR1  HNT2  CNT  N3T   109.86  3.000
 AR1  HNT1  CNT  N3T   108.75  3.000
 AR1  HMT3  CMT  HMT2  110.07  3.000
 AR1  HMT3  CMT  HMT1  110.15  3.000
 AR1  HMT2  CMT  HMT1  110.06  3.000
 AR1  HMT3  CMT  N3T   108.74  3.000
 AR1  HMT2  CMT  N3T   108.78  3.000
 AR1  HMT1  CMT  N3T   109.00  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
 AR1  CONST_01  N41   C31  N21  C11     0.00   0.0  0
 AR1  CONST_02  C31   N41  C51  C11     0.00   0.0  0
 AR1  CONST_03  N41   C51  C11  N21     0.00   0.0  0
 AR1  CONST_04  C51   N41  C31  N21     0.00   0.0  0
 AR1  CONST_05  C51   C11  N21  C31     0.00   0.0  0
 AR1  CONST_06  N42   C32  N22  C12     0.00   0.0  0
 AR1  CONST_07  C32   N42  C52  C12     0.00   0.0  0
 AR1  CONST_08  N42   C52  C12  N22     0.00   0.0  0
 AR1  CONST_09  C52   N42  C32  N22     0.00   0.0  0
 AR1  CONST_10  C52   C12  N22  C32     0.00   0.0  0
 AR1  CONST_11  N43   C33  N23  C13     0.00   0.0  0
 AR1  CONST_12  C33   N43  C53  C13     0.00   0.0  0
 AR1  CONST_13  N43   C53  C13  N23     0.00   0.0  0
 AR1  CONST_14  C53   N43  C33  N23     0.00   0.0  0
 AR1  CONST_15  C53   C13  N23  C33     0.00   0.0  0
 AR1  CONST_16  C31   N21  C11  N1    180.00   0.0  0
 AR1  CONST_17  N41   C51  C11  N1    180.00   0.0  0
 AR1  CONST_18  C1    C31  N21  C11   180.00   0.0  0
 AR1  CONST_19  CN1   N41  C51  C11   180.00   0.0  0
 AR1  CONST_20  CN1   N41  C31  N21   180.00   0.0  0
 AR1  CONST_21  C1    C31  N41  C51   180.00   0.0  0
 AR1  CONST_22  C32   N22  C12  N2    180.00   0.0  0
 AR1  CONST_23  N42   C52  C12  N2    180.00   0.0  0
 AR1  CONST_24  C2    C32  N22  C12   180.00   0.0  0
 AR1  CONST_25  CN2   N42  C52  C12   180.00   0.0  0
 AR1  CONST_26  CN2   N42  C32  N22   180.00   0.0  0
 AR1  CONST_27  C2    C32  N42  C52   180.00   0.0  0
 AR1  CONST_28  C33   N23  C13  N3    180.00   0.0  0
 AR1  CONST_29  N43   C53  C13  N3    180.00   0.0  0
 AR1  CONST_30  C3    C33  N23  C13   180.00   0.0  0
 AR1  CONST_31  CN3   N43  C53  C13   180.00   0.0  0
 AR1  CONST_32  CN3   N43  C33  N23   180.00   0.0  0
 AR1  CONST_33  C3    C33  N43  C53   180.00   0.0  0
 AR1  CONST_34  H51   C51  C11  N21   180.00   0.0  0
 AR1  CONST_35  H52   C52  C12  N22   180.00   0.0  0
 AR1  CONST_36  H53   C53  C13  N23   180.00   0.0  0
 AR1  CONST_37  C12   N2   C1   C31   180.00   0.0  0
 AR1  CONST_38  C13   N3   C2   C32   180.00   0.0  0
 AR1  CONST_39  N21   C11  N1   CA    180.00   0.0  0
 AR1  CONST_40  C51   C11  N1   CA      0.00   0.0  0
 AR1  CONST_41  N22   C12  N2   C1    180.00   0.0  0
 AR1  CONST_42  C52   C12  N2   C1      0.00   0.0  0
 AR1  CONST_43  N23   C13  N3   C2    180.00   0.0  0
 AR1  CONST_44  C53   C13  N3   C2      0.00   0.0  0
 AR1  CONST_45  HN1   N1   C11  N21     0.00   0.0  0
 AR1  CONST_46  HN2   N2   C12  N22     0.00   0.0  0
 AR1  CONST_47  HN3   N3   C13  N23     0.00   0.0  0
 AR1  CONST_48  C11   N1   CA   OA      0.00   0.0  0
 AR1  CONST_49  C12   N2   C1   O1      0.00   0.0  0
 AR1  CONST_50  C13   N3   C2   O2      0.00   0.0  0
 AR1  CONST_51  C1T   NT   C3   C33   180.00   0.0  0
 AR1  CONST_52  HT    NT   C3   C33     0.00   0.0  0
 AR1  CONST_53  HA    CA   N1   C11   180.00   0.0  0
 AR1  CONST_54  C1T   NT   C3   O3      0.00   0.0  0
 AR1  Var_01    O1    C1   C31  N21  -179.75  30.0  2
 AR1  Var_02    O2    C2   C32  N22   177.09  30.0  2
 AR1  Var_03    O3    C3   C33  N23   178.12  30.0  2
 AR1  Var_04    HN11  CN1  N41  C31   -60.70  30.0  2
 AR1  Var_05    HN21  CN2  N42  C32   -55.75  30.0  2
 AR1  Var_06    HN31  CN3  N43  C33   -59.75  30.0  2
 AR1  Var_07    C2T   C1T  NT   C3     82.27  30.0  3
 AR1  Var_08    N3T   C2T  C1T  NT    169.47  30.0  3
 AR1  Var_09    CNT   N3T  C2T  C1T    58.37  30.0  3
 AR1  Var_10    HNT1  CNT  N3T  C2T   175.11  30.0  3
 AR1  Var_11    HMT1  CMT  N3T  C2T    55.13  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
 AR1  plan-1  N1   0.020
 AR1  plan-1  C11  0.020
 AR1  plan-1  N21  0.020
 AR1  plan-1  C31  0.020
 AR1  plan-1  N41  0.020
 AR1  plan-1  CN1  0.020
 AR1  plan-1  C51  0.020
 AR1  plan-1  C1   0.020
 AR1  plan-1  H51  0.020
 AR1  plan-2  N2   0.020
 AR1  plan-2  C12  0.020
 AR1  plan-2  N22  0.020
 AR1  plan-2  C32  0.020
 AR1  plan-2  N42  0.020
 AR1  plan-2  CN2  0.020
 AR1  plan-2  C52  0.020
 AR1  plan-2  C2   0.020
 AR1  plan-2  H52  0.020
 AR1  plan-3  N3   0.020
 AR1  plan-3  C13  0.020
 AR1  plan-3  N23  0.020
 AR1  plan-3  C33  0.020
 AR1  plan-3  N43  0.020
 AR1  plan-3  CN3  0.020
 AR1  plan-3  C53  0.020
 AR1  plan-3  C3   0.020
 AR1  plan-3  H53  0.020
 AR1  plan-4  CA   0.020
 AR1  plan-4  OA   0.020
 AR1  plan-4  N1   0.020
 AR1  plan-4  C11  0.020
 AR1  plan-4  HA   0.020
 AR1  plan-4  HN1  0.020
 AR1  plan-5  C31  0.020
 AR1  plan-5  C1   0.020
 AR1  plan-5  O1   0.020
 AR1  plan-5  N2   0.020
 AR1  plan-5  C12  0.020
 AR1  plan-5  HN2  0.020
 AR1  plan-6  C32  0.020
 AR1  plan-6  C2   0.020
 AR1  plan-6  O2   0.020
 AR1  plan-6  N3   0.020
 AR1  plan-6  C13  0.020
 AR1  plan-6  HN3  0.020
 AR1  plan-7  C33  0.020
 AR1  plan-7  C3   0.020
 AR1  plan-7  O3   0.020
 AR1  plan-7  NT   0.020
 AR1  plan-7  C1T  0.020
 AR1  plan-7  HT   0.020

