# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:50:52 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (2R)-N~4~-hydroxy-2-(2-methylpropyl)-N~1~-[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
#
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
 RRS  RRS  (2R)-N~4~-hydroxy-2-(2-methylpropyl)-N~1~-[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]butanediamide  ligand  69  33  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RRS
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
 RRS  C1    C  C     0   0.528  -2.7949   0.6119  -3.4473
 RRS  O2    O  O     0  -0.462  -3.0953  -0.4768  -2.9942
 RRS  N1    N  NH1   0  -0.374  -3.4040   1.1731  -4.5092
 RRS  O1    O  OH1   0  -0.543  -4.5646   0.6386  -4.9821
 RRS  C2    C  CH2   0  -0.589  -1.6867   1.4693  -2.8745
 RRS  C3    C  CH1   0  -0.400  -0.4108   0.6534  -2.6131
 RRS  C4    C  C     0   0.560   0.4538   1.5148  -1.7049
 RRS  O3    O  O     0  -0.471   1.1332   2.4347  -2.1278
 RRS  N2    N  NH1   0  -0.668   0.3469   1.2296  -0.3864
 RRS  C5    C  CH1   0  -0.198   0.8349   2.0959   0.6607
 RRS  C6    C  C     0   0.553   2.1394   1.6230   1.3159
 RRS  O4    O  O     0  -0.497   2.6265   2.2860   2.2212
 RRS  N3    N  NH1   0  -0.635   2.6935   0.5134   0.8120
 RRS  C7    C  CH2   0  -0.296   4.0259   0.0345   1.1239
 RRS  C8    C  CH2   0  -0.444   4.1026  -1.3604   1.7406
 RRS  C9    C  CH2   0  -0.425   3.5631  -1.4720   3.1677
 RRS  C10   C  CH2   0  -0.423   2.0672  -1.7553   3.2519
 RRS  C11   C  CH2   0  -0.477   1.5170  -1.5689   4.6622
 RRS  C12   C  CH2   0  -0.300  -0.0068  -1.6014   4.7385
 RRS  N4    N  NR5   0  -0.524  -0.6071  -0.6720   3.7966
 RRS  C13   C  CH2   0  -0.400   0.2862   0.2904  -3.9244
 RRS  C14   C  CH1   0  -0.225   1.1928  -0.9398  -3.8686
 RRS  C15   C  CH3   0  -0.653   1.8326  -1.1731  -5.2335
 RRS  C16   C  CH3   0  -0.678   2.2604  -0.8560  -2.7840
 RRS  C17   C  CH2   0  -0.538  -0.2591   2.3517   1.7135
 RRS  C18   C  CR5   0  -0.015  -0.6838   1.0991   2.4056
 RRS  C19   C  CR15  0  -0.068  -0.1093   0.5738   3.5267
 RRS  C20   C  CR56  0  -0.004  -1.6256   0.1180   1.9522
 RRS  C21   C  CR56  0   0.365  -1.5335  -0.9808   2.8381
 RRS  C22   C  CR16  0  -0.388  -2.5220   0.0551   0.8772
 RRS  C23   C  CR16  0  -0.310  -2.3059  -2.1293   2.6636
 RRS  C24   C  CR16  0  -0.263  -3.2798  -1.0849   0.6980
 RRS  C25   C  CR16  0  -0.280  -3.1702  -2.1670   1.5855
 RRS  HN1   H  HNH1  0   0.416  -3.2566   2.1414  -4.7561
 RRS  HO1   H  HOH1  0   0.479  -4.3247   0.1342  -5.7698
 RRS  H21   H  HCH2  0   0.292  -2.0730   1.8902  -1.9402
 RRS  H22A  H  HCH2  0   0.274  -1.4565   2.3170  -3.5242
 RRS  H3    H  HCH1  0   0.269  -0.7039  -0.2600  -2.0845
 RRS  HN2   H  HNH1  0   0.417  -0.2511   0.4607  -0.1196
 RRS  H5    H  HCH1  0   0.295   1.0851   3.0543   0.1977
 RRS  HN3   H  HNH1  0   0.403   2.2020   0.0491   0.0657
 RRS  H71   H  HCH2  0   0.246   4.4914   0.7550   1.7951
 RRS  H72   H  HCH2  0   0.249   4.6101   0.0414   0.1998
 RRS  H81   H  HCH2  0   0.238   5.1624  -1.6273   1.7344
 RRS  H82   H  HCH2  0   0.222   3.6112  -2.0889   1.0872
 RRS  H91   H  HCH2  0   0.215   3.7884  -0.5422   3.7011
 RRS  H92   H  HCH2  0   0.227   4.1060  -2.2585   3.6989
 RRS  H101  H  HCH2  0   0.221   1.8638  -2.7742   2.9068
 RRS  H102  H  HCH2  0   0.235   1.5432  -1.0938   2.5599
 RRS  H111  H  HCH2  0   0.229   1.8788  -0.6213   5.0730
 RRS  H112  H  HCH2  0   0.248   1.9020  -2.3453   5.3286
 RRS  H121  H  HCH2  0   0.259  -0.3399  -1.3773   5.7541
 RRS  H122  H  HCH2  0   0.255  -0.3713  -2.5992   4.4946
 RRS  H131  H  HCH2  0   0.229   0.8510   1.1585  -4.2771
 RRS  H132  H  HCH2  0   0.235  -0.4740   0.1079  -4.6899
 RRS  H14   H  HCH1  0   0.220   0.5572  -1.8043  -3.6440
 RRS  H151  H  HCH3  0   0.227   2.4176  -2.0943  -5.2430
 RRS  H152  H  HCH3  0   0.225   1.0797  -1.2509  -6.0201
 RRS  H153  H  HCH3  0   0.215   2.5044  -0.3525  -5.4966
 RRS  H161  H  HCH3  0   0.223   2.8745   0.0410  -2.8884
 RRS  H162  H  HCH3  0   0.212   1.8166  -0.8520  -1.7869
 RRS  H163  H  HCH3  0   0.241   2.9241  -1.7209  -2.8253
 RRS  H171  H  HCH2  0   0.267   0.1262   3.0729   2.4335
 RRS  H172  H  HCH2  0   0.260  -1.1018   2.8317   1.2107
 RRS  H19   H  HCR5  0   0.284   0.6625   1.0058   4.1446
 RRS  H22   H  HCR6  0   0.251  -2.6278   0.8917   0.1956
 RRS  H23   H  HCR6  0   0.263  -2.2422  -2.9683   3.3444
 RRS  H24   H  HCR6  0   0.247  -3.9620  -1.1464  -0.1391
 RRS  H25   H  HCR6  0   0.250  -3.7773  -3.0487   1.4254

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
 RRS  C1   O2    double    1.217  0.020  1.217
 RRS  C1   N1    single    1.347  0.020  1.347
 RRS  C1   C2    single    1.514  0.020  1.514
 RRS  N1   O1    single    1.362  0.020  1.362
 RRS  N1   HN1   single    0.890  0.020  1.040
 RRS  O1   HO1   single    0.850  0.020  0.980
 RRS  C2   C3    single    1.537  0.020  1.537
 RRS  C2   H21   single    0.970  0.020  1.090
 RRS  C2   H22A  single    0.970  0.020  1.090
 RRS  C3   C4    single    1.521  0.020  1.521
 RRS  C3   C13   single    1.529  0.020  1.529
 RRS  C3   H3    single    0.970  0.020  1.090
 RRS  C4   O3    double    1.219  0.020  1.219
 RRS  C4   N2    single    1.353  0.020  1.353
 RRS  N2   C5    single    1.444  0.020  1.444
 RRS  N2   HN2   single    0.860  0.020  1.020
 RRS  C5   C6    single    1.535  0.020  1.535
 RRS  C5   C17   single    1.540  0.020  1.540
 RRS  C5   H5    single    0.970  0.020  1.090
 RRS  C6   O4    double    1.223  0.020  1.223
 RRS  C6   N3    single    1.339  0.020  1.339
 RRS  N3   C7    single    1.450  0.020  1.450
 RRS  N3   HN3   single    0.860  0.020  1.020
 RRS  C7   C8    single    1.527  0.020  1.527
 RRS  C7   H71   single    0.970  0.020  1.090
 RRS  C7   H72   single    0.970  0.020  1.090
 RRS  C8   C9    single    1.530  0.020  1.530
 RRS  C8   H81   single    0.970  0.020  1.090
 RRS  C8   H82   single    0.970  0.020  1.090
 RRS  C9   C10   single    1.525  0.020  1.525
 RRS  C9   H91   single    0.970  0.020  1.090
 RRS  C9   H92   single    0.970  0.020  1.090
 RRS  C10  C11   single    1.525  0.020  1.525
 RRS  C10  H101  single    0.970  0.020  1.090
 RRS  C10  H102  single    0.970  0.020  1.090
 RRS  C11  C12   single    1.526  0.020  1.526
 RRS  C11  H111  single    0.970  0.020  1.090
 RRS  C11  H112  single    0.970  0.020  1.090
 RRS  C12  N4    single    1.453  0.020  1.453
 RRS  C12  H121  single    0.970  0.020  1.090
 RRS  C12  H122  single    0.970  0.020  1.090
 RRS  N4   C19   aromatic  1.369  0.020  1.369
 RRS  N4   C21   aromatic  1.368  0.020  1.368
 RRS  C13  C14   single    1.529  0.020  1.529
 RRS  C13  H131  single    0.970  0.020  1.090
 RRS  C13  H132  single    0.970  0.020  1.090
 RRS  C14  C15   single    1.525  0.020  1.525
 RRS  C14  C16   single    1.524  0.020  1.524
 RRS  C14  H14   single    0.970  0.020  1.090
 RRS  C15  H151  single    0.970  0.020  1.090
 RRS  C15  H152  single    0.970  0.020  1.090
 RRS  C15  H153  single    0.970  0.020  1.090
 RRS  C16  H161  single    0.970  0.020  1.090
 RRS  C16  H162  single    0.970  0.020  1.090
 RRS  C16  H163  single    0.970  0.020  1.090
 RRS  C17  C18   single    1.493  0.020  1.493
 RRS  C17  H171  single    0.970  0.020  1.090
 RRS  C17  H172  single    0.970  0.020  1.090
 RRS  C18  C19   aromatic  1.365  0.020  1.365
 RRS  C18  C20   aromatic  1.434  0.020  1.434
 RRS  C19  H19   single    0.930  0.020  1.080
 RRS  C20  C21   aromatic  1.414  0.020  1.414
 RRS  C20  C22   single    1.401  0.020  1.401
 RRS  C21  C23   single    1.395  0.020  1.395
 RRS  C22  C24   aromatic  1.381  0.020  1.381
 RRS  C22  H22   single    0.930  0.020  1.080
 RRS  C23  C25   aromatic  1.382  0.020  1.382
 RRS  C23  H23   single    0.930  0.020  1.080
 RRS  C24  C25   aromatic  1.404  0.020  1.404
 RRS  C24  H24   single    0.930  0.020  1.080
 RRS  C25  H25   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
 RRS  C2    C1   N1    113.17  3.000
 RRS  C2    C1   O2    123.14  3.000
 RRS  N1    C1   O2    123.69  3.000
 RRS  HN1   N1   O1    114.56  3.000
 RRS  HN1   N1   C1    121.75  3.000
 RRS  O1    N1   C1    119.70  3.000
 RRS  HO1   O1   N1    106.05  3.000
 RRS  H22A  C2   H21   106.47  3.000
 RRS  H22A  C2   C3    109.76  3.000
 RRS  H21   C2   C3    110.60  3.000
 RRS  H22A  C2   C1    111.63  3.000
 RRS  H21   C2   C1    106.39  3.000
 RRS  C3    C2   C1    111.80  3.000
 RRS  H3    C3   C13   109.75  3.000
 RRS  H3    C3   C4    109.64  3.000
 RRS  C13   C3   C4    112.79  3.000
 RRS  H3    C3   C2    107.62  3.000
 RRS  C13   C3   C2    111.02  3.000
 RRS  C4    C3   C2    105.83  3.000
 RRS  N2    C4   O3    122.75  3.000
 RRS  N2    C4   C3    114.67  3.000
 RRS  O3    C4   C3    122.46  3.000
 RRS  HN2   N2   C5    117.73  3.000
 RRS  HN2   N2   C4    117.69  3.000
 RRS  C5    N2   C4    123.60  3.000
 RRS  H5    C5   C17   107.85  3.000
 RRS  H5    C5   C6    104.86  3.000
 RRS  C17   C5   C6    111.30  3.000
 RRS  H5    C5   N2    107.23  3.000
 RRS  C17   C5   N2    110.82  3.000
 RRS  C6    C5   N2    114.33  3.000
 RRS  N3    C6   O4    124.27  3.000
 RRS  N3    C6   C5    116.52  3.000
 RRS  O4    C6   C5    119.17  3.000
 RRS  HN3   N3   C7    117.11  3.000
 RRS  HN3   N3   C6    117.34  3.000
 RRS  C7    N3   C6    124.97  3.000
 RRS  H72   C7   H71   106.75  3.000
 RRS  H72   C7   C8    108.68  3.000
 RRS  H71   C7   C8    109.51  3.000
 RRS  H72   C7   N3    107.89  3.000
 RRS  H71   C7   N3    107.87  3.000
 RRS  C8    C7   N3    115.77  3.000
 RRS  H82   C8   H81   105.62  3.000
 RRS  H82   C8   C9    110.48  3.000
 RRS  H81   C8   C9    109.24  3.000
 RRS  H82   C8   C7    110.13  3.000
 RRS  H81   C8   C7    105.63  3.000
 RRS  C9    C8   C7    115.19  3.000
 RRS  H92   C9   H91   105.77  3.000
 RRS  H92   C9   C10   109.06  3.000
 RRS  H91   C9   C10   109.43  3.000
 RRS  H92   C9   C8    109.30  3.000
 RRS  H91   C9   C8    108.66  3.000
 RRS  C10   C9   C8    114.27  3.000
 RRS  H102  C10  H101  105.97  3.000
 RRS  H102  C10  C11   109.82  3.000
 RRS  H101  C10  C11   109.77  3.000
 RRS  H102  C10  C9    108.86  3.000
 RRS  H101  C10  C9    109.74  3.000
 RRS  C11   C10  C9    112.47  3.000
 RRS  H112  C11  H111  105.65  3.000
 RRS  H112  C11  C12   107.82  3.000
 RRS  H111  C11  C12   109.26  3.000
 RRS  H112  C11  C10   110.48  3.000
 RRS  H111  C11  C10   109.49  3.000
 RRS  C12   C11  C10   113.82  3.000
 RRS  H122  C12  H121  107.09  3.000
 RRS  H122  C12  N4    107.60  3.000
 RRS  H121  C12  N4    110.21  3.000
 RRS  H122  C12  C11   110.02  3.000
 RRS  H121  C12  C11   110.29  3.000
 RRS  N4    C12  C11   111.50  3.000
 RRS  C21   N4   C19   108.27  3.000
 RRS  C21   N4   C12   126.12  3.000
 RRS  C19   N4   C12   124.05  3.000
 RRS  H132  C13  H131  105.39  3.000
 RRS  H132  C13  C14   107.65  3.000
 RRS  H131  C13  C14   110.12  3.000
 RRS  H132  C13  C3    108.84  3.000
 RRS  H131  C13  C3    108.87  3.000
 RRS  C14   C13  C3    115.47  3.000
 RRS  H14   C14  C16   107.68  3.000
 RRS  H14   C14  C15   107.82  3.000
 RRS  C16   C14  C15   110.57  3.000
 RRS  H14   C14  C13   107.34  3.000
 RRS  C16   C14  C13   113.39  3.000
 RRS  C15   C14  C13   109.82  3.000
 RRS  H153  C15  H152  107.71  3.000
 RRS  H153  C15  H151  107.60  3.000
 RRS  H152  C15  H151  107.65  3.000
 RRS  H153  C15  C14   111.01  3.000
 RRS  H152  C15  C14   111.49  3.000
 RRS  H151  C15  C14   111.21  3.000
 RRS  H163  C16  H162  106.55  3.000
 RRS  H163  C16  H161  107.78  3.000
 RRS  H162  C16  H161  108.24  3.000
 RRS  H163  C16  C14   110.83  3.000
 RRS  H162  C16  C14   111.44  3.000
 RRS  H161  C16  C14   111.78  3.000
 RRS  H172  C17  H171  106.63  3.000
 RRS  H172  C17  C18   111.26  3.000
 RRS  H171  C17  C18   110.47  3.000
 RRS  H172  C17  C5    107.84  3.000
 RRS  H171  C17  C5    108.09  3.000
 RRS  C18   C17  C5    112.32  3.000
 RRS  C20   C18  C19   105.84  3.000
 RRS  C20   C18  C17   127.92  3.000
 RRS  C19   C18  C17   125.73  3.000
 RRS  H19   C19  C18   128.13  3.000
 RRS  H19   C19  N4    120.78  3.000
 RRS  C18   C19  N4    111.05  3.000
 RRS  C22   C20  C21   119.17  3.000
 RRS  C22   C20  C18   133.92  3.000
 RRS  C21   C20  C18   106.90  3.000
 RRS  C23   C21  C20   121.67  3.000
 RRS  C23   C21  N4    130.41  3.000
 RRS  C20   C21  N4    107.91  3.000
 RRS  H22   C22  C24   120.13  3.000
 RRS  H22   C22  C20   120.67  3.000
 RRS  C24   C22  C20   119.20  3.000
 RRS  H23   C23  C25   120.41  3.000
 RRS  H23   C23  C21   121.80  3.000
 RRS  C25   C23  C21   117.79  3.000
 RRS  H24   C24  C25   119.65  3.000
 RRS  H24   C24  C22   119.58  3.000
 RRS  C25   C24  C22   120.77  3.000
 RRS  H25   C25  C24   119.38  3.000
 RRS  H25   C25  C23   119.22  3.000
 RRS  C24   C25  C23   121.39  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
 RRS  CONST_01  C20   C18  C19  N4      0.00   0.0  0
 RRS  CONST_02  C18   C20  C21  N4      0.00   0.0  0
 RRS  CONST_03  C22   C20  C21  N4    180.00   0.0  0
 RRS  CONST_04  C25   C23  C21  N4    180.00   0.0  0
 RRS  CONST_05  C21   N4   C19  C18     0.00   0.0  0
 RRS  CONST_06  C23   C21  C20  C18   180.00   0.0  0
 RRS  CONST_07  C24   C22  C20  C18   180.00   0.0  0
 RRS  CONST_08  C20   C21  N4   C19     0.00   0.0  0
 RRS  CONST_09  C23   C21  N4   C19   180.00   0.0  0
 RRS  CONST_10  C21   C20  C18  C19     0.00   0.0  0
 RRS  CONST_11  C22   C20  C18  C19   180.00   0.0  0
 RRS  CONST_12  C25   C23  C21  C20     0.00   0.0  0
 RRS  CONST_13  C25   C24  C22  C20     0.00   0.0  0
 RRS  CONST_14  C24   C22  C20  C21     0.00   0.0  0
 RRS  CONST_15  C24   C25  C23  C21     0.00   0.0  0
 RRS  CONST_16  C23   C21  C20  C22     0.00   0.0  0
 RRS  CONST_17  C23   C25  C24  C22     0.00   0.0  0
 RRS  CONST_18  C7    N3   C6   C5    180.00   0.0  0
 RRS  CONST_19  C7    N3   C6   O4      0.00   0.0  0
 RRS  CONST_20  H19   C19  N4   C12     0.00   0.0  0
 RRS  CONST_21  H23   C23  C21  N4      0.00   0.0  0
 RRS  CONST_22  H22   C22  C20  C18     0.00   0.0  0
 RRS  CONST_23  H24   C24  C22  C20   180.00   0.0  0
 RRS  CONST_24  H25   C25  C23  C21   180.00   0.0  0
 RRS  CONST_25  HN3   N3   C6   C5      0.00   0.0  0
 RRS  CONST_26  C5    N2   C4   C3    180.00   0.0  0
 RRS  CONST_27  C5    N2   C4   O3      0.00   0.0  0
 RRS  CONST_28  O1    N1   C1   O2      0.00   0.0  0
 RRS  CONST_29  C2    C1   N1   O1    180.00   0.0  0
 RRS  CONST_30  HN1   N1   C1   O2    180.00   0.0  0
 RRS  CONST_31  HN2   N2   C4   C3      0.00   0.0  0
 RRS  Var_01    C19   C18  C17  C5     88.24  30.0  1
 RRS  Var_02    C8    C7   N3   C6    120.69  30.0  1
 RRS  Var_03    C9    C8   C7   N3    -69.57  30.0  1
 RRS  Var_04    C10   C9   C8   C7     87.76  30.0  1
 RRS  Var_05    C11   C10  C9   C8   -167.93  30.0  1
 RRS  Var_06    C12   C11  C10  C9    169.78  30.0  1
 RRS  Var_07    N4    C12  C11  C10   -52.33  30.0  1
 RRS  Var_08    C19   N4   C12  C11   -39.17  30.0  1
 RRS  Var_09    C3    C2   C1   O2     46.38  30.0  3
 RRS  Var_10    C15   C14  C13  C3   -179.29  30.0  3
 RRS  Var_11    H151  C15  C14  C13  -175.16  30.0  3
 RRS  Var_12    H161  C16  C14  C13   -55.88  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
 RRS  chir_01  C3  C2  C4  C13  positiv
 RRS  chir_02  C5  N2  C6  C17  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
 RRS  plan-1  C12  0.020
 RRS  plan-1  N4   0.020
 RRS  plan-1  C17  0.020
 RRS  plan-1  C18  0.020
 RRS  plan-1  C19  0.020
 RRS  plan-1  C20  0.020
 RRS  plan-1  C21  0.020
 RRS  plan-1  C22  0.020
 RRS  plan-1  C23  0.020
 RRS  plan-1  C24  0.020
 RRS  plan-1  C25  0.020
 RRS  plan-1  H19  0.020
 RRS  plan-1  H22  0.020
 RRS  plan-1  H23  0.020
 RRS  plan-1  H24  0.020
 RRS  plan-1  H25  0.020
 RRS  plan-2  C1   0.020
 RRS  plan-2  O2   0.020
 RRS  plan-2  N1   0.020
 RRS  plan-2  O1   0.020
 RRS  plan-2  C2   0.020
 RRS  plan-2  HN1  0.020
 RRS  plan-3  C3   0.020
 RRS  plan-3  C4   0.020
 RRS  plan-3  O3   0.020
 RRS  plan-3  N2   0.020
 RRS  plan-3  C5   0.020
 RRS  plan-3  HN2  0.020
 RRS  plan-4  C5   0.020
 RRS  plan-4  C6   0.020
 RRS  plan-4  O4   0.020
 RRS  plan-4  N3   0.020
 RRS  plan-4  C7   0.020
 RRS  plan-4  HN3  0.020

