# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 02:40:45 2022
#   Inital geometry file: a 145 line input string
#   Ligand name: 4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1C[C@@H](Nc2ccc3ccsc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(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
 RN5  RN5  "4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid"  ligand  56  33  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RN5
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
 RN5  N1   N  NT     0  -0.563  21.5387  70.8008  50.0203
 RN5  C7   C  CR56   0   0.150  19.4109  76.3465  54.5990
 RN5  C8   C  CR15   0  -0.198  19.5411  77.7358  54.9303
 RN5  C9   C  CR15   0  -0.480  20.3061  78.4134  54.0475
 RN5  O1   O  O      0  -0.586  25.4722  72.0382  59.8305
 RN5  C1   C  CH1    0  -0.085  20.1741  70.2483  50.1035
 RN5  C5   C  CR16   0  -0.373  20.1388  74.7225  52.9080
 RN5  C6   C  CR56   0  -0.199  20.1104  76.0132  53.4297
 RN5  C4   C  CR6    0   0.370  19.4256  73.7213  53.5644
 RN5  C3   C  CH1    0  -0.118  20.1054  71.9529  51.9735
 RN5  C2   C  CH2    0  -0.475  19.4947  70.6665  51.4155
 RN5  N    N  NH1    0  -0.700  19.3483  72.4336  53.0920
 RN5  C    C  CH3    0  -0.653  20.1778  68.7370  49.9320
 RN5  O    O  OC    -1  -0.586  27.3515  72.5801  58.7567
 RN5  C10  C  CR16   0  -0.303  18.7165  75.3226  55.2573
 RN5  C11  C  CR16   0  -0.342  18.7224  74.0467  54.7501
 RN5  C12  C  C      0   0.122  21.5504  71.6194  52.2639
 RN5  C13  C  C      0   0.287  22.2374  70.9834  51.2293
 RN5  C14  C  C1     0  -0.253  23.5270  70.5147  51.4388
 RN5  C15  C  C1     0  -0.334  24.1539  70.7402  52.6537
 RN5  C16  C  C      0   0.112  23.4921  71.3935  53.6935
 RN5  C17  C  C1     0  -0.418  22.1753  71.8100  53.4833
 RN5  C18  C  CR6    0   0.077  24.1597  71.6187  54.9901
 RN5  C19  C  CR16   0  -0.300  23.4646  71.4885  56.1939
 RN5  C20  C  CR16   0  -0.276  24.1026  71.6844  57.4085
 RN5  C21  C  CR6    0  -0.108  25.4516  72.0269  57.4687
 RN5  C22  C  CR16   0  -0.276  26.1409  72.1677  56.2668
 RN5  C23  C  CR16   0  -0.298  25.5110  71.9642  55.0495
 RN5  C24  C  C      0   0.393  26.1552  72.2353  58.8074
 RN5  C25  C  C      0   0.501  22.0260  71.1621  48.7968
 RN5  C26  C  CH3    0  -0.793  23.3239  71.9318  48.7417
 RN5  O2   O  O      0  -0.477  21.4160  70.8952  47.7738
 RN5  S    S  S2     0   0.182  20.9086  77.4047  52.7696
 RN5  H    H  HCH1   0   0.259  19.6177  70.6974  49.2813
 RN5  H8   H  HCR6   0   0.270  20.7145  74.5165  52.0159
 RN5  H1   H  HCH1   0   0.262  20.0602  72.7095  51.1810
 RN5  H5   H  HCH2   0   0.268  18.4277  70.8002  51.2307
 RN5  H6   H  HCH2   0   0.242  19.5976  69.8787  52.1680
 RN5  H7   H  HNH1   0   0.385  19.0508  71.7344  53.7552
 RN5  H3   H  HCH3   0   0.234  19.1597  68.3498  49.9902
 RN5  H2   H  HCH3   0   0.239  20.5935  68.4503  48.9672
 RN5  H4   H  HCH3   0   0.227  20.7630  68.2587  50.7190
 RN5  H11  H  HCR6   0   0.253  18.1684  75.5369  56.1666
 RN5  H12  H  HCR6   0   0.259  18.1736  73.2649  55.2616
 RN5  H13  H  H      0   0.269  24.0422  69.9635  50.6631
 RN5  H14  H  H      0   0.254  25.1582  70.3648  52.8042
 RN5  H15  H  H      0   0.255  21.6411  72.3100  54.2817
 RN5  H16  H  HCR6   0   0.244  22.4190  71.2046  56.1840
 RN5  H17  H  HCR6   0   0.240  23.5435  71.5626  58.3270
 RN5  H18  H  HCR6   0   0.240  27.1862  72.4460  56.2835
 RN5  H19  H  HCR6   0   0.244  26.0726  72.0962  54.1324
 RN5  H22  H  HCH3   0   0.270  23.3290  72.5207  47.8269
 RN5  H20  H  HCH3   0   0.262  23.4745  72.5955  49.5908
 RN5  H21  H  HCH3   0   0.272  24.1764  71.2532  48.6957
 RN5  H9   H  HCR5   0   0.264  19.0776  78.1931  55.7936
 RN5  H10  H  HCR5   0   0.291  20.5617  79.4618  54.0627

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
 RN5  O2   C25  double    1.221  0.020  1.221
 RN5  C26  C25  single    1.510  0.020  1.510
 RN5  C25  N1   single    1.366  0.020  1.366
 RN5  C    C1   single    1.521  0.020  1.521
 RN5  N1   C1   single    1.475  0.020  1.475
 RN5  N1   C13  single    1.408  0.020  1.408
 RN5  C1   C2   single    1.536  0.020  1.536
 RN5  C13  C14  aromatic  1.388  0.020  1.388
 RN5  C13  C12  aromatic  1.395  0.020  1.395
 RN5  C14  C15  aromatic  1.386  0.020  1.386
 RN5  C2   C3   single    1.529  0.020  1.529
 RN5  C3   C12  single    1.511  0.020  1.511
 RN5  C3   N    single    1.434  0.020  1.434
 RN5  C12  C17  aromatic  1.383  0.020  1.383
 RN5  C15  C16  aromatic  1.395  0.020  1.395
 RN5  S    C6   aromatic  1.735  0.020  1.735
 RN5  S    C9   aromatic  1.736  0.020  1.736
 RN5  C5   C6   aromatic  1.392  0.020  1.392
 RN5  C5   C4   aromatic  1.394  0.020  1.394
 RN5  N    C4   single    1.374  0.020  1.374
 RN5  C17  C16  aromatic  1.397  0.020  1.397
 RN5  C16  C18  single    1.476  0.020  1.476
 RN5  C6   C7   aromatic  1.403  0.020  1.403
 RN5  C4   C11  aromatic  1.416  0.020  1.416
 RN5  C9   C8   aromatic  1.350  0.020  1.350
 RN5  C7   C8   aromatic  1.434  0.020  1.434
 RN5  C7   C10  aromatic  1.401  0.020  1.401
 RN5  C11  C10  aromatic  1.373  0.020  1.373
 RN5  C18  C23  aromatic  1.396  0.020  1.396
 RN5  C18  C19  aromatic  1.396  0.020  1.396
 RN5  C23  C22  aromatic  1.386  0.020  1.386
 RN5  C19  C20  aromatic  1.386  0.020  1.386
 RN5  C22  C21  aromatic  1.393  0.020  1.393
 RN5  C20  C21  aromatic  1.393  0.020  1.393
 RN5  C21  C24  single    1.527  0.020  1.527
 RN5  C24  O1   deloc     1.246  0.020  1.246
 RN5  C24  O    deloc     1.246  0.020  1.246
 RN5  C8   H9   single    0.930  0.020  1.080
 RN5  C9   H10  single    0.930  0.020  1.080
 RN5  C1   H    single    0.970  0.020  1.090
 RN5  C5   H8   single    0.930  0.020  1.080
 RN5  C3   H1   single    0.970  0.020  1.090
 RN5  C2   H5   single    0.970  0.020  1.090
 RN5  C2   H6   single    0.970  0.020  1.090
 RN5  N    H7   single    0.890  0.020  1.040
 RN5  C    H3   single    0.970  0.020  1.090
 RN5  C    H2   single    0.970  0.020  1.090
 RN5  C    H4   single    0.970  0.020  1.090
 RN5  C10  H11  single    0.930  0.020  1.080
 RN5  C11  H12  single    0.930  0.020  1.080
 RN5  C14  H13  single    0.930  0.020  1.080
 RN5  C15  H14  single    0.930  0.020  1.080
 RN5  C17  H15  single    0.930  0.020  1.080
 RN5  C19  H16  single    0.930  0.020  1.080
 RN5  C20  H17  single    0.930  0.020  1.080
 RN5  C22  H18  single    0.930  0.020  1.080
 RN5  C23  H19  single    0.930  0.020  1.080
 RN5  C26  H22  single    0.970  0.020  1.090
 RN5  C26  H20  single    0.970  0.020  1.090
 RN5  C26  H21  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
 RN5  C25  N1   C13  123.90  3.000
 RN5  C13  N1   C1   117.34  3.000
 RN5  C25  N1   C1   118.68  3.000
 RN5  C10  C7   C6   117.72  3.000
 RN5  C10  C7   C8   130.10  3.000
 RN5  C6   C7   C8   112.18  3.000
 RN5  H9   C8   C9   123.54  3.000
 RN5  H9   C8   C7   123.72  3.000
 RN5  C9   C8   C7   112.73  3.000
 RN5  H10  C9   S    119.52  3.000
 RN5  H10  C9   C8   127.76  3.000
 RN5  S    C9   C8   112.73  3.000
 RN5  H    C1   C    109.01  3.000
 RN5  H    C1   C2   107.85  3.000
 RN5  C    C1   C2   111.59  3.000
 RN5  H    C1   N1   105.99  3.000
 RN5  C2   C1   N1   110.83  3.000
 RN5  C    C1   N1   111.33  3.000
 RN5  H8   C5   C4   121.61  3.000
 RN5  H8   C5   C6   119.76  3.000
 RN5  C4   C5   C6   118.62  3.000
 RN5  S    C6   C5   126.27  3.000
 RN5  C5   C6   C7   122.87  3.000
 RN5  S    C6   C7   110.86  3.000
 RN5  C11  C4   N    118.38  3.000
 RN5  C11  C4   C5   118.90  3.000
 RN5  N    C4   C5   122.70  3.000
 RN5  H1   C3   C12  109.30  3.000
 RN5  H1   C3   N    108.10  3.000
 RN5  C12  C3   N    115.41  3.000
 RN5  H1   C3   C2   107.46  3.000
 RN5  N    C3   C2   110.84  3.000
 RN5  C12  C3   C2   105.45  3.000
 RN5  H6   C2   H5   107.26  3.000
 RN5  H6   C2   C3   108.48  3.000
 RN5  H5   C2   C3   110.44  3.000
 RN5  H6   C2   C1   110.48  3.000
 RN5  H5   C2   C1   108.74  3.000
 RN5  C3   C2   C1   111.36  3.000
 RN5  H7   N    C3   115.87  3.000
 RN5  H7   N    C4   116.12  3.000
 RN5  C3   N    C4   123.57  3.000
 RN5  H4   C    H2   108.59  3.000
 RN5  H4   C    H3   107.85  3.000
 RN5  H2   C    H3   108.07  3.000
 RN5  H4   C    C1   110.82  3.000
 RN5  H2   C    C1   111.25  3.000
 RN5  H3   C    C1   110.15  3.000
 RN5  H11  C10  C11  119.75  3.000
 RN5  H11  C10  C7   120.04  3.000
 RN5  C11  C10  C7   120.21  3.000
 RN5  H12  C11  C10  119.60  3.000
 RN5  H12  C11  C4   118.74  3.000
 RN5  C10  C11  C4   121.66  3.000
 RN5  C17  C12  C13  119.60  3.000
 RN5  C17  C12  C3   124.81  3.000
 RN5  C13  C12  C3   115.40  3.000
 RN5  C14  C13  C12  119.96  3.000
 RN5  C12  C13  N1   116.83  3.000
 RN5  C14  C13  N1   123.14  3.000
 RN5  H13  C14  C15  119.74  3.000
 RN5  H13  C14  C13  120.41  3.000
 RN5  C15  C14  C13  119.85  3.000
 RN5  H14  C15  C16  119.92  3.000
 RN5  H14  C15  C14  119.03  3.000
 RN5  C16  C15  C14  121.01  3.000
 RN5  C18  C16  C17  120.87  3.000
 RN5  C18  C16  C15  120.79  3.000
 RN5  C17  C16  C15  118.34  3.000
 RN5  H15  C17  C16  119.45  3.000
 RN5  H15  C17  C12  119.38  3.000
 RN5  C16  C17  C12  121.15  3.000
 RN5  C23  C18  C19  117.93  3.000
 RN5  C19  C18  C16  121.21  3.000
 RN5  C23  C18  C16  120.87  3.000
 RN5  H16  C19  C20  119.29  3.000
 RN5  H16  C19  C18  119.81  3.000
 RN5  C20  C19  C18  120.88  3.000
 RN5  H17  C20  C21  119.42  3.000
 RN5  H17  C20  C19  119.35  3.000
 RN5  C21  C20  C19  121.23  3.000
 RN5  C24  C21  C22  120.99  3.000
 RN5  C24  C21  C20  121.18  3.000
 RN5  C22  C21  C20  117.83  3.000
 RN5  H18  C22  C23  119.38  3.000
 RN5  H18  C22  C21  119.40  3.000
 RN5  C23  C22  C21  121.22  3.000
 RN5  H19  C23  C22  119.35  3.000
 RN5  H19  C23  C18  119.72  3.000
 RN5  C22  C23  C18  120.91  3.000
 RN5  C21  C24  O    116.40  3.000
 RN5  O    C24  O1   127.12  3.000
 RN5  C21  C24  O1   116.48  3.000
 RN5  O2   C25  C26  120.69  3.000
 RN5  C26  C25  N1   118.31  3.000
 RN5  O2   C25  N1   120.98  3.000
 RN5  H21  C26  H20  107.71  3.000
 RN5  H21  C26  H22  107.33  3.000
 RN5  H20  C26  H22  108.99  3.000
 RN5  H21  C26  C25  110.87  3.000
 RN5  H20  C26  C25  113.66  3.000
 RN5  H22  C26  C25  108.09  3.000
 RN5  C6   S    C9    91.50  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
 RN5  CONST_01  C9   S    C6   C7      0.00   0.0  0
 RN5  CONST_02  C4   C5   C6   C7      0.00   0.0  0
 RN5  CONST_03  S    C9   C8   C7      0.00   0.0  0
 RN5  CONST_04  C4   C11  C10  C7      0.00   0.0  0
 RN5  CONST_05  C6   S    C9   C8      0.00   0.0  0
 RN5  CONST_06  S    C6   C7   C8      0.00   0.0  0
 RN5  CONST_07  C5   C6   C7   C8    180.00   0.0  0
 RN5  CONST_08  C11  C10  C7   C8    180.00   0.0  0
 RN5  CONST_09  C5   C6   S    C9    180.00   0.0  0
 RN5  CONST_10  C6   C7   C8   C9      0.00   0.0  0
 RN5  CONST_11  C10  C7   C8   C9    180.00   0.0  0
 RN5  CONST_12  C10  C7   C6   C5      0.00   0.0  0
 RN5  CONST_13  C10  C11  C4   C5      0.00   0.0  0
 RN5  CONST_14  C11  C4   C5   C6      0.00   0.0  0
 RN5  CONST_15  C11  C10  C7   C6      0.00   0.0  0
 RN5  CONST_16  S    C6   C5   C4    180.00   0.0  0
 RN5  CONST_17  S    C6   C7   C10   180.00   0.0  0
 RN5  CONST_18  C15  C14  C13  C12     0.00   0.0  0
 RN5  CONST_19  C15  C16  C17  C12     0.00   0.0  0
 RN5  CONST_20  C18  C16  C17  C12   180.00   0.0  0
 RN5  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 RN5  CONST_22  C16  C17  C12  C13     0.00   0.0  0
 RN5  CONST_23  C17  C12  C13  C14     0.00   0.0  0
 RN5  CONST_24  C17  C16  C15  C14     0.00   0.0  0
 RN5  CONST_25  C18  C16  C15  C14   180.00   0.0  0
 RN5  CONST_28  C22  C23  C18  C16   180.00   0.0  0
 RN5  CONST_29  C20  C19  C18  C16   180.00   0.0  0
 RN5  CONST_32  C21  C22  C23  C18     0.00   0.0  0
 RN5  CONST_33  C21  C20  C19  C18     0.00   0.0  0
 RN5  CONST_34  C22  C23  C18  C19     0.00   0.0  0
 RN5  CONST_35  C22  C21  C20  C19     0.00   0.0  0
 RN5  CONST_36  C23  C18  C19  C20     0.00   0.0  0
 RN5  CONST_37  C23  C22  C21  C20     0.00   0.0  0
 RN5  CONST_38  N    C4   C5   C6    180.00   0.0  0
 RN5  CONST_39  C10  C11  C4   N     180.00   0.0  0
 RN5  CONST_40  C24  C21  C20  C19   180.00   0.0  0
 RN5  CONST_41  C24  C21  C22  C23   180.00   0.0  0
 RN5  CONST_42  C3   N    C4   C5      0.00   0.0  0
 RN5  CONST_43  C11  C4   N    C3    180.00   0.0  0
 RN5  CONST_44  H13  C14  C13  N1      0.00   0.0  0
 RN5  CONST_45  H8   C5   C6   C7    180.00   0.0  0
 RN5  CONST_46  H10  C9   C8   C7    180.00   0.0  0
 RN5  CONST_47  H12  C11  C10  C7    180.00   0.0  0
 RN5  CONST_48  H11  C10  C7   C8      0.00   0.0  0
 RN5  CONST_49  H12  C11  C4   C5    180.00   0.0  0
 RN5  CONST_50  H10  C9   S    C6    180.00   0.0  0
 RN5  CONST_51  H9   C8   C7   C6    180.00   0.0  0
 RN5  CONST_52  H11  C10  C7   C6    180.00   0.0  0
 RN5  CONST_53  H11  C10  C11  C4    180.00   0.0  0
 RN5  CONST_54  H15  C17  C12  C3      0.00   0.0  0
 RN5  CONST_55  H9   C8   C7   C10     0.00   0.0  0
 RN5  CONST_56  H8   C5   C4   C11   180.00   0.0  0
 RN5  CONST_57  H13  C14  C13  C12   180.00   0.0  0
 RN5  CONST_58  H14  C15  C14  C13   180.00   0.0  0
 RN5  CONST_59  H15  C17  C12  C13   180.00   0.0  0
 RN5  CONST_60  H15  C17  C16  C15   180.00   0.0  0
 RN5  CONST_61  H13  C14  C15  C16   180.00   0.0  0
 RN5  CONST_62  H19  C23  C18  C16     0.00   0.0  0
 RN5  CONST_63  H16  C19  C18  C16     0.00   0.0  0
 RN5  CONST_64  H14  C15  C16  C17   180.00   0.0  0
 RN5  CONST_65  H14  C15  C16  C18     0.00   0.0  0
 RN5  CONST_66  H15  C17  C16  C18     0.00   0.0  0
 RN5  CONST_67  H18  C22  C23  C18   180.00   0.0  0
 RN5  CONST_68  H17  C20  C19  C18   180.00   0.0  0
 RN5  CONST_69  H19  C23  C18  C19   180.00   0.0  0
 RN5  CONST_70  H18  C22  C21  C20   180.00   0.0  0
 RN5  CONST_71  H19  C23  C22  C21   180.00   0.0  0
 RN5  CONST_72  H16  C19  C20  C21   180.00   0.0  0
 RN5  CONST_73  H17  C20  C21  C22   180.00   0.0  0
 RN5  CONST_74  H16  C19  C18  C23   180.00   0.0  0
 RN5  CONST_75  H8   C5   C6   S       0.00   0.0  0
 RN5  CONST_76  H9   C8   C9   S     180.00   0.0  0
 RN5  CONST_77  O2   C25  N1   C1      0.00   0.0  0
 RN5  CONST_78  C26  C25  N1   C1    180.00   0.0  0
 RN5  CONST_79  O2   C25  N1   C13   180.00   0.0  0
 RN5  CONST_80  C26  C25  N1   C13     0.00   0.0  0
 RN5  Var_01    C14  C13  N1   C1    129.56  30.0  1
 RN5  Var_02    C12  C13  N1   C1    -47.64  30.0  1
 RN5  Var_03    C25  N1   C13  C12   129.15  30.0  1
 RN5  Var_04    C25  N1   C13  C14   -53.65  30.0  1
 RN5  Var_05    C22  C21  C24  O1   -177.34  30.0  2
 RN5  Var_06    C20  C21  C24  O1      2.38  30.0  2
 RN5  Var_07    C22  C21  C24  O       2.44  30.0  2
 RN5  Var_08    C20  C21  C24  O    -177.84  30.0  2
 RN5  Var_09    H22  C26  C25  N1   -153.80  30.0  3
 RN5  Var_10    H20  C26  C25  N1    -32.68  30.0  3
 RN5  Var_11    H21  C26  C25  N1     88.82  30.0  3
 RN5  Var_12    H22  C26  C25  O2     24.71  30.0  3
 RN5  Var_13    H20  C26  C25  O2    145.83  30.0  3
 RN5  Var_14    H21  C26  C25  O2    -92.67  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
 RN5  chir_01  C1  C  N1   C2  positiv
 RN5  chir_02  C3  N  C12  C2  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
 RN5  plan-1  C16  0.020
 RN5  plan-1  C18  0.020
 RN5  plan-1  C19  0.020
 RN5  plan-1  C20  0.020
 RN5  plan-1  C21  0.020
 RN5  plan-1  C22  0.020
 RN5  plan-1  C23  0.020
 RN5  plan-1  C24  0.020
 RN5  plan-1  H16  0.020
 RN5  plan-1  H17  0.020
 RN5  plan-1  H18  0.020
 RN5  plan-1  H19  0.020
 RN5  plan-2  C7   0.020
 RN5  plan-2  C8   0.020
 RN5  plan-2  C9   0.020
 RN5  plan-2  C5   0.020
 RN5  plan-2  C6   0.020
 RN5  plan-2  C4   0.020
 RN5  plan-2  N    0.020
 RN5  plan-2  C10  0.020
 RN5  plan-2  C11  0.020
 RN5  plan-2  S    0.020
 RN5  plan-2  H8   0.020
 RN5  plan-2  H11  0.020
 RN5  plan-2  H12  0.020
 RN5  plan-2  H9   0.020
 RN5  plan-2  H10  0.020
 RN5  plan-3  N1   0.020
 RN5  plan-3  C3   0.020
 RN5  plan-3  C12  0.020
 RN5  plan-3  C13  0.020
 RN5  plan-3  C14  0.020
 RN5  plan-3  C15  0.020
 RN5  plan-3  C16  0.020
 RN5  plan-3  C17  0.020
 RN5  plan-3  C18  0.020
 RN5  plan-3  H13  0.020
 RN5  plan-3  H14  0.020
 RN5  plan-3  H15  0.020
 RN5  plan-4  N1   0.020
 RN5  plan-4  C1   0.020
 RN5  plan-4  C13  0.020
 RN5  plan-4  C25  0.020
 RN5  plan-4  C26  0.020
 RN5  plan-4  O2   0.020
 RN5  plan-5  C4   0.020
 RN5  plan-5  C3   0.020
 RN5  plan-5  N    0.020
 RN5  plan-5  H7   0.020
 RN5  plan-6  O1   0.020
 RN5  plan-6  O    0.020
 RN5  plan-6  C21  0.020
 RN5  plan-6  C24  0.020

