# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 13:27:05 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]([C@@H](Cc1ccccc1)NC(=O)[C@H]2CCC(=O)N2Cc3ccccc3)C(=O)NCc4ccccn4
#
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
 R8H  R8H  (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide  ligand  66  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R8H
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
 R8H  N1   N  NR5   0  -0.451   4.9490  -1.2363  25.0206
 R8H  N3   N  N     0  -0.427   5.7614   0.2110  17.6941
 R8H  C4   C  CR16  0  -0.305   5.6863  -6.8200  23.7816
 R8H  C5   C  CR16  0  -0.241   4.9237  -7.1792  24.8844
 R8H  C6   C  CR16  0  -0.271   5.2275  -6.6659  26.1393
 R8H  C7   C  CR16  0  -0.238   6.2937  -5.7885  26.2794
 R8H  C8   C  CR16  0  -0.316   7.0552  -5.4337  25.1726
 R8H  C10  C  CR15  0  -0.177   6.0578  -1.4628  24.1168
 R8H  C13  C  CR5   0   0.546   4.6900   0.0797  25.2138
 R8H  C15  C  CR6   0   0.153   3.1288  -2.8002  25.7455
 R8H  C17  C  CR16  0  -0.243   0.7281  -2.6424  25.9950
 R8H  C20  C  CR16  0  -0.277   2.9593  -4.0466  25.1497
 R8H  C22  C  CH2   0  -0.350   7.5055  -1.3979  18.0797
 R8H  C24  C  CR16  0  -0.323   6.9032   0.3894  19.7775
 R8H  C26  C  CR16  0  -0.327   5.1893   1.9578  19.2210
 R8H  O3   O  O     0  -0.480   5.9719  -3.2330  19.4982
 R8H  N2   N  NH1   0  -0.633   7.9752  -2.2679  19.1263
 R8H  C23  C  CR6   0   0.240   6.6778  -0.2266  18.5512
 R8H  C27  C  CR16  0  -0.077   5.0386   1.2748  18.0250
 R8H  C25  C  CR16  0  -0.154   6.1457   1.4993  20.1148
 R8H  C    C  CH1   0  -0.083   7.8584  -4.1406  20.6661
 R8H  O    O  OH1   0  -0.667   9.1504  -3.6885  20.9886
 R8H  C1   C  CH1   0  -0.092   7.0248  -4.3983  21.9243
 R8H  C2   C  CH2   0  -0.529   7.6006  -5.5810  22.7171
 R8H  C3   C  CR6   0   0.149   6.7674  -5.9496  23.9111
 R8H  N    N  NH1   0  -0.632   6.9657  -3.2164  22.7527
 R8H  C9   C  C     0   0.553   5.8282  -2.6379  23.1763
 R8H  O1   O  O     0  -0.462   4.7114  -2.9634  22.8171
 R8H  O2   O  O     0  -0.480   3.9107   0.5281  26.0352
 R8H  C12  C  CH2   0  -0.581   5.5745   0.8831  24.2897
 R8H  C11  C  CH2   0  -0.477   6.1339  -0.1491  23.3239
 R8H  C14  C  CH2   0  -0.428   4.5136  -2.2428  25.9777
 R8H  C19  C  CR16  0  -0.252   1.6927  -4.5867  24.9742
 R8H  C18  C  CR16  0  -0.265   0.5707  -3.8831  25.3912
 R8H  C16  C  CR16  0  -0.300   1.9974  -2.1089  26.1749
 R8H  H1   H  HCR6  0   0.246   5.4474  -7.2321  22.8076
 R8H  H2   H  HCR6  0   0.251   4.0926  -7.8625  24.7645
 R8H  H3   H  HCR6  0   0.253   4.6339  -6.9453  27.0001
 R8H  H4   H  HCR6  0   0.254   6.5378  -5.3808  27.2523
 R8H  H5   H  HCR6  0   0.246   7.8947  -4.7595  25.2961
 R8H  H6   H  HCR5  0   0.275   6.9798  -1.6171  24.6923
 R8H  H7   H  HCR6  0   0.249  -0.1393  -2.0908  26.3350
 R8H  H8   H  HCR6  0   0.250   3.8250  -4.6095  24.8280
 R8H  H9   H  HCH2  0   0.261   6.9240  -1.9609  17.3477
 R8H  H10  H  HCH2  0   0.282   8.3850  -1.0194  17.5553
 R8H  H12  H  HCR6  0   0.267   4.5730   2.8180  19.4433
 R8H  H13  H  HNH1  0   0.408   8.9523  -2.2689  19.3693
 R8H  H14  H  HCR6  0   0.261   4.2982   1.5976  17.3011
 R8H  H15  H  HCR6  0   0.275   6.3004   2.0000  21.0622
 R8H  H16  H  HCH1  0   0.275   7.8974  -5.0838  20.1037
 R8H  H17  H  HOH1  0   0.471   9.7624  -4.4301  20.9729
 R8H  H18  H  HCH1  0   0.277   6.0089  -4.6402  21.6146
 R8H  H19  H  HCH2  0   0.260   7.6783  -6.4383  22.0433
 R8H  H20  H  HCH2  0   0.255   8.6172  -5.3410  23.0399
 R8H  H21  H  HNH1  0   0.400   7.8373  -2.9007  23.1520
 R8H  H22  H  HCH2  0   0.277   6.3602   1.3414  24.8969
 R8H  H23  H  HCH2  0   0.279   5.0238   1.6893  23.8063
 R8H  H24  H  HCH2  0   0.269   7.1488   0.0629  22.9952
 R8H  H25  H  HCH2  0   0.263   5.4988  -0.2136  22.4392
 R8H  H26  H  HCH2  0   0.277   5.2401  -3.0569  25.9557
 R8H  H27  H  HCH2  0   0.265   4.5645  -1.8104  26.9799
 R8H  H28  H  HCR6  0   0.246   1.5845  -5.5601  24.5124
 R8H  H29  H  HCR6  0   0.250  -0.4181  -4.3023  25.2551
 R8H  H30  H  HCR6  0   0.251   2.1100  -1.1477  26.6580
 R8H  C21  C  C     0   0.537   7.1694  -3.1536  19.7256
 R8H  H11  H  HCR6  0   0.264   7.6549   0.0051  20.4541

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
 R8H  N3   C27  aromatic  1.328  0.020  1.328
 R8H  N3   C23  aromatic  1.329  0.020  1.329
 R8H  C27  C26  aromatic  1.386  0.020  1.386
 R8H  C22  C23  single    1.510  0.020  1.510
 R8H  C22  N2   single    1.440  0.020  1.440
 R8H  C23  C24  aromatic  1.391  0.020  1.391
 R8H  C26  C25  aromatic  1.387  0.020  1.387
 R8H  N2   C21  single    1.339  0.020  1.339
 R8H  O3   C21  double    1.222  0.020  1.222
 R8H  C24  C25  aromatic  1.385  0.020  1.385
 R8H  C21  C    single    1.528  0.020  1.528
 R8H  C    O    single    1.406  0.020  1.406
 R8H  C    C1   single    1.531  0.020  1.531
 R8H  C1   C2   single    1.536  0.020  1.536
 R8H  C1   N    single    1.444  0.020  1.444
 R8H  O1   C9   double    1.217  0.020  1.217
 R8H  C2   C3   single    1.502  0.020  1.502
 R8H  N    C9   single    1.345  0.020  1.345
 R8H  C9   C10  single    1.522  0.020  1.522
 R8H  C11  C10  single    1.536  0.020  1.536
 R8H  C11  C12  single    1.520  0.020  1.520
 R8H  C4   C3   aromatic  1.394  0.020  1.394
 R8H  C4   C5   aromatic  1.388  0.020  1.388
 R8H  C3   C8   aromatic  1.393  0.020  1.393
 R8H  C10  N1   single    1.448  0.020  1.448
 R8H  C12  C13  single    1.511  0.020  1.511
 R8H  C19  C20  aromatic  1.388  0.020  1.388
 R8H  C19  C18  aromatic  1.388  0.020  1.388
 R8H  C5   C6   aromatic  1.389  0.020  1.389
 R8H  C20  C15  aromatic  1.392  0.020  1.392
 R8H  N1   C13  single    1.355  0.020  1.355
 R8H  N1   C14  single    1.456  0.020  1.456
 R8H  C18  C17  aromatic  1.389  0.020  1.389
 R8H  C8   C7   aromatic  1.389  0.020  1.389
 R8H  C13  O2   double    1.218  0.020  1.218
 R8H  C15  C14  single    1.511  0.020  1.511
 R8H  C15  C16  aromatic  1.394  0.020  1.394
 R8H  C17  C16  aromatic  1.389  0.020  1.389
 R8H  C6   C7   aromatic  1.388  0.020  1.388
 R8H  C4   H1   single    0.930  0.020  1.080
 R8H  C5   H2   single    0.930  0.020  1.080
 R8H  C6   H3   single    0.930  0.020  1.080
 R8H  C7   H4   single    0.930  0.020  1.080
 R8H  C8   H5   single    0.930  0.020  1.080
 R8H  C10  H6   single    0.970  0.020  1.090
 R8H  C17  H7   single    0.930  0.020  1.080
 R8H  C20  H8   single    0.930  0.020  1.080
 R8H  C22  H9   single    0.970  0.020  1.090
 R8H  C22  H10  single    0.970  0.020  1.090
 R8H  C24  H11  single    0.930  0.020  1.080
 R8H  C26  H12  single    0.930  0.020  1.080
 R8H  N2   H13  single    0.860  0.020  1.020
 R8H  C27  H14  single    0.930  0.020  1.080
 R8H  C25  H15  single    0.930  0.020  1.080
 R8H  C    H16  single    0.970  0.020  1.090
 R8H  O    H17  single    0.850  0.020  0.980
 R8H  C1   H18  single    0.970  0.020  1.090
 R8H  C2   H19  single    0.970  0.020  1.090
 R8H  C2   H20  single    0.970  0.020  1.090
 R8H  N    H21  single    0.860  0.020  1.020
 R8H  C12  H22  single    0.970  0.020  1.090
 R8H  C12  H23  single    0.970  0.020  1.090
 R8H  C11  H24  single    0.970  0.020  1.090
 R8H  C11  H25  single    0.970  0.020  1.090
 R8H  C14  H26  single    0.970  0.020  1.090
 R8H  C14  H27  single    0.970  0.020  1.090
 R8H  C19  H28  single    0.930  0.020  1.080
 R8H  C18  H29  single    0.930  0.020  1.080
 R8H  C16  H30  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
 R8H  C14  N1   C13  121.37  3.000
 R8H  C14  N1   C10  122.08  3.000
 R8H  C13  N1   C10  112.78  3.000
 R8H  C27  N3   C23  118.58  3.000
 R8H  H1   C4   C3   119.45  3.000
 R8H  H1   C4   C5   119.63  3.000
 R8H  C3   C4   C5   120.92  3.000
 R8H  H2   C5   C6   120.07  3.000
 R8H  H2   C5   C4   119.81  3.000
 R8H  C6   C5   C4   120.12  3.000
 R8H  H3   C6   C7   120.29  3.000
 R8H  H3   C6   C5   120.20  3.000
 R8H  C7   C6   C5   119.52  3.000
 R8H  H4   C7   C8   119.74  3.000
 R8H  H4   C7   C6   120.12  3.000
 R8H  C8   C7   C6   120.13  3.000
 R8H  H5   C8   C3   119.58  3.000
 R8H  H5   C8   C7   119.51  3.000
 R8H  C3   C8   C7   120.91  3.000
 R8H  H6   C10  C11  110.43  3.000
 R8H  H6   C10  C9   110.00  3.000
 R8H  C11  C10  C9   110.40  3.000
 R8H  H6   C10  N1   109.75  3.000
 R8H  C11  C10  N1   103.07  3.000
 R8H  C9   C10  N1   113.00  3.000
 R8H  C12  C13  O2   126.26  3.000
 R8H  O2   C13  N1   125.17  3.000
 R8H  C12  C13  N1   108.50  3.000
 R8H  C16  C15  C14  120.92  3.000
 R8H  C16  C15  C20  118.51  3.000
 R8H  C14  C15  C20  120.52  3.000
 R8H  H7   C17  C16  119.72  3.000
 R8H  H7   C17  C18  120.06  3.000
 R8H  C16  C17  C18  120.21  3.000
 R8H  H8   C20  C19  119.36  3.000
 R8H  H8   C20  C15  119.73  3.000
 R8H  C19  C20  C15  120.91  3.000
 R8H  H10  C22  H9   106.62  3.000
 R8H  H10  C22  C23  108.83  3.000
 R8H  H9   C22  C23  108.52  3.000
 R8H  H10  C22  N2   107.21  3.000
 R8H  H9   C22  N2   110.46  3.000
 R8H  C23  C22  N2   114.87  3.000
 R8H  H11  C24  C25  120.81  3.000
 R8H  H11  C24  C23  120.44  3.000
 R8H  C25  C24  C23  118.75  3.000
 R8H  H12  C26  C25  121.57  3.000
 R8H  H12  C26  C27  120.51  3.000
 R8H  C25  C26  C27  117.92  3.000
 R8H  H13  N2   C22  119.51  3.000
 R8H  H13  N2   C21  118.38  3.000
 R8H  C22  N2   C21  121.92  3.000
 R8H  C24  C23  C22  122.02  3.000
 R8H  C24  C23  N3   122.32  3.000
 R8H  C22  C23  N3   115.60  3.000
 R8H  H14  C27  C26  120.24  3.000
 R8H  H14  C27  N3   116.34  3.000
 R8H  C26  C27  N3   123.42  3.000
 R8H  H15  C25  C26  120.63  3.000
 R8H  H15  C25  C24  120.36  3.000
 R8H  C26  C25  C24  119.01  3.000
 R8H  H16  C    C1   107.18  3.000
 R8H  H16  C    O    111.14  3.000
 R8H  C1   C    O    111.46  3.000
 R8H  H16  C    C21  104.81  3.000
 R8H  C1   C    C21  111.66  3.000
 R8H  O    C    C21  110.36  3.000
 R8H  H17  O    C    109.45  3.000
 R8H  H18  C1   N    107.86  3.000
 R8H  H18  C1   C2   108.99  3.000
 R8H  N    C1   C2   110.45  3.000
 R8H  H18  C1   C    108.15  3.000
 R8H  N    C1   C    110.84  3.000
 R8H  C2   C1   C    110.47  3.000
 R8H  H20  C2   H19  106.74  3.000
 R8H  H20  C2   C3   109.57  3.000
 R8H  H19  C2   C3   109.70  3.000
 R8H  H20  C2   C1   109.39  3.000
 R8H  H19  C2   C1   108.20  3.000
 R8H  C3   C2   C1   113.04  3.000
 R8H  C2   C3   C8   120.96  3.000
 R8H  C8   C3   C4   118.40  3.000
 R8H  C2   C3   C4   120.64  3.000
 R8H  H21  N    C9   118.12  3.000
 R8H  H21  N    C1   116.58  3.000
 R8H  C9   N    C1   124.56  3.000
 R8H  O1   C9   N    124.61  3.000
 R8H  N    C9   C10  113.52  3.000
 R8H  O1   C9   C10  121.80  3.000
 R8H  H23  C12  H22  107.42  3.000
 R8H  H23  C12  C11  113.99  3.000
 R8H  H22  C12  C11  111.89  3.000
 R8H  H23  C12  C13  111.66  3.000
 R8H  H22  C12  C13  107.69  3.000
 R8H  C11  C12  C13  104.06  3.000
 R8H  H25  C11  H24  108.04  3.000
 R8H  H25  C11  C12  109.94  3.000
 R8H  H24  C11  C12  113.77  3.000
 R8H  H25  C11  C10  109.82  3.000
 R8H  H24  C11  C10  111.64  3.000
 R8H  C12  C11  C10  103.56  3.000
 R8H  H27  C14  H26  106.42  3.000
 R8H  H27  C14  C15  109.24  3.000
 R8H  H26  C14  C15  109.38  3.000
 R8H  H27  C14  N1   108.39  3.000
 R8H  H26  C14  N1   107.66  3.000
 R8H  C15  C14  N1   115.36  3.000
 R8H  H28  C19  C18  120.19  3.000
 R8H  H28  C19  C20  119.67  3.000
 R8H  C18  C19  C20  120.15  3.000
 R8H  H29  C18  C19  120.27  3.000
 R8H  H29  C18  C17  120.27  3.000
 R8H  C19  C18  C17  119.45  3.000
 R8H  H30  C16  C17  119.63  3.000
 R8H  H30  C16  C15  119.60  3.000
 R8H  C17  C16  C15  120.77  3.000
 R8H  C    C21  N2   115.57  3.000
 R8H  C    C21  O3   120.99  3.000
 R8H  N2   C21  O3   123.34  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
 R8H  CONST_01  C25  C26  C27  N3      0.00   0.0  0
 R8H  CONST_02  C25  C24  C23  N3      0.00   0.0  0
 R8H  CONST_03  C7   C8   C3   C4      0.00   0.0  0
 R8H  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 R8H  CONST_05  C8   C3   C4   C5      0.00   0.0  0
 R8H  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 R8H  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 R8H  CONST_08  C3   C8   C7   C6      0.00   0.0  0
 R8H  CONST_09  C18  C19  C20  C15     0.00   0.0  0
 R8H  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 R8H  CONST_11  C20  C19  C18  C17     0.00   0.0  0
 R8H  CONST_12  C20  C15  C16  C17     0.00   0.0  0
 R8H  CONST_13  C27  N3   C23  C24     0.00   0.0  0
 R8H  CONST_14  C27  C26  C25  C24     0.00   0.0  0
 R8H  CONST_15  C23  N3   C27  C26     0.00   0.0  0
 R8H  CONST_16  C23  C24  C25  C26     0.00   0.0  0
 R8H  CONST_17  C16  C15  C20  C19     0.00   0.0  0
 R8H  CONST_18  C16  C17  C18  C19     0.00   0.0  0
 R8H  CONST_19  C12  C13  N1   C10     0.00   0.0  0
 R8H  CONST_20  C2   C3   C4   C5    180.00   0.0  0
 R8H  CONST_21  C2   C3   C8   C7    180.00   0.0  0
 R8H  CONST_22  C14  C15  C16  C17   180.00   0.0  0
 R8H  CONST_23  C27  N3   C23  C22   180.00   0.0  0
 R8H  CONST_24  C25  C24  C23  C22   180.00   0.0  0
 R8H  CONST_25  C19  C20  C15  C14   180.00   0.0  0
 R8H  CONST_26  O2   C13  N1   C10   180.00   0.0  0
 R8H  CONST_28  H12  C26  C27  N3    180.00   0.0  0
 R8H  CONST_29  H11  C24  C23  N3    180.00   0.0  0
 R8H  CONST_30  H5   C8   C3   C4    180.00   0.0  0
 R8H  CONST_31  H3   C6   C5   C4    180.00   0.0  0
 R8H  CONST_32  H4   C7   C6   C5    180.00   0.0  0
 R8H  CONST_33  H1   C4   C5   C6    180.00   0.0  0
 R8H  CONST_34  H2   C5   C6   C7    180.00   0.0  0
 R8H  CONST_35  H28  C19  C20  C15   180.00   0.0  0
 R8H  CONST_36  H7   C17  C16  C15   180.00   0.0  0
 R8H  CONST_37  H29  C18  C19  C20   180.00   0.0  0
 R8H  CONST_38  H30  C16  C15  C20   180.00   0.0  0
 R8H  CONST_39  H14  C27  N3   C23   180.00   0.0  0
 R8H  CONST_40  H15  C25  C24  C23   180.00   0.0  0
 R8H  CONST_41  H8   C20  C19  C18   180.00   0.0  0
 R8H  CONST_42  C14  N1   C13  O2      0.00   0.0  0
 R8H  CONST_43  C1   N    C9   C10   180.00   0.0  0
 R8H  CONST_44  H21  N    C9   C10     0.00   0.0  0
 R8H  CONST_45  O3   C21  N2   C22     0.00   0.0  0
 R8H  CONST_46  C    C21  N2   C22   180.00   0.0  0
 R8H  CONST_47  O1   C9   N    C1      0.00   0.0  0
 R8H  CONST_48  H13  N2   C21  O3    180.00   0.0  0
 R8H  Var_01    C11  C12  C13  N1     12.68  30.0  1
 R8H  Var_02    C13  C12  C11  C10   -24.73  30.0  1
 R8H  Var_03    C20  C15  C14  N1    101.61  30.0  2
 R8H  Var_04    C15  C14  N1   C10  -114.76  30.0  3
 R8H  Var_05    N2   C22  C23  N3   -150.35  30.0  2
 R8H  Var_06    C1   C2   C3   C4     85.85  30.0  1
 R8H  Var_07    C23  C22  N2   C21    76.57  30.0  2

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
 R8H  chir_01  C10  C9  C11  N1  negativ
 R8H  chir_02  C    O   C21  C1  positiv
 R8H  chir_03  C1   N   C2   C   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
 R8H  plan-1  N3   0.020
 R8H  plan-1  C22  0.020
 R8H  plan-1  C24  0.020
 R8H  plan-1  C26  0.020
 R8H  plan-1  C23  0.020
 R8H  plan-1  C27  0.020
 R8H  plan-1  C25  0.020
 R8H  plan-1  H12  0.020
 R8H  plan-1  H14  0.020
 R8H  plan-1  H15  0.020
 R8H  plan-1  H11  0.020
 R8H  plan-2  C4   0.020
 R8H  plan-2  C5   0.020
 R8H  plan-2  C6   0.020
 R8H  plan-2  C7   0.020
 R8H  plan-2  C8   0.020
 R8H  plan-2  C2   0.020
 R8H  plan-2  C3   0.020
 R8H  plan-2  H1   0.020
 R8H  plan-2  H2   0.020
 R8H  plan-2  H3   0.020
 R8H  plan-2  H4   0.020
 R8H  plan-2  H5   0.020
 R8H  plan-3  C15  0.020
 R8H  plan-3  C17  0.020
 R8H  plan-3  C20  0.020
 R8H  plan-3  C14  0.020
 R8H  plan-3  C19  0.020
 R8H  plan-3  C18  0.020
 R8H  plan-3  C16  0.020
 R8H  plan-3  H7   0.020
 R8H  plan-3  H8   0.020
 R8H  plan-3  H28  0.020
 R8H  plan-3  H29  0.020
 R8H  plan-3  H30  0.020
 R8H  plan-4  C22  0.020
 R8H  plan-4  O3   0.020
 R8H  plan-4  N2   0.020
 R8H  plan-4  C    0.020
 R8H  plan-4  H13  0.020
 R8H  plan-4  C21  0.020
 R8H  plan-5  C10  0.020
 R8H  plan-5  C1   0.020
 R8H  plan-5  N    0.020
 R8H  plan-5  C9   0.020
 R8H  plan-5  O1   0.020
 R8H  plan-5  H21  0.020
 R8H  plan-6  N1   0.020
 R8H  plan-6  C10  0.020
 R8H  plan-6  C13  0.020
 R8H  plan-6  O2   0.020
 R8H  plan-6  C12  0.020
 R8H  plan-6  C14  0.020

