# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 01:01:03 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: "(1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@]4(CC[C@@H]5C[C@H]45)N(CCN6C(=O)C=CC6=O)C3=O)Cc7ccc(F)c(Cl)c7
#
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
 8G4  8G4  "(1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione"
  ligand  64  40  .  2022-07-23  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_8G4
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
 8G4  F    F   F     0  -0.294   7.5133   2.9887  -1.3680
 8G4  CL   CL  CL    0  -0.092   8.2344   2.7107   1.4322
 8G4  C1   C   C     0   0.587   2.8360  -2.1665   0.2293
 8G4  N1   N   N     0  -0.669  -1.4102  -1.7982   0.0562
 8G4  O1   O   O     0  -0.495  -1.5422  -4.0024  -0.5674
 8G4  C2   C   CR6   0  -0.062   1.3480  -2.0500   0.2008
 8G4  N2   N   NR5   0  -0.542  -2.7802  -0.0693   0.4818
 8G4  O2   O   O     0  -0.465  -1.2480   1.5127   1.0908
 8G4  C3   C   CR6   0   0.013   0.7157  -0.8135   0.5432
 8G4  N3   N   NR5   0  -0.579  -5.3100   2.5010  -0.4504
 8G4  C4   C   CH2   0  -0.543   1.6024   0.3132   0.9719
 8G4  C5   C   CR56  0   0.185  -0.6302  -0.7348   0.4504
 8G4  C6   C   CR6   0   0.503  -0.8953  -3.0112  -0.2429
 8G4  C7   C   CR6   0   0.208   0.5692  -3.1092  -0.1704
 8G4  C8   C   C     0   0.432  -2.8552  -1.4588   0.0464
 8G4  C10  C   CH2   0  -0.340  -3.9296   0.7909   0.6319
 8G4  C11  C   CH2   0  -0.322  -4.0413   1.8162  -0.5002
 8G4  C12  C   CR5   0   0.573  -6.4954   1.9623  -0.9129
 8G4  C25  C   CR6   0   0.599   6.8917   1.9671  -0.7755
 8G4  C24  C   CR16  0  -0.400   6.0104   1.1869  -1.4989
 8G4  C23  C   CR16  0  -0.269   5.3697   0.1320  -0.8711
 8G4  C26  C   CR6   0  -0.214   7.1377   1.7077   0.5603
 8G4  C27  C   CR16  0  -0.265   6.4900   0.6510   1.1841
 8G4  C22  C   CR6   0   0.100   5.6042  -0.1476   0.4733
 8G4  C21  C   CH2   0  -0.389   4.9172  -1.3071   1.1509
 8G4  N    N   NT    0  -0.481   3.4782  -1.2560   0.9916
 8G4  O5   O   O     0  -0.479   3.4200  -3.0310  -0.4079
 8G4  O    O   OH1   0  -0.576   1.0300  -4.3082  -0.4770
 8G4  C19  C   CR15  0  -0.269  -3.6266  -2.3843   0.9620
 8G4  C20  C   CH2   0  -0.494  -5.1345  -2.3557   0.9347
 8G4  C18  C   CR15  0  -0.229  -4.3961  -3.3635   0.1265
 8G4  C17  C   CH2   0  -0.417  -4.2130  -3.0057  -1.3362
 8G4  C16  C   CH2   0  -0.513  -3.5252  -1.6323  -1.3345
 8G4  C9   C   CR5   0   0.534  -1.5348   0.3876   0.7228
 8G4  C    C   CH2   0  -0.292   2.7731  -0.2402   1.7556
 8G4  C15  C   CR5   0   0.570  -5.5278   3.7602   0.0787
 8G4  O3   O   O     0  -0.397  -4.6888   4.4715   0.5666
 8G4  C14  C   CR15  0  -0.310  -6.9852   4.0369  -0.0854
 8G4  C13  C   CR15  0  -0.305  -7.5507   2.9870  -0.6674
 8G4  O4   O   O     0  -0.400  -6.6160   0.8717  -1.4112
 8G4  H1   H   HCH2  0   0.269   1.9756   0.8433   0.0900
 8G4  H2   H   HCH2  0   0.281   1.0656   1.0358   1.5795
 8G4  H3   H   HCH2  0   0.278  -4.8212   0.1736   0.6685
 8G4  H4   H   HCH2  0   0.284  -3.8703   1.3052   1.5924
 8G4  H5   H   HCH2  0   0.280  -3.9438   1.3345  -1.4729
 8G4  H6   H   HCH2  0   0.287  -3.2501   2.5589  -0.4253
 8G4  H7   H   HCR6  0   0.292   5.8319   1.4065  -2.5433
 8G4  H8   H   HCR6  0   0.270   4.6844  -0.4781  -1.4452
 8G4  H9   H   HCR6  0   0.288   6.6806   0.4553   2.2319
 8G4  H10  H   HCH2  0   0.289   5.2829  -2.2484   0.7451
 8G4  H11  H   HCH2  0   0.278   5.1537  -1.3059   2.2176
 8G4  H12  H   HOH1  0   0.476   0.2552  -4.8651  -0.6774
 8G4  H13  H   HCR5  0   0.277  -3.1500  -2.6708   1.8920
 8G4  H14  H   HCH2  0   0.273  -5.6124  -2.6842   1.8484
 8G4  H15  H   HCH2  0   0.244  -5.6852  -1.5780   0.4178
 8G4  H16  H   HCR5  0   0.261  -4.4407  -4.4072   0.4090
 8G4  H17  H   HCH2  0   0.250  -3.5980  -3.7504  -1.8329
 8G4  H18  H   HCH2  0   0.239  -5.1673  -2.9628  -1.8654
 8G4  H19  H   HCH2  0   0.262  -4.2700  -0.8438  -1.4520
 8G4  H20  H   HCH2  0   0.279  -2.8085  -1.5026  -2.1452
 8G4  H21  H   HCH2  0   0.271   3.4740   0.5671   1.9678
 8G4  H22  H   HCH2  0   0.262   2.4422  -0.6460   2.7165
 8G4  H23  H   HCR5  0   0.305  -7.4425   4.9595   0.2376
 8G4  H24  H   HCR5  0   0.305  -8.5847   2.8377  -0.9380

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
 8G4  O    C7   single    1.321  0.020  1.321
 8G4  O1   C6   double    1.227  0.020  1.227
 8G4  C18  C17  single    1.517  0.020  1.517
 8G4  C18  C19  single    1.500  0.020  1.500
 8G4  C18  C20  single    1.488  0.020  1.488
 8G4  C6   C7   single    1.470  0.020  1.470
 8G4  C6   N1   single    1.351  0.020  1.351
 8G4  C7   C2   double    1.366  0.020  1.366
 8G4  C17  C16  single    1.536  0.020  1.536
 8G4  O5   C1   double    1.222  0.020  1.222
 8G4  CL   C26  single    1.723  0.020  1.723
 8G4  C19  C20  single    1.508  0.020  1.508
 8G4  C19  C8   single    1.513  0.020  1.513
 8G4  C16  C8   single    1.545  0.020  1.545
 8G4  N1   C8   single    1.484  0.020  1.484
 8G4  N1   C5   single    1.377  0.020  1.377
 8G4  C1   C2   single    1.493  0.020  1.493
 8G4  C1   N    single    1.350  0.020  1.350
 8G4  C2   C3   single    1.430  0.020  1.430
 8G4  C8   N2   single    1.458  0.020  1.458
 8G4  C27  C26  aromatic  1.387  0.020  1.387
 8G4  C27  C22  aromatic  1.388  0.020  1.388
 8G4  C26  C25  aromatic  1.383  0.020  1.383
 8G4  C5   C3   double    1.351  0.020  1.351
 8G4  C5   C9   single    1.467  0.020  1.467
 8G4  N    C21  single    1.449  0.020  1.449
 8G4  N    C    single    1.454  0.020  1.454
 8G4  C3   C4   single    1.496  0.020  1.496
 8G4  C21  C22  single    1.508  0.020  1.508
 8G4  C22  C23  aromatic  1.393  0.020  1.393
 8G4  N2   C9   single    1.348  0.020  1.348
 8G4  N2   C10  single    1.443  0.020  1.443
 8G4  C25  F    single    1.335  0.020  1.335
 8G4  C25  C24  aromatic  1.382  0.020  1.382
 8G4  O4   C12  double    1.205  0.020  1.205
 8G4  C9   O2   double    1.218  0.020  1.218
 8G4  C10  C11  single    1.531  0.020  1.531
 8G4  C    C4   single    1.514  0.020  1.514
 8G4  C23  C24  aromatic  1.385  0.020  1.385
 8G4  C11  N3   single    1.443  0.020  1.443
 8G4  C12  N3   single    1.382  0.020  1.382
 8G4  C12  C13  single    1.491  0.020  1.491
 8G4  N3   C15  single    1.383  0.020  1.383
 8G4  C13  C14  double    1.327  0.020  1.327
 8G4  C15  C14  single    1.492  0.020  1.492
 8G4  C15  O3   double    1.203  0.020  1.203
 8G4  C4   H1   single    0.970  0.020  1.090
 8G4  C4   H2   single    0.970  0.020  1.090
 8G4  C10  H3   single    0.970  0.020  1.090
 8G4  C10  H4   single    0.970  0.020  1.090
 8G4  C11  H5   single    0.970  0.020  1.090
 8G4  C11  H6   single    0.970  0.020  1.090
 8G4  C24  H7   single    0.930  0.020  1.080
 8G4  C23  H8   single    0.930  0.020  1.080
 8G4  C27  H9   single    0.930  0.020  1.080
 8G4  C21  H10  single    0.970  0.020  1.090
 8G4  C21  H11  single    0.970  0.020  1.090
 8G4  O    H12  single    0.850  0.020  0.980
 8G4  C19  H13  single    0.970  0.020  1.090
 8G4  C20  H14  single    0.970  0.020  1.090
 8G4  C20  H15  single    0.970  0.020  1.090
 8G4  C18  H16  single    0.970  0.020  1.090
 8G4  C17  H17  single    0.970  0.020  1.090
 8G4  C17  H18  single    0.970  0.020  1.090
 8G4  C16  H19  single    0.970  0.020  1.090
 8G4  C16  H20  single    0.970  0.020  1.090
 8G4  C    H21  single    0.970  0.020  1.090
 8G4  C    H22  single    0.970  0.020  1.090
 8G4  C14  H23  single    0.930  0.020  1.080
 8G4  C13  H24  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
 8G4  O5   C1   N    122.95  3.000
 8G4  N    C1   C2   115.61  3.000
 8G4  O5   C1   C2   121.43  3.000
 8G4  C8   N1   C6   125.08  3.000
 8G4  C8   N1   C5   112.14  3.000
 8G4  C6   N1   C5   122.75  3.000
 8G4  C7   C2   C3   118.91  3.000
 8G4  C3   C2   C1   120.24  3.000
 8G4  C7   C2   C1   120.85  3.000
 8G4  C9   N2   C10  121.00  3.000
 8G4  C10  N2   C8   123.92  3.000
 8G4  C9   N2   C8   115.08  3.000
 8G4  C5   C3   C4   124.46  3.000
 8G4  C4   C3   C2   117.23  3.000
 8G4  C5   C3   C2   118.31  3.000
 8G4  C15  N3   C12  110.36  3.000
 8G4  C15  N3   C11  125.72  3.000
 8G4  C12  N3   C11  123.91  3.000
 8G4  H2   C4   H1   107.28  3.000
 8G4  H2   C4   C    109.63  3.000
 8G4  H1   C4   C    109.30  3.000
 8G4  H2   C4   C3   111.62  3.000
 8G4  H1   C4   C3   109.62  3.000
 8G4  C    C4   C3   109.35  3.000
 8G4  C9   C5   C3   130.24  3.000
 8G4  C9   C5   N1   107.15  3.000
 8G4  C3   C5   N1   122.62  3.000
 8G4  C7   C6   O1   118.98  3.000
 8G4  C7   C6   N1   115.39  3.000
 8G4  O1   C6   N1   125.63  3.000
 8G4  O    C7   C6   113.38  3.000
 8G4  C6   C7   C2   121.99  3.000
 8G4  O    C7   C2   124.62  3.000
 8G4  C16  C8   C19  104.55  3.000
 8G4  C16  C8   N2   113.35  3.000
 8G4  C19  C8   N2   115.36  3.000
 8G4  N2   C8   N1    99.55  3.000
 8G4  C16  C8   N1   113.73  3.000
 8G4  C19  C8   N1   110.63  3.000
 8G4  H4   C10  H3   106.45  3.000
 8G4  H4   C10  C11  109.82  3.000
 8G4  H3   C10  C11  110.24  3.000
 8G4  H4   C10  N2   109.22  3.000
 8G4  H3   C10  N2   108.59  3.000
 8G4  C11  C10  N2   112.35  3.000
 8G4  H6   C11  H5   107.35  3.000
 8G4  H6   C11  C10  110.69  3.000
 8G4  H5   C11  C10  110.94  3.000
 8G4  H6   C11  N3   108.25  3.000
 8G4  H5   C11  N3   108.62  3.000
 8G4  C10  C11  N3   110.88  3.000
 8G4  O4   C12  C13  128.25  3.000
 8G4  C13  C12  N3   106.50  3.000
 8G4  O4   C12  N3   125.25  3.000
 8G4  C26  C25  C24  120.88  3.000
 8G4  C24  C25  F    119.80  3.000
 8G4  C26  C25  F    119.31  3.000
 8G4  H7   C24  C23  121.05  3.000
 8G4  H7   C24  C25  119.73  3.000
 8G4  C23  C24  C25  119.21  3.000
 8G4  H8   C23  C22  120.35  3.000
 8G4  H8   C23  C24  118.81  3.000
 8G4  C22  C23  C24  120.83  3.000
 8G4  C27  C26  C25  119.61  3.000
 8G4  C25  C26  CL   119.53  3.000
 8G4  C27  C26  CL   120.86  3.000
 8G4  H9   C27  C22  120.25  3.000
 8G4  H9   C27  C26  119.37  3.000
 8G4  C22  C27  C26  120.38  3.000
 8G4  C21  C22  C27  120.18  3.000
 8G4  C21  C22  C23  120.73  3.000
 8G4  C27  C22  C23  119.08  3.000
 8G4  H11  C21  H10  106.99  3.000
 8G4  H11  C21  N    108.80  3.000
 8G4  H10  C21  N    108.86  3.000
 8G4  H11  C21  C22  109.82  3.000
 8G4  H10  C21  C22  110.14  3.000
 8G4  N    C21  C22  112.08  3.000
 8G4  C    N    C21  116.66  3.000
 8G4  C    N    C1   122.50  3.000
 8G4  C21  N    C1   120.72  3.000
 8G4  H12  O    C7   106.80  3.000
 8G4  H13  C19  C18  122.08  3.000
 8G4  H13  C19  C20  117.40  3.000
 8G4  C18  C19  C20   59.29  3.000
 8G4  H13  C19  C8   117.18  3.000
 8G4  C20  C19  C8   119.15  3.000
 8G4  C18  C19  C8   108.89  3.000
 8G4  H15  C20  H14  113.33  3.000
 8G4  H15  C20  C18  118.62  3.000
 8G4  H14  C20  C18  118.17  3.000
 8G4  H15  C20  C19  122.00  3.000
 8G4  H14  C20  C19  114.86  3.000
 8G4  C18  C20  C19   60.06  3.000
 8G4  H16  C18  C17  118.96  3.000
 8G4  H16  C18  C20  119.41  3.000
 8G4  C17  C18  C20  115.08  3.000
 8G4  H16  C18  C19  120.36  3.000
 8G4  C20  C18  C19   60.65  3.000
 8G4  C17  C18  C19  108.74  3.000
 8G4  H18  C17  H17  107.47  3.000
 8G4  H18  C17  C16  110.90  3.000
 8G4  H17  C17  C16  111.11  3.000
 8G4  H18  C17  C18  111.78  3.000
 8G4  H17  C17  C18  110.34  3.000
 8G4  C16  C17  C18  105.30  3.000
 8G4  H20  C16  H19  106.43  3.000
 8G4  H20  C16  C17  113.58  3.000
 8G4  H19  C16  C17  109.90  3.000
 8G4  H20  C16  C8   111.50  3.000
 8G4  H19  C16  C8   108.13  3.000
 8G4  C17  C16  C8   107.20  3.000
 8G4  C5   C9   O2   128.14  3.000
 8G4  O2   C9   N2   125.77  3.000
 8G4  C5   C9   N2   106.09  3.000
 8G4  H22  C    H21  107.34  3.000
 8G4  H22  C    N    110.43  3.000
 8G4  H21  C    N    107.94  3.000
 8G4  H22  C    C4   110.88  3.000
 8G4  H21  C    C4   109.11  3.000
 8G4  N    C    C4   111.02  3.000
 8G4  C14  C15  O3   128.02  3.000
 8G4  O3   C15  N3   125.69  3.000
 8G4  C14  C15  N3   106.29  3.000
 8G4  H23  C14  C13  128.83  3.000
 8G4  H23  C14  C15  122.64  3.000
 8G4  C13  C14  C15  108.52  3.000
 8G4  H24  C13  C14  128.88  3.000
 8G4  H24  C13  C12  122.80  3.000
 8G4  C14  C13  C12  108.32  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
 8G4  CONST_01  C22  C27  C26  C25     0.00   0.0  0
 8G4  CONST_02  C22  C23  C24  C25     0.00   0.0  0
 8G4  CONST_03  C27  C26  C25  C24     0.00   0.0  0
 8G4  CONST_04  C27  C22  C23  C24     0.00   0.0  0
 8G4  CONST_05  C26  C27  C22  C23     0.00   0.0  0
 8G4  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 8G4  CONST_07  C    N    C1   C2      0.00   0.0  0
 8G4  CONST_08  C7   C6   N1   C5      0.00   0.0  0
 8G4  CONST_09  C8   N2   C9   C5      0.00   0.0  0
 8G4  CONST_10  C8   N1   C6   C7    180.00   0.0  0
 8G4  CONST_11  C13  C12  N3   C15     0.00   0.0  0
 8G4  CONST_12  C27  C26  C25  F     180.00   0.0  0
 8G4  CONST_13  C23  C24  C25  F     180.00   0.0  0
 8G4  CONST_14  C22  C27  C26  CL    180.00   0.0  0
 8G4  CONST_15  C24  C25  C26  CL    180.00   0.0  0
 8G4  CONST_16  C21  C22  C23  C24   180.00   0.0  0
 8G4  CONST_17  C21  C22  C27  C26   180.00   0.0  0
 8G4  CONST_18  C8   N1   C6   O1      0.00   0.0  0
 8G4  CONST_19  C5   N1   C6   O1    180.00   0.0  0
 8G4  CONST_20  C21  N    C1   C2    180.00   0.0  0
 8G4  CONST_21  C8   N2   C9   O2    180.00   0.0  0
 8G4  CONST_22  C10  N2   C9   C5    180.00   0.0  0
 8G4  CONST_23  C13  C12  N3   C11   180.00   0.0  0
 8G4  CONST_24  C    N    C1   O5    180.00   0.0  0
 8G4  CONST_25  O4   C12  N3   C15   180.00   0.0  0
 8G4  CONST_26  H9   C27  C26  C25   180.00   0.0  0
 8G4  CONST_27  H8   C23  C24  C25   180.00   0.0  0
 8G4  CONST_28  H7   C24  C25  C26   180.00   0.0  0
 8G4  CONST_29  C10  N2   C9   O2      0.00   0.0  0
 8G4  CONST_30  O4   C12  N3   C11     0.00   0.0  0
 8G4  CONST_31  O5   C1   N    C21     0.00   0.0  0
 8G4  Var_01    C4   C    N    C1    -39.62  30.0  1
 8G4  Var_02    C    C4   C3   C2    -35.19  30.0  1
 8G4  Var_03    N    C1   C2   C3     21.36  30.0  1
 8G4  Var_04    N    C    C4   C3     54.76  30.0  1
 8G4  Var_05    C17  C18  C19  C8     -4.46  30.0  1
 8G4  Var_06    C18  C17  C16  C8     20.83  30.0  1
 8G4  Var_07    C16  C17  C18  C19   -10.20  30.0  1
 8G4  Var_08    C22  C21  N    C1    111.31  30.0  3
 8G4  Var_09    N    C21  C22  C23   -53.62  30.0  2
 8G4  Var_10    N3   C11  C10  N2    170.09  30.0  3
 8G4  Var_11    C11  C10  N2   C8   -105.21  30.0  3
 8G4  Var_12    C12  N3   C11  C10   -78.86  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
 8G4  chir_01  C8   C16  N1   N2   negativ
 8G4  chir_02  C19  C18  C20  C8   both
 8G4  chir_03  C18  C17  C19  C20  both

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
 8G4  plan-1  N3   0.020
 8G4  plan-1  C11  0.020
 8G4  plan-1  C12  0.020
 8G4  plan-1  C15  0.020
 8G4  plan-1  O3   0.020
 8G4  plan-1  C14  0.020
 8G4  plan-1  C13  0.020
 8G4  plan-1  O4   0.020
 8G4  plan-1  H23  0.020
 8G4  plan-1  H24  0.020
 8G4  plan-2  F    0.020
 8G4  plan-2  CL   0.020
 8G4  plan-2  C25  0.020
 8G4  plan-2  C24  0.020
 8G4  plan-2  C23  0.020
 8G4  plan-2  C26  0.020
 8G4  plan-2  C27  0.020
 8G4  plan-2  C22  0.020
 8G4  plan-2  C21  0.020
 8G4  plan-2  H7   0.020
 8G4  plan-2  H8   0.020
 8G4  plan-2  H9   0.020
 8G4  plan-3  C1   0.020
 8G4  plan-3  N1   0.020
 8G4  plan-3  O1   0.020
 8G4  plan-3  C2   0.020
 8G4  plan-3  N2   0.020
 8G4  plan-3  O2   0.020
 8G4  plan-3  C3   0.020
 8G4  plan-3  C4   0.020
 8G4  plan-3  C5   0.020
 8G4  plan-3  C6   0.020
 8G4  plan-3  C7   0.020
 8G4  plan-3  C8   0.020
 8G4  plan-3  C10  0.020
 8G4  plan-3  O    0.020
 8G4  plan-3  C9   0.020
 8G4  plan-4  C1   0.020
 8G4  plan-4  C2   0.020
 8G4  plan-4  C21  0.020
 8G4  plan-4  N    0.020
 8G4  plan-4  O5   0.020
 8G4  plan-4  C    0.020

