# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:59:30 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: ~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CNCCNC(C)=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
 8J8  8J8  ~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide  ligand  65  33  .  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_8J8
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
 8J8  O1   O  O2    0  -0.467   -3.1572  -2.8642  -0.1353
 8J8  C1   C  CR6   0   0.038    4.6674   0.1690   0.0506
 8J8  C2   C  CR6   0   0.053    5.9400  -0.2516   0.4588
 8J8  C3   C  CR6   0   0.030    7.1386   0.6140   0.3452
 8J8  C4   C  CR16  0  -0.296    8.2511   0.1806  -0.3751
 8J8  C5   C  CR16  0  -0.241    9.3957   0.9627  -0.4528
 8J8  C6   C  CR16  0  -0.266    9.4471   2.1897   0.1947
 8J8  C7   C  CR16  0  -0.242    8.3460   2.6297   0.9186
 8J8  C8   C  CR16  0  -0.288    7.2018   1.8485   0.9924
 8J8  C9   C  CR16  0  -0.300    6.1071  -1.5264   1.0014
 8J8  O2   O  O     0  -0.509   -8.7652   2.8192   1.5239
 8J8  C10  C  CR16  0  -0.243    5.0270  -2.3736   1.1622
 8J8  C11  C  CR16  0  -0.318    3.7599  -1.9570   0.7803
 8J8  C12  C  CR6   0   0.034    3.5756  -0.6972   0.2256
 8J8  C13  C  CH2   0  -0.215    2.2156  -0.2203  -0.2078
 8J8  C14  C  CR6   0   0.456   -0.0297  -0.9906  -0.2839
 8J8  C15  C  CR16  0  -0.529   -0.9052  -2.0443  -0.0368
 8J8  C16  C  CR6   0   0.397   -2.2503  -1.8957  -0.3531
 8J8  O3   O  O2    0  -0.472   -2.3560   1.4518  -1.6656
 8J8  C17  C  CH3   0  -0.437   -2.7274  -4.1046   0.3880
 8J8  C18  C  CR6   0  -0.159   -2.7424  -0.7192  -0.9351
 8J8  C19  C  CH2   0  -0.312   -4.1999  -0.5606  -1.2663
 8J8  C22  C  C     0   0.514   -9.2333   1.8645   0.9161
 8J8  C23  C  CH3   0  -0.778  -10.6988   1.7934   0.5627
 8J8  C21  C  CH2   0  -0.283   -7.0949   0.6310   0.8055
 8J8  C20  C  CH2   0  -0.279   -6.3445   0.1720  -0.4371
 8J8  N    N  NH1   0  -0.593   -4.9469  -0.0440  -0.1258
 8J8  C24  C  CR6   0   0.422   -1.8376   0.3226  -1.1470
 8J8  C25  C  CH3   0  -0.438   -1.5111   2.5577  -1.9108
 8J8  C26  C  CR16  0  -0.566   -0.4804   0.2004  -0.8374
 8J8  O    O  O2    0  -0.485    1.2554  -1.2153   0.0559
 8J8  H1   H  HCR6  0   0.252    8.2174  -0.7731  -0.8881
 8J8  H2   H  HCR6  0   0.256   10.2471   0.6124  -1.0221
 8J8  H3   H  HCR6  0   0.257   10.3394   2.7997   0.1388
 8J8  H4   H  HCR6  0   0.257    8.3797   3.5815   1.4331
 8J8  H5   H  HCR6  0   0.255    6.3530   2.1965   1.5685
 8J8  H6   H  HCR6  0   0.251    7.0940  -1.8443   1.3139
 8J8  H7   H  HCR6  0   0.254    5.1670  -3.3565   1.5932
 8J8  H8   H  HCR6  0   0.251    2.9207  -2.6241   0.9166
 8J8  H9   H  HCH2  0   0.244    1.9618   0.7073   0.3215
 8J8  H10  H  HCH2  0   0.244    2.2264   0.0204  -1.2789
 8J8  H11  H  HCR6  0   0.280   -0.5140  -2.9532   0.3989
 8J8  H12  H  HCH3  0   0.229   -2.0028  -4.5955  -0.2665
 8J8  H13  H  HCH3  0   0.229   -2.2891  -3.9997   1.3838
 8J8  H14  H  HCH3  0   0.261   -3.6135  -4.7300   0.4616
 8J8  H15  H  HNH1  0   0.398   -8.9770   0.0413   0.0773
 8J8  H16  H  HCH2  0   0.209   -4.3084   0.0746  -2.1552
 8J8  H17  H  HCH2  0   0.234   -4.6280  -1.5275  -1.5369
 8J8  H18  H  HCH3  0   0.267  -11.2770   1.6076   1.4689
 8J8  H19  H  HCH3  0   0.262  -11.0249   2.7507   0.1594
 8J8  H20  H  HCH3  0   0.248  -10.9372   1.0118  -0.1566
 8J8  H21  H  HCH2  0   0.245   -6.6952   1.5831   1.1537
 8J8  H22  H  HCH2  0   0.236   -6.9494  -0.0972   1.6089
 8J8  H23  H  HCH2  0   0.223   -6.7672  -0.7765  -0.7849
 8J8  H24  H  HCH2  0   0.200   -6.5050   0.9009  -1.2468
 8J8  H25  H  HNH1  0   0.342   -4.5334   0.8395   0.1506
 8J8  H27  H  HCH3  0   0.262   -2.1452   3.3437  -2.3135
 8J8  H28  H  HCH3  0   0.229   -1.0380   2.9222  -0.9957
 8J8  H29  H  HCH3  0   0.230   -0.7330   2.3261  -2.6424
 8J8  H30  H  HCR6  0   0.300    0.1982   1.0205  -1.0166
 8J8  H31  H  HCH3  0   0.254    3.9252   2.1975   0.0839
 8J8  H32  H  HCH3  0   0.264    5.3734   1.9868  -0.8860
 8J8  H33  H  HCH3  0   0.251    3.8274   1.4251  -1.4872
 8J8  C    C  CH3   0  -0.774    4.4428   1.5105  -0.5898
 8J8  N1   N  NH1   0  -0.626   -8.5015   0.8062   0.5280

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
 8J8  C5   C6   aromatic  1.388  0.020  1.388
 8J8  C5   C4   aromatic  1.388  0.020  1.388
 8J8  C6   C7   aromatic  1.389  0.020  1.389
 8J8  O2   C22  double    1.225  0.020  1.225
 8J8  C4   C3   aromatic  1.394  0.020  1.394
 8J8  C7   C8   aromatic  1.387  0.020  1.387
 8J8  C22  C23  single    1.509  0.020  1.509
 8J8  C22  N1   single    1.344  0.020  1.344
 8J8  C3   C8   aromatic  1.395  0.020  1.395
 8J8  C3   C2   single    1.483  0.020  1.483
 8J8  C    C1   single    1.503  0.020  1.503
 8J8  N1   C21  single    1.444  0.020  1.444
 8J8  C21  C20  single    1.522  0.020  1.522
 8J8  C2   C1   aromatic  1.401  0.020  1.401
 8J8  C2   C9   aromatic  1.396  0.020  1.396
 8J8  C25  O3   single    1.413  0.020  1.413
 8J8  C1   C12  aromatic  1.405  0.020  1.405
 8J8  C20  N    single    1.448  0.020  1.448
 8J8  N    C19  single    1.458  0.020  1.458
 8J8  O3   C24  single    1.346  0.020  1.346
 8J8  C9   C10  aromatic  1.382  0.020  1.382
 8J8  C26  C24  aromatic  1.397  0.020  1.397
 8J8  C26  C14  aromatic  1.389  0.020  1.389
 8J8  C24  C18  aromatic  1.396  0.020  1.396
 8J8  O    C14  single    1.348  0.020  1.348
 8J8  O    C13  single    1.408  0.020  1.408
 8J8  C12  C13  single    1.505  0.020  1.505
 8J8  C12  C11  aromatic  1.389  0.020  1.389
 8J8  C14  C15  aromatic  1.392  0.020  1.392
 8J8  C19  C18  single    1.503  0.020  1.503
 8J8  C18  C16  aromatic  1.402  0.020  1.402
 8J8  C10  C11  aromatic  1.387  0.020  1.387
 8J8  C15  C16  aromatic  1.390  0.020  1.390
 8J8  C16  O1   single    1.345  0.020  1.345
 8J8  O1   C17  single    1.413  0.020  1.413
 8J8  C4   H1   single    0.930  0.020  1.080
 8J8  C5   H2   single    0.930  0.020  1.080
 8J8  C6   H3   single    0.930  0.020  1.080
 8J8  C7   H4   single    0.930  0.020  1.080
 8J8  C8   H5   single    0.930  0.020  1.080
 8J8  C9   H6   single    0.930  0.020  1.080
 8J8  C10  H7   single    0.930  0.020  1.080
 8J8  C11  H8   single    0.930  0.020  1.080
 8J8  C13  H9   single    0.970  0.020  1.090
 8J8  C13  H10  single    0.970  0.020  1.090
 8J8  C15  H11  single    0.930  0.020  1.080
 8J8  C17  H12  single    0.970  0.020  1.090
 8J8  C17  H13  single    0.970  0.020  1.090
 8J8  C17  H14  single    0.970  0.020  1.090
 8J8  N1   H15  single    0.860  0.020  1.020
 8J8  C19  H16  single    0.970  0.020  1.090
 8J8  C19  H17  single    0.970  0.020  1.090
 8J8  C23  H18  single    0.970  0.020  1.090
 8J8  C23  H19  single    0.970  0.020  1.090
 8J8  C23  H20  single    0.970  0.020  1.090
 8J8  C21  H21  single    0.970  0.020  1.090
 8J8  C21  H22  single    0.970  0.020  1.090
 8J8  C20  H23  single    0.970  0.020  1.090
 8J8  C20  H24  single    0.970  0.020  1.090
 8J8  N    H25  single    0.890  0.020  1.040
 8J8  C25  H27  single    0.970  0.020  1.090
 8J8  C25  H28  single    0.970  0.020  1.090
 8J8  C25  H29  single    0.970  0.020  1.090
 8J8  C26  H30  single    0.930  0.020  1.080
 8J8  C    H31  single    0.970  0.020  1.090
 8J8  C    H32  single    0.970  0.020  1.090
 8J8  C    H33  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
 8J8  C17  O1   C16  119.15  3.000
 8J8  C    C1   C12  119.16  3.000
 8J8  C12  C1   C2   118.99  3.000
 8J8  C    C1   C2   121.85  3.000
 8J8  C9   C2   C3   117.79  3.000
 8J8  C9   C2   C1   119.75  3.000
 8J8  C3   C2   C1   122.46  3.000
 8J8  C8   C3   C4   118.58  3.000
 8J8  C8   C3   C2   121.17  3.000
 8J8  C4   C3   C2   120.20  3.000
 8J8  H1   C4   C5   119.67  3.000
 8J8  H1   C4   C3   119.57  3.000
 8J8  C5   C4   C3   120.77  3.000
 8J8  H2   C5   C6   120.15  3.000
 8J8  H2   C5   C4   119.70  3.000
 8J8  C6   C5   C4   120.15  3.000
 8J8  H3   C6   C7   120.12  3.000
 8J8  H3   C6   C5   120.30  3.000
 8J8  C7   C6   C5   119.58  3.000
 8J8  H4   C7   C8   119.70  3.000
 8J8  H4   C7   C6   120.10  3.000
 8J8  C8   C7   C6   120.20  3.000
 8J8  H5   C8   C7   119.58  3.000
 8J8  H5   C8   C3   119.69  3.000
 8J8  C7   C8   C3   120.72  3.000
 8J8  H6   C9   C10  119.91  3.000
 8J8  H6   C9   C2   119.31  3.000
 8J8  C10  C9   C2   120.77  3.000
 8J8  H7   C10  C11  120.03  3.000
 8J8  H7   C10  C9   120.13  3.000
 8J8  C11  C10  C9   119.84  3.000
 8J8  H8   C11  C12  120.48  3.000
 8J8  H8   C11  C10  119.29  3.000
 8J8  C12  C11  C10  120.23  3.000
 8J8  C13  C12  C11  121.49  3.000
 8J8  C11  C12  C1   120.40  3.000
 8J8  C13  C12  C1   118.11  3.000
 8J8  H10  C13  H9   106.71  3.000
 8J8  H10  C13  O    110.15  3.000
 8J8  H9   C13  O    110.44  3.000
 8J8  H10  C13  C12  109.97  3.000
 8J8  H9   C13  C12  109.74  3.000
 8J8  O    C13  C12  109.78  3.000
 8J8  O    C14  C26  123.56  3.000
 8J8  O    C14  C15  115.38  3.000
 8J8  C26  C14  C15  121.06  3.000
 8J8  H11  C15  C16  122.13  3.000
 8J8  H11  C15  C14  118.70  3.000
 8J8  C16  C15  C14  119.17  3.000
 8J8  C18  C16  C15  121.60  3.000
 8J8  C15  C16  O1   122.61  3.000
 8J8  C18  C16  O1   115.78  3.000
 8J8  C25  O3   C24  119.54  3.000
 8J8  H14  C17  H13  108.69  3.000
 8J8  H14  C17  H12  108.82  3.000
 8J8  H13  C17  H12  108.84  3.000
 8J8  H14  C17  O1   106.38  3.000
 8J8  H13  C17  O1   112.03  3.000
 8J8  H12  C17  O1   111.97  3.000
 8J8  C24  C18  C19  121.09  3.000
 8J8  C19  C18  C16  121.36  3.000
 8J8  C24  C18  C16  117.50  3.000
 8J8  H17  C19  H16  105.84  3.000
 8J8  H17  C19  N    107.87  3.000
 8J8  H16  C19  N    112.19  3.000
 8J8  H17  C19  C18  109.97  3.000
 8J8  H16  C19  C18  109.59  3.000
 8J8  N    C19  C18  111.21  3.000
 8J8  C23  C22  N1   115.09  3.000
 8J8  N1   C22  O2   123.30  3.000
 8J8  C23  C22  O2   121.61  3.000
 8J8  H20  C23  H19  108.72  3.000
 8J8  H20  C23  H18  108.09  3.000
 8J8  H19  C23  H18  107.38  3.000
 8J8  H20  C23  C22  113.66  3.000
 8J8  H19  C23  C22  109.64  3.000
 8J8  H18  C23  C22  109.16  3.000
 8J8  H22  C21  H21  107.34  3.000
 8J8  H22  C21  C20  109.46  3.000
 8J8  H21  C21  C20  110.08  3.000
 8J8  H22  C21  N1   110.58  3.000
 8J8  H21  C21  N1   108.22  3.000
 8J8  C20  C21  N1   111.09  3.000
 8J8  H24  C20  H23  106.47  3.000
 8J8  H24  C20  N    113.42  3.000
 8J8  H23  C20  N    108.15  3.000
 8J8  H24  C20  C21  109.19  3.000
 8J8  H23  C20  C21  109.27  3.000
 8J8  N    C20  C21  110.20  3.000
 8J8  H25  N    C20  108.79  3.000
 8J8  H25  N    C19  108.25  3.000
 8J8  C20  N    C19  112.29  3.000
 8J8  C26  C24  C18  122.05  3.000
 8J8  C18  C24  O3   115.77  3.000
 8J8  C26  C24  O3   122.18  3.000
 8J8  H29  C25  H28  108.84  3.000
 8J8  H29  C25  H27  108.69  3.000
 8J8  H28  C25  H27  108.75  3.000
 8J8  H29  C25  O3   112.09  3.000
 8J8  H28  C25  O3   112.00  3.000
 8J8  H27  C25  O3   106.34  3.000
 8J8  H30  C26  C24  120.49  3.000
 8J8  H30  C26  C14  120.92  3.000
 8J8  C24  C26  C14  118.59  3.000
 8J8  C14  O    C13  119.03  3.000
 8J8  H33  C    H32  107.04  3.000
 8J8  H33  C    H31  106.80  3.000
 8J8  H32  C    H31  107.35  3.000
 8J8  H33  C    C1   111.39  3.000
 8J8  H32  C    C1   112.29  3.000
 8J8  H31  C    C1   111.66  3.000
 8J8  H15  N1   C21  116.97  3.000
 8J8  H15  N1   C22  118.05  3.000
 8J8  C21  N1   C22  124.77  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
 8J8  CONST_03  C10  C9   C2   C1      0.00   0.0  0
 8J8  CONST_04  C10  C11  C12  C1      0.00   0.0  0
 8J8  CONST_05  C5   C4   C3   C2    180.00   0.0  0
 8J8  CONST_06  C7   C8   C3   C2    180.00   0.0  0
 8J8  CONST_07  C11  C12  C1   C2      0.00   0.0  0
 8J8  CONST_08  C11  C10  C9   C2      0.00   0.0  0
 8J8  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 8J8  CONST_10  C6   C7   C8   C3      0.00   0.0  0
 8J8  CONST_11  C12  C1   C2   C3    180.00   0.0  0
 8J8  CONST_12  C10  C9   C2   C3    180.00   0.0  0
 8J8  CONST_13  C7   C6   C5   C4      0.00   0.0  0
 8J8  CONST_14  C7   C8   C3   C4      0.00   0.0  0
 8J8  CONST_16  C8   C7   C6   C5      0.00   0.0  0
 8J8  CONST_17  C8   C3   C4   C5      0.00   0.0  0
 8J8  CONST_19  C12  C1   C2   C9      0.00   0.0  0
 8J8  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 8J8  CONST_21  C18  C24  C26  C14     0.00   0.0  0
 8J8  CONST_22  C18  C16  C15  C14     0.00   0.0  0
 8J8  CONST_23  C24  C26  C14  C15     0.00   0.0  0
 8J8  CONST_24  C24  C18  C16  C15     0.00   0.0  0
 8J8  CONST_25  C26  C24  C18  C16     0.00   0.0  0
 8J8  CONST_26  C26  C14  C15  C16     0.00   0.0  0
 8J8  CONST_27  C24  C18  C16  O1    180.00   0.0  0
 8J8  CONST_28  C14  C15  C16  O1    180.00   0.0  0
 8J8  CONST_29  C13  C12  C1   C2    180.00   0.0  0
 8J8  CONST_30  C    C1   C2   C3      0.00   0.0  0
 8J8  CONST_31  C    C1   C2   C9    180.00   0.0  0
 8J8  CONST_32  C13  C12  C11  C10   180.00   0.0  0
 8J8  CONST_33  C    C1   C12  C11   180.00   0.0  0
 8J8  CONST_34  O3   C24  C26  C14   180.00   0.0  0
 8J8  CONST_35  C19  C18  C16  C15   180.00   0.0  0
 8J8  CONST_36  O3   C24  C18  C16   180.00   0.0  0
 8J8  CONST_37  O    C14  C15  C16   180.00   0.0  0
 8J8  CONST_38  C26  C24  C18  C19   180.00   0.0  0
 8J8  CONST_39  O    C14  C26  C24   180.00   0.0  0
 8J8  CONST_40  H6   C9   C2   C1    180.00   0.0  0
 8J8  CONST_41  H8   C11  C12  C1    180.00   0.0  0
 8J8  CONST_42  H1   C4   C3   C2      0.00   0.0  0
 8J8  CONST_43  H5   C8   C3   C2      0.00   0.0  0
 8J8  CONST_44  H7   C10  C9   C2    180.00   0.0  0
 8J8  CONST_45  H2   C5   C4   C3    180.00   0.0  0
 8J8  CONST_46  H4   C7   C8   C3    180.00   0.0  0
 8J8  CONST_47  H3   C6   C5   C4    180.00   0.0  0
 8J8  CONST_48  H30  C26  C14  C15   180.00   0.0  0
 8J8  CONST_49  H11  C15  C16  C18   180.00   0.0  0
 8J8  CONST_50  C21  N1   C22  O2      0.00   0.0  0
 8J8  CONST_51  C21  N1   C22  C23   180.00   0.0  0
 8J8  CONST_52  H15  N1   C22  O2    180.00   0.0  0
 8J8  Var_01    O    C13  C12  C1   -179.52  30.0  2
 8J8  Var_02    C26  C14  O    C13    -2.70  30.0  2
 8J8  Var_03    N    C19  C18  C16    87.42  30.0  2
 8J8  Var_04    C18  C16  O1   C17   176.94  30.0  2
 8J8  Var_05    C26  C24  O3   C25     0.04  30.0  2
 8J8  Var_06    H31  C    C1   C2   -108.05  30.0  2
 8J8  Var_07    C20  N    C19  C18   177.52  30.0  1
 8J8  Var_08    H12  C17  O1   C16   -60.17  30.0  3
 8J8  Var_09    H27  C25  O3   C24  -179.43  30.0  3
 8J8  Var_10    N    C20  C21  N1   -177.94  30.0  3
 8J8  Var_11    C21  C20  N    C19   176.64  30.0  1
 8J8  Var_12    C20  C21  N1   C22  -134.41  30.0  3
 8J8  Var_13    H18  C23  C22  O2    -71.97  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
 8J8  plan-1  C1   0.020
 8J8  plan-1  C2   0.020
 8J8  plan-1  C3   0.020
 8J8  plan-1  C9   0.020
 8J8  plan-1  C10  0.020
 8J8  plan-1  C11  0.020
 8J8  plan-1  C12  0.020
 8J8  plan-1  C13  0.020
 8J8  plan-1  H6   0.020
 8J8  plan-1  H7   0.020
 8J8  plan-1  H8   0.020
 8J8  plan-1  C    0.020
 8J8  plan-2  C2   0.020
 8J8  plan-2  C3   0.020
 8J8  plan-2  C4   0.020
 8J8  plan-2  C5   0.020
 8J8  plan-2  C6   0.020
 8J8  plan-2  C7   0.020
 8J8  plan-2  C8   0.020
 8J8  plan-2  H1   0.020
 8J8  plan-2  H2   0.020
 8J8  plan-2  H3   0.020
 8J8  plan-2  H4   0.020
 8J8  plan-2  H5   0.020
 8J8  plan-3  O1   0.020
 8J8  plan-3  C14  0.020
 8J8  plan-3  C15  0.020
 8J8  plan-3  C16  0.020
 8J8  plan-3  O3   0.020
 8J8  plan-3  C18  0.020
 8J8  plan-3  C19  0.020
 8J8  plan-3  C24  0.020
 8J8  plan-3  C26  0.020
 8J8  plan-3  O    0.020
 8J8  plan-3  H11  0.020
 8J8  plan-3  H30  0.020
 8J8  plan-4  O2   0.020
 8J8  plan-4  C22  0.020
 8J8  plan-4  C23  0.020
 8J8  plan-4  C21  0.020
 8J8  plan-4  H15  0.020
 8J8  plan-4  N1   0.020

