# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 05:50:04 2021
#   Inital geometry file: a 168 line input string
#   Ligand name: 4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO\N=C/1CN(C(=O)N[C@H](CC)c2ccc(cc2)C(O)=O)C(=O)[C@@H](CN/1)Cc3cc(Cl)ccc3OC
#
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
 8W6  8W6  '4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid'  ligand  68  37  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8W6
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
 8W6  C1   C   C     0   0.632   -9.6112  -16.7479   -5.3423
 8W6  O2   O   O     0  -0.460   -8.9832  -17.4494   -4.5697
 8W6  C9   C   CR6   0  -0.055  -14.1519  -14.7499   -1.7999
 8W6  C8   C   CR16  0  -0.213  -13.9961  -13.3791   -1.8433
 8W6  C7   C   CR16  0  -0.381  -12.8279  -12.8425   -2.3700
 8W6  C6   C   CR6   0   0.362  -11.8241  -13.6765   -2.8519
 8W6  O23  O   O2    0  -0.468  -10.6646  -13.2311   -3.3671
 8W6  C24  C   CH3   0  -0.439  -10.4535  -11.8366   -3.4714
 8W6  C10  C   CR16  0  -0.257  -13.1566  -15.5895   -2.2808
 8W6  C5   C   CR6   0   0.026  -11.9875  -15.0715   -2.8168
 8W6  C4   C   CH2   0  -0.499  -10.9190  -15.9897   -3.3425
 8W6  C3   C   CH1   0  -0.446  -10.8405  -15.9862   -4.8771
 8W6  C11  C   CH2   0  -0.236  -12.0845  -16.6514   -5.4757
 8W6  N12  N   NH1   0  -0.653  -12.3439  -16.3772   -6.8749
 8W6  C13  C   C     0   0.471  -11.4325  -16.1644   -7.8533
 8W6  N14  N   N     0  -0.219  -11.6680  -16.2403   -9.1131
 8W6  O62  O   O2    0  -0.433  -12.9783  -16.6141   -9.3564
 8W6  C63  C   CH2   0  -0.127  -13.1593  -16.8616  -10.7380
 8W6  C64  C   CH3   0  -0.701  -14.6136  -17.2018  -10.9689
 8W6  C15  C   CH2   0  -0.449  -10.0510  -15.6974   -7.5067
 8W6  N16  N   NT    0  -0.588   -9.3072  -16.6443   -6.6797
 8W6  C17  C   C     0   0.767   -8.3165  -17.4126   -7.3571
 8W6  O18  O   O     0  -0.492   -8.1341  -17.2439   -8.5480
 8W6  N19  N   NH1   0  -0.695   -7.6365  -18.3054   -6.6292
 8W6  C20  C   CH1   0  -0.123   -6.5990  -19.1178   -7.2221
 8W6  C30  C   CH2   0  -0.449   -6.3279  -20.3271   -6.3216
 8W6  C35  C   CH3   0  -0.667   -7.5402  -21.2301   -6.1425
 8W6  C21  C   CR6   0   0.157   -5.3219  -18.3432   -7.4601
 8W6  C29  C   CR16  0  -0.294   -4.9199  -17.3210   -6.6068
 8W6  C28  C   CR16  0  -0.242   -3.7164  -16.6639   -6.8053
 8W6  C25  C   CR16  0  -0.292   -4.4925  -18.6937   -8.5217
 8W6  C26  C   CR16  0  -0.241   -3.2893  -18.0427   -8.7264
 8W6  C27  C   CR6   0  -0.098   -2.8886  -17.0202   -7.8686
 8W6  C31  C   C     0   0.531   -1.5916  -16.3517   -8.1249
 8W6  O33  O   O     0  -0.441   -0.8600  -16.6330   -9.0447
 8W6  O32  O   OH1   0  -0.594   -1.3067  -15.4079   -7.2376
 8W6  H1   H   HCR6  0   0.281  -14.7688  -12.7201   -1.4714
 8W6  H2   H   HCR6  0   0.290  -12.7205  -11.7667   -2.3906
 8W6  H3   H   HCH3  0   0.262   -9.4750  -11.7070   -3.9262
 8W6  H4   H   HCH3  0   0.232  -11.2044  -11.3585   -4.1055
 8W6  H5   H   HCH3  0   0.232  -10.4541  -11.3501   -2.4927
 8W6  H6   H   HCR6  0   0.278  -13.2883  -16.6636   -2.2381
 8W6  H7   H   HCH2  0   0.264  -11.1126  -17.0030   -2.9852
 8W6  H8   H   HCH2  0   0.274   -9.9499  -15.6976   -2.9357
 8W6  H9   H   HCH1  0   0.306  -10.7904  -14.9479   -5.2078
 8W6  H10  H   HCH2  0   0.269  -12.9541  -16.2915   -4.9255
 8W6  H11  H   HCH2  0   0.245  -12.0255  -17.7312   -5.2931
 8W6  H12  H   HNH1  0   0.399  -13.2294  -16.7394   -7.1929
 8W6  H13  H   HCH2  0   0.204  -12.5174  -17.6878  -11.0635
 8W6  H14  H   HCH2  0   0.205  -12.8753  -15.9780  -11.3198
 8W6  H15  H   HCH3  0   0.236  -14.7740  -17.4045  -12.0274
 8W6  H16  H   HCH3  0   0.232  -14.9128  -18.0893  -10.4102
 8W6  H17  H   HCH3  0   0.232  -15.2687  -16.3782  -10.6834
 8W6  H18  H   HCH2  0   0.316   -9.5095  -15.5522   -8.4340
 8W6  H19  H   HCH2  0   0.298  -10.0854  -14.7270   -7.0128
 8W6  H20  H   HNH1  0   0.426   -7.8145  -18.3466   -5.6341
 8W6  H21  H   HCH1  0   0.263   -6.9559  -19.4907   -8.1866
 8W6  H22  H   HCH2  0   0.236   -5.9633  -19.9814   -5.3493
 8W6  H23  H   HCH2  0   0.253   -5.5097  -20.8942   -6.7692
 8W6  H24  H   HCH3  0   0.240   -7.2713  -22.1177   -5.5703
 8W6  H25  H   HCH3  0   0.224   -8.3499  -20.7320   -5.6091
 8W6  H26  H   HCH3  0   0.227   -7.9311  -21.5606   -7.1059
 8W6  H27  H   HCR6  0   0.250   -5.5497  -17.0199   -5.7788
 8W6  H28  H   HCR6  0   0.266   -3.4349  -15.8738   -6.1229
 8W6  H29  H   HCR6  0   0.257   -4.7927  -19.4824   -9.2014
 8W6  H30  H   HCR6  0   0.264   -2.6615  -18.3308   -9.5590
 8W6  H31  H   HOH1  0   0.487   -0.4484  -15.0106   -7.4459
 8W6  CL2  CL  CL    0  -0.140  -15.6015  -15.4375   -1.1369

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
 8W6  C63  C64  single    1.511  0.020  1.511
 8W6  C63  O62  single    1.415  0.020  1.415
 8W6  O18  C17  double    1.216  0.020  1.216
 8W6  N14  O62  single    1.384  0.020  1.384
 8W6  N14  C13  double    1.284  0.020  1.284
 8W6  C35  C30  single    1.522  0.020  1.522
 8W6  C15  C13  single    1.499  0.020  1.499
 8W6  C15  N16  single    1.461  0.020  1.461
 8W6  C17  N19  single    1.338  0.020  1.338
 8W6  C17  N16  single    1.425  0.020  1.425
 8W6  C13  N12  single    1.354  0.020  1.354
 8W6  C20  C30  single    1.532  0.020  1.532
 8W6  C20  N19  single    1.445  0.020  1.445
 8W6  C20  C21  single    1.513  0.020  1.513
 8W6  C25  C21  aromatic  1.392  0.020  1.392
 8W6  C25  C26  aromatic  1.383  0.020  1.383
 8W6  N16  C1   single    1.375  0.020  1.375
 8W6  C21  C29  aromatic  1.391  0.020  1.391
 8W6  C26  C27  aromatic  1.394  0.020  1.394
 8W6  N12  C11  single    1.449  0.020  1.449
 8W6  C29  C28  aromatic  1.386  0.020  1.386
 8W6  C1   C3   single    1.519  0.020  1.519
 8W6  C1   O2   double    1.218  0.020  1.218
 8W6  C27  C28  aromatic  1.394  0.020  1.394
 8W6  C27  C31  single    1.482  0.020  1.482
 8W6  O33  C31  double    1.208  0.020  1.208
 8W6  C11  C3   single    1.532  0.020  1.532
 8W6  C3   C4   single    1.537  0.020  1.537
 8W6  C31  O32  single    1.326  0.020  1.326
 8W6  C24  O23  single    1.414  0.020  1.414
 8W6  O23  C6   single    1.345  0.020  1.345
 8W6  C4   C5   single    1.504  0.020  1.504
 8W6  C6   C5   aromatic  1.405  0.020  1.405
 8W6  C6   C7   aromatic  1.391  0.020  1.391
 8W6  C5   C10  aromatic  1.386  0.020  1.386
 8W6  C7   C8   aromatic  1.389  0.020  1.389
 8W6  C10  C9   aromatic  1.388  0.020  1.388
 8W6  C8   C9   aromatic  1.380  0.020  1.380
 8W6  C9   CL2  single    1.736  0.020  1.736
 8W6  C8   H1   single    0.930  0.020  1.080
 8W6  C7   H2   single    0.930  0.020  1.080
 8W6  C24  H3   single    0.970  0.020  1.090
 8W6  C24  H4   single    0.970  0.020  1.090
 8W6  C24  H5   single    0.970  0.020  1.090
 8W6  C10  H6   single    0.930  0.020  1.080
 8W6  C4   H7   single    0.970  0.020  1.090
 8W6  C4   H8   single    0.970  0.020  1.090
 8W6  C3   H9   single    0.970  0.020  1.090
 8W6  C11  H10  single    0.970  0.020  1.090
 8W6  C11  H11  single    0.970  0.020  1.090
 8W6  N12  H12  single    0.890  0.020  1.040
 8W6  C63  H13  single    0.970  0.020  1.090
 8W6  C63  H14  single    0.970  0.020  1.090
 8W6  C64  H15  single    0.970  0.020  1.090
 8W6  C64  H16  single    0.970  0.020  1.090
 8W6  C64  H17  single    0.970  0.020  1.090
 8W6  C15  H18  single    0.970  0.020  1.090
 8W6  C15  H19  single    0.970  0.020  1.090
 8W6  N19  H20  single    0.860  0.020  1.020
 8W6  C20  H21  single    0.970  0.020  1.090
 8W6  C30  H22  single    0.970  0.020  1.090
 8W6  C30  H23  single    0.970  0.020  1.090
 8W6  C35  H24  single    0.970  0.020  1.090
 8W6  C35  H25  single    0.970  0.020  1.090
 8W6  C35  H26  single    0.970  0.020  1.090
 8W6  C29  H27  single    0.930  0.020  1.080
 8W6  C28  H28  single    0.930  0.020  1.080
 8W6  C25  H29  single    0.930  0.020  1.080
 8W6  C26  H30  single    0.930  0.020  1.080
 8W6  O32  H31  single    0.850  0.020  0.980

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
 8W6  N16  C1   C3   116.03  3.000
 8W6  C3   C1   O2   120.79  3.000
 8W6  N16  C1   O2   123.11  3.000
 8W6  C10  C9   C8   120.59  3.000
 8W6  C8   C9   CL2  119.97  3.000
 8W6  C10  C9   CL2  119.44  3.000
 8W6  H1   C8   C7   119.72  3.000
 8W6  H1   C8   C9   120.91  3.000
 8W6  C7   C8   C9   119.37  3.000
 8W6  H2   C7   C6   121.21  3.000
 8W6  H2   C7   C8   118.36  3.000
 8W6  C6   C7   C8   120.43  3.000
 8W6  C5   C6   O23  116.02  3.000
 8W6  C5   C6   C7   120.18  3.000
 8W6  O23  C6   C7   123.80  3.000
 8W6  C24  O23  C6   118.91  3.000
 8W6  H5   C24  H4   108.93  3.000
 8W6  H5   C24  H3   108.79  3.000
 8W6  H4   C24  H3   108.88  3.000
 8W6  H5   C24  O23  111.88  3.000
 8W6  H4   C24  O23  111.82  3.000
 8W6  H3   C24  O23  106.43  3.000
 8W6  H6   C10  C5   119.23  3.000
 8W6  H6   C10  C9   119.93  3.000
 8W6  C5   C10  C9   120.83  3.000
 8W6  C4   C5   C10  120.41  3.000
 8W6  C10  C5   C6   118.60  3.000
 8W6  C4   C5   C6   120.99  3.000
 8W6  H8   C4   H7   106.50  3.000
 8W6  H8   C4   C3   109.05  3.000
 8W6  H7   C4   C3   109.76  3.000
 8W6  H8   C4   C5   109.72  3.000
 8W6  H7   C4   C5   109.05  3.000
 8W6  C3   C4   C5   112.58  3.000
 8W6  H9   C3   C11  109.40  3.000
 8W6  H9   C3   C4   107.90  3.000
 8W6  C11  C3   C4   110.34  3.000
 8W6  H9   C3   C1   110.32  3.000
 8W6  C4   C3   C1   110.24  3.000
 8W6  C11  C3   C1   108.64  3.000
 8W6  H11  C11  H10  106.50  3.000
 8W6  H11  C11  N12  110.90  3.000
 8W6  H10  C11  N12  106.38  3.000
 8W6  H11  C11  C3   108.58  3.000
 8W6  H10  C11  C3   107.88  3.000
 8W6  N12  C11  C3   116.12  3.000
 8W6  H12  N12  C13  114.82  3.000
 8W6  H12  N12  C11  113.19  3.000
 8W6  C13  N12  C11  127.37  3.000
 8W6  C15  C13  N14  114.49  3.000
 8W6  C15  C13  N12  120.15  3.000
 8W6  N14  C13  N12  125.19  3.000
 8W6  O62  N14  C13  111.23  3.000
 8W6  C63  O62  N14  109.87  3.000
 8W6  H14  C63  H13  107.37  3.000
 8W6  H14  C63  C64  110.49  3.000
 8W6  H13  C63  C64  110.40  3.000
 8W6  H14  C63  O62  110.14  3.000
 8W6  H13  C63  O62  110.30  3.000
 8W6  C64  C63  O62  108.15  3.000
 8W6  H17  C64  H16  108.41  3.000
 8W6  H17  C64  H15  107.84  3.000
 8W6  H16  C64  H15  107.81  3.000
 8W6  H17  C64  C63  111.59  3.000
 8W6  H16  C64  C63  111.65  3.000
 8W6  H15  C64  C63  109.38  3.000
 8W6  H19  C15  H18  106.53  3.000
 8W6  H19  C15  N16  109.69  3.000
 8W6  H18  C15  N16  108.48  3.000
 8W6  H19  C15  C13  110.69  3.000
 8W6  H18  C15  C13  107.72  3.000
 8W6  N16  C15  C13  113.46  3.000
 8W6  C17  N16  C15  115.74  3.000
 8W6  C17  N16  C1   125.12  3.000
 8W6  C15  N16  C1   119.13  3.000
 8W6  N19  C17  O18  123.30  3.000
 8W6  N19  C17  N16  117.04  3.000
 8W6  O18  C17  N16  119.66  3.000
 8W6  H20  N19  C20  120.47  3.000
 8W6  H20  N19  C17  118.22  3.000
 8W6  C20  N19  C17  121.13  3.000
 8W6  H21  C20  C21  108.14  3.000
 8W6  H21  C20  C30  107.88  3.000
 8W6  C21  C20  C30  110.33  3.000
 8W6  H21  C20  N19  108.61  3.000
 8W6  C21  C20  N19  112.51  3.000
 8W6  C30  C20  N19  109.25  3.000
 8W6  H23  C30  H22  106.18  3.000
 8W6  H23  C30  C35  109.69  3.000
 8W6  H22  C30  C35  110.38  3.000
 8W6  H23  C30  C20  107.56  3.000
 8W6  H22  C30  C20  109.38  3.000
 8W6  C35  C30  C20  113.36  3.000
 8W6  H26  C35  H25  107.73  3.000
 8W6  H26  C35  H24  107.77  3.000
 8W6  H25  C35  H24  107.37  3.000
 8W6  H26  C35  C30  111.17  3.000
 8W6  H25  C35  C30  112.21  3.000
 8W6  H24  C35  C30  110.39  3.000
 8W6  C25  C21  C29  118.73  3.000
 8W6  C29  C21  C20  121.59  3.000
 8W6  C25  C21  C20  119.61  3.000
 8W6  H27  C29  C28  118.87  3.000
 8W6  H27  C29  C21  120.35  3.000
 8W6  C28  C29  C21  120.77  3.000
 8W6  H28  C28  C27  120.90  3.000
 8W6  H28  C28  C29  118.83  3.000
 8W6  C27  C28  C29  120.26  3.000
 8W6  H29  C25  C26  119.39  3.000
 8W6  H29  C25  C21  119.77  3.000
 8W6  C26  C25  C21  120.84  3.000
 8W6  H30  C26  C27  120.15  3.000
 8W6  H30  C26  C25  119.56  3.000
 8W6  C27  C26  C25  120.29  3.000
 8W6  C31  C27  C26  118.45  3.000
 8W6  C31  C27  C28  122.45  3.000
 8W6  C26  C27  C28  119.10  3.000
 8W6  O32  C31  O33  123.01  3.000
 8W6  O32  C31  C27  113.16  3.000
 8W6  O33  C31  C27  123.82  3.000
 8W6  H31  O32  C31  109.78  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
 8W6  CONST_01  C6   C5   C10  C9      0.00   0.0  0
 8W6  CONST_02  C6   C7   C8   C9      0.00   0.0  0
 8W6  CONST_03  C5   C6   C7   C8      0.00   0.0  0
 8W6  CONST_04  C5   C10  C9   C8      0.00   0.0  0
 8W6  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 8W6  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 8W6  CONST_07  C27  C26  C25  C21     0.00   0.0  0
 8W6  CONST_08  C27  C28  C29  C21     0.00   0.0  0
 8W6  CONST_09  C26  C25  C21  C29     0.00   0.0  0
 8W6  CONST_10  C26  C27  C28  C29     0.00   0.0  0
 8W6  CONST_11  C25  C21  C29  C28     0.00   0.0  0
 8W6  CONST_12  C25  C26  C27  C28     0.00   0.0  0
 8W6  CONST_13  C5   C10  C9   CL2   180.00   0.0  0
 8W6  CONST_14  C7   C8   C9   CL2   180.00   0.0  0
 8W6  CONST_15  C4   C5   C10  C9    180.00   0.0  0
 8W6  CONST_16  O23  C6   C7   C8    180.00   0.0  0
 8W6  CONST_17  C4   C5   C6   C7    180.00   0.0  0
 8W6  CONST_18  C10  C5   C6   O23   180.00   0.0  0
 8W6  CONST_19  C26  C25  C21  C20   180.00   0.0  0
 8W6  CONST_20  C28  C29  C21  C20   180.00   0.0  0
 8W6  CONST_21  C31  C27  C28  C29   180.00   0.0  0
 8W6  CONST_22  C31  C27  C26  C25   180.00   0.0  0
 8W6  CONST_23  H2   C7   C8   C9    180.00   0.0  0
 8W6  CONST_24  H6   C10  C9   C8    180.00   0.0  0
 8W6  CONST_25  H1   C8   C7   C6    180.00   0.0  0
 8W6  CONST_26  H30  C26  C25  C21   180.00   0.0  0
 8W6  CONST_27  H28  C28  C29  C21   180.00   0.0  0
 8W6  CONST_28  H29  C25  C21  C29   180.00   0.0  0
 8W6  CONST_29  H27  C29  C21  C25   180.00   0.0  0
 8W6  CONST_30  C20  N19  C17  N16   180.00   0.0  0
 8W6  CONST_31  H20  N19  C17  N16     0.00   0.0  0
 8W6  CONST_32  H31  O32  C31  C27   180.00   0.0  0
 8W6  CONST_33  C20  N19  C17  O18     0.00   0.0  0
 8W6  Var_01    C3   C4   C5   C6    -73.04  30.0  2
 8W6  Var_02    C5   C6   O23  C24   178.00  30.0  2
 8W6  Var_03    O33  C31  C27  C28  -179.38  30.0  2
 8W6  Var_04    H3   C24  O23  C6   -178.90  30.0  3
 8W6  Var_05    C64  C63  O62  N14  -177.37  30.0  1
 8W6  Var_06    H15  C64  C63  O62  -179.54  30.0  3
 8W6  Var_07    H24  C35  C30  C20   174.92  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
 8W6  chir_01  C3   C1   C11  C4   negativ
 8W6  chir_02  C20  N19  C30  C21  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
 8W6  plan-1  C9   0.020
 8W6  plan-1  C8   0.020
 8W6  plan-1  C7   0.020
 8W6  plan-1  C6   0.020
 8W6  plan-1  O23  0.020
 8W6  plan-1  C10  0.020
 8W6  plan-1  C5   0.020
 8W6  plan-1  C4   0.020
 8W6  plan-1  H1   0.020
 8W6  plan-1  H2   0.020
 8W6  plan-1  H6   0.020
 8W6  plan-1  CL2  0.020
 8W6  plan-2  C27  0.020
 8W6  plan-2  C31  0.020
 8W6  plan-2  O33  0.020
 8W6  plan-2  O32  0.020
 8W6  plan-2  H31  0.020
 8W6  plan-3  C20  0.020
 8W6  plan-3  C21  0.020
 8W6  plan-3  C29  0.020
 8W6  plan-3  C28  0.020
 8W6  plan-3  C25  0.020
 8W6  plan-3  C26  0.020
 8W6  plan-3  C27  0.020
 8W6  plan-3  C31  0.020
 8W6  plan-3  H27  0.020
 8W6  plan-3  H28  0.020
 8W6  plan-3  H29  0.020
 8W6  plan-3  H30  0.020
 8W6  plan-4  C1   0.020
 8W6  plan-4  O2   0.020
 8W6  plan-4  C3   0.020
 8W6  plan-4  C15  0.020
 8W6  plan-4  N16  0.020
 8W6  plan-4  C17  0.020
 8W6  plan-4  O18  0.020
 8W6  plan-4  N19  0.020
 8W6  plan-4  C20  0.020
 8W6  plan-4  H20  0.020
 8W6  plan-5  C11  0.020
 8W6  plan-5  N12  0.020
 8W6  plan-5  C13  0.020
 8W6  plan-5  N14  0.020
 8W6  plan-5  O62  0.020
 8W6  plan-5  C15  0.020
 8W6  plan-5  H12  0.020

