# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 15:44:02 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: ~{N}-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C
#
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
 D8C  D8C  ~{N}-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide  ligand  66  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D8C
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
 D8C  C16  C   CR6   0   0.303   5.1604   0.2221  -0.0327
 D8C  C18  C   CH3   0  -0.742   4.5188  -2.0796  -0.9089
 D8C  C20  C   CR6   0  -0.070  -4.4952   0.4753   1.4314
 D8C  C21  C   CR6   0   0.344  -5.3001  -0.1041   0.4478
 D8C  C22  C   CH2   0  -0.280   7.6873  -2.0183   1.4921
 D8C  C15  C   CR16  0  -0.318   4.8568   1.5863   0.1072
 D8C  C13  C   CR66  0  -0.024   2.6462   1.2422  -0.7875
 D8C  C12  C   CR66  0   0.347   2.9689  -0.1083  -0.9269
 D8C  C11  C   CR6   0   0.273   1.3264   1.6785  -1.1718
 D8C  C10  C   CR6   0   0.551   0.8024  -0.6188  -1.7847
 D8C  C8   C   CH2   0  -0.334  -0.9970   1.1029  -1.9682
 D8C  C9   C   CR6   0  -0.283   0.4280   0.7685  -1.6162
 D8C  C3   C   CR6   0  -0.088  -3.2643   1.6902  -0.2269
 D8C  C4   C   CR16  0  -0.251  -4.0591   1.1216  -1.2169
 D8C  C2   C   CR16  0  -0.232  -3.5059   1.3848   1.1062
 D8C  C1   C   CR16  0  -0.252  -5.0775   0.2479  -0.8797
 D8C  C6   C   CH2   0  -0.342  -0.3170   3.4145  -1.8582
 D8C  C5   C   C     0   0.541  -2.2186   2.7158  -0.5344
 D8C  O5   O   OS    0  -0.647  -5.8799  -2.7300  -1.0035
 D8C  S1   S   S     0   1.321  -6.1688  -2.6264   0.4149
 D8C  O4   O   OS    0  -0.656  -7.3556  -3.2576   0.9620
 D8C  C27  C   CH3   0  -0.797  -4.7419  -3.1834   1.3151
 D8C  CL1  CL  CL    0  -0.096  -4.7413   0.0618   3.0922
 D8C  O2   O   O     0  -0.472  -2.2191   3.7737   0.0764
 D8C  N1   N   NT    0  -0.458  -1.3328   2.4365  -1.5158
 D8C  C7   C   CH2   0  -0.525   0.9588   3.1288  -1.0836
 D8C  C14  C   CR16  0  -0.352   3.6327   2.0868  -0.2723
 D8C  C17  C   CR6   0  -0.041   4.2106  -0.6438  -0.6008
 D8C  O3   O   O     0  -0.464   2.0561  -0.9749  -1.4323
 D8C  O1   O   O     0  -0.433   0.0789  -1.4840  -2.2193
 D8C  N3   N   NT    0  -0.513   6.3969  -0.2903   0.3562
 D8C  C23  C   CH2   0  -0.322   6.3896  -1.2369   1.4657
 D8C  C24  C   CH2   0  -0.319   7.5210   0.6199   0.4592
 D8C  C25  C   CH2   0  -0.275   8.8116  -0.1798   0.4803
 D8C  N4   N   NT    0  -0.413   8.8200  -1.1203   1.5813
 D8C  C26  C   CH3   0  -0.517  10.0698  -1.8398   1.6626
 D8C  H1   H   HCH3  0   0.253   4.1298  -2.7612  -0.1493
 D8C  H2   H   HCH3  0   0.260   4.0849  -2.3817  -1.8609
 D8C  H3   H   HCH3  0   0.255   5.5957  -2.2289  -0.9682
 D8C  H4   H   HCH2  0   0.240   7.6847  -2.6805   2.3612
 D8C  H5   H   HCH2  0   0.194   7.7401  -2.6584   0.5935
 D8C  H6   H   HCR6  0   0.272   5.5845   2.2609   0.5365
 D8C  H7   H   HCH2  0   0.279  -1.1512   1.0264  -3.0496
 D8C  H8   H   HCH2  0   0.288  -1.6546   0.3684  -1.5081
 D8C  H9   H   HCR6  0   0.283  -3.9068   1.3776  -2.2574
 D8C  H10  H   HCR6  0   0.292  -2.9098   1.8325   1.8897
 D8C  H11  H   HCR6  0   0.287  -5.7197  -0.1558  -1.6488
 D8C  H12  H   HCH2  0   0.271  -0.1289   3.3369  -2.9315
 D8C  H13  H   HCH2  0   0.280  -0.6781   4.4191  -1.6583
 D8C  H14  H   HCH3  0   0.294  -3.8635  -2.6359   0.9796
 D8C  H15  H   HCH3  0   0.295  -4.9047  -3.0327   2.3793
 D8C  H16  H   HCH3  0   0.316  -4.6136  -4.2437   1.1026
 D8C  H17  H   HNC1  0   0.417  -6.7497  -0.8669   1.6919
 D8C  H18  H   HCH2  0   0.280   0.8407   3.4128  -0.0336
 D8C  H19  H   HCH2  0   0.276   1.7691   3.7434  -1.4811
 D8C  H20  H   HCR6  0   0.267   3.4304   3.1412  -0.1404
 D8C  H21  H   HCH2  0   0.264   5.5547  -1.9273   1.3682
 D8C  H22  H   HCH2  0   0.228   6.2605  -0.7054   2.4200
 D8C  H23  H   HCH2  0   0.255   7.5331   1.2853  -0.4050
 D8C  H24  H   HCH2  0   0.214   7.4700   1.2441   1.3636
 D8C  H25  H   HCH2  0   0.193   8.9339  -0.6848  -0.4937
 D8C  H26  H   HCH2  0   0.240   9.6516   0.5093   0.5938
 D8C  H28  H   HCH3  0   0.192  10.2718  -2.4625   0.7768
 D8C  H29  H   HCH3  0   0.233  10.8988  -1.1388   1.7726
 D8C  H30  H   HCH3  0   0.233  10.0682  -2.4947   2.5354
 D8C  N2   N   NC1   0  -0.816  -6.3327  -1.0026   0.7765

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
 D8C  C26  N4   single    1.444  0.020  1.444
 D8C  N4   C22  single    1.448  0.020  1.448
 D8C  N4   C25  single    1.448  0.020  1.448
 D8C  C22  C23  single    1.515  0.020  1.515
 D8C  C25  C24  single    1.518  0.020  1.518
 D8C  C23  N3   single    1.458  0.020  1.458
 D8C  C24  N3   single    1.450  0.020  1.450
 D8C  N3   C16  single    1.394  0.020  1.394
 D8C  C16  C17  aromatic  1.405  0.020  1.405
 D8C  C16  C15  aromatic  1.405  0.020  1.405
 D8C  C18  C17  single    1.501  0.020  1.501
 D8C  C17  C12  aromatic  1.391  0.020  1.391
 D8C  C15  C14  aromatic  1.376  0.020  1.376
 D8C  C12  O3   single    1.356  0.020  1.356
 D8C  C12  C13  aromatic  1.395  0.020  1.395
 D8C  C14  C13  aromatic  1.397  0.020  1.397
 D8C  O3   C10  single    1.350  0.020  1.350
 D8C  C13  C11  single    1.442  0.020  1.442
 D8C  C10  O1   double    1.209  0.020  1.209
 D8C  C10  C9   single    1.447  0.020  1.447
 D8C  C11  C9   double    1.354  0.020  1.354
 D8C  C11  C7   single    1.499  0.020  1.499
 D8C  C9   C8   single    1.506  0.020  1.506
 D8C  C7   C6   single    1.520  0.020  1.520
 D8C  C8   N1   single    1.448  0.020  1.448
 D8C  C6   N1   single    1.451  0.020  1.451
 D8C  N1   C5   single    1.351  0.020  1.351
 D8C  C4   C1   aromatic  1.384  0.020  1.384
 D8C  C4   C3   aromatic  1.391  0.020  1.391
 D8C  C5   O2   double    1.222  0.020  1.222
 D8C  C5   C3   single    1.497  0.020  1.497
 D8C  C1   C21  aromatic  1.391  0.020  1.391
 D8C  C3   C2   aromatic  1.389  0.020  1.389
 D8C  O5   S1   double    1.451  0.020  1.451
 D8C  C27  S1   single    1.777  0.020  1.777
 D8C  C21  N2   single    1.408  0.020  1.408
 D8C  C21  C20  aromatic  1.397  0.020  1.397
 D8C  S1   N2   single    1.672  0.020  1.672
 D8C  S1   O4   double    1.451  0.020  1.451
 D8C  C2   C20  aromatic  1.383  0.020  1.383
 D8C  C20  CL1  single    1.729  0.020  1.729
 D8C  C18  H1   single    0.970  0.020  1.090
 D8C  C18  H2   single    0.970  0.020  1.090
 D8C  C18  H3   single    0.970  0.020  1.090
 D8C  C22  H4   single    0.970  0.020  1.090
 D8C  C22  H5   single    0.970  0.020  1.090
 D8C  C15  H6   single    0.930  0.020  1.080
 D8C  C8   H7   single    0.970  0.020  1.090
 D8C  C8   H8   single    0.970  0.020  1.090
 D8C  C4   H9   single    0.930  0.020  1.080
 D8C  C2   H10  single    0.930  0.020  1.080
 D8C  C1   H11  single    0.930  0.020  1.080
 D8C  C6   H12  single    0.970  0.020  1.090
 D8C  C6   H13  single    0.970  0.020  1.090
 D8C  C27  H14  single    0.970  0.020  1.090
 D8C  C27  H15  single    0.970  0.020  1.090
 D8C  C27  H16  single    0.970  0.020  1.090
 D8C  N2   H17  single    0.890  0.020  1.040
 D8C  C7   H18  single    0.970  0.020  1.090
 D8C  C7   H19  single    0.970  0.020  1.090
 D8C  C14  H20  single    0.930  0.020  1.080
 D8C  C23  H21  single    0.970  0.020  1.090
 D8C  C23  H22  single    0.970  0.020  1.090
 D8C  C24  H23  single    0.970  0.020  1.090
 D8C  C24  H24  single    0.970  0.020  1.090
 D8C  C25  H25  single    0.970  0.020  1.090
 D8C  C25  H26  single    0.970  0.020  1.090
 D8C  C26  H28  single    0.970  0.020  1.090
 D8C  C26  H29  single    0.970  0.020  1.090
 D8C  C26  H30  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
 D8C  N3   C16  C17  119.07  3.000
 D8C  C17  C16  C15  119.51  3.000
 D8C  N3   C16  C15  121.40  3.000
 D8C  H3   C18  H2   107.97  3.000
 D8C  H3   C18  H1   107.73  3.000
 D8C  H2   C18  H1   107.04  3.000
 D8C  H3   C18  C17  110.22  3.000
 D8C  H2   C18  C17  111.29  3.000
 D8C  H1   C18  C17  112.41  3.000
 D8C  CL1  C20  C2   119.02  3.000
 D8C  CL1  C20  C21  119.68  3.000
 D8C  C2   C20  C21  121.30  3.000
 D8C  N2   C21  C1   120.11  3.000
 D8C  N2   C21  C20  121.54  3.000
 D8C  C1   C21  C20  118.34  3.000
 D8C  H5   C22  H4   107.22  3.000
 D8C  H5   C22  N4   111.84  3.000
 D8C  H4   C22  N4   109.19  3.000
 D8C  H5   C22  C23  109.01  3.000
 D8C  H4   C22  C23  108.93  3.000
 D8C  N4   C22  C23  110.56  3.000
 D8C  H6   C15  C14  118.77  3.000
 D8C  H6   C15  C16  120.00  3.000
 D8C  C14  C15  C16  121.21  3.000
 D8C  C14  C13  C11  124.16  3.000
 D8C  C11  C13  C12  118.54  3.000
 D8C  C14  C13  C12  117.30  3.000
 D8C  O3   C12  C17  116.24  3.000
 D8C  O3   C12  C13  120.00  3.000
 D8C  C17  C12  C13  123.75  3.000
 D8C  C7   C11  C9   120.46  3.000
 D8C  C7   C11  C13  120.10  3.000
 D8C  C9   C11  C13  119.43  3.000
 D8C  O1   C10  O3   117.45  3.000
 D8C  O1   C10  C9   124.98  3.000
 D8C  O3   C10  C9   117.57  3.000
 D8C  H8   C8   H7   106.58  3.000
 D8C  H8   C8   N1   110.46  3.000
 D8C  H7   C8   N1   109.89  3.000
 D8C  H8   C8   C9   108.86  3.000
 D8C  H7   C8   C9   110.41  3.000
 D8C  N1   C8   C9   110.55  3.000
 D8C  C8   C9   C10  115.51  3.000
 D8C  C8   C9   C11  123.75  3.000
 D8C  C10  C9   C11  120.73  3.000
 D8C  C5   C3   C2   118.00  3.000
 D8C  C2   C3   C4   119.59  3.000
 D8C  C5   C3   C4   122.21  3.000
 D8C  H9   C4   C1   119.16  3.000
 D8C  H9   C4   C3   120.47  3.000
 D8C  C1   C4   C3   120.35  3.000
 D8C  H10  C2   C3   120.57  3.000
 D8C  H10  C2   C20  119.75  3.000
 D8C  C3   C2   C20  119.66  3.000
 D8C  H11  C1   C4   120.00  3.000
 D8C  H11  C1   C21  119.32  3.000
 D8C  C4   C1   C21  120.67  3.000
 D8C  H13  C6   H12  107.69  3.000
 D8C  H13  C6   C7   111.06  3.000
 D8C  H12  C6   C7   110.05  3.000
 D8C  H13  C6   N1   110.32  3.000
 D8C  H12  C6   N1   107.72  3.000
 D8C  C7   C6   N1   109.92  3.000
 D8C  N1   C5   O2   122.85  3.000
 D8C  O2   C5   C3   119.37  3.000
 D8C  N1   C5   C3   117.75  3.000
 D8C  N2   S1   C27  105.88  3.000
 D8C  N2   S1   O4   105.12  3.000
 D8C  C27  S1   O4   109.23  3.000
 D8C  O4   S1   O5   120.01  3.000
 D8C  N2   S1   O5   107.47  3.000
 D8C  C27  S1   O5   108.24  3.000
 D8C  H16  C27  H15  110.10  3.000
 D8C  H16  C27  H14  109.55  3.000
 D8C  H15  C27  H14  110.67  3.000
 D8C  H16  C27  S1   107.52  3.000
 D8C  H15  C27  S1   109.41  3.000
 D8C  H14  C27  S1   109.53  3.000
 D8C  C5   N1   C6   119.41  3.000
 D8C  C5   N1   C8   124.71  3.000
 D8C  C6   N1   C8   112.63  3.000
 D8C  H19  C7   H18  106.46  3.000
 D8C  H19  C7   C6   109.37  3.000
 D8C  H18  C7   C6   110.47  3.000
 D8C  H19  C7   C11  109.95  3.000
 D8C  H18  C7   C11  109.52  3.000
 D8C  C6   C7   C11  110.97  3.000
 D8C  H20  C14  C13  120.14  3.000
 D8C  H20  C14  C15  119.17  3.000
 D8C  C13  C14  C15  120.66  3.000
 D8C  C12  C17  C18  120.24  3.000
 D8C  C12  C17  C16  117.45  3.000
 D8C  C18  C17  C16  122.26  3.000
 D8C  C10  O3   C12  123.62  3.000
 D8C  C24  N3   C23  110.93  3.000
 D8C  C24  N3   C16  118.47  3.000
 D8C  C23  N3   C16  116.51  3.000
 D8C  H22  C23  H21  107.12  3.000
 D8C  H22  C23  N3   110.31  3.000
 D8C  H21  C23  N3   110.34  3.000
 D8C  H22  C23  C22  109.55  3.000
 D8C  H21  C23  C22  109.36  3.000
 D8C  N3   C23  C22  110.10  3.000
 D8C  H24  C24  H23  107.80  3.000
 D8C  H24  C24  C25  109.07  3.000
 D8C  H23  C24  C25  108.84  3.000
 D8C  H24  C24  N3   112.25  3.000
 D8C  H23  C24  N3   109.59  3.000
 D8C  C25  C24  N3   109.23  3.000
 D8C  H26  C25  H25  107.16  3.000
 D8C  H26  C25  N4   109.04  3.000
 D8C  H25  C25  N4   111.91  3.000
 D8C  H26  C25  C24  108.83  3.000
 D8C  H25  C25  C24  108.84  3.000
 D8C  N4   C25  C24  110.95  3.000
 D8C  C26  N4   C25  111.80  3.000
 D8C  C25  N4   C22  110.57  3.000
 D8C  C26  N4   C22  111.80  3.000
 D8C  H30  C26  H29  107.82  3.000
 D8C  H30  C26  H28  107.71  3.000
 D8C  H29  C26  H28  107.75  3.000
 D8C  H30  C26  N4   110.05  3.000
 D8C  H29  C26  N4   110.06  3.000
 D8C  H28  C26  N4   113.27  3.000
 D8C  H17  N2   S1   111.42  3.000
 D8C  H17  N2   C21  115.25  3.000
 D8C  S1   N2   C21  119.84  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
 D8C  CONST_01  C13  C12  C17  C16     0.00   0.0  0
 D8C  CONST_02  C13  C14  C15  C16     0.00   0.0  0
 D8C  CONST_03  C4   C1   C21  C20     0.00   0.0  0
 D8C  CONST_04  C4   C3   C2   C20     0.00   0.0  0
 D8C  CONST_05  C3   C4   C1   C21     0.00   0.0  0
 D8C  CONST_06  C3   C2   C20  C21     0.00   0.0  0
 D8C  CONST_07  C12  C17  C16  C15     0.00   0.0  0
 D8C  CONST_08  C12  C13  C14  C15     0.00   0.0  0
 D8C  CONST_09  C1   C4   C3   C2      0.00   0.0  0
 D8C  CONST_10  C1   C21  C20  C2      0.00   0.0  0
 D8C  CONST_11  C17  C16  C15  C14     0.00   0.0  0
 D8C  CONST_12  C17  C12  C13  C14     0.00   0.0  0
 D8C  CONST_13  N3   C16  C17  C12   180.00   0.0  0
 D8C  CONST_14  N3   C16  C15  C14   180.00   0.0  0
 D8C  CONST_15  N3   C16  C17  C18     0.00   0.0  0
 D8C  CONST_16  C15  C16  C17  C18   180.00   0.0  0
 D8C  CONST_17  O3   C12  C17  C18     0.00   0.0  0
 D8C  CONST_18  C13  C12  C17  C18   180.00   0.0  0
 D8C  CONST_19  C5   C3   C2   C20   180.00   0.0  0
 D8C  CONST_20  CL1  C20  C2   C3    180.00   0.0  0
 D8C  CONST_21  N2   C21  C1   C4    180.00   0.0  0
 D8C  CONST_22  N2   C21  C20  C2    180.00   0.0  0
 D8C  CONST_23  C5   C3   C4   C1    180.00   0.0  0
 D8C  CONST_24  CL1  C20  C21  C1    180.00   0.0  0
 D8C  CONST_26  C6   N1   C5   C3    180.00   0.0  0
 D8C  CONST_27  H20  C14  C15  C16   180.00   0.0  0
 D8C  CONST_28  H11  C1   C21  C20   180.00   0.0  0
 D8C  CONST_29  H9   C4   C1   C21   180.00   0.0  0
 D8C  CONST_30  H10  C2   C20  C21   180.00   0.0  0
 D8C  CONST_31  H6   C15  C14  C13   180.00   0.0  0
 D8C  CONST_33  O2   C5   N1   C6      0.00   0.0  0
 D8C  Var_01    C22  C23  N3   C16   162.38  30.0  1
 D8C  Var_02    C25  C24  N3   C16  -163.19  30.0  1
 D8C  Var_03    C24  C25  N4   C22    57.89  30.0  1
 D8C  Var_04    C23  N3   C16  C15   114.85  30.0  2
 D8C  Var_05    C10  C9   C11  C13    -3.72  30.0  1
 D8C  Var_06    C6   C7   C11  C13   165.33  30.0  1
 D8C  Var_07    C9   C10  O3   C12     0.39  30.0  1
 D8C  Var_08    C9   C11  C13  C12     1.97  30.0  1
 D8C  Var_09    O3   C10  C9   C11     2.61  30.0  1
 D8C  Var_10    N1   C8   C9   C11   -11.49  30.0  1
 D8C  Var_11    N1   C6   C7   C11    47.90  30.0  1
 D8C  Var_12    C17  C12  O3   C10   179.25  30.0  1
 D8C  Var_13    C7   C6   N1   C8    -66.95  30.0  1
 D8C  Var_14    C6   N1   C8   C9     46.69  30.0  1
 D8C  Var_15    N4   C22  C23  N3     56.90  30.0  1
 D8C  Var_16    N4   C25  C24  N3    -58.02  30.0  1
 D8C  Var_17    C25  N4   C22  C23   -57.07  30.0  1
 D8C  Var_18    N1   C5   C3   C4    -50.63  30.0  2
 D8C  Var_19    H1   C18  C17  C16   100.37  30.0  2
 D8C  Var_20    H28  C26  N4   C22    61.78  30.0  3
 D8C  Var_21    O5   S1   N2   C21   -54.70  30.0  2
 D8C  Var_22    H14  C27  S1   O5     53.63  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
 D8C  plan-1  C20  0.020
 D8C  plan-1  C21  0.020
 D8C  plan-1  C3   0.020
 D8C  plan-1  C4   0.020
 D8C  plan-1  C2   0.020
 D8C  plan-1  C1   0.020
 D8C  plan-1  C5   0.020
 D8C  plan-1  CL1  0.020
 D8C  plan-1  H9   0.020
 D8C  plan-1  H10  0.020
 D8C  plan-1  H11  0.020
 D8C  plan-1  N2   0.020
 D8C  plan-2  C16  0.020
 D8C  plan-2  C18  0.020
 D8C  plan-2  C15  0.020
 D8C  plan-2  C13  0.020
 D8C  plan-2  C12  0.020
 D8C  plan-2  C11  0.020
 D8C  plan-2  C14  0.020
 D8C  plan-2  C17  0.020
 D8C  plan-2  O3   0.020
 D8C  plan-2  N3   0.020
 D8C  plan-2  H6   0.020
 D8C  plan-2  H20  0.020
 D8C  plan-3  C8   0.020
 D8C  plan-3  C3   0.020
 D8C  plan-3  C6   0.020
 D8C  plan-3  C5   0.020
 D8C  plan-3  O2   0.020
 D8C  plan-3  N1   0.020
 D8C  plan-4  C21  0.020
 D8C  plan-4  S1   0.020
 D8C  plan-4  H17  0.020
 D8C  plan-4  N2   0.020
 D8C  plan-5  C10  0.020
 D8C  plan-5  C9   0.020
 D8C  plan-5  O3   0.020
 D8C  plan-5  O1   0.020

