# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 20:58:28 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C
#
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
 P7C  P7C  1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea  ligand  69  36  .  2022-07-22  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_P7C
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
 P7C  CL1   CL  CL    0  -0.077  -5.2136  -2.3402   1.8817
 P7C  N2    N   NT    0  -0.409   8.6381  -3.0246   0.0372
 P7C  S2    S   S2    0   0.238  -1.2098   2.9448   0.0913
 P7C  CL2   CL  CL    0  -0.092  -8.3071  -2.5238   1.5073
 P7C  C3    C   CR5   0   0.081  -0.8054   1.2684   0.1175
 P7C  C4    C   CR5   0  -0.071   0.5525   1.0735   0.2141
 P7C  C5    C   CR15  0  -0.252   1.2533   2.3162   0.3304
 P7C  C10   C   C     0   0.550   1.1438  -0.2805   0.2773
 P7C  C11   C   CR5   0  -0.095   0.4566   3.4094   0.2818
 P7C  O11   O   O     0  -0.511   0.5310  -1.1884   0.8413
 P7C  N12   N   NH1   0  -0.758  -1.7520   0.2737   0.0676
 P7C  C13   C   C     0   0.743  -3.0835   0.4899  -0.1450
 P7C  C14   C   CT    0  -0.170   0.8257   4.8703   0.3515
 P7C  O14   O   O     0  -0.484  -3.5383   1.5997  -0.3521
 P7C  N15   N   NH1   0  -0.790  -3.8292  -0.6539  -0.1016
 P7C  C16   C   CR6   0   0.435  -5.2154  -0.6852  -0.2538
 P7C  C17   C   CR16  0  -0.286  -5.8557   0.0168  -1.2716
 P7C  C19   C   CR16  0  -0.233  -7.9944  -0.8305  -0.5553
 P7C  C20   C   CR6   0  -0.001  -7.3637  -1.5469   0.4477
 P7C  C22   C   CH3   0  -0.631   0.1087   5.5346   1.5338
 P7C  C23   C   CR16  0  -0.257  -7.2311  -0.0490  -1.4078
 P7C  C24   C   CR6   0  -0.083  -5.9845  -1.4701   0.6115
 P7C  C25   C   CH2   0  -0.303   3.0696  -1.7223  -0.0444
 P7C  C26   C   C     0   0.543   5.4748   0.0788  -1.1735
 P7C  N26   N   NT    0  -0.456   2.3603  -0.4803  -0.2820
 P7C  C28   C   CH2   0  -0.333   4.4923  -1.4923   0.4516
 P7C  N29   N   NT    0  -0.445   5.4597  -1.1316  -0.5742
 P7C  C33   C   CH2   0  -0.595   4.2884   0.9847  -0.9137
 P7C  C34   C   CH2   0  -0.348   2.9419   0.3678  -1.3036
 P7C  C35   C   CH2   0  -0.332   6.5285  -2.0799  -0.8413
 P7C  C36   C   CH2   0  -0.264   7.6505  -1.9746   0.1874
 P7C  C37   C   CH3   0  -0.527   9.4315  -2.8713  -1.1648
 P7C  C38   C   CH3   0  -0.518   9.4932  -3.1088   1.2022
 P7C  H5    H   HCR5  0   0.266   2.3215   2.3794   0.4778
 P7C  H7    H   HCH3  0   0.243   2.6068   6.0657   0.5979
 P7C  H7A   H   HCH3  0   0.234   2.6725   4.5319   1.4627
 P7C  H7B   H   HCH3  0   0.230   2.8894   4.5737  -0.2927
 P7C  H8    H   HCH3  0   0.234   0.9137   5.1124  -1.8128
 P7C  H8A   H   HCH3  0   0.227  -0.6576   5.5219  -1.1223
 P7C  H8B   H   HCH3  0   0.233   0.7005   6.6227  -0.9200
 P7C  HN12  H   HNH1  0   0.429  -1.4038  -0.6505   0.2932
 P7C  HN15  H   HNH1  0   0.414  -3.3852  -1.4997   0.2246
 P7C  H17   H   HCR6  0   0.283  -5.2740   0.6003  -1.9690
 P7C  H19   H   HCR6  0   0.290  -9.0672  -0.8927  -0.6716
 P7C  H22   H   HCH3  0   0.233   0.3712   6.5926   1.5904
 P7C  H22A  H   HCH3  0   0.228  -0.9772   5.4722   1.4400
 P7C  H22B  H   HCH3  0   0.234   0.3912   5.0651   2.4773
 P7C  H23   H   HCR6  0   0.278  -7.7164   0.5002  -2.2028
 P7C  H25   H   HCH2  0   0.274   2.5337  -2.2909   0.7109
 P7C  H25A  H   HCH2  0   0.252   3.0884  -2.3266  -0.9574
 P7C  H28   H   HCH2  0   0.265   4.4878  -0.7614   1.2650
 P7C  H28A  H   HCH2  0   0.282   4.8341  -2.4288   0.8902
 P7C  H33   H   HCH2  0   0.277   4.2683   1.3007   0.1336
 P7C  H33A  H   HCH2  0   0.283   4.4451   1.8832  -1.5098
 P7C  H34   H   HCH2  0   0.277   3.0608  -0.2306  -2.2130
 P7C  H34A  H   HCH2  0   0.295   2.2438   1.1592  -1.5608
 P7C  H35   H   HCH2  0   0.250   6.1087  -3.0875  -0.8182
 P7C  H35A  H   HCH2  0   0.257   6.8982  -1.9090  -1.8500
 P7C  H36   H   HCH2  0   0.235   7.2140  -2.0665   1.1861
 P7C  H36A  H   HCH2  0   0.199   8.0996  -0.9681   0.1347
 P7C  H37   H   HCH3  0   0.192  10.0044  -1.9304  -1.1837
 P7C  H37A  H   HCH3  0   0.236  10.1426  -3.6947  -1.2453
 P7C  H37B  H   HCH3  0   0.236   8.8063  -2.8977  -2.0570
 P7C  H38   H   HCH3  0   0.233   8.8937  -3.2713   2.0990
 P7C  H38A  H   HCH3  0   0.232  10.1788  -3.9513   1.1005
 P7C  H38B  H   HCH3  0   0.191  10.0998  -2.2036   1.3637
 P7C  O33   O   O     0  -0.499   6.3755   0.4268  -1.9258
 P7C  C7    C   CH3   0  -0.660   2.3361   5.0102   0.5412
 P7C  C8    C   CH3   0  -0.631   0.4199   5.5685  -0.9534

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
 P7C  CL1  C24   single    1.722  0.020  1.722
 P7C  N2   C36   single    1.449  0.020  1.449
 P7C  N2   C37   single    1.448  0.020  1.448
 P7C  N2   C38   single    1.448  0.020  1.448
 P7C  S2   C3    aromatic  1.725  0.020  1.725
 P7C  S2   C11   aromatic  1.740  0.020  1.740
 P7C  CL2  C20   single    1.723  0.020  1.723
 P7C  C3   C4    aromatic  1.375  0.020  1.375
 P7C  C3   N12   single    1.374  0.020  1.374
 P7C  C4   C5    aromatic  1.431  0.020  1.431
 P7C  C4   C10   single    1.479  0.020  1.479
 P7C  C5   C11   aromatic  1.354  0.020  1.354
 P7C  C7   C14   single    1.529  0.020  1.529
 P7C  C8   C14   single    1.535  0.020  1.535
 P7C  C10  O11   double    1.232  0.020  1.232
 P7C  C10  N26   single    1.354  0.020  1.354
 P7C  C11  C14   single    1.508  0.020  1.508
 P7C  N12  C13   single    1.366  0.020  1.366
 P7C  C13  O14   double    1.217  0.020  1.217
 P7C  C13  N15   single    1.366  0.020  1.366
 P7C  C14  C22   single    1.534  0.020  1.534
 P7C  N15  C16   single    1.395  0.020  1.395
 P7C  C16  C17   aromatic  1.392  0.020  1.392
 P7C  C16  C24   aromatic  1.399  0.020  1.399
 P7C  C17  C23   aromatic  1.384  0.020  1.384
 P7C  C19  C20   aromatic  1.384  0.020  1.384
 P7C  C19  C23   aromatic  1.386  0.020  1.386
 P7C  C20  C24   aromatic  1.391  0.020  1.391
 P7C  C25  N26   single    1.450  0.020  1.450
 P7C  C25  C28   single    1.524  0.020  1.524
 P7C  C26  N29   single    1.351  0.020  1.351
 P7C  C26  C33   single    1.515  0.020  1.515
 P7C  C26  O33   double    1.224  0.020  1.224
 P7C  N26  C34   single    1.449  0.020  1.449
 P7C  C28  N29   single    1.455  0.020  1.455
 P7C  N29  C35   single    1.454  0.020  1.454
 P7C  C33  C34   single    1.532  0.020  1.532
 P7C  C35  C36   single    1.526  0.020  1.526
 P7C  C5   H5    single    0.930  0.020  1.080
 P7C  C7   H7    single    0.970  0.020  1.090
 P7C  C7   H7A   single    0.970  0.020  1.090
 P7C  C7   H7B   single    0.970  0.020  1.090
 P7C  C8   H8    single    0.970  0.020  1.090
 P7C  C8   H8A   single    0.970  0.020  1.090
 P7C  C8   H8B   single    0.970  0.020  1.090
 P7C  N12  HN12  single    0.860  0.020  1.020
 P7C  N15  HN15  single    0.860  0.020  1.020
 P7C  C17  H17   single    0.930  0.020  1.080
 P7C  C19  H19   single    0.930  0.020  1.080
 P7C  C22  H22   single    0.970  0.020  1.090
 P7C  C22  H22A  single    0.970  0.020  1.090
 P7C  C22  H22B  single    0.970  0.020  1.090
 P7C  C23  H23   single    0.930  0.020  1.080
 P7C  C25  H25   single    0.970  0.020  1.090
 P7C  C25  H25A  single    0.970  0.020  1.090
 P7C  C28  H28   single    0.970  0.020  1.090
 P7C  C28  H28A  single    0.970  0.020  1.090
 P7C  C33  H33   single    0.970  0.020  1.090
 P7C  C33  H33A  single    0.970  0.020  1.090
 P7C  C34  H34   single    0.970  0.020  1.090
 P7C  C34  H34A  single    0.970  0.020  1.090
 P7C  C35  H35   single    0.970  0.020  1.090
 P7C  C35  H35A  single    0.970  0.020  1.090
 P7C  C36  H36   single    0.970  0.020  1.090
 P7C  C36  H36A  single    0.970  0.020  1.090
 P7C  C37  H37   single    0.970  0.020  1.090
 P7C  C37  H37A  single    0.970  0.020  1.090
 P7C  C37  H37B  single    0.970  0.020  1.090
 P7C  C38  H38   single    0.970  0.020  1.090
 P7C  C38  H38A  single    0.970  0.020  1.090
 P7C  C38  H38B  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
 P7C  C38   N2   C37   110.51  3.000
 P7C  C38   N2   C36   111.18  3.000
 P7C  C37   N2   C36   112.49  3.000
 P7C  C11   S2   C3     91.91  3.000
 P7C  N12   C3   C4    125.47  3.000
 P7C  N12   C3   S2    122.79  3.000
 P7C  C4    C3   S2    111.74  3.000
 P7C  C10   C4   C5    126.56  3.000
 P7C  C10   C4   C3    121.84  3.000
 P7C  C5    C4   C3    111.48  3.000
 P7C  H5    C5   C11   122.67  3.000
 P7C  H5    C5   C4    123.09  3.000
 P7C  C11   C5   C4    114.21  3.000
 P7C  N26   C10  O11   121.83  3.000
 P7C  N26   C10  C4    118.48  3.000
 P7C  O11   C10  C4    119.70  3.000
 P7C  C14   C11  C5    129.53  3.000
 P7C  C14   C11  S2    119.86  3.000
 P7C  C5    C11  S2    110.60  3.000
 P7C  HN12  N12  C13   120.95  3.000
 P7C  HN12  N12  C3    114.55  3.000
 P7C  C13   N12  C3    124.25  3.000
 P7C  N15   C13  O14   124.40  3.000
 P7C  N15   C13  N12   113.24  3.000
 P7C  O14   C13  N12   122.36  3.000
 P7C  C22   C14  C11   109.91  3.000
 P7C  C22   C14  C8    109.56  3.000
 P7C  C11   C14  C8    109.67  3.000
 P7C  C22   C14  C7    109.06  3.000
 P7C  C11   C14  C7    109.64  3.000
 P7C  C8    C14  C7    108.98  3.000
 P7C  HN15  N15  C16   116.97  3.000
 P7C  HN15  N15  C13   118.15  3.000
 P7C  C16   N15  C13   123.90  3.000
 P7C  C24   C16  C17   118.83  3.000
 P7C  C24   C16  N15   119.44  3.000
 P7C  C17   C16  N15   121.70  3.000
 P7C  H17   C17  C23   119.85  3.000
 P7C  H17   C17  C16   119.80  3.000
 P7C  C23   C17  C16   120.34  3.000
 P7C  H19   C19  C23   120.86  3.000
 P7C  H19   C19  C20   120.02  3.000
 P7C  C23   C19  C20   119.12  3.000
 P7C  C24   C20  C19   120.56  3.000
 P7C  C24   C20  CL2   120.12  3.000
 P7C  C19   C20  CL2   119.31  3.000
 P7C  H22B  C22  H22A  107.90  3.000
 P7C  H22B  C22  H22   108.06  3.000
 P7C  H22A  C22  H22   107.40  3.000
 P7C  H22B  C22  C14   111.05  3.000
 P7C  H22A  C22  C14   111.96  3.000
 P7C  H22   C22  C14   110.32  3.000
 P7C  H23   C23  C19   119.45  3.000
 P7C  H23   C23  C17   119.63  3.000
 P7C  C19   C23  C17   120.91  3.000
 P7C  C20   C24  C16   120.22  3.000
 P7C  C20   C24  CL1   120.19  3.000
 P7C  C16   C24  CL1   119.59  3.000
 P7C  H25A  C25  H25   107.42  3.000
 P7C  H25A  C25  C28   109.79  3.000
 P7C  H25   C25  C28   108.24  3.000
 P7C  H25A  C25  N26   110.15  3.000
 P7C  H25   C25  N26   108.72  3.000
 P7C  C28   C25  N26   112.37  3.000
 P7C  O33   C26  C33   120.77  3.000
 P7C  O33   C26  N29   122.39  3.000
 P7C  C33   C26  N29   116.80  3.000
 P7C  C34   N26  C25   114.86  3.000
 P7C  C34   N26  C10   124.43  3.000
 P7C  C25   N26  C10   119.89  3.000
 P7C  H28A  C28  H28   106.05  3.000
 P7C  H28A  C28  N29   106.76  3.000
 P7C  H28   C28  N29   111.19  3.000
 P7C  H28A  C28  C25   107.11  3.000
 P7C  H28   C28  C25   109.83  3.000
 P7C  N29   C28  C25   115.37  3.000
 P7C  C35   N29  C28   117.17  3.000
 P7C  C35   N29  C26   119.66  3.000
 P7C  C28   N29  C26   122.83  3.000
 P7C  H33A  C33  H33   106.74  3.000
 P7C  H33A  C33  C34   108.62  3.000
 P7C  H33   C33  C34   110.12  3.000
 P7C  H33A  C33  C26   106.65  3.000
 P7C  H33   C33  C26   110.56  3.000
 P7C  C34   C33  C26   113.82  3.000
 P7C  H34A  C34  H34   105.74  3.000
 P7C  H34A  C34  C33   109.38  3.000
 P7C  H34   C34  C33   109.64  3.000
 P7C  H34A  C34  N26   109.59  3.000
 P7C  H34   C34  N26   108.01  3.000
 P7C  C33   C34  N26   114.14  3.000
 P7C  H35A  C35  H35   107.18  3.000
 P7C  H35A  C35  C36   111.36  3.000
 P7C  H35   C35  C36   109.40  3.000
 P7C  H35A  C35  N29   108.53  3.000
 P7C  H35   C35  N29   108.39  3.000
 P7C  C36   C35  N29   111.82  3.000
 P7C  H36A  C36  H36   106.42  3.000
 P7C  H36A  C36  C35   109.27  3.000
 P7C  H36   C36  C35   108.44  3.000
 P7C  H36A  C36  N2    112.25  3.000
 P7C  H36   C36  N2    107.80  3.000
 P7C  C35   C36  N2    112.41  3.000
 P7C  H37B  C37  H37A  107.17  3.000
 P7C  H37B  C37  H37   107.75  3.000
 P7C  H37A  C37  H37   107.72  3.000
 P7C  H37B  C37  N2    111.26  3.000
 P7C  H37A  C37  N2    109.78  3.000
 P7C  H37   C37  N2    112.92  3.000
 P7C  H38B  C38  H38A  107.59  3.000
 P7C  H38B  C38  H38   107.73  3.000
 P7C  H38A  C38  H38   107.88  3.000
 P7C  H38B  C38  N2    113.30  3.000
 P7C  H38A  C38  N2    109.94  3.000
 P7C  H38   C38  N2    110.22  3.000
 P7C  H7B   C7   H7A   108.27  3.000
 P7C  H7B   C7   H7    107.50  3.000
 P7C  H7A   C7   H7    107.68  3.000
 P7C  H7B   C7   C14   111.67  3.000
 P7C  H7A   C7   C14   111.67  3.000
 P7C  H7    C7   C14   109.88  3.000
 P7C  H8B   C8   H8A   107.44  3.000
 P7C  H8B   C8   H8    108.15  3.000
 P7C  H8A   C8   H8    107.89  3.000
 P7C  H8B   C8   C14   110.20  3.000
 P7C  H8A   C8   C14   111.91  3.000
 P7C  H8    C8   C14   111.10  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
 P7C  CONST_01  C5    C4   C3   S2      0.00   0.0  0
 P7C  CONST_02  C4    C5   C11  S2      0.00   0.0  0
 P7C  CONST_03  C5    C11  S2   C3      0.00   0.0  0
 P7C  CONST_04  C11   C5   C4   C3      0.00   0.0  0
 P7C  CONST_05  C11   S2   C3   C4      0.00   0.0  0
 P7C  CONST_06  C19   C23  C17  C16     0.00   0.0  0
 P7C  CONST_07  C19   C20  C24  C16     0.00   0.0  0
 P7C  CONST_08  C20   C24  C16  C17     0.00   0.0  0
 P7C  CONST_09  C20   C19  C23  C17     0.00   0.0  0
 P7C  CONST_10  C24   C16  C17  C23     0.00   0.0  0
 P7C  CONST_11  C24   C20  C19  C23     0.00   0.0  0
 P7C  CONST_12  C17   C16  C24  CL1   180.00   0.0  0
 P7C  CONST_13  C19   C20  C24  CL1   180.00   0.0  0
 P7C  CONST_14  C10   C4   C3   S2    180.00   0.0  0
 P7C  CONST_15  C23   C19  C20  CL2   180.00   0.0  0
 P7C  CONST_16  C16   C24  C20  CL2   180.00   0.0  0
 P7C  CONST_17  C14   C11  S2   C3    180.00   0.0  0
 P7C  CONST_18  C14   C11  C5   C4    180.00   0.0  0
 P7C  CONST_19  N12   C3   C4   C5    180.00   0.0  0
 P7C  CONST_20  C11   C5   C4   C10   180.00   0.0  0
 P7C  CONST_21  N12   C3   S2   C11   180.00   0.0  0
 P7C  CONST_22  C23   C17  C16  N15   180.00   0.0  0
 P7C  CONST_23  C20   C24  C16  N15   180.00   0.0  0
 P7C  CONST_24  H5    C5   C11  S2    180.00   0.0  0
 P7C  CONST_25  H23   C23  C17  C16   180.00   0.0  0
 P7C  CONST_26  H19   C19  C23  C17   180.00   0.0  0
 P7C  CONST_27  H17   C17  C23  C19   180.00   0.0  0
 P7C  CONST_28  C13   N12  C3   S2      0.00   0.0  0
 P7C  CONST_29  C13   N12  C3   C4    180.00   0.0  0
 P7C  CONST_32  HN12  N12  C3   S2    180.00   0.0  0
 P7C  CONST_34  O14   C13  N12  C3      0.00   0.0  0
 P7C  CONST_35  C16   N15  C13  O14     0.00   0.0  0
 P7C  CONST_36  N15   C13  N12  C3    180.00   0.0  0
 P7C  CONST_37  C16   N15  C13  N12   180.00   0.0  0
 P7C  Var_01    N26   C10  C4   C3    147.20  30.0  2
 P7C  Var_02    C7    C14  C11  S2    179.10  30.0  2
 P7C  Var_03    N29   C35  C36  N2    172.57  30.0  1
 P7C  Var_04    H7    C7   C14  C11  -179.68  30.0  3
 P7C  Var_05    H8    C8   C14  C11   -59.07  30.0  3
 P7C  Var_06    H22   C22  C14  C11  -179.99  30.0  3
 P7C  Var_07    C37   N2   C36  C35    69.78  30.0  2
 P7C  Var_08    H37   C37  N2   C36    61.07  30.0  3
 P7C  Var_09    H38   C38  N2   C36    57.00  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
 P7C  plan-1  S2    0.020
 P7C  plan-1  C3    0.020
 P7C  plan-1  C4    0.020
 P7C  plan-1  C5    0.020
 P7C  plan-1  C10   0.020
 P7C  plan-1  C11   0.020
 P7C  plan-1  N12   0.020
 P7C  plan-1  C14   0.020
 P7C  plan-1  H5    0.020
 P7C  plan-2  CL1   0.020
 P7C  plan-2  CL2   0.020
 P7C  plan-2  N15   0.020
 P7C  plan-2  C16   0.020
 P7C  plan-2  C17   0.020
 P7C  plan-2  C19   0.020
 P7C  plan-2  C20   0.020
 P7C  plan-2  C23   0.020
 P7C  plan-2  C24   0.020
 P7C  plan-2  H17   0.020
 P7C  plan-2  H19   0.020
 P7C  plan-2  H23   0.020
 P7C  plan-3  C4    0.020
 P7C  plan-3  C10   0.020
 P7C  plan-3  O11   0.020
 P7C  plan-3  C25   0.020
 P7C  plan-3  N26   0.020
 P7C  plan-3  C34   0.020
 P7C  plan-4  C3    0.020
 P7C  plan-4  N12   0.020
 P7C  plan-4  C13   0.020
 P7C  plan-4  O14   0.020
 P7C  plan-4  N15   0.020
 P7C  plan-4  C16   0.020
 P7C  plan-4  HN12  0.020
 P7C  plan-4  HN15  0.020
 P7C  plan-5  C26   0.020
 P7C  plan-5  C28   0.020
 P7C  plan-5  N29   0.020
 P7C  plan-5  C33   0.020
 P7C  plan-5  C35   0.020
 P7C  plan-5  O33   0.020

