# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 08:51:50 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CC[C@@H](CC3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F)F)c1F
#
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
 N7R  N7R  N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide  ligand  67  40  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N7R
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
 N7R  F1    F  F     0  -0.308  -7.8542  -3.2707  -1.1073
 N7R  C2    C  CR6   0   0.407  -6.7254  -3.1599  -0.3977
 N7R  C3    C  CR16  0  -0.418  -6.4019  -4.1061   0.5490
 N7R  C4    C  CR16  0  -0.240  -5.2178  -3.9528   1.2586
 N7R  C5    C  CR16  0  -0.305  -4.3878  -2.8710   1.0146
 N7R  C6    C  CR6   0  -0.036  -4.7122  -1.9041   0.0612
 N7R  C7    C  CH1   0  -0.332  -3.7999  -0.7332  -0.2139
 N7R  C9    C  CH2   0  -0.417  -2.5782  -1.2228  -0.9974
 N7R  C10   C  CH2   0  -0.477  -1.5521  -0.1517  -1.3390
 N7R  C11   C  CH1   0  -0.168  -0.9119   0.4901  -0.1001
 N7R  N13   N  NH1   0  -0.686   0.4206   0.9372  -0.4000
 N7R  C14   C  C     0   0.745   1.2358   1.3090   0.6300
 N7R  O15   O  O     0  -0.536   0.9118   1.1022   1.7942
 N7R  N16   N  NT    0  -0.485   2.4230   1.9056   0.2976
 N7R  C17   C  CH2   0  -0.357   3.0453   1.7683  -1.0104
 N7R  C18   C  CH2   0  -0.431   3.9316   0.5276  -1.0629
 N7R  C19   C  CH1   0  -0.091   4.9696   0.5875   0.0562
 N7R  C20   C  CH2   0  -0.439   4.3305   0.8397   1.4206
 N7R  C21   C  CH2   0  -0.333   3.4178   2.0600   1.3472
 N7R  N22   N  NR5   0  -0.611   5.8452  -0.5754   0.0601
 N7R  C23   C  CR5   0   0.680   5.4365  -1.8781   0.2672
 N7R  O24   O  O     0  -0.492   4.3062  -2.2697   0.4839
 N7R  N25   N  NR15  0  -0.732   6.5713  -2.6505   0.1797
 N7R  C27   C  CR56  0   0.447   7.6688  -1.8709  -0.0730
 N7R  N28   N  N     0  -0.420   8.9085  -2.2621  -0.2165
 N7R  C29   C  CR16  0  -0.094   9.7910  -1.2836  -0.4556
 N7R  C30   C  CR16  0  -0.335   9.4488   0.0552  -0.5498
 N7R  C31   C  CR16  0  -0.217   8.1184   0.4544  -0.3931
 N7R  C32   C  CR56  0   0.262   7.2083  -0.5474  -0.1484
 N7R  C33   C  C     0   0.570  -1.7647   1.6549   0.4057
 N7R  O34   O  O     0  -0.473  -1.3861   2.8058   0.2928
 N7R  N35   N  NT    0  -0.484  -2.9658   1.3338   0.9528
 N7R  C36   C  CH2   0  -0.515  -3.7914   2.3995   1.4664
 N7R  C37   C  CT    0   0.991  -4.8547   2.8456   0.4858
 N7R  F38   F  F     0  -0.301  -4.3482   3.1736  -0.7071
 N7R  F39   F  F     0  -0.309  -5.7748   1.8927   0.2626
 N7R  F40   F  F     0  -0.306  -5.5098   3.9154   0.9540
 N7R  C41   C  CH2   0  -0.314  -3.4302  -0.0386   1.1075
 N7R  C42   C  CR6   0   0.369  -5.8946  -2.0771  -0.6383
 N7R  F43   F  F     0  -0.302  -6.2676  -1.1946  -1.5745
 N7R  H3    H  HCR6  0   0.291  -7.0634  -4.9442   0.7246
 N7R  H4    H  HCR6  0   0.272  -4.9443  -4.6868   2.0038
 N7R  H5    H  HCR6  0   0.268  -3.4688  -2.7779   1.5795
 N7R  H7    H  HCH1  0   0.265  -4.3324  -0.0054  -0.8287
 N7R  H9    H  HCH2  0   0.238  -2.0798  -2.0142  -0.4276
 N7R  H9A   H  HCH2  0   0.258  -2.9219  -1.6818  -1.9267
 N7R  H10   H  HCH2  0   0.269  -0.7569  -0.6275  -1.9159
 N7R  H10A  H  HCH2  0   0.250  -1.9929   0.6133  -1.9849
 N7R  H11   H  HCH1  0   0.277  -0.8352  -0.2707   0.6815
 N7R  HN13  H  HNH1  0   0.397   0.5432   1.3664  -1.3025
 N7R  H17   H  HCH2  0   0.266   2.3112   1.7407  -1.8119
 N7R  H17A  H  HCH2  0   0.258   3.6421   2.6668  -1.1891
 N7R  H18   H  HCH2  0   0.247   3.3076  -0.3619  -0.9624
 N7R  H18A  H  HCH2  0   0.254   4.4331   0.4738  -2.0315
 N7R  H19   H  HCH1  0   0.264   5.6237   1.4388  -0.1531
 N7R  H20   H  HCH2  0   0.245   3.7524  -0.0281   1.7418
 N7R  H20A  H  HCH2  0   0.251   5.1106   1.0078   2.1665
 N7R  H21   H  HCH2  0   0.247   4.0067   2.9529   1.1187
 N7R  H21A  H  HCH2  0   0.269   2.9307   2.2344   2.3021
 N7R  HN25  H  HNR5  0   0.421   6.5702  -3.6535   0.2845
 N7R  H29   H  HCR6  0   0.261  10.8224  -1.5903  -0.5771
 N7R  H30   H  HCR6  0   0.272  10.2161   0.7912  -0.7437
 N7R  H31   H  HCR6  0   0.286   7.8387   1.4969  -0.4615
 N7R  H36   H  HCH2  0   0.307  -4.2836   2.0769   2.3854
 N7R  H36A  H  HCH2  0   0.306  -3.1719   3.2605   1.7143
 N7R  H41   H  HCH2  0   0.291  -4.3084  -0.0059   1.7501
 N7R  H41A  H  HCH2  0   0.266  -2.6860  -0.6228   1.6555

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
 N7R  C2   F1    single    1.338  0.020  1.338
 N7R  C3   C2    aromatic  1.377  0.020  1.377
 N7R  C2   C42   aromatic  1.386  0.020  1.386
 N7R  C4   C3    aromatic  1.389  0.020  1.389
 N7R  C3   H3    single    0.930  0.020  1.080
 N7R  C4   C5    aromatic  1.385  0.020  1.385
 N7R  C4   H4    single    0.930  0.020  1.080
 N7R  C5   C6    aromatic  1.396  0.020  1.396
 N7R  C5   H5    single    0.930  0.020  1.080
 N7R  C6   C7    single    1.510  0.020  1.510
 N7R  C6   C42   aromatic  1.385  0.020  1.385
 N7R  C41  C7    single    1.538  0.020  1.538
 N7R  C9   C7    single    1.532  0.020  1.532
 N7R  C7   H7    single    0.970  0.020  1.090
 N7R  C10  C9    single    1.522  0.020  1.522
 N7R  C9   H9    single    0.970  0.020  1.090
 N7R  C9   H9A   single    0.970  0.020  1.090
 N7R  C11  C10   single    1.535  0.020  1.535
 N7R  C10  H10   single    0.970  0.020  1.090
 N7R  C10  H10A  single    0.970  0.020  1.090
 N7R  N13  C11   single    1.437  0.020  1.437
 N7R  C11  C33   single    1.530  0.020  1.530
 N7R  C11  H11   single    0.970  0.020  1.090
 N7R  C14  N13   single    1.365  0.020  1.365
 N7R  N13  HN13  single    0.890  0.020  1.040
 N7R  O15  C14   double    1.226  0.020  1.226
 N7R  N16  C14   single    1.370  0.020  1.370
 N7R  C17  N16   single    1.455  0.020  1.455
 N7R  N16  C21   single    1.454  0.020  1.454
 N7R  C17  C18   single    1.526  0.020  1.526
 N7R  C17  H17   single    0.970  0.020  1.090
 N7R  C17  H17A  single    0.970  0.020  1.090
 N7R  C18  C19   single    1.528  0.020  1.528
 N7R  C18  H18   single    0.970  0.020  1.090
 N7R  C18  H18A  single    0.970  0.020  1.090
 N7R  N22  C19   single    1.456  0.020  1.456
 N7R  C19  C20   single    1.528  0.020  1.528
 N7R  C19  H19   single    0.970  0.020  1.090
 N7R  C21  C20   single    1.526  0.020  1.526
 N7R  C20  H20   single    0.970  0.020  1.090
 N7R  C20  H20A  single    0.970  0.020  1.090
 N7R  C21  H21   single    0.970  0.020  1.090
 N7R  C21  H21A  single    0.970  0.020  1.090
 N7R  C23  N22   single    1.381  0.020  1.381
 N7R  N22  C32   single    1.379  0.020  1.379
 N7R  O24  C23   double    1.216  0.020  1.216
 N7R  C23  N25   single    1.376  0.020  1.376
 N7R  N25  C27   single    1.370  0.020  1.370
 N7R  N25  HN25  single    0.860  0.020  1.020
 N7R  C27  C32   aromatic  1.403  0.020  1.403
 N7R  C27  N28   aromatic  1.308  0.020  1.308
 N7R  N28  C29   aromatic  1.339  0.020  1.339
 N7R  C29  C30   aromatic  1.385  0.020  1.385
 N7R  C29  H29   single    0.930  0.020  1.080
 N7R  C31  C30   aromatic  1.398  0.020  1.398
 N7R  C30  H30   single    0.930  0.020  1.080
 N7R  C32  C31   aromatic  1.375  0.020  1.375
 N7R  C31  H31   single    0.930  0.020  1.080
 N7R  C33  O34   double    1.217  0.020  1.217
 N7R  C33  N35   single    1.358  0.020  1.358
 N7R  C41  N35   single    1.457  0.020  1.457
 N7R  N35  C36   single    1.443  0.020  1.443
 N7R  C36  C37   single    1.514  0.020  1.514
 N7R  C36  H36   single    0.970  0.020  1.090
 N7R  C36  H36A  single    0.970  0.020  1.090
 N7R  F38  C37   single    1.337  0.020  1.337
 N7R  C37  F39   single    1.343  0.020  1.343
 N7R  C37  F40   single    1.339  0.020  1.339
 N7R  C41  H41   single    0.970  0.020  1.090
 N7R  C41  H41A  single    0.970  0.020  1.090
 N7R  C42  F43   single    1.339  0.020  1.339

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
 N7R  C42   C2   C3   121.02  3.000
 N7R  C42   C2   F1   118.58  3.000
 N7R  C3    C2   F1   120.39  3.000
 N7R  H3    C3   C4   121.58  3.000
 N7R  H3    C3   C2   120.01  3.000
 N7R  C4    C3   C2   118.40  3.000
 N7R  H4    C4   C5   120.00  3.000
 N7R  H4    C4   C3   119.53  3.000
 N7R  C5    C4   C3   120.47  3.000
 N7R  H5    C5   C6   119.60  3.000
 N7R  H5    C5   C4   118.94  3.000
 N7R  C6    C5   C4   121.46  3.000
 N7R  C42   C6   C7   121.39  3.000
 N7R  C42   C6   C5   117.19  3.000
 N7R  C7    C6   C5   121.41  3.000
 N7R  H7    C7   C41  107.47  3.000
 N7R  H7    C7   C9   108.31  3.000
 N7R  C41   C7   C9   113.09  3.000
 N7R  H7    C7   C6   108.97  3.000
 N7R  C9    C7   C6   109.10  3.000
 N7R  C41   C7   C6   109.82  3.000
 N7R  H9A   C9   H9   106.40  3.000
 N7R  H9A   C9   C10  108.48  3.000
 N7R  H9    C9   C10  108.57  3.000
 N7R  H9A   C9   C7   108.57  3.000
 N7R  H9    C9   C7   109.14  3.000
 N7R  C10   C9   C7   115.31  3.000
 N7R  H10A  C10  H10  106.63  3.000
 N7R  H10A  C10  C11  110.62  3.000
 N7R  H10   C10  C11  107.76  3.000
 N7R  H10A  C10  C9   110.67  3.000
 N7R  H10   C10  C9   107.64  3.000
 N7R  C11   C10  C9   113.22  3.000
 N7R  H11   C11  C33  109.43  3.000
 N7R  H11   C11  N13  107.50  3.000
 N7R  C33   C11  N13  110.43  3.000
 N7R  H11   C11  C10  108.37  3.000
 N7R  C33   C11  C10  110.65  3.000
 N7R  N13   C11  C10  110.38  3.000
 N7R  HN13  N13  C14  119.17  3.000
 N7R  HN13  N13  C11  115.63  3.000
 N7R  C14   N13  C11  118.74  3.000
 N7R  N16   C14  O15  122.21  3.000
 N7R  N16   C14  N13  116.94  3.000
 N7R  O15   C14  N13  120.84  3.000
 N7R  C21   N16  C17  111.48  3.000
 N7R  C21   N16  C14  117.65  3.000
 N7R  C17   N16  C14  123.22  3.000
 N7R  H17A  C17  H17  105.60  3.000
 N7R  H17A  C17  C18  110.22  3.000
 N7R  H17   C17  C18  110.25  3.000
 N7R  H17A  C17  N16  107.63  3.000
 N7R  H17   C17  N16  112.11  3.000
 N7R  C18   C17  N16  110.86  3.000
 N7R  H18A  C18  H18  107.71  3.000
 N7R  H18A  C18  C19  109.85  3.000
 N7R  H18   C18  C19  110.67  3.000
 N7R  H18A  C18  C17  109.72  3.000
 N7R  H18   C18  C17  109.12  3.000
 N7R  C19   C18  C17  109.74  3.000
 N7R  H19   C19  N22  105.22  3.000
 N7R  H19   C19  C20  107.01  3.000
 N7R  N22   C19  C20  112.40  3.000
 N7R  H19   C19  C18  107.26  3.000
 N7R  C20   C19  C18  112.12  3.000
 N7R  N22   C19  C18  112.30  3.000
 N7R  H20A  C20  H20  107.44  3.000
 N7R  H20A  C20  C21  109.69  3.000
 N7R  H20   C20  C21  109.47  3.000
 N7R  H20A  C20  C19  109.67  3.000
 N7R  H20   C20  C19  110.69  3.000
 N7R  C21   C20  C19  109.84  3.000
 N7R  H21A  C21  H21  107.10  3.000
 N7R  H21A  C21  C20  110.76  3.000
 N7R  H21   C21  C20  109.93  3.000
 N7R  H21A  C21  N16  110.17  3.000
 N7R  H21   C21  N16  107.71  3.000
 N7R  C20   C21  N16  111.04  3.000
 N7R  C32   N22  C23  109.53  3.000
 N7R  C32   N22  C19  125.30  3.000
 N7R  C23   N22  C19  125.17  3.000
 N7R  N25   C23  O24  126.69  3.000
 N7R  N25   C23  N22  106.03  3.000
 N7R  O24   C23  N22  127.28  3.000
 N7R  HN25  N25  C27  125.88  3.000
 N7R  HN25  N25  C23  123.44  3.000
 N7R  C27   N25  C23  110.68  3.000
 N7R  C32   C27  N28  125.96  3.000
 N7R  N28   C27  N25  127.55  3.000
 N7R  C32   C27  N25  106.48  3.000
 N7R  C29   N28  C27  115.19  3.000
 N7R  H29   C29  C30  120.10  3.000
 N7R  H29   C29  N28  116.15  3.000
 N7R  C30   C29  N28  123.75  3.000
 N7R  H30   C30  C31  120.09  3.000
 N7R  H30   C30  C29  119.67  3.000
 N7R  C31   C30  C29  120.24  3.000
 N7R  H31   C31  C32  122.83  3.000
 N7R  H31   C31  C30  120.95  3.000
 N7R  C32   C31  C30  116.21  3.000
 N7R  C31   C32  C27  118.64  3.000
 N7R  C31   C32  N22  134.08  3.000
 N7R  C27   C32  N22  107.28  3.000
 N7R  N35   C33  O34  122.42  3.000
 N7R  N35   C33  C11  116.50  3.000
 N7R  O34   C33  C11  121.07  3.000
 N7R  C41   N35  C36  118.39  3.000
 N7R  C36   N35  C33  118.35  3.000
 N7R  C41   N35  C33  123.18  3.000
 N7R  H36A  C36  H36  107.37  3.000
 N7R  H36A  C36  C37  108.30  3.000
 N7R  H36   C36  C37  108.41  3.000
 N7R  H36A  C36  N35  109.84  3.000
 N7R  H36   C36  N35  109.85  3.000
 N7R  C37   C36  N35  112.90  3.000
 N7R  F40   C37  F39  106.85  3.000
 N7R  F40   C37  F38  107.54  3.000
 N7R  F39   C37  F38  106.58  3.000
 N7R  F40   C37  C36  110.64  3.000
 N7R  F39   C37  C36  112.32  3.000
 N7R  F38   C37  C36  112.59  3.000
 N7R  H41A  C41  H41  105.63  3.000
 N7R  H41A  C41  N35  109.85  3.000
 N7R  H41   C41  N35  106.95  3.000
 N7R  H41A  C41  C7   110.67  3.000
 N7R  H41   C41  C7   109.07  3.000
 N7R  N35   C41  C7   114.25  3.000
 N7R  F43   C42  C6   120.57  3.000
 N7R  F43   C42  C2   117.98  3.000
 N7R  C6    C42  C2   121.45  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
 N7R  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 N7R  CONST_02  C5    C6   C42  C2     0.00   0.0  0
 N7R  CONST_03  C6    C42  C2   C3     0.00   0.0  0
 N7R  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 N7R  CONST_05  C42   C2   C3   C4     0.00   0.0  0
 N7R  CONST_06  C42   C6   C5   C4     0.00   0.0  0
 N7R  CONST_07  C30   C31  C32  C27    0.00   0.0  0
 N7R  CONST_08  C30   C29  N28  C27    0.00   0.0  0
 N7R  CONST_09  C31   C32  C27  N28    0.00   0.0  0
 N7R  CONST_10  C31   C30  C29  N28    0.00   0.0  0
 N7R  CONST_11  C32   C27  N28  C29    0.00   0.0  0
 N7R  CONST_12  C32   C31  C30  C29    0.00   0.0  0
 N7R  CONST_13  C7    C6   C42  C2   180.00   0.0  0
 N7R  CONST_14  C7    C6   C5   C4   180.00   0.0  0
 N7R  CONST_15  N25   C23  N22  C19  180.00   0.0  0
 N7R  CONST_16  C27   C32  N22  C19  180.00   0.0  0
 N7R  CONST_17  C27   N25  C23  N22    0.00   0.0  0
 N7R  CONST_18  N25   C27  C32  N22    0.00   0.0  0
 N7R  CONST_19  C27   C32  N22  C23    0.00   0.0  0
 N7R  CONST_20  C32   C27  N25  C23    0.00   0.0  0
 N7R  CONST_21  C32   N22  C23  N25    0.00   0.0  0
 N7R  CONST_22  C4    C3   C2   F1   180.00   0.0  0
 N7R  CONST_23  C6    C42  C2   F1   180.00   0.0  0
 N7R  CONST_24  F43   C42  C2   C3   180.00   0.0  0
 N7R  CONST_25  F43   C42  C6   C5   180.00   0.0  0
 N7R  CONST_26  F43   C42  C6   C7     0.00   0.0  0
 N7R  CONST_27  O24   C23  N22  C19    0.00   0.0  0
 N7R  CONST_28  C32   N22  C23  O24  180.00   0.0  0
 N7R  CONST_29  C27   N25  C23  O24  180.00   0.0  0
 N7R  CONST_30  H4    C4   C3   C2   180.00   0.0  0
 N7R  CONST_31  H5    C5   C4   C3   180.00   0.0  0
 N7R  CONST_32  H3    C3   C4   C5   180.00   0.0  0
 N7R  CONST_33  H31   C31  C32  N22    0.00   0.0  0
 N7R  CONST_34  H29   C29  N28  C27  180.00   0.0  0
 N7R  CONST_35  H30   C30  C29  N28  180.00   0.0  0
 N7R  CONST_36  HN25  N25  C23  N22  180.00   0.0  0
 N7R  CONST_38  C21   N16  C14  O15    0.00   0.0  0
 N7R  CONST_39  N16   C14  N13  C11  180.00   0.0  0
 N7R  CONST_41  C21   N16  C14  N13  180.00   0.0  0
 N7R  CONST_42  O15   C14  N13  C11    0.00   0.0  0
 N7R  Var_01    C19   C18  C17  N16  -55.99  30.0  1
 N7R  Var_02    C19   C20  C21  N16   55.46  30.0  1
 N7R  Var_03    C20   C21  N16  C17  -61.11  30.0  1
 N7R  Var_04    C21   N16  C17  C18   61.37  30.0  1
 N7R  Var_05    F38   C37  C36  N35  -53.76  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
 N7R  chir_01  C7   C6   C41  C9   negativ
 N7R  chir_02  C11  N13  C10  C33  positiv
 N7R  chir_03  C19  N22  C18  C20  negativ

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
 N7R  plan-1  F1    0.020
 N7R  plan-1  C2    0.020
 N7R  plan-1  C3    0.020
 N7R  plan-1  C4    0.020
 N7R  plan-1  C5    0.020
 N7R  plan-1  C6    0.020
 N7R  plan-1  C7    0.020
 N7R  plan-1  C42   0.020
 N7R  plan-1  F43   0.020
 N7R  plan-1  H3    0.020
 N7R  plan-1  H4    0.020
 N7R  plan-1  H5    0.020
 N7R  plan-2  C11   0.020
 N7R  plan-2  N13   0.020
 N7R  plan-2  C14   0.020
 N7R  plan-2  O15   0.020
 N7R  plan-2  N16   0.020
 N7R  plan-2  C17   0.020
 N7R  plan-2  C21   0.020
 N7R  plan-2  HN13  0.020
 N7R  plan-3  C19   0.020
 N7R  plan-3  N22   0.020
 N7R  plan-3  C23   0.020
 N7R  plan-3  O24   0.020
 N7R  plan-3  N25   0.020
 N7R  plan-3  C27   0.020
 N7R  plan-3  N28   0.020
 N7R  plan-3  C29   0.020
 N7R  plan-3  C30   0.020
 N7R  plan-3  C31   0.020
 N7R  plan-3  C32   0.020
 N7R  plan-3  HN25  0.020
 N7R  plan-3  H29   0.020
 N7R  plan-3  H30   0.020
 N7R  plan-3  H31   0.020
 N7R  plan-4  C11   0.020
 N7R  plan-4  C33   0.020
 N7R  plan-4  O34   0.020
 N7R  plan-4  N35   0.020
 N7R  plan-4  C36   0.020
 N7R  plan-4  C41   0.020

