# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:30:57 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc4ccccc4c3)c(Oc5ccc(cc5)C(N)=N)n2)cc1
#
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
 N4A  N4A  4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide  ligand  64  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_N4A
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
 N4A  O4   O  OS    0  -0.639  -5.0192  -0.6689  -2.0916
 N4A  S1   S  S     0   1.359  -4.4298   0.6363  -1.8575
 N4A  O3   O  OS    0  -0.647  -5.2219   1.8412  -2.0256
 N4A  C18  C  CR6   0  -0.215  -3.6885   0.6262  -0.2533
 N4A  C23  C  CR16  0  -0.234  -3.4132   1.8566   0.3812
 N4A  C22  C  CR16  0  -0.294  -2.7425   1.8555   1.5693
 N4A  C21  C  CR66  0   0.117  -2.2963   0.6470   2.1552
 N4A  C27  C  CR16  0  -0.298  -1.5406   0.6304   3.3485
 N4A  C26  C  CR16  0  -0.245  -1.0725  -0.5509   3.8573
 N4A  C25  C  CR16  0  -0.251  -1.3515  -1.7720   3.2079
 N4A  C24  C  CR16  0  -0.301  -2.0955  -1.7885   2.0603
 N4A  C20  C  CR66  0   0.120  -2.5777  -0.5812   1.5037
 N4A  C19  C  CR16  0  -0.291  -3.2963  -0.5681   0.2883
 N4A  N2   N  NC1   0  -0.792  -3.1529   0.7862  -2.9278
 N4A  C1   C  CR6   0   0.065  -2.1137  -0.1622  -2.8077
 N4A  C2   C  CR6   0   0.533  -0.9382   0.1120  -2.1021
 N4A  O1   O  O2    0  -0.508  -0.7702   1.3528  -1.6159
 N4A  C7   C  CR6   0   0.350   0.3300   1.6373  -0.8349
 N4A  C12  C  CR16  0  -0.229   0.5707   0.9659   0.3548
 N4A  C11  C  CR16  0  -0.265   1.6540   1.3326   1.1293
 N4A  C10  C  CR6   0   0.039   2.5137   2.3520   0.7260
 N4A  C28  C  C     0   0.324   3.6698   2.7138   1.5889
 N4A  N4   N  NH2   0  -0.823   4.7574   3.1981   0.9213
 N4A  N3   N  N     0  -0.646   3.5552   2.5850   2.8545
 N4A  C9   C  CR16  0  -0.294   2.2542   3.0136  -0.4706
 N4A  C8   C  CR16  0  -0.307   1.1623   2.6606  -1.2521
 N4A  C5   C  CR16  0  -0.131  -2.2325  -1.4385  -3.3436
 N4A  C4   C  CR16  0  -0.408  -1.2512  -2.3920  -3.1296
 N4A  C3   C  CR6   0   0.519  -0.1536  -1.9950  -2.3766
 N4A  N1   N  N     0  -0.458   0.0057  -0.7739  -1.9204
 N4A  O2   O  O2    0  -0.514   0.8094  -2.8945  -2.0852
 N4A  C6   C  CR6   0   0.347   1.6922  -2.5269  -1.0885
 N4A  C17  C  CR16  0  -0.275   1.2914  -2.5964   0.2373
 N4A  C16  C  CR16  0  -0.270   2.1609  -2.1886   1.2306
 N4A  C15  C  CR6   0   0.056   3.4290  -1.7046   0.9153
 N4A  C29  C  C     0   0.342   4.3159  -1.2205   2.0072
 N4A  N6   N  N     0  -0.651   4.1286  -1.6608   3.1914
 N4A  N5   N  NH2   0  -0.821   5.3074  -0.3630   1.6199
 N4A  C14  C  CR16  0  -0.297   3.8228  -1.6808  -0.4197
 N4A  C13  C  CR16  0  -0.287   2.9574  -2.0879  -1.4251
 N4A  H1   H  HCR6  0   0.283  -3.7310   2.7897  -0.0630
 N4A  H2   H  HCR6  0   0.269  -2.5312   2.7923   2.0690
 N4A  H3   H  HCR6  0   0.262  -1.3249   1.5674   3.8469
 N4A  H4   H  HCR6  0   0.267  -0.4827  -0.5531   4.7644
 N4A  H5   H  HCR6  0   0.268  -0.9737  -2.6976   3.6218
 N4A  H6   H  HCR6  0   0.267  -2.3129  -2.7241   1.5597
 N4A  H7   H  HCR6  0   0.289  -3.5150  -1.5094  -0.1998
 N4A  H8   H  HNC1  0   0.420  -2.8541   1.7520  -3.0216
 N4A  H9   H  HCR6  0   0.270  -0.0662   0.1560   0.6777
 N4A  H10  H  HCR6  0   0.256   1.8458   0.8157   2.0593
 N4A  H11  H  HNH2  0   0.396   4.8984   2.9370  -0.0405
 N4A  H12  H  HNH2  0   0.392   5.6080   3.3409   1.4417
 N4A  H13  H  H     0   0.320   4.4213   2.8292   3.3279
 N4A  H14  H  HCR6  0   0.263   2.8889   3.8252  -0.8030
 N4A  H15  H  HCR6  0   0.272   0.9604   3.1825  -2.1785
 N4A  H16  H  HCR6  0   0.291  -3.1133  -1.6908  -3.9178
 N4A  H17  H  HCR6  0   0.284  -1.3433  -3.3975  -3.5143
 N4A  H18  H  HCR6  0   0.265   0.2977  -2.9422   0.4935
 N4A  H19  H  HCR6  0   0.256   1.8453  -2.2180   2.2647
 N4A  H20  H  H     0   0.324   4.7723  -1.2308   3.8501
 N4A  H21  H  HNH2  0   0.385   5.1519   0.2230   0.8164
 N4A  H22  H  HNH2  0   0.388   5.8199   0.1007   2.3531
 N4A  H23  H  HCR6  0   0.261   4.8121  -1.3421  -0.6983
 N4A  H24  H  HCR6  0   0.271   3.2652  -2.0467  -2.4620

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
 N4A  C25  C24  aromatic  1.368  0.020  1.368
 N4A  C25  C26  aromatic  1.411  0.020  1.411
 N4A  C24  C20  aromatic  1.414  0.020  1.414
 N4A  C26  C27  aromatic  1.369  0.020  1.369
 N4A  C20  C19  aromatic  1.412  0.020  1.412
 N4A  C20  C21  aromatic  1.419  0.020  1.419
 N4A  C27  C21  aromatic  1.413  0.020  1.413
 N4A  C19  C18  aromatic  1.369  0.020  1.369
 N4A  C21  C22  aromatic  1.415  0.020  1.415
 N4A  O4   S1   double    1.451  0.020  1.451
 N4A  C18  S1   single    1.767  0.020  1.767
 N4A  C18  C23  aromatic  1.412  0.020  1.412
 N4A  C22  C23  aromatic  1.364  0.020  1.364
 N4A  S1   O3   double    1.452  0.020  1.452
 N4A  S1   N2   single    1.673  0.020  1.673
 N4A  N2   C1   single    1.412  0.020  1.412
 N4A  C1   C5   aromatic  1.389  0.020  1.389
 N4A  C1   C2   aromatic  1.398  0.020  1.398
 N4A  O1   C2   single    1.343  0.020  1.343
 N4A  O1   C7   single    1.379  0.020  1.379
 N4A  C12  C7   aromatic  1.387  0.020  1.387
 N4A  C12  C11  aromatic  1.381  0.020  1.381
 N4A  C5   C4   aromatic  1.385  0.020  1.385
 N4A  C2   N1   aromatic  1.307  0.020  1.307
 N4A  C7   C8   aromatic  1.383  0.020  1.383
 N4A  C11  C10  aromatic  1.393  0.020  1.393
 N4A  C4   C3   aromatic  1.389  0.020  1.389
 N4A  N1   C3   aromatic  1.313  0.020  1.313
 N4A  C8   C9   aromatic  1.388  0.020  1.388
 N4A  C10  C9   aromatic  1.392  0.020  1.392
 N4A  C10  C28  single    1.487  0.020  1.487
 N4A  C3   O2   single    1.350  0.020  1.350
 N4A  N3   C28  double    1.277  0.020  1.277
 N4A  C28  N4   single    1.365  0.020  1.365
 N4A  O2   C6   single    1.381  0.020  1.381
 N4A  C13  C6   aromatic  1.381  0.020  1.381
 N4A  C13  C14  aromatic  1.388  0.020  1.388
 N4A  C6   C17  aromatic  1.387  0.020  1.387
 N4A  C14  C15  aromatic  1.392  0.020  1.392
 N4A  C17  C16  aromatic  1.382  0.020  1.382
 N4A  C15  C16  aromatic  1.394  0.020  1.394
 N4A  C15  C29  single    1.488  0.020  1.488
 N4A  N6   C29  double    1.277  0.020  1.277
 N4A  C29  N5   single    1.367  0.020  1.367
 N4A  C23  H1   single    0.930  0.020  1.080
 N4A  C22  H2   single    0.930  0.020  1.080
 N4A  C27  H3   single    0.930  0.020  1.080
 N4A  C26  H4   single    0.930  0.020  1.080
 N4A  C25  H5   single    0.930  0.020  1.080
 N4A  C24  H6   single    0.930  0.020  1.080
 N4A  C19  H7   single    0.930  0.020  1.080
 N4A  N2   H8   single    0.890  0.020  1.040
 N4A  C12  H9   single    0.930  0.020  1.080
 N4A  C11  H10  single    0.930  0.020  1.080
 N4A  N4   H11  single    0.890  0.020  1.040
 N4A  N4   H12  single    0.890  0.020  1.040
 N4A  N3   H13  single    0.890  0.020  1.040
 N4A  C9   H14  single    0.930  0.020  1.080
 N4A  C8   H15  single    0.930  0.020  1.080
 N4A  C5   H16  single    0.930  0.020  1.080
 N4A  C4   H17  single    0.930  0.020  1.080
 N4A  C17  H18  single    0.930  0.020  1.080
 N4A  C16  H19  single    0.930  0.020  1.080
 N4A  N6   H20  single    0.890  0.020  1.040
 N4A  N5   H21  single    0.890  0.020  1.040
 N4A  N5   H22  single    0.890  0.020  1.040
 N4A  C14  H23  single    0.930  0.020  1.080
 N4A  C13  H24  single    0.930  0.020  1.080

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
 N4A  N2   S1   C18  105.14  3.000
 N4A  N2   S1   O3   105.54  3.000
 N4A  C18  S1   O3   109.80  3.000
 N4A  N2   S1   O4   106.70  3.000
 N4A  O3   S1   O4   120.41  3.000
 N4A  C18  S1   O4   108.16  3.000
 N4A  C19  C18  C23  121.79  3.000
 N4A  C23  C18  S1   119.01  3.000
 N4A  C19  C18  S1   118.97  3.000
 N4A  H1   C23  C22  120.20  3.000
 N4A  H1   C23  C18  120.68  3.000
 N4A  C22  C23  C18  119.12  3.000
 N4A  H2   C22  C21  119.10  3.000
 N4A  H2   C22  C23  119.82  3.000
 N4A  C21  C22  C23  121.08  3.000
 N4A  C20  C21  C27  118.94  3.000
 N4A  C27  C21  C22  121.90  3.000
 N4A  C20  C21  C22  119.12  3.000
 N4A  H3   C27  C26  120.50  3.000
 N4A  H3   C27  C21  119.02  3.000
 N4A  C26  C27  C21  120.47  3.000
 N4A  H4   C26  C25  119.47  3.000
 N4A  H4   C26  C27  119.99  3.000
 N4A  C25  C26  C27  120.55  3.000
 N4A  H5   C25  C24  120.04  3.000
 N4A  H5   C25  C26  119.69  3.000
 N4A  C24  C25  C26  120.27  3.000
 N4A  H6   C24  C20  119.15  3.000
 N4A  H6   C24  C25  120.49  3.000
 N4A  C20  C24  C25  120.36  3.000
 N4A  C19  C20  C24  121.35  3.000
 N4A  C19  C20  C21  119.23  3.000
 N4A  C24  C20  C21  119.39  3.000
 N4A  H7   C19  C20  118.87  3.000
 N4A  H7   C19  C18  121.49  3.000
 N4A  C20  C19  C18  119.64  3.000
 N4A  H8   N2   C1   115.48  3.000
 N4A  H8   N2   S1   111.66  3.000
 N4A  C1   N2   S1   116.56  3.000
 N4A  C5   C1   C2   116.53  3.000
 N4A  C2   C1   N2   122.00  3.000
 N4A  C5   C1   N2   121.42  3.000
 N4A  N1   C2   O1   119.04  3.000
 N4A  N1   C2   C1   122.98  3.000
 N4A  O1   C2   C1   117.97  3.000
 N4A  C7   O1   C2   119.70  3.000
 N4A  C8   C7   C12  120.82  3.000
 N4A  C8   C7   O1   117.50  3.000
 N4A  C12  C7   O1   121.62  3.000
 N4A  H9   C12  C11  119.61  3.000
 N4A  H9   C12  C7   121.15  3.000
 N4A  C11  C12  C7   119.24  3.000
 N4A  H10  C11  C10  119.30  3.000
 N4A  H10  C11  C12  119.64  3.000
 N4A  C10  C11  C12  121.06  3.000
 N4A  C9   C10  C28  121.88  3.000
 N4A  C28  C10  C11  119.32  3.000
 N4A  C9   C10  C11  118.79  3.000
 N4A  N3   C28  N4   126.29  3.000
 N4A  N4   C28  C10  114.96  3.000
 N4A  N3   C28  C10  118.73  3.000
 N4A  H12  N4   H11  114.34  3.000
 N4A  H12  N4   C28  118.06  3.000
 N4A  H11  N4   C28  119.14  3.000
 N4A  H13  N3   C28  111.15  3.000
 N4A  H14  C9   C8   118.61  3.000
 N4A  H14  C9   C10  120.74  3.000
 N4A  C8   C9   C10  120.65  3.000
 N4A  H15  C8   C9   120.40  3.000
 N4A  H15  C8   C7   120.17  3.000
 N4A  C9   C8   C7   119.43  3.000
 N4A  H16  C5   C4   119.90  3.000
 N4A  H16  C5   C1   119.27  3.000
 N4A  C4   C5   C1   120.82  3.000
 N4A  H17  C4   C3   121.75  3.000
 N4A  H17  C4   C5   121.69  3.000
 N4A  C3   C4   C5   116.54  3.000
 N4A  O2   C3   N1   117.27  3.000
 N4A  O2   C3   C4   119.37  3.000
 N4A  N1   C3   C4   123.36  3.000
 N4A  C3   N1   C2   119.62  3.000
 N4A  C6   O2   C3   115.75  3.000
 N4A  C13  C6   C17  120.91  3.000
 N4A  C17  C6   O2   119.46  3.000
 N4A  C13  C6   O2   119.62  3.000
 N4A  H18  C17  C16  120.11  3.000
 N4A  H18  C17  C6   120.49  3.000
 N4A  C16  C17  C6   119.38  3.000
 N4A  H19  C16  C15  119.43  3.000
 N4A  H19  C16  C17  119.72  3.000
 N4A  C15  C16  C17  120.83  3.000
 N4A  C14  C15  C29  121.98  3.000
 N4A  C29  C15  C16  119.30  3.000
 N4A  C14  C15  C16  118.71  3.000
 N4A  N5   C29  N6   125.83  3.000
 N4A  N5   C29  C15  115.38  3.000
 N4A  N6   C29  C15  118.74  3.000
 N4A  H20  N6   C29  111.23  3.000
 N4A  H22  N5   H21  113.05  3.000
 N4A  H22  N5   C29  116.84  3.000
 N4A  H21  N5   C29  118.64  3.000
 N4A  H23  C14  C13  118.38  3.000
 N4A  H23  C14  C15  120.73  3.000
 N4A  C13  C14  C15  120.89  3.000
 N4A  H24  C13  C14  120.37  3.000
 N4A  H24  C13  C6   120.41  3.000
 N4A  C14  C13  C6   119.21  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
 N4A  CONST_01  C24  C20  C19  C18   180.00   0.0  0
 N4A  CONST_02  C21  C20  C19  C18     0.00   0.0  0
 N4A  CONST_03  C21  C22  C23  C18     0.00   0.0  0
 N4A  CONST_04  C20  C19  C18  C23     0.00   0.0  0
 N4A  CONST_05  C20  C21  C22  C23     0.00   0.0  0
 N4A  CONST_06  C27  C21  C22  C23   180.00   0.0  0
 N4A  CONST_07  C24  C20  C21  C22   180.00   0.0  0
 N4A  CONST_08  C19  C20  C21  C22     0.00   0.0  0
 N4A  CONST_09  C26  C27  C21  C22   180.00   0.0  0
 N4A  CONST_10  C19  C18  C23  C22     0.00   0.0  0
 N4A  CONST_11  C25  C24  C20  C21     0.00   0.0  0
 N4A  CONST_12  C25  C26  C27  C21     0.00   0.0  0
 N4A  CONST_13  C24  C25  C26  C27     0.00   0.0  0
 N4A  CONST_14  C24  C20  C21  C27     0.00   0.0  0
 N4A  CONST_15  C19  C20  C21  C27   180.00   0.0  0
 N4A  CONST_16  C20  C24  C25  C26     0.00   0.0  0
 N4A  CONST_17  C20  C21  C27  C26     0.00   0.0  0
 N4A  CONST_18  C19  C20  C24  C25   180.00   0.0  0
 N4A  CONST_19  C3   C4   C5   C1      0.00   0.0  0
 N4A  CONST_20  C3   N1   C2   C1      0.00   0.0  0
 N4A  CONST_21  C4   C5   C1   C2      0.00   0.0  0
 N4A  CONST_22  C4   C3   N1   C2      0.00   0.0  0
 N4A  CONST_23  C10  C11  C12  C7      0.00   0.0  0
 N4A  CONST_24  C10  C9   C8   C7      0.00   0.0  0
 N4A  CONST_25  C9   C8   C7   C12     0.00   0.0  0
 N4A  CONST_26  C9   C10  C11  C12     0.00   0.0  0
 N4A  CONST_27  C8   C7   C12  C11     0.00   0.0  0
 N4A  CONST_28  C8   C9   C10  C11     0.00   0.0  0
 N4A  CONST_29  N1   C2   C1   C5      0.00   0.0  0
 N4A  CONST_30  N1   C3   C4   C5      0.00   0.0  0
 N4A  CONST_31  C15  C14  C13  C6      0.00   0.0  0
 N4A  CONST_32  C15  C16  C17  C6      0.00   0.0  0
 N4A  CONST_33  C14  C13  C6   C17     0.00   0.0  0
 N4A  CONST_34  C14  C15  C16  C17     0.00   0.0  0
 N4A  CONST_35  C13  C6   C17  C16     0.00   0.0  0
 N4A  CONST_36  C13  C14  C15  C16     0.00   0.0  0
 N4A  CONST_37  C20  C19  C18  S1    180.00   0.0  0
 N4A  CONST_38  C22  C23  C18  S1    180.00   0.0  0
 N4A  CONST_39  C4   C5   C1   N2    180.00   0.0  0
 N4A  CONST_40  N1   C2   C1   N2    180.00   0.0  0
 N4A  CONST_41  O2   C3   N1   C2    180.00   0.0  0
 N4A  CONST_42  C5   C1   C2   O1    180.00   0.0  0
 N4A  CONST_43  C3   N1   C2   O1    180.00   0.0  0
 N4A  CONST_44  C11  C12  C7   O1    180.00   0.0  0
 N4A  CONST_45  C9   C8   C7   O1    180.00   0.0  0
 N4A  CONST_46  C28  C10  C11  C12   180.00   0.0  0
 N4A  CONST_47  C8   C9   C10  C28   180.00   0.0  0
 N4A  CONST_48  O2   C3   C4   C5    180.00   0.0  0
 N4A  CONST_49  C14  C13  C6   O2    180.00   0.0  0
 N4A  CONST_50  C16  C17  C6   O2    180.00   0.0  0
 N4A  CONST_51  C29  C15  C16  C17   180.00   0.0  0
 N4A  CONST_52  C13  C14  C15  C29   180.00   0.0  0
 N4A  CONST_53  H2   C22  C23  C18   180.00   0.0  0
 N4A  CONST_54  H7   C19  C18  C23   180.00   0.0  0
 N4A  CONST_55  H3   C27  C21  C22     0.00   0.0  0
 N4A  CONST_56  H6   C24  C20  C21   180.00   0.0  0
 N4A  CONST_57  H4   C26  C27  C21   180.00   0.0  0
 N4A  CONST_58  H1   C23  C22  C21   180.00   0.0  0
 N4A  CONST_59  H5   C25  C26  C27   180.00   0.0  0
 N4A  CONST_60  H17  C4   C5   C1    180.00   0.0  0
 N4A  CONST_61  H16  C5   C1   C2    180.00   0.0  0
 N4A  CONST_62  H10  C11  C12  C7    180.00   0.0  0
 N4A  CONST_63  H14  C9   C8   C7    180.00   0.0  0
 N4A  CONST_64  H15  C8   C7   C12   180.00   0.0  0
 N4A  CONST_65  H9   C12  C11  C10   180.00   0.0  0
 N4A  CONST_66  H23  C14  C13  C6    180.00   0.0  0
 N4A  CONST_67  H19  C16  C17  C6    180.00   0.0  0
 N4A  CONST_68  H24  C13  C6   C17   180.00   0.0  0
 N4A  CONST_69  H18  C17  C16  C15   180.00   0.0  0
 N4A  CONST_73  H13  N3   C28  C10   180.00   0.0  0
 N4A  CONST_75  H12  N4   C28  C10   180.00   0.0  0
 N4A  CONST_76  H20  N6   C29  C15   180.00   0.0  0
 N4A  CONST_78  H22  N5   C29  C15   180.00   0.0  0
 N4A  Var_01    C12  C7   O1   C2    -59.56  30.0  2
 N4A  Var_02    N1   C2   O1   C7     -5.84  30.0  2
 N4A  Var_03    C13  C6   O2   C3   -102.88  30.0  2
 N4A  Var_04    C19  C18  S1   O4     24.65  30.0  2
 N4A  Var_05    C1   N2   S1   C18    54.08  30.0  3
 N4A  Var_06    N3   C28  C10  C11   -31.59  30.0  2
 N4A  Var_07    N6   C29  C15  C16    24.02  30.0  2

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
 N4A  plan-1  N2   0.020
 N4A  plan-1  C1   0.020
 N4A  plan-1  C2   0.020
 N4A  plan-1  O1   0.020
 N4A  plan-1  C5   0.020
 N4A  plan-1  C4   0.020
 N4A  plan-1  C3   0.020
 N4A  plan-1  N1   0.020
 N4A  plan-1  O2   0.020
 N4A  plan-1  H16  0.020
 N4A  plan-1  H17  0.020
 N4A  plan-2  O1   0.020
 N4A  plan-2  C7   0.020
 N4A  plan-2  C12  0.020
 N4A  plan-2  C11  0.020
 N4A  plan-2  C10  0.020
 N4A  plan-2  C28  0.020
 N4A  plan-2  C9   0.020
 N4A  plan-2  C8   0.020
 N4A  plan-2  H9   0.020
 N4A  plan-2  H10  0.020
 N4A  plan-2  H14  0.020
 N4A  plan-2  H15  0.020
 N4A  plan-3  O2   0.020
 N4A  plan-3  C6   0.020
 N4A  plan-3  C17  0.020
 N4A  plan-3  C16  0.020
 N4A  plan-3  C15  0.020
 N4A  plan-3  C29  0.020
 N4A  plan-3  C14  0.020
 N4A  plan-3  C13  0.020
 N4A  plan-3  H18  0.020
 N4A  plan-3  H19  0.020
 N4A  plan-3  H23  0.020
 N4A  plan-3  H24  0.020
 N4A  plan-4  S1   0.020
 N4A  plan-4  C18  0.020
 N4A  plan-4  C23  0.020
 N4A  plan-4  C22  0.020
 N4A  plan-4  C21  0.020
 N4A  plan-4  C27  0.020
 N4A  plan-4  C26  0.020
 N4A  plan-4  C25  0.020
 N4A  plan-4  C24  0.020
 N4A  plan-4  C20  0.020
 N4A  plan-4  C19  0.020
 N4A  plan-4  H1   0.020
 N4A  plan-4  H2   0.020
 N4A  plan-4  H3   0.020
 N4A  plan-4  H4   0.020
 N4A  plan-4  H5   0.020
 N4A  plan-4  H6   0.020
 N4A  plan-4  H7   0.020
 N4A  plan-5  S1   0.020
 N4A  plan-5  N2   0.020
 N4A  plan-5  C1   0.020
 N4A  plan-5  H8   0.020
 N4A  plan-6  C10  0.020
 N4A  plan-6  C28  0.020
 N4A  plan-6  N4   0.020
 N4A  plan-6  N3   0.020
 N4A  plan-6  H11  0.020
 N4A  plan-6  H12  0.020
 N4A  plan-6  H13  0.020
 N4A  plan-7  C15  0.020
 N4A  plan-7  C29  0.020
 N4A  plan-7  N6   0.020
 N4A  plan-7  N5   0.020
 N4A  plan-7  H20  0.020
 N4A  plan-7  H21  0.020
 N4A  plan-7  H22  0.020

