# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:48:51 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: ~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CN4CCCC4)cc3)C(=O)c5ccc(O)cc5O
#
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
 7FE  7FE  ~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide  ligand  67  38  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7FE
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
 7FE  CL   CL  CL    0  -0.101   6.0337  -3.3210   2.1087
 7FE  C1   C   CR6   0   0.382  -6.9690  -2.1408   0.2502
 7FE  O1   O   OH1   0  -0.618  -8.3019  -2.1685   0.3730
 7FE  C2   C   CR16  0  -0.434  -6.3437  -3.2894  -0.2142
 7FE  N2   N   N     0  -0.390   4.1254  -2.0219   0.9388
 7FE  C3   C   CR6   0   0.372  -4.9608  -3.3282  -0.3538
 7FE  N3   N   N     0  -0.371   6.2926  -1.1231   0.7600
 7FE  O3   O   O     0  -0.501  -2.1481  -3.3319  -0.1420
 7FE  C4   C   CR6   0  -0.235  -4.1877  -2.1755  -0.0923
 7FE  N4   N   NT    0  -0.418   0.7132   5.2959   0.2534
 7FE  C5   C   CR16  0  -0.252  -4.8454  -1.0520   0.4174
 7FE  C6   C   CR16  0  -0.402  -6.2099  -1.0169   0.5945
 7FE  C7   C   C     0   0.566  -2.7256  -2.2499  -0.2656
 7FE  C8   C   CH2   0  -0.405  -2.5331  -0.0054  -1.3413
 7FE  C9   C   CR6   0   0.107  -2.0932   1.3272  -0.7970
 7FE  C10  C   CR6   0   0.346  -0.6014  -1.1650  -0.4031
 7FE  C11  C   CR16  0  -0.267  -2.0167   1.5713   0.5683
 7FE  C12  C   CR16  0  -0.293  -1.5820   2.8019   1.0419
 7FE  C13  C   CR6   0   0.098  -1.2104   3.8148   0.1668
 7FE  C14  C   CR16  0  -0.268  -1.3005   3.5720  -1.2012
 7FE  C15  C   CR16  0  -0.302  -1.7352   2.3455  -1.6755
 7FE  C16  C   CH2   0  -0.344  -0.6612   5.1243   0.6649
 7FE  C17  C   CR16  0  -0.274   0.2423  -0.8683  -1.4645
 7FE  C18  C   CR16  0  -0.278   1.6131  -0.8111  -1.2707
 7FE  C19  C   CR6   0   0.028   2.1674  -1.0752  -0.0230
 7FE  C20  C   CR16  0  -0.283   1.3156  -1.4142   1.0292
 7FE  C21  C   CR16  0  -0.259  -0.0533  -1.4379   0.8475
 7FE  C22  C   CR6   0   0.251   3.6228  -1.0254   0.2056
 7FE  C23  C   CR6   0   0.284   5.4134  -2.0089   1.1643
 7FE  C24  C   CR16  0  -0.042   5.7895  -0.1169   0.0560
 7FE  C25  C   CR6   0   0.007   4.4440   0.0068  -0.2661
 7FE  C26  C   CH3   0  -0.758   3.9640   1.2057  -1.0225
 7FE  C27  C   CH2   0  -0.274   1.6371   4.3454   0.8449
 7FE  C28  C   CH2   0  -0.464   3.0107   4.9058   0.4767
 7FE  C29  C   CH2   0  -0.464   2.7685   6.4220   0.3067
 7FE  C30  C   CH2   0  -0.277   1.2711   6.5971   0.5722
 7FE  H1   H   HOH1  0   0.481  -8.6318  -1.3274   0.7104
 7FE  H2   H   HCR6  0   0.277  -6.9277  -4.1716  -0.4459
 7FE  H3   H   HOH1  0   0.477  -3.4503  -4.4159  -0.6155
 7FE  H5   H   HCR6  0   0.284  -4.2763  -0.1794   0.7103
 7FE  H6   H   HCR6  0   0.279  -6.6826  -0.1308   0.9992
 7FE  H7   H   HCH2  0   0.285  -2.2002  -0.1067  -2.3777
 7FE  H8   H   HCH2  0   0.304  -3.6175  -0.0728  -1.3848
 7FE  H9   H   HCR6  0   0.242  -2.2650   0.7921   1.2796
 7FE  H10  H   HCR6  0   0.247  -1.5118   2.9655   2.1111
 7FE  H11  H   HCR6  0   0.244  -1.0079   4.3439  -1.9030
 7FE  H12  H   HCR6  0   0.249  -1.7782   2.1702  -2.7445
 7FE  H13  H   HCH2  0   0.208  -0.7722   5.1808   1.7618
 7FE  H14  H   HCH2  0   0.246  -1.2458   5.9513   0.2504
 7FE  H15  H   HCR6  0   0.271  -0.1531  -0.6721  -2.4519
 7FE  H16  H   HCR6  0   0.265   2.2472  -0.5873  -2.1177
 7FE  H17  H   HCR6  0   0.262   1.7253  -1.6285   2.0075
 7FE  H18  H   HCR6  0   0.269  -0.6992  -1.6460   1.6903
 7FE  H19  H   HCR6  0   0.286   6.4942   0.6435  -0.2634
 7FE  H20  H   HCH3  0   0.266   3.8716   1.0034  -2.0902
 7FE  H21  H   HCH3  0   0.255   2.9909   1.5440  -0.6682
 7FE  H22  H   HCH3  0   0.267   4.6688   2.0287  -0.9115
 7FE  H23  H   HCH2  0   0.190   1.5215   4.3023   1.9421
 7FE  H24  H   HCH2  0   0.234   1.4629   3.3361   0.4655
 7FE  H25  H   HCH2  0   0.233   3.7519   4.6827   1.2435
 7FE  H26  H   HCH2  0   0.234   3.3677   4.4645  -0.4546
 7FE  H27  H   HCH2  0   0.233   3.3653   7.0206   0.9940
 7FE  H28  H   HCH2  0   0.235   3.0233   6.7432  -0.7034
 7FE  H29  H   HCH2  0   0.233   0.8117   7.3793  -0.0362
 7FE  H30  H   HCH2  0   0.191   1.1019   6.8645   1.6294
 7FE  N1   N   NT    0  -0.584  -2.0128  -1.1201  -0.5538
 7FE  O2   O   OH1   0  -0.628  -4.4174  -4.4802  -0.7525

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
 7FE  C26  C25  single    1.497  0.020  1.497
 7FE  C24  C25  aromatic  1.389  0.020  1.389
 7FE  C24  N3   aromatic  1.327  0.020  1.327
 7FE  C25  C22  aromatic  1.401  0.020  1.401
 7FE  C18  C17  aromatic  1.386  0.020  1.386
 7FE  C18  C19  aromatic  1.391  0.020  1.391
 7FE  N3   C23  aromatic  1.312  0.020  1.312
 7FE  C17  C10  aromatic  1.388  0.020  1.388
 7FE  C22  C19  single    1.474  0.020  1.474
 7FE  C22  N2   aromatic  1.335  0.020  1.335
 7FE  C19  C20  aromatic  1.396  0.020  1.396
 7FE  C6   C5   aromatic  1.376  0.020  1.376
 7FE  C6   C1   aromatic  1.399  0.020  1.399
 7FE  C23  N2   aromatic  1.308  0.020  1.308
 7FE  C23  CL   single    1.732  0.020  1.732
 7FE  C5   C4   aromatic  1.398  0.020  1.398
 7FE  C10  N1   single    1.420  0.020  1.420
 7FE  C10  C21  aromatic  1.392  0.020  1.392
 7FE  O1   C1   single    1.339  0.020  1.339
 7FE  C8   N1   single    1.461  0.020  1.461
 7FE  C8   C9   single    1.505  0.020  1.505
 7FE  N1   C7   single    1.367  0.020  1.367
 7FE  C20  C21  aromatic  1.381  0.020  1.381
 7FE  C1   C2   aromatic  1.388  0.020  1.388
 7FE  C4   C7   single    1.474  0.020  1.474
 7FE  C4   C3   aromatic  1.412  0.020  1.412
 7FE  C7   O3   double    1.233  0.020  1.233
 7FE  C11  C9   aromatic  1.389  0.020  1.389
 7FE  C11  C12  aromatic  1.388  0.020  1.388
 7FE  C9   C15  aromatic  1.392  0.020  1.392
 7FE  C2   C3   aromatic  1.390  0.020  1.390
 7FE  C3   O2   single    1.335  0.020  1.335
 7FE  C12  C13  aromatic  1.389  0.020  1.389
 7FE  C15  C14  aromatic  1.385  0.020  1.385
 7FE  C27  C28  single    1.529  0.020  1.529
 7FE  C27  N4   single    1.451  0.020  1.451
 7FE  C28  C29  single    1.545  0.020  1.545
 7FE  C13  C14  aromatic  1.392  0.020  1.392
 7FE  C13  C16  single    1.505  0.020  1.505
 7FE  N4   C16  single    1.445  0.020  1.445
 7FE  N4   C30  single    1.451  0.020  1.451
 7FE  C29  C30  single    1.531  0.020  1.531
 7FE  O1   H1   single    0.850  0.020  0.980
 7FE  C2   H2   single    0.930  0.020  1.080
 7FE  O2   H3   single    0.850  0.020  0.980
 7FE  C5   H5   single    0.930  0.020  1.080
 7FE  C6   H6   single    0.930  0.020  1.080
 7FE  C8   H7   single    0.970  0.020  1.090
 7FE  C8   H8   single    0.970  0.020  1.090
 7FE  C11  H9   single    0.930  0.020  1.080
 7FE  C12  H10  single    0.930  0.020  1.080
 7FE  C14  H11  single    0.930  0.020  1.080
 7FE  C15  H12  single    0.930  0.020  1.080
 7FE  C16  H13  single    0.970  0.020  1.090
 7FE  C16  H14  single    0.970  0.020  1.090
 7FE  C17  H15  single    0.930  0.020  1.080
 7FE  C18  H16  single    0.930  0.020  1.080
 7FE  C20  H17  single    0.930  0.020  1.080
 7FE  C21  H18  single    0.930  0.020  1.080
 7FE  C24  H19  single    0.930  0.020  1.080
 7FE  C26  H20  single    0.970  0.020  1.090
 7FE  C26  H21  single    0.970  0.020  1.090
 7FE  C26  H22  single    0.970  0.020  1.090
 7FE  C27  H23  single    0.970  0.020  1.090
 7FE  C27  H24  single    0.970  0.020  1.090
 7FE  C28  H25  single    0.970  0.020  1.090
 7FE  C28  H26  single    0.970  0.020  1.090
 7FE  C29  H27  single    0.970  0.020  1.090
 7FE  C29  H28  single    0.970  0.020  1.090
 7FE  C30  H29  single    0.970  0.020  1.090
 7FE  C30  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
 7FE  C6   C1   C2   120.18  3.000
 7FE  C2   C1   O1   117.52  3.000
 7FE  C6   C1   O1   122.28  3.000
 7FE  H1   O1   C1   110.77  3.000
 7FE  H2   C2   C3   119.48  3.000
 7FE  H2   C2   C1   120.18  3.000
 7FE  C3   C2   C1   120.32  3.000
 7FE  C23  N2   C22  117.26  3.000
 7FE  C4   C3   O2   122.48  3.000
 7FE  O2   C3   C2   117.32  3.000
 7FE  C4   C3   C2   120.20  3.000
 7FE  C24  N3   C23  114.92  3.000
 7FE  C7   C4   C5   123.36  3.000
 7FE  C7   C4   C3   118.68  3.000
 7FE  C5   C4   C3   117.77  3.000
 7FE  C30  N4   C27  104.65  3.000
 7FE  C30  N4   C16  114.18  3.000
 7FE  C27  N4   C16  114.31  3.000
 7FE  H5   C5   C6   117.77  3.000
 7FE  H5   C5   C4   119.95  3.000
 7FE  C6   C5   C4   122.26  3.000
 7FE  H6   C6   C5   120.11  3.000
 7FE  H6   C6   C1   120.83  3.000
 7FE  C5   C6   C1   119.05  3.000
 7FE  C4   C7   O3   119.81  3.000
 7FE  O3   C7   N1   120.16  3.000
 7FE  C4   C7   N1   120.03  3.000
 7FE  H8   C8   H7   105.07  3.000
 7FE  H8   C8   C9   111.15  3.000
 7FE  H7   C8   C9   109.63  3.000
 7FE  H8   C8   N1   109.24  3.000
 7FE  H7   C8   N1   109.38  3.000
 7FE  C9   C8   N1   112.12  3.000
 7FE  C15  C9   C11  118.53  3.000
 7FE  C15  C9   C8   119.65  3.000
 7FE  C11  C9   C8   121.81  3.000
 7FE  C21  C10  C17  119.31  3.000
 7FE  C21  C10  N1   119.52  3.000
 7FE  C17  C10  N1   121.07  3.000
 7FE  H9   C11  C12  119.02  3.000
 7FE  H9   C11  C9   120.40  3.000
 7FE  C12  C11  C9   120.55  3.000
 7FE  H10  C12  C13  119.61  3.000
 7FE  H10  C12  C11  119.37  3.000
 7FE  C13  C12  C11  121.00  3.000
 7FE  C16  C13  C14  120.04  3.000
 7FE  C16  C13  C12  121.57  3.000
 7FE  C14  C13  C12  118.33  3.000
 7FE  H11  C14  C15  119.59  3.000
 7FE  H11  C14  C13  119.65  3.000
 7FE  C15  C14  C13  120.75  3.000
 7FE  H12  C15  C14  119.56  3.000
 7FE  H12  C15  C9   119.60  3.000
 7FE  C14  C15  C9   120.83  3.000
 7FE  H14  C16  H13  106.50  3.000
 7FE  H14  C16  C13  109.71  3.000
 7FE  H13  C16  C13  109.68  3.000
 7FE  H14  C16  N4   108.09  3.000
 7FE  H13  C16  N4   111.87  3.000
 7FE  C13  C16  N4   110.86  3.000
 7FE  H15  C17  C18  118.81  3.000
 7FE  H15  C17  C10  120.98  3.000
 7FE  C18  C17  C10  120.21  3.000
 7FE  H16  C18  C19  120.55  3.000
 7FE  H16  C18  C17  118.62  3.000
 7FE  C19  C18  C17  120.79  3.000
 7FE  C22  C19  C20  119.60  3.000
 7FE  C20  C19  C18  118.64  3.000
 7FE  C22  C19  C18  121.75  3.000
 7FE  H17  C20  C21  119.40  3.000
 7FE  H17  C20  C19  119.91  3.000
 7FE  C21  C20  C19  120.66  3.000
 7FE  H18  C21  C20  119.51  3.000
 7FE  H18  C21  C10  120.15  3.000
 7FE  C20  C21  C10  120.33  3.000
 7FE  C25  C22  C19  123.47  3.000
 7FE  C19  C22  N2   115.57  3.000
 7FE  C25  C22  N2   120.93  3.000
 7FE  N3   C23  N2   127.86  3.000
 7FE  N2   C23  CL   116.06  3.000
 7FE  N3   C23  CL   116.08  3.000
 7FE  H19  C24  C25  119.91  3.000
 7FE  H19  C24  N3   116.19  3.000
 7FE  C25  C24  N3   123.90  3.000
 7FE  C26  C25  C24  119.94  3.000
 7FE  C24  C25  C22  115.10  3.000
 7FE  C26  C25  C22  124.92  3.000
 7FE  H22  C26  H21  108.07  3.000
 7FE  H22  C26  H20  107.15  3.000
 7FE  H21  C26  H20  107.47  3.000
 7FE  H22  C26  C25  110.26  3.000
 7FE  H21  C26  C25  111.77  3.000
 7FE  H20  C26  C25  111.92  3.000
 7FE  H24  C27  H23  107.00  3.000
 7FE  H24  C27  C28  113.48  3.000
 7FE  H23  C27  C28  110.36  3.000
 7FE  H24  C27  N4   111.22  3.000
 7FE  H23  C27  N4   111.34  3.000
 7FE  C28  C27  N4   103.52  3.000
 7FE  H26  C28  H25  107.19  3.000
 7FE  H26  C28  C29  110.76  3.000
 7FE  H25  C28  C29  112.65  3.000
 7FE  H26  C28  C27  110.58  3.000
 7FE  H25  C28  C27  111.51  3.000
 7FE  C29  C28  C27  104.21  3.000
 7FE  H28  C29  H27  107.14  3.000
 7FE  H28  C29  C30  110.83  3.000
 7FE  H27  C29  C30  111.32  3.000
 7FE  H28  C29  C28  110.76  3.000
 7FE  H27  C29  C28  112.58  3.000
 7FE  C30  C29  C28  104.27  3.000
 7FE  H30  C30  H29  107.20  3.000
 7FE  H30  C30  C29  110.11  3.000
 7FE  H29  C30  C29  113.38  3.000
 7FE  H30  C30  N4   111.64  3.000
 7FE  H29  C30  N4   110.98  3.000
 7FE  C29  C30  N4   103.62  3.000
 7FE  C10  N1   C8   115.81  3.000
 7FE  C8   N1   C7   123.97  3.000
 7FE  C10  N1   C7   118.03  3.000
 7FE  H3   O2   C3   107.67  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
 7FE  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 7FE  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 7FE  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 7FE  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 7FE  CONST_05  C24  C25  C22  N2     0.00   0.0  0
 7FE  CONST_08  C24  N3   C23  N2     0.00   0.0  0
 7FE  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 7FE  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 7FE  CONST_11  C22  C25  C24  N3     0.00   0.0  0
 7FE  CONST_12  C22  N2   C23  N3     0.00   0.0  0
 7FE  CONST_13  C13  C12  C11  C9     0.00   0.0  0
 7FE  CONST_14  C13  C14  C15  C9     0.00   0.0  0
 7FE  CONST_15  C19  C18  C17  C10    0.00   0.0  0
 7FE  CONST_16  C19  C20  C21  C10    0.00   0.0  0
 7FE  CONST_17  C14  C15  C9   C11    0.00   0.0  0
 7FE  CONST_18  C14  C13  C12  C11    0.00   0.0  0
 7FE  CONST_19  C15  C9   C11  C12    0.00   0.0  0
 7FE  CONST_20  C15  C14  C13  C12    0.00   0.0  0
 7FE  CONST_21  C22  C19  C18  C17  180.00   0.0  0
 7FE  CONST_22  C20  C19  C18  C17    0.00   0.0  0
 7FE  CONST_23  C20  C21  C10  C17    0.00   0.0  0
 7FE  CONST_24  C21  C10  C17  C18    0.00   0.0  0
 7FE  CONST_26  C21  C20  C19  C18    0.00   0.0  0
 7FE  CONST_27  C24  C25  C22  C19  180.00   0.0  0
 7FE  CONST_28  C23  N2   C22  C19  180.00   0.0  0
 7FE  CONST_30  C22  C19  C20  C21  180.00   0.0  0
 7FE  CONST_31  C25  C24  N3   C23    0.00   0.0  0
 7FE  CONST_32  C25  C22  N2   C23    0.00   0.0  0
 7FE  CONST_33  C24  N3   C23  CL   180.00   0.0  0
 7FE  CONST_34  C22  N2   C23  CL   180.00   0.0  0
 7FE  CONST_35  O2   C3   C2   C1   180.00   0.0  0
 7FE  CONST_36  C18  C17  C10  N1   180.00   0.0  0
 7FE  CONST_37  C20  C21  C10  N1   180.00   0.0  0
 7FE  CONST_38  C5   C6   C1   O1   180.00   0.0  0
 7FE  CONST_39  C3   C2   C1   O1   180.00   0.0  0
 7FE  CONST_40  C7   C4   C3   C2   180.00   0.0  0
 7FE  CONST_41  C26  C25  C22  N2   180.00   0.0  0
 7FE  CONST_42  C5   C4   C3   O2   180.00   0.0  0
 7FE  CONST_43  C26  C25  C24  N3   180.00   0.0  0
 7FE  CONST_44  C7   C4   C5   C6   180.00   0.0  0
 7FE  CONST_45  C12  C11  C9   C8   180.00   0.0  0
 7FE  CONST_46  C14  C15  C9   C8   180.00   0.0  0
 7FE  CONST_47  C16  C13  C12  C11  180.00   0.0  0
 7FE  CONST_48  C16  C13  C14  C15  180.00   0.0  0
 7FE  CONST_49  C26  C25  C22  C19    0.00   0.0  0
 7FE  CONST_50  H5   C5   C6   C1   180.00   0.0  0
 7FE  CONST_51  H6   C6   C1   C2   180.00   0.0  0
 7FE  CONST_52  H2   C2   C3   C4   180.00   0.0  0
 7FE  CONST_53  H10  C12  C11  C9   180.00   0.0  0
 7FE  CONST_54  H11  C14  C15  C9   180.00   0.0  0
 7FE  CONST_55  H16  C18  C17  C10  180.00   0.0  0
 7FE  CONST_56  H17  C20  C21  C10  180.00   0.0  0
 7FE  CONST_57  H12  C15  C9   C11  180.00   0.0  0
 7FE  CONST_58  H9   C11  C12  C13  180.00   0.0  0
 7FE  CONST_59  H18  C21  C10  C17  180.00   0.0  0
 7FE  CONST_60  H15  C17  C18  C19  180.00   0.0  0
 7FE  CONST_61  H19  C24  C25  C22  180.00   0.0  0
 7FE  CONST_62  C10  N1   C7   C4   180.00   0.0  0
 7FE  CONST_67  C10  N1   C7   O3     0.00   0.0  0
 7FE  Var_01    C29  C28  C27  N4    26.34  30.0  1
 7FE  Var_02    C28  C29  C30  N4   -25.00  30.0  1
 7FE  Var_03    C30  C29  C28  C27   -0.81  30.0  1
 7FE  Var_04    C29  C30  N4   C27   43.12  30.0  1
 7FE  Var_05    C30  N4   C27  C28  -43.67  30.0  1
 7FE  Var_06    C12  C13  C16  N4   114.80  30.0  2
 7FE  Var_07    C27  N4   C16  C13  -65.79  30.0  1
 7FE  Var_08    C11  C9   C8   N1   -38.75  30.0  2
 7FE  Var_09    C5   C4   C7   N1   -31.39  30.0  2
 7FE  Var_10    C10  N1   C8   C9   -56.13  30.0  3
 7FE  Var_11    H20  C26  C25  C22  -84.68  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
 7FE  plan-1  C1   0.020
 7FE  plan-1  O1   0.020
 7FE  plan-1  C2   0.020
 7FE  plan-1  C3   0.020
 7FE  plan-1  C4   0.020
 7FE  plan-1  C5   0.020
 7FE  plan-1  C6   0.020
 7FE  plan-1  C7   0.020
 7FE  plan-1  H2   0.020
 7FE  plan-1  H5   0.020
 7FE  plan-1  H6   0.020
 7FE  plan-1  O2   0.020
 7FE  plan-2  C8   0.020
 7FE  plan-2  C9   0.020
 7FE  plan-2  C11  0.020
 7FE  plan-2  C12  0.020
 7FE  plan-2  C13  0.020
 7FE  plan-2  C14  0.020
 7FE  plan-2  C15  0.020
 7FE  plan-2  C16  0.020
 7FE  plan-2  H9   0.020
 7FE  plan-2  H10  0.020
 7FE  plan-2  H11  0.020
 7FE  plan-2  H12  0.020
 7FE  plan-3  C10  0.020
 7FE  plan-3  C17  0.020
 7FE  plan-3  C18  0.020
 7FE  plan-3  C19  0.020
 7FE  plan-3  C20  0.020
 7FE  plan-3  C21  0.020
 7FE  plan-3  C22  0.020
 7FE  plan-3  H15  0.020
 7FE  plan-3  H16  0.020
 7FE  plan-3  H17  0.020
 7FE  plan-3  H18  0.020
 7FE  plan-3  N1   0.020
 7FE  plan-4  CL   0.020
 7FE  plan-4  N2   0.020
 7FE  plan-4  N3   0.020
 7FE  plan-4  C19  0.020
 7FE  plan-4  C22  0.020
 7FE  plan-4  C23  0.020
 7FE  plan-4  C24  0.020
 7FE  plan-4  C25  0.020
 7FE  plan-4  C26  0.020
 7FE  plan-4  H19  0.020
 7FE  plan-5  O3   0.020
 7FE  plan-5  C4   0.020
 7FE  plan-5  C7   0.020
 7FE  plan-5  C8   0.020
 7FE  plan-5  C10  0.020
 7FE  plan-5  N1   0.020

