# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 02:19:20 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 4-[2,3-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(Cl)c3Cl)C(=O)c4cccc(Cl)c4Cl
#
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
 7Y0  7Y0  4-[2,3-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide  ligand  62  40  .  2022-07-23  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_7Y0
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
 7Y0  C1   C   CR16  0  -0.243   7.0464   1.3928  -2.4146
 7Y0  C2   C   CR16  0  -0.243  -6.8699  -1.4565  -2.3535
 7Y0  C3   C   CR16  0  -0.286   7.2248   0.6965  -1.2299
 7Y0  C4   C   CR16  0  -0.286  -7.0720  -0.7639  -1.1704
 7Y0  C5   C   CR16  0  -0.223   6.3997   0.7950  -3.4841
 7Y0  C6   C   CR16  0  -0.223  -6.2408  -0.8406  -3.4233
 7Y0  C7   C   CR15  0  -0.425   4.4793  -1.0873   0.8269
 7Y0  C8   C   CR15  0  -0.424  -4.3892   1.0822   0.8925
 7Y0  C9   C   CR15  0  -0.002   5.8183  -2.1541   2.2799
 7Y0  C10  C   CR15  0  -0.001  -5.7588   2.1063   2.3481
 7Y0  C11  C   CR6   0   0.022   6.7445  -0.6003  -1.0997
 7Y0  C12  C   CR6   0   0.021  -6.6333   0.5477  -1.0424
 7Y0  C13  C   CR5   0  -0.082   5.8099  -1.5130   1.0492
 7Y0  C14  C   CR5   0  -0.083  -5.7300   1.4767   1.1118
 7Y0  C15  C   CR6   0   0.015   5.9324  -0.5048  -3.3660
 7Y0  C16  C   CR6   0   0.014  -5.8149   0.4734  -3.3071
 7Y0  C17  C   CR6   0  -0.043   6.1047  -1.2039  -2.1751
 7Y0  C18  C   CR6   0  -0.043  -6.0105   1.1688  -2.1178
 7Y0  C19  C   CR5   0   0.259   3.7393  -1.4749   1.9153
 7Y0  C20  C   CR5   0   0.257  -3.6640   1.4750   1.9889
 7Y0  C21  C   C     0   0.312   6.9666  -1.3252   0.1988
 7Y0  C23  C   C     0   0.511   2.3132  -1.2305   2.2031
 7Y0  C24  C   C     0   0.510  -2.2355   1.2521   2.2832
 7Y0  C27  C   CH2   0  -0.296   0.1465  -0.7233   1.1707
 7Y0  C28  C   CH2   0  -0.296  -0.0591   0.7918   1.2409
 7Y0  N29  N   NR5   0  -0.464   4.5835  -2.1224   2.7943
 7Y0  N30  N   NR5   0  -0.464  -4.5264   2.0957   2.8692
 7Y0  N31  N   NH1   0  -0.650   1.5440  -1.0783   1.1102
 7Y0  N32  N   NH1   0  -0.649  -1.4572   1.1452   1.1912
 7Y0  O33  O   O     0  -0.383   8.0898  -1.6736   0.5064
 7Y0  O34  O   O     0  -0.383  -8.0093   1.5960   0.5549
 7Y0  O35  O   O     0  -0.485   1.8769  -1.1657   3.3449
 7Y0  O36  O   O     0  -0.484  -1.8080   1.1644   3.4266
 7Y0  CL1  CL  CL    0  -0.091   5.1449  -1.2463  -4.7054
 7Y0  CL2  CL  CL    0  -0.091  -5.0484   1.2369  -4.6464
 7Y0  CL3  CL  CL    0  -0.079   5.5523  -2.8297  -2.0366
 7Y0  CL4  CL  CL    0  -0.080  -5.5058   2.8100  -1.9789
 7Y0  H1   H   HCR6  0   0.280   7.4136   2.4050  -2.5118
 7Y0  H3   H   HCR6  0   0.279   7.7303   1.1658  -0.3963
 7Y0  H4   H   HCR6  0   0.279  -7.5637  -1.2471  -0.3364
 7Y0  H5   H   HCR6  0   0.294   6.2606   1.3327  -4.4118
 7Y0  H6   H   HCR6  0   0.294  -6.0822  -1.3757  -4.3494
 7Y0  H7   H   HCR5  0   0.275   4.1184  -0.5259  -0.0214
 7Y0  H8   H   HCR5  0   0.274  -4.0104   0.5374   0.0412
 7Y0  H9   H   HCR5  0   0.307   6.6288  -2.6347   2.8041
 7Y0  H10  H   HCR5  0   0.307  -6.5825   2.5641   2.8722
 7Y0  H17  H   HCH2  0   0.252  -0.3168  -1.2018   2.0337
 7Y0  H18  H   HCH2  0   0.259  -0.3362  -1.1193   0.2775
 7Y0  H19  H   HCH2  0   0.253   0.3855   1.1874   2.1536
 7Y0  H20  H   HCH2  0   0.259   0.4386   1.2706   0.3977
 7Y0  H21  H   HNH1  0   0.411   1.9484  -1.2219   0.2000
 7Y0  H22  H   HNH1  0   0.411  -1.8626   1.3067   0.2843
 7Y0  C25  C   CH3   0  -0.512   4.2317  -2.7227   4.0693
 7Y0  C22  C   C     0   0.312  -6.8778   1.2687   0.2544
 7Y0  C26  C   CH3   0  -0.513  -4.1929   2.6888   4.1524
 7Y0  H2   H   HCR6  0   0.280  -7.2044  -2.4801  -2.4489
 7Y0  H11  H   HCH3  0   0.263   3.3784  -3.3855   3.9583
 7Y0  H12  H   HCH3  0   0.261   5.0820  -3.3041   4.4132
 7Y0  H13  H   HCH3  0   0.265   3.9992  -1.9598   4.8067
 7Y0  H14  H   HCH3  0   0.263  -3.3472   3.3631   4.0542
 7Y0  H15  H   HCH3  0   0.261  -5.0531   3.2560   4.4955
 7Y0  H16  H   HCH3  0   0.265  -3.9562   1.9218   4.8843

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
 7Y0  O36  C24  double    1.224  0.020  1.224
 7Y0  C26  N30  single    1.452  0.020  1.452
 7Y0  C24  C20  single    1.475  0.020  1.475
 7Y0  C24  N32  single    1.345  0.020  1.345
 7Y0  N30  C20  aromatic  1.380  0.020  1.380
 7Y0  N30  C10  aromatic  1.338  0.020  1.338
 7Y0  C28  C27  single    1.531  0.020  1.531
 7Y0  C28  N32  single    1.443  0.020  1.443
 7Y0  C27  N31  single    1.443  0.020  1.443
 7Y0  C20  C8   aromatic  1.372  0.020  1.372
 7Y0  C10  C14  aromatic  1.388  0.020  1.388
 7Y0  C8   C14  aromatic  1.415  0.020  1.415
 7Y0  C14  C22  single    1.448  0.020  1.448
 7Y0  N31  C23  single    1.345  0.020  1.345
 7Y0  O34  C22  double    1.216  0.020  1.216
 7Y0  C22  C12  single    1.504  0.020  1.504
 7Y0  O35  C23  double    1.224  0.020  1.224
 7Y0  C23  C19  single    1.475  0.020  1.475
 7Y0  C1   C5   aromatic  1.385  0.020  1.385
 7Y0  C1   C3   aromatic  1.386  0.020  1.386
 7Y0  C4   C12  aromatic  1.389  0.020  1.389
 7Y0  C4   C2   aromatic  1.386  0.020  1.386
 7Y0  C5   C15  aromatic  1.386  0.020  1.386
 7Y0  C12  C18  aromatic  1.389  0.020  1.389
 7Y0  C3   C11  aromatic  1.389  0.020  1.389
 7Y0  C7   C19  aromatic  1.372  0.020  1.372
 7Y0  C7   C13  aromatic  1.415  0.020  1.415
 7Y0  C19  N29  aromatic  1.380  0.020  1.380
 7Y0  C2   C6   aromatic  1.385  0.020  1.385
 7Y0  C15  CL1  single    1.722  0.020  1.722
 7Y0  C15  C17  aromatic  1.392  0.020  1.392
 7Y0  C18  CL4  single    1.723  0.020  1.723
 7Y0  C18  C16  aromatic  1.391  0.020  1.391
 7Y0  C11  C17  aromatic  1.389  0.020  1.389
 7Y0  C11  C21  single    1.504  0.020  1.504
 7Y0  C13  C21  single    1.448  0.020  1.448
 7Y0  C13  C9   aromatic  1.388  0.020  1.388
 7Y0  N29  C25  single    1.452  0.020  1.452
 7Y0  N29  C9   aromatic  1.338  0.020  1.338
 7Y0  C17  CL3  single    1.723  0.020  1.723
 7Y0  C6   C16  aromatic  1.386  0.020  1.386
 7Y0  C21  O33  double    1.216  0.020  1.216
 7Y0  C16  CL2  single    1.722  0.020  1.722
 7Y0  C1   H1   single    0.930  0.020  1.080
 7Y0  C2   H2   single    0.930  0.020  1.080
 7Y0  C3   H3   single    0.930  0.020  1.080
 7Y0  C4   H4   single    0.930  0.020  1.080
 7Y0  C5   H5   single    0.930  0.020  1.080
 7Y0  C6   H6   single    0.930  0.020  1.080
 7Y0  C7   H7   single    0.930  0.020  1.080
 7Y0  C8   H8   single    0.930  0.020  1.080
 7Y0  C9   H9   single    0.930  0.020  1.080
 7Y0  C10  H10  single    0.930  0.020  1.080
 7Y0  C25  H11  single    0.970  0.020  1.090
 7Y0  C25  H12  single    0.970  0.020  1.090
 7Y0  C25  H13  single    0.970  0.020  1.090
 7Y0  C26  H14  single    0.970  0.020  1.090
 7Y0  C26  H15  single    0.970  0.020  1.090
 7Y0  C26  H16  single    0.970  0.020  1.090
 7Y0  C27  H17  single    0.970  0.020  1.090
 7Y0  C27  H18  single    0.970  0.020  1.090
 7Y0  C28  H19  single    0.970  0.020  1.090
 7Y0  C28  H20  single    0.970  0.020  1.090
 7Y0  N31  H21  single    0.860  0.020  1.020
 7Y0  N32  H22  single    0.860  0.020  1.020

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
 7Y0  H1   C1   C5   119.55  3.000
 7Y0  H1   C1   C3   120.23  3.000
 7Y0  C5   C1   C3   120.22  3.000
 7Y0  H2   C2   C6   119.55  3.000
 7Y0  H2   C2   C4   120.23  3.000
 7Y0  C6   C2   C4   120.22  3.000
 7Y0  H3   C3   C11  119.62  3.000
 7Y0  H3   C3   C1   120.07  3.000
 7Y0  C11  C3   C1   120.32  3.000
 7Y0  H4   C4   C12  119.62  3.000
 7Y0  H4   C4   C2   120.07  3.000
 7Y0  C12  C4   C2   120.30  3.000
 7Y0  H5   C5   C15  119.74  3.000
 7Y0  H5   C5   C1   120.52  3.000
 7Y0  C15  C5   C1   119.74  3.000
 7Y0  H6   C6   C16  119.72  3.000
 7Y0  H6   C6   C2   120.53  3.000
 7Y0  C16  C6   C2   119.74  3.000
 7Y0  H7   C7   C19  126.16  3.000
 7Y0  H7   C7   C13  126.48  3.000
 7Y0  C19  C7   C13  107.31  3.000
 7Y0  H8   C8   C20  126.11  3.000
 7Y0  H8   C8   C14  126.56  3.000
 7Y0  C20  C8   C14  107.29  3.000
 7Y0  H9   C9   N29  121.16  3.000
 7Y0  H9   C9   C13  129.91  3.000
 7Y0  N29  C9   C13  108.93  3.000
 7Y0  H10  C10  N30  121.17  3.000
 7Y0  H10  C10  C14  129.90  3.000
 7Y0  N30  C10  C14  108.92  3.000
 7Y0  C21  C11  C17  121.81  3.000
 7Y0  C21  C11  C3   118.69  3.000
 7Y0  C17  C11  C3   119.49  3.000
 7Y0  C22  C12  C18  121.74  3.000
 7Y0  C18  C12  C4   119.50  3.000
 7Y0  C22  C12  C4   118.74  3.000
 7Y0  C21  C13  C9   125.17  3.000
 7Y0  C9   C13  C7   106.50  3.000
 7Y0  C21  C13  C7   128.32  3.000
 7Y0  C22  C14  C10  125.19  3.000
 7Y0  C22  C14  C8   128.29  3.000
 7Y0  C10  C14  C8   106.51  3.000
 7Y0  CL1  C15  C17  120.40  3.000
 7Y0  C17  C15  C5   120.15  3.000
 7Y0  CL1  C15  C5   119.45  3.000
 7Y0  CL2  C16  C18  120.39  3.000
 7Y0  CL2  C16  C6   119.47  3.000
 7Y0  C18  C16  C6   120.14  3.000
 7Y0  CL3  C17  C15  120.22  3.000
 7Y0  CL3  C17  C11  119.70  3.000
 7Y0  C15  C17  C11  120.08  3.000
 7Y0  CL4  C18  C16  120.25  3.000
 7Y0  C16  C18  C12  120.08  3.000
 7Y0  CL4  C18  C12  119.66  3.000
 7Y0  N29  C19  C23  123.01  3.000
 7Y0  N29  C19  C7   107.93  3.000
 7Y0  C23  C19  C7   129.00  3.000
 7Y0  N30  C20  C24  123.08  3.000
 7Y0  N30  C20  C8   107.95  3.000
 7Y0  C24  C20  C8   128.89  3.000
 7Y0  O33  C21  C13  123.53  3.000
 7Y0  O33  C21  C11  119.55  3.000
 7Y0  C13  C21  C11  116.86  3.000
 7Y0  O35  C23  N31  123.23  3.000
 7Y0  O35  C23  C19  122.37  3.000
 7Y0  N31  C23  C19  114.40  3.000
 7Y0  O36  C24  N32  123.41  3.000
 7Y0  N32  C24  C20  114.22  3.000
 7Y0  O36  C24  C20  122.36  3.000
 7Y0  H18  C27  H17  107.52  3.000
 7Y0  H18  C27  N31  107.77  3.000
 7Y0  H17  C27  N31  109.68  3.000
 7Y0  H18  C27  C28  109.74  3.000
 7Y0  H17  C27  C28  109.95  3.000
 7Y0  N31  C27  C28  112.06  3.000
 7Y0  H20  C28  H19  107.59  3.000
 7Y0  H20  C28  N32  107.95  3.000
 7Y0  H19  C28  N32  109.59  3.000
 7Y0  H20  C28  C27  109.76  3.000
 7Y0  H19  C28  C27  110.06  3.000
 7Y0  N32  C28  C27  111.78  3.000
 7Y0  C25  N29  C19  127.22  3.000
 7Y0  C25  N29  C9   123.45  3.000
 7Y0  C19  N29  C9   109.31  3.000
 7Y0  C26  N30  C20  127.14  3.000
 7Y0  C20  N30  C10  109.31  3.000
 7Y0  C26  N30  C10  123.53  3.000
 7Y0  H21  N31  C27  117.53  3.000
 7Y0  H21  N31  C23  119.27  3.000
 7Y0  C27  N31  C23  123.20  3.000
 7Y0  H22  N32  C28  117.43  3.000
 7Y0  H22  N32  C24  119.06  3.000
 7Y0  C28  N32  C24  123.51  3.000
 7Y0  H13  C25  H12  109.19  3.000
 7Y0  H13  C25  H11  109.26  3.000
 7Y0  H12  C25  H11  108.71  3.000
 7Y0  H13  C25  N29  110.95  3.000
 7Y0  H12  C25  N29  108.03  3.000
 7Y0  H11  C25  N29  110.66  3.000
 7Y0  O34  C22  C14  123.57  3.000
 7Y0  O34  C22  C12  119.58  3.000
 7Y0  C14  C22  C12  116.79  3.000
 7Y0  H16  C26  H15  109.19  3.000
 7Y0  H16  C26  H14  109.25  3.000
 7Y0  H15  C26  H14  108.72  3.000
 7Y0  H16  C26  N30  110.92  3.000
 7Y0  H15  C26  N30  108.09  3.000
 7Y0  H14  C26  N30  110.63  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
 7Y0  CONST_01  C17  C15  C5   C1      0.00   0.0  0
 7Y0  CONST_02  C17  C11  C3   C1      0.00   0.0  0
 7Y0  CONST_03  C18  C12  C4   C2      0.00   0.0  0
 7Y0  CONST_04  C18  C16  C6   C2      0.00   0.0  0
 7Y0  CONST_05  C15  C5   C1   C3      0.00   0.0  0
 7Y0  CONST_06  C15  C17  C11  C3      0.00   0.0  0
 7Y0  CONST_07  C16  C18  C12  C4      0.00   0.0  0
 7Y0  CONST_08  C16  C6   C2   C4      0.00   0.0  0
 7Y0  CONST_09  C11  C3   C1   C5      0.00   0.0  0
 7Y0  CONST_10  C11  C17  C15  C5      0.00   0.0  0
 7Y0  CONST_11  C12  C4   C2   C6      0.00   0.0  0
 7Y0  CONST_12  C12  C18  C16  C6      0.00   0.0  0
 7Y0  CONST_13  C9   N29  C19  C7      0.00   0.0  0
 7Y0  CONST_14  N29  C9   C13  C7      0.00   0.0  0
 7Y0  CONST_15  C10  N30  C20  C8      0.00   0.0  0
 7Y0  CONST_16  N30  C10  C14  C8      0.00   0.0  0
 7Y0  CONST_17  C19  C7   C13  C9      0.00   0.0  0
 7Y0  CONST_18  C20  C8   C14  C10     0.00   0.0  0
 7Y0  CONST_19  N29  C19  C7   C13     0.00   0.0  0
 7Y0  CONST_20  C19  N29  C9   C13     0.00   0.0  0
 7Y0  CONST_21  C20  N30  C10  C14     0.00   0.0  0
 7Y0  CONST_22  N30  C20  C8   C14     0.00   0.0  0
 7Y0  CONST_23  CL1  C15  C5   C1    180.00   0.0  0
 7Y0  CONST_24  C21  C11  C3   C1    180.00   0.0  0
 7Y0  CONST_25  C22  C12  C4   C2    180.00   0.0  0
 7Y0  CONST_26  CL2  C16  C6   C2    180.00   0.0  0
 7Y0  CONST_27  CL3  C17  C11  C3    180.00   0.0  0
 7Y0  CONST_28  CL4  C18  C12  C4    180.00   0.0  0
 7Y0  CONST_29  CL3  C17  C15  C5    180.00   0.0  0
 7Y0  CONST_30  CL4  C18  C16  C6    180.00   0.0  0
 7Y0  CONST_31  C25  N29  C19  C7    180.00   0.0  0
 7Y0  CONST_32  C26  N30  C20  C8    180.00   0.0  0
 7Y0  CONST_33  C23  C19  N29  C9    180.00   0.0  0
 7Y0  CONST_34  C24  C20  N30  C10   180.00   0.0  0
 7Y0  CONST_35  CL1  C15  C17  C11   180.00   0.0  0
 7Y0  CONST_36  CL2  C16  C18  C12   180.00   0.0  0
 7Y0  CONST_37  C23  C19  C7   C13   180.00   0.0  0
 7Y0  CONST_38  C25  N29  C9   C13   180.00   0.0  0
 7Y0  CONST_39  C26  N30  C10  C14   180.00   0.0  0
 7Y0  CONST_40  C24  C20  C8   C14   180.00   0.0  0
 7Y0  CONST_41  C21  C11  C17  C15   180.00   0.0  0
 7Y0  CONST_42  C22  C12  C18  C16   180.00   0.0  0
 7Y0  CONST_43  C21  C13  C7   C19   180.00   0.0  0
 7Y0  CONST_44  C22  C14  C8   C20   180.00   0.0  0
 7Y0  CONST_45  N29  C9   C13  C21   180.00   0.0  0
 7Y0  CONST_46  N30  C10  C14  C22   180.00   0.0  0
 7Y0  CONST_47  H5   C5   C1   C3    180.00   0.0  0
 7Y0  CONST_48  H6   C6   C2   C4    180.00   0.0  0
 7Y0  CONST_49  H3   C3   C1   C5    180.00   0.0  0
 7Y0  CONST_50  H4   C4   C2   C6    180.00   0.0  0
 7Y0  CONST_51  H9   C9   C13  C7    180.00   0.0  0
 7Y0  CONST_52  H10  C10  C14  C8    180.00   0.0  0
 7Y0  CONST_53  H7   C7   C13  C9    180.00   0.0  0
 7Y0  CONST_54  H8   C8   C14  C10   180.00   0.0  0
 7Y0  CONST_55  H1   C1   C3   C11   180.00   0.0  0
 7Y0  CONST_56  H2   C2   C4   C12   180.00   0.0  0
 7Y0  CONST_57  C27  N31  C23  C19   180.00   0.0  0
 7Y0  CONST_58  C28  N32  C24  C20   180.00   0.0  0
 7Y0  CONST_59  H21  N31  C23  C19     0.00   0.0  0
 7Y0  CONST_60  H22  N32  C24  C20     0.00   0.0  0
 7Y0  CONST_61  O35  C23  N31  C27     0.00   0.0  0
 7Y0  CONST_62  O36  C24  N32  C28     0.00   0.0  0
 7Y0  Var_01    C13  C21  C11  C3    107.51  30.0  2
 7Y0  Var_02    C14  C22  C12  C4    106.63  30.0  3
 7Y0  Var_03    C11  C21  C13  C7     -0.75  30.0  2
 7Y0  Var_04    C12  C22  C14  C8     -0.27  30.0  2
 7Y0  Var_05    N31  C23  C19  C7     27.46  30.0  2
 7Y0  Var_06    O36  C24  C20  C8   -150.93  30.0  2
 7Y0  Var_07    H11  C25  N29  C9   -127.64  30.0  2
 7Y0  Var_08    H14  C26  N30  C10  -128.19  30.0  2
 7Y0  Var_09    C28  C27  N31  C23    86.00  30.0  1
 7Y0  Var_10    C27  C28  N32  C24    89.17  30.0  3
 7Y0  Var_11    N32  C28  C27  N31   175.29  30.0  1

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
 7Y0  plan-1  C7   0.020
 7Y0  plan-1  C9   0.020
 7Y0  plan-1  C13  0.020
 7Y0  plan-1  C19  0.020
 7Y0  plan-1  C21  0.020
 7Y0  plan-1  C23  0.020
 7Y0  plan-1  N29  0.020
 7Y0  plan-1  H7   0.020
 7Y0  plan-1  H9   0.020
 7Y0  plan-1  C25  0.020
 7Y0  plan-2  C12  0.020
 7Y0  plan-2  C14  0.020
 7Y0  plan-2  O34  0.020
 7Y0  plan-2  C22  0.020
 7Y0  plan-3  C8   0.020
 7Y0  plan-3  C10  0.020
 7Y0  plan-3  C14  0.020
 7Y0  plan-3  C20  0.020
 7Y0  plan-3  C24  0.020
 7Y0  plan-3  N30  0.020
 7Y0  plan-3  H8   0.020
 7Y0  plan-3  H10  0.020
 7Y0  plan-3  C22  0.020
 7Y0  plan-3  C26  0.020
 7Y0  plan-4  C1   0.020
 7Y0  plan-4  C3   0.020
 7Y0  plan-4  C5   0.020
 7Y0  plan-4  C11  0.020
 7Y0  plan-4  C15  0.020
 7Y0  plan-4  C17  0.020
 7Y0  plan-4  C21  0.020
 7Y0  plan-4  CL1  0.020
 7Y0  plan-4  CL3  0.020
 7Y0  plan-4  H1   0.020
 7Y0  plan-4  H3   0.020
 7Y0  plan-4  H5   0.020
 7Y0  plan-5  C2   0.020
 7Y0  plan-5  C4   0.020
 7Y0  plan-5  C6   0.020
 7Y0  plan-5  C12  0.020
 7Y0  plan-5  C16  0.020
 7Y0  plan-5  C18  0.020
 7Y0  plan-5  CL2  0.020
 7Y0  plan-5  CL4  0.020
 7Y0  plan-5  H4   0.020
 7Y0  plan-5  H6   0.020
 7Y0  plan-5  C22  0.020
 7Y0  plan-5  H2   0.020
 7Y0  plan-6  C19  0.020
 7Y0  plan-6  C23  0.020
 7Y0  plan-6  C27  0.020
 7Y0  plan-6  N31  0.020
 7Y0  plan-6  O35  0.020
 7Y0  plan-6  H21  0.020
 7Y0  plan-7  C20  0.020
 7Y0  plan-7  C24  0.020
 7Y0  plan-7  C28  0.020
 7Y0  plan-7  N32  0.020
 7Y0  plan-7  O36  0.020
 7Y0  plan-7  H22  0.020
 7Y0  plan-8  C11  0.020
 7Y0  plan-8  C13  0.020
 7Y0  plan-8  C21  0.020
 7Y0  plan-8  O33  0.020

