# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 17:46:58 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
#
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
 7Y9  7Y9  4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide  ligand  65  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7Y9
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
 7Y9  C10  C  CH3   0  -0.659    6.4372   1.9821  -2.2402
 7Y9  C13  C  CR16  0  -0.327    7.5777   1.7566   1.0677
 7Y9  C15  C  CR16  0  -0.329    2.7219  -0.1267  -1.9410
 7Y9  C17  C  CR6   0   0.365    2.1649  -0.4885  -0.7175
 7Y9  C20  C  CR6   0   0.335    8.8787  -0.2173   1.5317
 7Y9  C21  C  CH2   0  -0.270    0.3807  -1.5348   0.4620
 7Y9  C22  C  CR6   0   0.120   -0.8980  -2.2387   0.1213
 7Y9  C24  C  CR6   0   0.120   -3.2082  -2.1361  -0.5936
 7Y9  C26  C  CH2   0  -0.275   -4.4184  -1.3258  -0.9447
 7Y9  C28  C  CR16  0  -0.228   -2.1491  -4.2703  -0.2242
 7Y9  O01  O  O2    0  -0.471    1.0085  -1.1854  -0.7631
 7Y9  O02  O  OH1   0  -0.636    9.8150  -0.9064   2.2182
 7Y9  O03  O  O2    0  -0.464   -5.0400  -0.9422   0.2764
 7Y9  N04  N  N     0  -0.656  -10.4862   2.0312   1.4523
 7Y9  N05  N  NH2   0  -0.824  -10.0660   2.8589  -0.7131
 7Y9  C06  C  CT    0  -0.211    5.8521   1.8136  -0.8315
 7Y9  C07  C  CR6   0   0.156    4.5751   0.9772  -0.8293
 7Y9  C08  C  CR6   0   0.156    6.9025   1.1227   0.0331
 7Y9  C09  C  CH3   0  -0.659    5.4935   3.2117  -0.3086
 7Y9  C11  C  CR16  0  -0.322    3.9058   0.5933  -1.9888
 7Y9  C12  C  CR16  0  -0.274    4.0060   0.5984   0.3834
 7Y9  C14  C  CR16  0  -0.275    7.2437  -0.2060  -0.2310
 7Y9  C16  C  CR16  0  -0.369    2.8213  -0.1204   0.4553
 7Y9  C18  C  CR16  0  -0.367    8.5538   1.1026   1.8129
 7Y9  C19  C  CR16  0  -0.326    8.2122  -0.8728   0.4964
 7Y9  C23  C  CR16  0  -0.328   -2.0218  -1.5041  -0.2404
 7Y9  C25  C  CR16  0  -0.306   -0.9696  -3.6277   0.1251
 7Y9  C27  C  CR16  0  -0.305   -3.2642  -3.5263  -0.5817
 7Y9  C29  C  CR6   0   0.386   -6.1651  -0.2072   0.2212
 7Y9  C30  C  CR16  0  -0.371   -6.7807   0.2062  -0.9567
 7Y9  C31  C  CR16  0  -0.334   -6.7332   0.1472   1.4490
 7Y9  C32  C  CR6   0   0.023   -8.5166   1.3242   0.3166
 7Y9  C33  C  CR16  0  -0.277   -7.9436   0.9642  -0.8977
 7Y9  C34  C  CR16  0  -0.258   -7.8916   0.8938   1.4894
 7Y9  C35  C  C     0   0.332   -9.7676   2.1215   0.3988
 7Y9  H1   H  HCH3  0   0.232    5.7513   2.5183  -2.8989
 7Y9  H2   H  HCH3  0   0.244    7.3586   2.5637  -2.1860
 7Y9  H3   H  HCH3  0   0.235    6.6780   1.0254  -2.7059
 7Y9  H4   H  HCR6  0   0.253    7.3560   2.7848   1.3199
 7Y9  H5   H  HCR6  0   0.257    2.2232  -0.4096  -2.8600
 7Y9  H6   H  HCH2  0   0.240    0.1752  -0.6371   1.0551
 7Y9  H7   H  HCH2  0   0.243    1.0306  -2.1856   1.0563
 7Y9  H8   H  HCH2  0   0.245   -4.1342  -0.4381  -1.5196
 7Y9  H9   H  HCH2  0   0.247   -5.1097  -1.9148  -1.5557
 7Y9  H10  H  HCR6  0   0.261   -2.1988  -5.3511  -0.2189
 7Y9  H11  H  HOH1  0   0.472   10.2039  -0.3500   2.9021
 7Y9  H12  H  H     0   0.322  -11.2918   2.6493   1.4019
 7Y9  H13  H  HNH2  0   0.390  -10.8329   3.5087  -0.6421
 7Y9  H14  H  HNH2  0   0.393   -9.3052   3.1975  -1.2788
 7Y9  H15  H  HCH3  0   0.236    5.1025   3.1836   0.7090
 7Y9  H16  H  HCH3  0   0.232    6.3578   3.8776  -0.3218
 7Y9  H17  H  HCH3  0   0.244    4.7266   3.6526  -0.9464
 7Y9  H18  H  HCR6  0   0.250    4.2990   0.8499  -2.9631
 7Y9  H19  H  HCR6  0   0.249    4.4981   0.8629   1.3122
 7Y9  H20  H  HCR6  0   0.246    6.7350  -0.7421  -1.0243
 7Y9  H21  H  HCR6  0   0.278    2.4338  -0.3838   1.4301
 7Y9  H22  H  HCR6  0   0.265    9.0565   1.6322   2.6146
 7Y9  H23  H  HCR6  0   0.259    8.4543  -1.9037   0.2681
 7Y9  H24  H  HCR6  0   0.253   -1.9706  -0.4205  -0.2473
 7Y9  H25  H  HCR6  0   0.258   -0.0989  -4.2097   0.4025
 7Y9  H26  H  HCR6  0   0.258   -4.1832  -4.0300  -0.8566
 7Y9  H27  H  HCR6  0   0.285   -6.3819  -0.0522  -1.9276
 7Y9  H28  H  HCR6  0   0.264   -6.2546  -0.1674   2.3679
 7Y9  H29  H  HCR6  0   0.260   -8.4080   1.2500  -1.8327
 7Y9  H30  H  HCR6  0   0.256   -8.3220   1.1571   2.4462

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
 7Y9  C09  C06  single    1.535  0.020  1.535
 7Y9  C19  C14  aromatic  1.383  0.020  1.383
 7Y9  C19  C20  aromatic  1.395  0.020  1.395
 7Y9  C14  C08  aromatic  1.397  0.020  1.397
 7Y9  O02  C20  single    1.350  0.020  1.350
 7Y9  C20  C18  aromatic  1.388  0.020  1.388
 7Y9  C08  C06  single    1.526  0.020  1.526
 7Y9  C08  C13  aromatic  1.389  0.020  1.389
 7Y9  C06  C07  single    1.527  0.020  1.527
 7Y9  C06  C10  single    1.535  0.020  1.535
 7Y9  C18  C13  aromatic  1.391  0.020  1.391
 7Y9  C11  C07  aromatic  1.393  0.020  1.393
 7Y9  C11  C15  aromatic  1.386  0.020  1.386
 7Y9  C07  C12  aromatic  1.392  0.020  1.392
 7Y9  C15  C17  aromatic  1.392  0.020  1.392
 7Y9  C12  C16  aromatic  1.388  0.020  1.388
 7Y9  C17  C16  aromatic  1.394  0.020  1.394
 7Y9  C17  O01  single    1.351  0.020  1.351
 7Y9  C21  O01  single    1.420  0.020  1.420
 7Y9  C21  C22  single    1.499  0.020  1.499
 7Y9  C23  C22  aromatic  1.390  0.020  1.390
 7Y9  C23  C24  aromatic  1.390  0.020  1.390
 7Y9  C22  C25  aromatic  1.391  0.020  1.391
 7Y9  C30  C33  aromatic  1.389  0.020  1.389
 7Y9  C30  C29  aromatic  1.392  0.020  1.392
 7Y9  C33  C32  aromatic  1.390  0.020  1.390
 7Y9  N04  C35  double    1.279  0.020  1.279
 7Y9  O03  C26  single    1.423  0.020  1.423
 7Y9  O03  C29  single    1.345  0.020  1.345
 7Y9  C26  C24  single    1.498  0.020  1.498
 7Y9  C29  C31  aromatic  1.398  0.020  1.398
 7Y9  C24  C27  aromatic  1.391  0.020  1.391
 7Y9  C32  C35  single    1.486  0.020  1.486
 7Y9  C32  C34  aromatic  1.397  0.020  1.397
 7Y9  C35  N05  single    1.367  0.020  1.367
 7Y9  C31  C34  aromatic  1.379  0.020  1.379
 7Y9  C25  C28  aromatic  1.388  0.020  1.388
 7Y9  C27  C28  aromatic  1.387  0.020  1.387
 7Y9  C10  H1   single    0.970  0.020  1.090
 7Y9  C10  H2   single    0.970  0.020  1.090
 7Y9  C10  H3   single    0.970  0.020  1.090
 7Y9  C13  H4   single    0.930  0.020  1.080
 7Y9  C15  H5   single    0.930  0.020  1.080
 7Y9  C21  H6   single    0.970  0.020  1.090
 7Y9  C21  H7   single    0.970  0.020  1.090
 7Y9  C26  H8   single    0.970  0.020  1.090
 7Y9  C26  H9   single    0.970  0.020  1.090
 7Y9  C28  H10  single    0.930  0.020  1.080
 7Y9  O02  H11  single    0.850  0.020  0.980
 7Y9  N04  H12  single    0.890  0.020  1.040
 7Y9  N05  H13  single    0.890  0.020  1.040
 7Y9  N05  H14  single    0.890  0.020  1.040
 7Y9  C09  H15  single    0.970  0.020  1.090
 7Y9  C09  H16  single    0.970  0.020  1.090
 7Y9  C09  H17  single    0.970  0.020  1.090
 7Y9  C11  H18  single    0.930  0.020  1.080
 7Y9  C12  H19  single    0.930  0.020  1.080
 7Y9  C14  H20  single    0.930  0.020  1.080
 7Y9  C16  H21  single    0.930  0.020  1.080
 7Y9  C18  H22  single    0.930  0.020  1.080
 7Y9  C19  H23  single    0.930  0.020  1.080
 7Y9  C23  H24  single    0.930  0.020  1.080
 7Y9  C25  H25  single    0.930  0.020  1.080
 7Y9  C27  H26  single    0.930  0.020  1.080
 7Y9  C30  H27  single    0.930  0.020  1.080
 7Y9  C31  H28  single    0.930  0.020  1.080
 7Y9  C33  H29  single    0.930  0.020  1.080
 7Y9  C34  H30  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
 7Y9  H3   C10  H2   107.60  3.000
 7Y9  H3   C10  H1   108.17  3.000
 7Y9  H2   C10  H1   107.39  3.000
 7Y9  H3   C10  C06  112.32  3.000
 7Y9  H2   C10  C06  109.57  3.000
 7Y9  H1   C10  C06  111.60  3.000
 7Y9  H4   C13  C18  117.76  3.000
 7Y9  H4   C13  C08  120.53  3.000
 7Y9  C18  C13  C08  121.71  3.000
 7Y9  H5   C15  C11  119.97  3.000
 7Y9  H5   C15  C17  119.57  3.000
 7Y9  C11  C15  C17  120.46  3.000
 7Y9  C16  C17  O01  124.60  3.000
 7Y9  O01  C17  C15  116.55  3.000
 7Y9  C16  C17  C15  118.85  3.000
 7Y9  C19  C20  C18  119.04  3.000
 7Y9  C18  C20  O02  123.00  3.000
 7Y9  C19  C20  O02  117.96  3.000
 7Y9  H7   C21  H6   107.73  3.000
 7Y9  H7   C21  O01  110.61  3.000
 7Y9  H6   C21  O01  110.39  3.000
 7Y9  H7   C21  C22  110.52  3.000
 7Y9  H6   C21  C22  110.36  3.000
 7Y9  O01  C21  C22  107.25  3.000
 7Y9  C25  C22  C23  119.13  3.000
 7Y9  C25  C22  C21  120.82  3.000
 7Y9  C23  C22  C21  120.03  3.000
 7Y9  C27  C24  C23  119.12  3.000
 7Y9  C27  C24  C26  120.66  3.000
 7Y9  C23  C24  C26  120.21  3.000
 7Y9  H9   C26  H8   107.89  3.000
 7Y9  H9   C26  O03  110.38  3.000
 7Y9  H8   C26  O03  110.21  3.000
 7Y9  H9   C26  C24  110.48  3.000
 7Y9  H8   C26  C24  110.60  3.000
 7Y9  O03  C26  C24  107.31  3.000
 7Y9  H10  C28  C27  120.00  3.000
 7Y9  H10  C28  C25  120.03  3.000
 7Y9  C27  C28  C25  119.97  3.000
 7Y9  C21  O01  C17  118.44  3.000
 7Y9  H11  O02  C20  110.24  3.000
 7Y9  C29  O03  C26  118.52  3.000
 7Y9  H12  N04  C35  111.20  3.000
 7Y9  H14  N05  H13  113.45  3.000
 7Y9  H14  N05  C35  118.26  3.000
 7Y9  H13  N05  C35  117.17  3.000
 7Y9  C09  C06  C08  112.35  3.000
 7Y9  C08  C06  C07  109.09  3.000
 7Y9  C09  C06  C07  107.65  3.000
 7Y9  C07  C06  C10  112.36  3.000
 7Y9  C08  C06  C10  107.90  3.000
 7Y9  C09  C06  C10  107.56  3.000
 7Y9  C12  C07  C11  116.99  3.000
 7Y9  C12  C07  C06  119.49  3.000
 7Y9  C11  C07  C06  123.50  3.000
 7Y9  C14  C08  C06  119.45  3.000
 7Y9  C06  C08  C13  123.38  3.000
 7Y9  C14  C08  C13  117.15  3.000
 7Y9  H17  C09  H16  107.65  3.000
 7Y9  H17  C09  H15  107.70  3.000
 7Y9  H16  C09  H15  108.11  3.000
 7Y9  H17  C09  C06  109.47  3.000
 7Y9  H16  C09  C06  111.51  3.000
 7Y9  H15  C09  C06  112.22  3.000
 7Y9  H18  C11  C07  120.66  3.000
 7Y9  H18  C11  C15  117.69  3.000
 7Y9  C07  C11  C15  121.66  3.000
 7Y9  H19  C12  C16  118.01  3.000
 7Y9  H19  C12  C07  119.64  3.000
 7Y9  C16  C12  C07  122.35  3.000
 7Y9  H20  C14  C19  118.37  3.000
 7Y9  H20  C14  C08  119.61  3.000
 7Y9  C19  C14  C08  122.02  3.000
 7Y9  H21  C16  C12  118.61  3.000
 7Y9  H21  C16  C17  121.70  3.000
 7Y9  C12  C16  C17  119.69  3.000
 7Y9  H22  C18  C20  120.38  3.000
 7Y9  H22  C18  C13  119.45  3.000
 7Y9  C20  C18  C13  120.17  3.000
 7Y9  H23  C19  C14  120.31  3.000
 7Y9  H23  C19  C20  119.79  3.000
 7Y9  C14  C19  C20  119.90  3.000
 7Y9  H24  C23  C24  119.53  3.000
 7Y9  H24  C23  C22  119.43  3.000
 7Y9  C24  C23  C22  121.04  3.000
 7Y9  H25  C25  C28  119.91  3.000
 7Y9  H25  C25  C22  119.72  3.000
 7Y9  C28  C25  C22  120.37  3.000
 7Y9  H26  C27  C28  119.85  3.000
 7Y9  H26  C27  C24  119.77  3.000
 7Y9  C28  C27  C24  120.38  3.000
 7Y9  C31  C29  C30  119.21  3.000
 7Y9  C31  C29  O03  116.25  3.000
 7Y9  C30  C29  O03  124.54  3.000
 7Y9  H27  C30  C33  118.51  3.000
 7Y9  H27  C30  C29  121.73  3.000
 7Y9  C33  C30  C29  119.75  3.000
 7Y9  H28  C31  C34  120.25  3.000
 7Y9  H28  C31  C29  119.46  3.000
 7Y9  C34  C31  C29  120.29  3.000
 7Y9  C35  C32  C34  119.71  3.000
 7Y9  C34  C32  C33  117.98  3.000
 7Y9  C35  C32  C33  122.30  3.000
 7Y9  H29  C33  C32  120.61  3.000
 7Y9  H29  C33  C30  117.81  3.000
 7Y9  C32  C33  C30  121.56  3.000
 7Y9  H30  C34  C32  119.32  3.000
 7Y9  H30  C34  C31  119.48  3.000
 7Y9  C32  C34  C31  121.20  3.000
 7Y9  C32  C35  N05  115.35  3.000
 7Y9  N05  C35  N04  125.85  3.000
 7Y9  C32  C35  N04  118.75  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
 7Y9  CONST_01  C19  C14  C08  C13     0.00   0.0  0
 7Y9  CONST_02  C19  C20  C18  C13     0.00   0.0  0
 7Y9  CONST_03  C12  C07  C11  C15     0.00   0.0  0
 7Y9  CONST_04  C12  C16  C17  C15     0.00   0.0  0
 7Y9  CONST_05  C07  C11  C15  C17     0.00   0.0  0
 7Y9  CONST_06  C07  C12  C16  C17     0.00   0.0  0
 7Y9  CONST_07  C08  C14  C19  C20     0.00   0.0  0
 7Y9  CONST_08  C08  C13  C18  C20     0.00   0.0  0
 7Y9  CONST_09  C27  C24  C23  C22     0.00   0.0  0
 7Y9  CONST_10  C27  C28  C25  C22     0.00   0.0  0
 7Y9  CONST_11  C25  C22  C23  C24     0.00   0.0  0
 7Y9  CONST_12  C25  C28  C27  C24     0.00   0.0  0
 7Y9  CONST_13  C23  C22  C25  C28     0.00   0.0  0
 7Y9  CONST_14  C23  C24  C27  C28     0.00   0.0  0
 7Y9  CONST_15  C16  C12  C07  C11     0.00   0.0  0
 7Y9  CONST_16  C16  C17  C15  C11     0.00   0.0  0
 7Y9  CONST_17  C18  C20  C19  C14     0.00   0.0  0
 7Y9  CONST_18  C18  C13  C08  C14     0.00   0.0  0
 7Y9  CONST_19  C32  C33  C30  C29     0.00   0.0  0
 7Y9  CONST_20  C32  C34  C31  C29     0.00   0.0  0
 7Y9  CONST_21  C34  C32  C33  C30     0.00   0.0  0
 7Y9  CONST_22  C34  C31  C29  C30     0.00   0.0  0
 7Y9  CONST_23  C33  C30  C29  C31     0.00   0.0  0
 7Y9  CONST_24  C33  C32  C34  C31     0.00   0.0  0
 7Y9  CONST_25  O02  C20  C18  C13   180.00   0.0  0
 7Y9  CONST_26  C06  C07  C11  C15   180.00   0.0  0
 7Y9  CONST_27  C24  C23  C22  C21   180.00   0.0  0
 7Y9  CONST_28  C28  C25  C22  C21   180.00   0.0  0
 7Y9  CONST_29  C26  C24  C23  C22   180.00   0.0  0
 7Y9  CONST_30  C28  C27  C24  C26   180.00   0.0  0
 7Y9  CONST_31  C11  C15  C17  O01   180.00   0.0  0
 7Y9  CONST_32  C12  C16  C17  O01   180.00   0.0  0
 7Y9  CONST_33  C14  C19  C20  O02   180.00   0.0  0
 7Y9  CONST_34  C33  C30  C29  O03   180.00   0.0  0
 7Y9  CONST_35  C34  C31  C29  O03   180.00   0.0  0
 7Y9  CONST_36  C19  C14  C08  C06   180.00   0.0  0
 7Y9  CONST_37  C18  C13  C08  C06   180.00   0.0  0
 7Y9  CONST_38  C16  C12  C07  C06   180.00   0.0  0
 7Y9  CONST_39  C35  C32  C33  C30   180.00   0.0  0
 7Y9  CONST_40  C35  C32  C34  C31   180.00   0.0  0
 7Y9  CONST_41  H20  C14  C08  C13   180.00   0.0  0
 7Y9  CONST_42  H21  C16  C17  C15   180.00   0.0  0
 7Y9  CONST_43  H18  C11  C15  C17   180.00   0.0  0
 7Y9  CONST_44  H19  C12  C16  C17   180.00   0.0  0
 7Y9  CONST_45  H4   C13  C18  C20   180.00   0.0  0
 7Y9  CONST_46  H10  C28  C25  C22   180.00   0.0  0
 7Y9  CONST_47  H5   C15  C11  C07   180.00   0.0  0
 7Y9  CONST_48  H23  C19  C14  C08   180.00   0.0  0
 7Y9  CONST_49  H22  C18  C13  C08   180.00   0.0  0
 7Y9  CONST_50  H25  C25  C22  C23   180.00   0.0  0
 7Y9  CONST_51  H26  C27  C24  C23   180.00   0.0  0
 7Y9  CONST_52  H24  C23  C22  C25   180.00   0.0  0
 7Y9  CONST_53  H29  C33  C30  C29   180.00   0.0  0
 7Y9  CONST_54  H30  C34  C31  C29   180.00   0.0  0
 7Y9  CONST_55  H28  C31  C29  C30   180.00   0.0  0
 7Y9  CONST_56  H27  C30  C29  C31   180.00   0.0  0
 7Y9  CONST_57  H12  N04  C35  C32   180.00   0.0  0
 7Y9  CONST_58  H13  N05  C35  C32   180.00   0.0  0
 7Y9  Var_01    C07  C06  C08  C13  -127.09  30.0  2
 7Y9  Var_02    C11  C07  C06  C08  -129.12  30.0  2
 7Y9  Var_03    C22  C21  O01  C17   177.48  30.0  1
 7Y9  Var_04    C16  C17  O01  C21     2.32  30.0  1
 7Y9  Var_05    C30  C29  O03  C26     0.39  30.0  2
 7Y9  Var_06    C23  C22  C21  O01   -79.86  30.0  2
 7Y9  Var_07    C23  C24  C26  O03   -81.81  30.0  2
 7Y9  Var_08    C33  C32  C35  N04   155.85  30.0  2
 7Y9  Var_09    H15  C09  C06  C07    60.83  30.0  3
 7Y9  Var_10    H1   C10  C06  C07    62.60  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
 7Y9  plan-1  C15  0.020
 7Y9  plan-1  C17  0.020
 7Y9  plan-1  O01  0.020
 7Y9  plan-1  C06  0.020
 7Y9  plan-1  C07  0.020
 7Y9  plan-1  C11  0.020
 7Y9  plan-1  C12  0.020
 7Y9  plan-1  C16  0.020
 7Y9  plan-1  H5   0.020
 7Y9  plan-1  H18  0.020
 7Y9  plan-1  H19  0.020
 7Y9  plan-1  H21  0.020
 7Y9  plan-2  C13  0.020
 7Y9  plan-2  C20  0.020
 7Y9  plan-2  O02  0.020
 7Y9  plan-2  C06  0.020
 7Y9  plan-2  C08  0.020
 7Y9  plan-2  C14  0.020
 7Y9  plan-2  C18  0.020
 7Y9  plan-2  C19  0.020
 7Y9  plan-2  H4   0.020
 7Y9  plan-2  H20  0.020
 7Y9  plan-2  H22  0.020
 7Y9  plan-2  H23  0.020
 7Y9  plan-3  C21  0.020
 7Y9  plan-3  C22  0.020
 7Y9  plan-3  C24  0.020
 7Y9  plan-3  C26  0.020
 7Y9  plan-3  C28  0.020
 7Y9  plan-3  C23  0.020
 7Y9  plan-3  C25  0.020
 7Y9  plan-3  C27  0.020
 7Y9  plan-3  H10  0.020
 7Y9  plan-3  H24  0.020
 7Y9  plan-3  H25  0.020
 7Y9  plan-3  H26  0.020
 7Y9  plan-4  O03  0.020
 7Y9  plan-4  C29  0.020
 7Y9  plan-4  C30  0.020
 7Y9  plan-4  C31  0.020
 7Y9  plan-4  C32  0.020
 7Y9  plan-4  C33  0.020
 7Y9  plan-4  C34  0.020
 7Y9  plan-4  C35  0.020
 7Y9  plan-4  H27  0.020
 7Y9  plan-4  H28  0.020
 7Y9  plan-4  H29  0.020
 7Y9  plan-4  H30  0.020
 7Y9  plan-5  N04  0.020
 7Y9  plan-5  N05  0.020
 7Y9  plan-5  C32  0.020
 7Y9  plan-5  C35  0.020
 7Y9  plan-5  H12  0.020
 7Y9  plan-5  H13  0.020
 7Y9  plan-5  H14  0.020

