# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:04:05 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: (4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C
#
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
 EYH  EYH  (4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one  ligand  65  38  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EYH
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
 EYH  C1   C   CR5   0   0.432   2.5470   0.8712   0.3953
 EYH  C12  C   CR15  0  -0.232  -1.0320   0.2622   0.8340
 EYH  C14  C   CR6   0   0.118  -1.6339  -0.7978  -0.0597
 EYH  C15  C   CR6   0   0.266  -2.9169   1.9064   0.6779
 EYH  C16  C   CR6   0   0.077  -2.6405  -1.6511   0.4014
 EYH  C17  C   CR16  0  -0.250  -3.1922  -2.5729  -0.4863
 EYH  C18  C   CR6   0  -0.031  -2.7606  -2.6299  -1.7992
 EYH  C19  C   CR16  0  -0.220  -1.7752  -1.7767  -2.2688
 EYH  C20  C   CR16  0  -0.288  -1.2233  -0.8655  -1.3868
 EYH  C21  C   CR6   0   0.103  -3.3492   2.4999   1.8673
 EYH  C22  C   CR16  0  -0.324  -4.7138   2.7305   2.0157
 EYH  C23  C   CR16  0  -0.191  -5.6267   2.3848   1.0313
 EYH  C24  C   CR6   0  -0.067  -5.1654   1.8028  -0.1372
 EYH  C25  C   CR16  0  -0.196  -3.8153   1.5658  -0.3262
 EYH  C26  C   CH3   0  -0.737  -2.3844   2.8902   2.9458
 EYH  C29  C   CH3   0  -0.752  -3.1628  -1.5948   1.8091
 EYH  C30  C   CR16  0   0.008   4.8019   0.8676   1.4623
 EYH  N2   N   N     0  -0.434   1.9945   2.0242   0.1018
 EYH  N3   N   NR5   0  -0.509   1.6223  -0.0906   0.7403
 EYH  C4   C   CH1   0  -0.128   1.9158  -1.4701   1.1430
 EYH  C5   C   CH3   0  -0.683   1.0187  -1.8991   2.2927
 EYH  C6   C   CH3   0  -0.649   1.8243  -2.4230  -0.0394
 EYH  C7   C   CR6   0  -0.301   3.9896   0.6134   0.3801
 EYH  C8   C   CR55  0   0.377   0.4222   0.5201   0.6437
 EYH  C9   C   CR55  0  -0.068   0.6677   1.7951   0.2573
 EYH  C10  C   CR5   0   0.513  -0.5912   2.5351   0.1774
 EYH  N11  N   NR5   0  -0.615  -1.5502   1.6013   0.4991
 EYH  O13  O   O     0  -0.461  -0.8087   3.6986  -0.0943
 EYH  CL2  CL  CL    0  -0.129  -6.2878   1.3631  -1.3820
 EYH  CL3  CL  CL    0  -0.125  -3.4686  -3.7880  -2.8753
 EYH  N31  N   N     0  -0.480   6.1190   0.6736   1.4541
 EYH  C32  C   CR6   0   0.609   6.6228   0.2167   0.3250
 EYH  N33  N   N     0  -0.488   5.9543  -0.0579  -0.7907
 EYH  C34  C   CR6   0   0.577   4.6575   0.1411  -0.7675
 EYH  O35  O   O2    0  -0.448   3.9295  -0.0961  -1.8382
 EYH  C36  C   CH3   0  -0.426   4.5722  -0.5958  -3.0109
 EYH  O37  O   O2    0  -0.441   7.9194  -0.0090   0.2304
 EYH  C38  C   CH3   0  -0.418   8.7396   0.2555   1.3648
 EYH  H1   H   HCR5  0   0.300  -1.2480   0.0480   1.8845
 EYH  H2   H   HCR6  0   0.276  -3.9709  -3.2417  -0.1433
 EYH  H3   H   HCR6  0   0.283  -1.4422  -1.8202  -3.2963
 EYH  H4   H   HCR6  0   0.269  -0.4533  -0.1943  -1.7496
 EYH  H5   H   HCR6  0   0.266  -5.0784   3.1860   2.9277
 EYH  H6   H   HCR6  0   0.283  -6.6824   2.5663   1.1793
 EYH  H7   H   HCR6  0   0.282  -3.4555   1.1194  -1.2431
 EYH  H8   H   HCH3  0   0.259  -1.8627   3.8133   2.6880
 EYH  H9   H   HCH3  0   0.259  -2.9036   3.0592   3.8875
 EYH  H10  H   HCH3  0   0.248  -1.6233   2.1288   3.1176
 EYH  H11  H   HCH3  0   0.254  -3.6273  -0.6307   2.0250
 EYH  H12  H   HCH3  0   0.267  -3.9180  -2.3615   1.9722
 EYH  H13  H   HCH3  0   0.253  -2.3760  -1.7508   2.5491
 EYH  H15  H   HCH1  0   0.276   2.9452  -1.4552   1.5027
 EYH  H16  H   HCH3  0   0.266   1.3883  -2.8404   2.6974
 EYH  H17  H   HCH3  0   0.256   1.0093  -1.1658   3.0989
 EYH  H18  H   HCH3  0   0.229  -0.0068  -2.0768   1.9647
 EYH  H19  H   HCH3  0   0.244   2.4731  -2.1126  -0.8568
 EYH  H20  H   HCH3  0   0.247   2.1312  -3.4203   0.2751
 EYH  H21  H   HCH3  0   0.237   0.8039  -2.4880  -0.4178
 EYH  H22  H   HCH3  0   0.245   5.3243   0.1008  -3.3796
 EYH  H23  H   HCH3  0   0.242   5.0382  -1.5629  -2.8256
 EYH  H24  H   HCH3  0   0.257   3.7842  -0.7071  -3.7495
 EYH  H25  H   HCH3  0   0.238   8.7085   1.3086   1.6434
 EYH  H26  H   HCH3  0   0.238   8.4442  -0.3474   2.2231
 EYH  H27  H   HCH3  0   0.253   9.7494  -0.0100   1.0653
 EYH  H14  H   HCR6  0   0.283   4.3730   1.2449   2.3841

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
 EYH  C5   C4   single    1.520  0.020  1.520
 EYH  C4   C6   single    1.521  0.020  1.521
 EYH  C4   N3   single    1.467  0.020  1.467
 EYH  C38  O37  single    1.425  0.020  1.425
 EYH  C29  C16  single    1.502  0.020  1.502
 EYH  O37  C32  single    1.319  0.020  1.319
 EYH  N31  C32  aromatic  1.318  0.020  1.318
 EYH  N31  C30  aromatic  1.331  0.020  1.331
 EYH  C17  C16  aromatic  1.394  0.020  1.394
 EYH  C17  C18  aromatic  1.383  0.020  1.383
 EYH  C32  N33  aromatic  1.329  0.020  1.329
 EYH  C16  C14  aromatic  1.398  0.020  1.398
 EYH  N3   C1   aromatic  1.378  0.020  1.378
 EYH  N3   C8   aromatic  1.350  0.020  1.350
 EYH  C30  C7   aromatic  1.377  0.020  1.377
 EYH  N33  C34  aromatic  1.312  0.020  1.312
 EYH  C36  O35  single    1.428  0.020  1.428
 EYH  CL3  C18  single    1.732  0.020  1.732
 EYH  C7   C34  aromatic  1.409  0.020  1.409
 EYH  C7   C1   single    1.466  0.020  1.466
 EYH  C34  O35  single    1.316  0.020  1.316
 EYH  C18  C19  aromatic  1.385  0.020  1.385
 EYH  C14  C12  single    1.511  0.020  1.511
 EYH  C14  C20  aromatic  1.391  0.020  1.391
 EYH  C12  C8   single    1.489  0.020  1.489
 EYH  C12  N11  single    1.474  0.020  1.474
 EYH  C1   N2   aromatic  1.312  0.020  1.312
 EYH  C8   C9   aromatic  1.355  0.020  1.355
 EYH  C19  C20  aromatic  1.383  0.020  1.383
 EYH  C26  C21  single    1.499  0.020  1.499
 EYH  N2   C9   aromatic  1.355  0.020  1.355
 EYH  C9   C10  single    1.462  0.020  1.462
 EYH  N11  C15  single    1.412  0.020  1.412
 EYH  N11  C10  single    1.377  0.020  1.377
 EYH  C21  C15  aromatic  1.398  0.020  1.398
 EYH  C21  C22  aromatic  1.392  0.020  1.392
 EYH  C15  C25  aromatic  1.390  0.020  1.390
 EYH  C22  C23  aromatic  1.386  0.020  1.386
 EYH  C10  O13  double    1.214  0.020  1.214
 EYH  C25  C24  aromatic  1.384  0.020  1.384
 EYH  C23  C24  aromatic  1.385  0.020  1.385
 EYH  C24  CL2  single    1.733  0.020  1.733
 EYH  C12  H1   single    0.970  0.020  1.090
 EYH  C17  H2   single    0.930  0.020  1.080
 EYH  C19  H3   single    0.930  0.020  1.080
 EYH  C20  H4   single    0.930  0.020  1.080
 EYH  C22  H5   single    0.930  0.020  1.080
 EYH  C23  H6   single    0.930  0.020  1.080
 EYH  C25  H7   single    0.930  0.020  1.080
 EYH  C26  H8   single    0.970  0.020  1.090
 EYH  C26  H9   single    0.970  0.020  1.090
 EYH  C26  H10  single    0.970  0.020  1.090
 EYH  C29  H11  single    0.970  0.020  1.090
 EYH  C29  H12  single    0.970  0.020  1.090
 EYH  C29  H13  single    0.970  0.020  1.090
 EYH  C30  H14  single    0.930  0.020  1.080
 EYH  C4   H15  single    0.970  0.020  1.090
 EYH  C5   H16  single    0.970  0.020  1.090
 EYH  C5   H17  single    0.970  0.020  1.090
 EYH  C5   H18  single    0.970  0.020  1.090
 EYH  C6   H19  single    0.970  0.020  1.090
 EYH  C6   H20  single    0.970  0.020  1.090
 EYH  C6   H21  single    0.970  0.020  1.090
 EYH  C36  H22  single    0.970  0.020  1.090
 EYH  C36  H23  single    0.970  0.020  1.090
 EYH  C36  H24  single    0.970  0.020  1.090
 EYH  C38  H25  single    0.970  0.020  1.090
 EYH  C38  H26  single    0.970  0.020  1.090
 EYH  C38  H27  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
 EYH  C7   C1   N3   122.70  3.000
 EYH  C7   C1   N2   124.53  3.000
 EYH  N3   C1   N2   112.76  3.000
 EYH  H1   C12  N11  109.06  3.000
 EYH  H1   C12  C8   110.46  3.000
 EYH  N11  C12  C8    99.03  3.000
 EYH  H1   C12  C14  110.60  3.000
 EYH  N11  C12  C14  111.26  3.000
 EYH  C8   C12  C14  115.77  3.000
 EYH  C20  C14  C16  119.84  3.000
 EYH  C20  C14  C12  118.74  3.000
 EYH  C16  C14  C12  121.32  3.000
 EYH  N11  C15  C25  118.77  3.000
 EYH  C25  C15  C21  121.26  3.000
 EYH  N11  C15  C21  119.93  3.000
 EYH  C29  C16  C17  118.95  3.000
 EYH  C17  C16  C14  118.60  3.000
 EYH  C29  C16  C14  122.44  3.000
 EYH  H2   C17  C18  119.99  3.000
 EYH  H2   C17  C16  119.46  3.000
 EYH  C18  C17  C16  120.55  3.000
 EYH  CL3  C18  C19  119.47  3.000
 EYH  C19  C18  C17  121.22  3.000
 EYH  CL3  C18  C17  119.32  3.000
 EYH  H3   C19  C20  120.65  3.000
 EYH  H3   C19  C18  121.09  3.000
 EYH  C20  C19  C18  118.26  3.000
 EYH  H4   C20  C19  118.56  3.000
 EYH  H4   C20  C14  119.92  3.000
 EYH  C19  C20  C14  121.52  3.000
 EYH  C26  C21  C22  120.75  3.000
 EYH  C22  C21  C15  117.66  3.000
 EYH  C26  C21  C15  121.59  3.000
 EYH  H5   C22  C23  118.77  3.000
 EYH  H5   C22  C21  119.32  3.000
 EYH  C23  C22  C21  121.91  3.000
 EYH  H6   C23  C24  120.75  3.000
 EYH  H6   C23  C22  120.26  3.000
 EYH  C24  C23  C22  118.99  3.000
 EYH  CL2  C24  C25  119.37  3.000
 EYH  CL2  C24  C23  119.81  3.000
 EYH  C25  C24  C23  120.82  3.000
 EYH  H7   C25  C24  120.74  3.000
 EYH  H7   C25  C15  119.91  3.000
 EYH  C24  C25  C15  119.35  3.000
 EYH  H10  C26  H9   107.77  3.000
 EYH  H10  C26  H8   107.11  3.000
 EYH  H9   C26  H8   107.53  3.000
 EYH  H10  C26  C21  112.39  3.000
 EYH  H9   C26  C21  110.85  3.000
 EYH  H8   C26  C21  110.98  3.000
 EYH  H13  C29  H12  107.32  3.000
 EYH  H13  C29  H11  107.39  3.000
 EYH  H12  C29  H11  107.29  3.000
 EYH  H13  C29  C16  112.29  3.000
 EYH  H12  C29  C16  110.80  3.000
 EYH  H11  C29  C16  111.49  3.000
 EYH  H14  C30  N31  116.57  3.000
 EYH  H14  C30  C7   119.93  3.000
 EYH  N31  C30  C7   123.50  3.000
 EYH  C9   N2   C1   103.77  3.000
 EYH  C8   N3   C4   128.53  3.000
 EYH  C8   N3   C1   105.24  3.000
 EYH  C4   N3   C1   126.22  3.000
 EYH  H15  C4   C6   108.76  3.000
 EYH  H15  C4   C5   108.15  3.000
 EYH  C6   C4   C5   112.06  3.000
 EYH  H15  C4   N3   105.46  3.000
 EYH  C6   C4   N3   111.33  3.000
 EYH  C5   C4   N3   110.80  3.000
 EYH  H18  C5   H17  108.89  3.000
 EYH  H18  C5   H16  106.84  3.000
 EYH  H17  C5   H16  108.03  3.000
 EYH  H18  C5   C4   111.92  3.000
 EYH  H17  C5   C4   112.01  3.000
 EYH  H16  C5   C4   108.95  3.000
 EYH  H21  C6   H20  108.01  3.000
 EYH  H21  C6   H19  108.31  3.000
 EYH  H20  C6   H19  108.04  3.000
 EYH  H21  C6   C4   111.30  3.000
 EYH  H20  C6   C4   109.39  3.000
 EYH  H19  C6   C4   111.66  3.000
 EYH  C34  C7   C30  114.98  3.000
 EYH  C34  C7   C1   122.27  3.000
 EYH  C30  C7   C1   122.69  3.000
 EYH  C9   C8   N3   106.57  3.000
 EYH  C9   C8   C12  112.11  3.000
 EYH  N3   C8   C12  141.32  3.000
 EYH  C10  C9   C8   109.62  3.000
 EYH  C10  C9   N2   138.67  3.000
 EYH  C8   C9   N2   111.66  3.000
 EYH  O13  C10  N11  125.26  3.000
 EYH  O13  C10  C9   130.63  3.000
 EYH  N11  C10  C9   104.11  3.000
 EYH  C10  N11  C15  123.88  3.000
 EYH  C10  N11  C12  115.10  3.000
 EYH  C15  N11  C12  120.52  3.000
 EYH  C32  N31  C30  115.72  3.000
 EYH  O37  C32  N33  113.50  3.000
 EYH  N33  C32  N31  126.75  3.000
 EYH  O37  C32  N31  119.75  3.000
 EYH  C34  N33  C32  116.80  3.000
 EYH  O35  C34  N33  120.33  3.000
 EYH  O35  C34  C7   117.42  3.000
 EYH  N33  C34  C7   122.25  3.000
 EYH  C36  O35  C34  118.83  3.000
 EYH  H24  C36  H23  109.58  3.000
 EYH  H24  C36  H22  109.65  3.000
 EYH  H23  C36  H22  109.26  3.000
 EYH  H24  C36  O35  105.55  3.000
 EYH  H23  C36  O35  111.32  3.000
 EYH  H22  C36  O35  111.41  3.000
 EYH  C38  O37  C32  118.49  3.000
 EYH  H27  C38  H26  109.50  3.000
 EYH  H27  C38  H25  109.47  3.000
 EYH  H26  C38  H25  109.00  3.000
 EYH  H27  C38  O37  105.68  3.000
 EYH  H26  C38  O37  111.61  3.000
 EYH  H25  C38  O37  111.50  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
 EYH  CONST_01  C9   C8   N3   C1      0.00   0.0  0
 EYH  CONST_02  N31  C30  C7   C1    180.00   0.0  0
 EYH  CONST_03  N33  C34  C7   C1    180.00   0.0  0
 EYH  CONST_04  C8   C9   N2   C1      0.00   0.0  0
 EYH  CONST_05  C18  C17  C16  C14     0.00   0.0  0
 EYH  CONST_06  C18  C19  C20  C14     0.00   0.0  0
 EYH  CONST_07  C23  C22  C21  C15     0.00   0.0  0
 EYH  CONST_08  C23  C24  C25  C15     0.00   0.0  0
 EYH  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 EYH  CONST_10  C19  C20  C14  C16     0.00   0.0  0
 EYH  CONST_11  C20  C14  C16  C17     0.00   0.0  0
 EYH  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 EYH  CONST_13  C24  C25  C15  C21     0.00   0.0  0
 EYH  CONST_14  C24  C23  C22  C21     0.00   0.0  0
 EYH  CONST_15  C25  C15  C21  C22     0.00   0.0  0
 EYH  CONST_16  C25  C24  C23  C22     0.00   0.0  0
 EYH  CONST_17  N33  C32  N31  C30     0.00   0.0  0
 EYH  CONST_18  N33  C34  C7   C30     0.00   0.0  0
 EYH  CONST_21  C8   N3   C1   N2      0.00   0.0  0
 EYH  CONST_23  N3   C8   C9   N2      0.00   0.0  0
 EYH  CONST_25  C9   N2   C1   N3      0.00   0.0  0
 EYH  CONST_26  C32  N31  C30  C7      0.00   0.0  0
 EYH  CONST_27  C32  N33  C34  C7      0.00   0.0  0
 EYH  CONST_28  C8   N3   C1   C7    180.00   0.0  0
 EYH  CONST_29  C9   N2   C1   C7    180.00   0.0  0
 EYH  CONST_30  C34  N33  C32  N31     0.00   0.0  0
 EYH  CONST_31  C34  C7   C30  N31     0.00   0.0  0
 EYH  CONST_32  C17  C16  C14  C12   180.00   0.0  0
 EYH  CONST_33  C19  C20  C14  C12   180.00   0.0  0
 EYH  CONST_34  N11  C15  C21  C22   180.00   0.0  0
 EYH  CONST_35  N11  C15  C25  C24   180.00   0.0  0
 EYH  CONST_36  C9   C10  N11  C12     0.00   0.0  0
 EYH  CONST_37  C9   C10  N11  C15   180.00   0.0  0
 EYH  CONST_38  O35  C34  C7   C1      0.00   0.0  0
 EYH  CONST_39  C29  C16  C14  C12     0.00   0.0  0
 EYH  CONST_40  C4   N3   C8   C12     0.00   0.0  0
 EYH  CONST_41  CL2  C24  C25  C15   180.00   0.0  0
 EYH  CONST_42  CL3  C18  C17  C16   180.00   0.0  0
 EYH  CONST_43  C29  C16  C17  C18   180.00   0.0  0
 EYH  CONST_44  C29  C16  C14  C20   180.00   0.0  0
 EYH  CONST_45  CL3  C18  C19  C20   180.00   0.0  0
 EYH  CONST_46  CL2  C24  C23  C22   180.00   0.0  0
 EYH  CONST_47  C26  C21  C22  C23   180.00   0.0  0
 EYH  CONST_48  C26  C21  C15  C25   180.00   0.0  0
 EYH  CONST_49  N11  C15  C21  C26     0.00   0.0  0
 EYH  CONST_50  O37  C32  N31  C30   180.00   0.0  0
 EYH  CONST_51  O35  C34  C7   C30   180.00   0.0  0
 EYH  CONST_52  C4   N3   C1   N2    180.00   0.0  0
 EYH  CONST_53  C7   C1   N3   C4      0.00   0.0  0
 EYH  CONST_54  C9   C8   N3   C4    180.00   0.0  0
 EYH  CONST_55  O35  C34  N33  C32   180.00   0.0  0
 EYH  CONST_56  O37  C32  N33  C34   180.00   0.0  0
 EYH  CONST_57  O13  C10  N11  C12   180.00   0.0  0
 EYH  CONST_58  O13  C10  N11  C15     0.00   0.0  0
 EYH  CONST_59  H14  C30  C7   C1      0.00   0.0  0
 EYH  CONST_60  H4   C20  C14  C12     0.00   0.0  0
 EYH  CONST_61  H2   C17  C16  C14   180.00   0.0  0
 EYH  CONST_62  H3   C19  C20  C14   180.00   0.0  0
 EYH  CONST_63  H5   C22  C21  C15   180.00   0.0  0
 EYH  CONST_64  H7   C25  C15  C21   180.00   0.0  0
 EYH  CONST_65  H6   C23  C22  C21   180.00   0.0  0
 EYH  Var_01    C21  C15  N11  C12    93.66  30.0  2
 EYH  Var_02    C5   C4   N3   C1    139.39  30.0  2
 EYH  Var_03    H11  C29  C16  C14    62.39  30.0  2
 EYH  Var_04    H8   C26  C21  C15    77.12  30.0  2
 EYH  Var_05    H16  C5   C4   N3   -168.82  30.0  3
 EYH  Var_06    H19  C6   C4   N3     55.58  30.0  3
 EYH  Var_07    H25  C38  O37  C32   -61.79  30.0  3
 EYH  Var_08    H22  C36  O35  C34   -60.80  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
 EYH  chir_01  C12  C14  C8  N11  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
 EYH  plan-1  C12  0.020
 EYH  plan-1  C14  0.020
 EYH  plan-1  C16  0.020
 EYH  plan-1  C17  0.020
 EYH  plan-1  C18  0.020
 EYH  plan-1  C19  0.020
 EYH  plan-1  C20  0.020
 EYH  plan-1  C29  0.020
 EYH  plan-1  CL3  0.020
 EYH  plan-1  H2   0.020
 EYH  plan-1  H3   0.020
 EYH  plan-1  H4   0.020
 EYH  plan-2  C15  0.020
 EYH  plan-2  C21  0.020
 EYH  plan-2  C22  0.020
 EYH  plan-2  C23  0.020
 EYH  plan-2  C24  0.020
 EYH  plan-2  C25  0.020
 EYH  plan-2  C26  0.020
 EYH  plan-2  N11  0.020
 EYH  plan-2  CL2  0.020
 EYH  plan-2  H5   0.020
 EYH  plan-2  H6   0.020
 EYH  plan-2  H7   0.020
 EYH  plan-3  C1   0.020
 EYH  plan-3  C30  0.020
 EYH  plan-3  C7   0.020
 EYH  plan-3  N31  0.020
 EYH  plan-3  C32  0.020
 EYH  plan-3  N33  0.020
 EYH  plan-3  C34  0.020
 EYH  plan-3  O35  0.020
 EYH  plan-3  O37  0.020
 EYH  plan-3  H14  0.020
 EYH  plan-4  C1   0.020
 EYH  plan-4  C12  0.020
 EYH  plan-4  C15  0.020
 EYH  plan-4  N2   0.020
 EYH  plan-4  N3   0.020
 EYH  plan-4  C4   0.020
 EYH  plan-4  C7   0.020
 EYH  plan-4  C8   0.020
 EYH  plan-4  C9   0.020
 EYH  plan-4  C10  0.020
 EYH  plan-4  N11  0.020
 EYH  plan-4  O13  0.020

