# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 11:05:22 2022
#   Inital geometry file: a 150 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CCCCCC#N)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
#
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
 E3R  E3R  "7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 7-methyloctanenitrile"  ligand  66  29  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E3R
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
 E3R  C1   C  CR16  0  -0.467  111.4404  110.5822  126.4748
 E3R  C2   C  CR6   0   0.212  111.0525  111.5046  125.5112
 E3R  C3   C  CR16  0  -0.513  110.4053  111.0254  124.3780
 E3R  C4   C  CR6   0   0.367  110.1298  109.6676  124.2312
 E3R  C5   C  CR6   0  -0.093  110.4359  108.7366  125.2300
 E3R  N1   N  NS    0  -0.280  107.9153  113.0288  132.1645
 E3R  C10  C  CH2   0  -0.423  108.6213  106.9597  124.8155
 E3R  C11  C  CH1   0  -0.267  108.4043  105.4585  124.6195
 E3R  C12  C  CH2   0  -0.429  108.8907  104.6667  125.8307
 E3R  C13  C  CH2   0  -0.437  110.3173  105.0347  126.2247
 E3R  C14  C  CH2   0  -0.145  106.9357  105.1906  124.3083
 E3R  C17  C  CT    0  -0.172  111.3868  112.9806  125.6992
 E3R  C18  C  CH2   0  -0.387  110.8252  113.4844  127.0434
 E3R  C19  C  CH3   0  -0.677  110.8508  113.8508  124.5608
 E3R  C20  C  CH3   0  -0.628  112.9142  113.1409  125.7294
 E3R  C21  C  CH2   0  -0.418  109.3166  113.3794  127.2209
 E3R  C22  C  CH2   0  -0.418  108.8757  113.8680  128.5954
 E3R  C23  C  CH2   0  -0.433  107.3707  113.7746  128.7971
 E3R  C24  C  CH2   0  -0.546  106.9025  114.3288  130.1453
 E3R  C25  C  CSP   0   0.120  107.4653  113.6044  131.2752
 E3R  C6   C  CR6   0   0.387  111.1526  109.2284  126.3251
 E3R  C7   C  CH1   0  -0.254  110.0922  107.2678  125.1320
 E3R  C8   C  CH1   0  -0.235  110.4333  106.5401  126.4383
 E3R  C9   C  CT    0   0.205  111.7571  107.0201  127.0295
 E3R  O1   O  O2    0  -0.496  111.6156  108.4246  127.3044
 E3R  O2   O  OH1   0  -0.668  106.6471  103.8458  123.9930
 E3R  O3   O  OH1   0  -0.631  109.5667  109.2040  123.0943
 E3R  H1   H  HCR6  0   0.240  111.9895  110.8912  127.3559
 E3R  H2   H  HCR6  0   0.256  110.1195  111.6975  123.5779
 E3R  H3   H  HCH2  0   0.212  107.9983  107.3236  125.6414
 E3R  H4   H  HCH2  0   0.249  108.2921  107.4822  123.9197
 E3R  H5   H  HCH1  0   0.216  108.9946  105.1493  123.7463
 E3R  H6   H  HCH2  0   0.228  108.8355  103.5924  125.6354
 E3R  H7   H  HCH2  0   0.212  108.2245  104.8666  126.6792
 E3R  H8   H  HCH2  0   0.220  111.0124  104.7122  125.4426
 E3R  H9   H  HCH2  0   0.239  110.5901  104.4903  127.1307
 E3R  H10  H  HCH2  0   0.187  106.3225  105.5444  125.1496
 E3R  H11  H  HCH2  0   0.216  106.6411  105.7793  123.4352
 E3R  H12  H  HCH3  0   0.233  112.2664  105.3383  128.2909
 E3R  H13  H  HCH3  0   0.233  111.1553  106.4828  129.0452
 E3R  H14  H  HCH3  0   0.240  112.8728  106.8798  128.8761
 E3R  H15  H  HCH3  0   0.240  112.8509  107.2991  125.1466
 E3R  H16  H  HCH3  0   0.238  113.0842  105.7314  125.9127
 E3R  H17  H  HCH3  0   0.239  113.8680  107.1573  126.5808
 E3R  H18  H  HCH2  0   0.220  111.1271  114.5316  127.1593
 E3R  H19  H  HCH2  0   0.221  111.3136  112.9443  127.8607
 E3R  H20  H  HCH3  0   0.231  111.3113  113.5904  123.6062
 E3R  H21  H  HCH3  0   0.237  111.0850  114.8981  124.7582
 E3R  H22  H  HCH3  0   0.233  109.7701  113.7730  124.4388
 E3R  H23  H  HCH3  0   0.227  113.3632  112.7972  124.7958
 E3R  H24  H  HCH3  0   0.228  113.3662  112.5771  126.5461
 E3R  H25  H  HCH3  0   0.224  113.1831  114.1911  125.8628
 E3R  H26  H  HCH2  0   0.218  108.9933  112.3422  127.0854
 E3R  H27  H  HCH2  0   0.217  108.8003  113.9638  126.4537
 E3R  H28  H  HCH2  0   0.219  109.1960  114.9063  128.7340
 E3R  H29  H  HCH2  0   0.223  109.3902  113.2843  129.3660
 E3R  H30  H  HCH2  0   0.240  107.0392  112.7385  128.6952
 E3R  H31  H  HCH2  0   0.249  106.8559  114.3439  128.0202
 E3R  H32  H  HCH2  0   0.311  105.8148  114.2821  130.2263
 E3R  H33  H  HCH2  0   0.301  107.1853  115.3790  130.2483
 E3R  H34  H  HCH1  0   0.235  110.6981  106.8277  124.3270
 E3R  H35  H  HCH1  0   0.228  109.6667  106.8154  127.1773
 E3R  H36  H  HOH1  0   0.447  106.7058  103.3220  124.7969
 E3R  H37  H  HOH1  0   0.471  109.3807  109.9336  122.4923
 E3R  C15  C  CH3   0  -0.673  112.0242  106.3952  128.3908
 E3R  C16  C  CH3   0  -0.676  112.9528  106.7958  126.1090

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
 E3R  O3   C4   single    1.351  0.020  1.351
 E3R  O2   C14  single    1.411  0.020  1.411
 E3R  C14  C11  single    1.525  0.020  1.525
 E3R  C4   C3   aromatic  1.393  0.020  1.393
 E3R  C4   C5   aromatic  1.399  0.020  1.399
 E3R  C3   C2   aromatic  1.390  0.020  1.390
 E3R  C19  C17  single    1.530  0.020  1.530
 E3R  C10  C11  single    1.529  0.020  1.529
 E3R  C10  C7   single    1.536  0.020  1.536
 E3R  C11  C12  single    1.527  0.020  1.527
 E3R  C7   C5   single    1.512  0.020  1.512
 E3R  C7   C8   single    1.534  0.020  1.534
 E3R  C5   C6   aromatic  1.398  0.020  1.398
 E3R  C20  C17  single    1.536  0.020  1.536
 E3R  C2   C17  single    1.525  0.020  1.525
 E3R  C2   C1   aromatic  1.389  0.020  1.389
 E3R  C17  C18  single    1.541  0.020  1.541
 E3R  C12  C13  single    1.525  0.020  1.525
 E3R  C6   C1   aromatic  1.392  0.020  1.392
 E3R  C6   O1   single    1.349  0.020  1.349
 E3R  C16  C9   single    1.526  0.020  1.526
 E3R  C8   C13  single    1.525  0.020  1.525
 E3R  C8   C9   single    1.527  0.020  1.527
 E3R  C18  C21  single    1.523  0.020  1.523
 E3R  O1   C9   single    1.438  0.020  1.438
 E3R  C21  C22  single    1.524  0.020  1.524
 E3R  C9   C15  single    1.522  0.020  1.522
 E3R  C22  C23  single    1.521  0.020  1.521
 E3R  C23  C24  single    1.531  0.020  1.531
 E3R  N1   C25  triple    1.151  0.020  1.151
 E3R  C25  C24  single    1.455  0.020  1.455
 E3R  C1   H1   single    0.930  0.020  1.080
 E3R  C3   H2   single    0.930  0.020  1.080
 E3R  C10  H3   single    0.970  0.020  1.090
 E3R  C10  H4   single    0.970  0.020  1.090
 E3R  C11  H5   single    0.970  0.020  1.090
 E3R  C12  H6   single    0.970  0.020  1.090
 E3R  C12  H7   single    0.970  0.020  1.090
 E3R  C13  H8   single    0.970  0.020  1.090
 E3R  C13  H9   single    0.970  0.020  1.090
 E3R  C14  H10  single    0.970  0.020  1.090
 E3R  C14  H11  single    0.970  0.020  1.090
 E3R  C15  H12  single    0.970  0.020  1.090
 E3R  C15  H13  single    0.970  0.020  1.090
 E3R  C15  H14  single    0.970  0.020  1.090
 E3R  C16  H15  single    0.970  0.020  1.090
 E3R  C16  H16  single    0.970  0.020  1.090
 E3R  C16  H17  single    0.970  0.020  1.090
 E3R  C18  H18  single    0.970  0.020  1.090
 E3R  C18  H19  single    0.970  0.020  1.090
 E3R  C19  H20  single    0.970  0.020  1.090
 E3R  C19  H21  single    0.970  0.020  1.090
 E3R  C19  H22  single    0.970  0.020  1.090
 E3R  C20  H23  single    0.970  0.020  1.090
 E3R  C20  H24  single    0.970  0.020  1.090
 E3R  C20  H25  single    0.970  0.020  1.090
 E3R  C21  H26  single    0.970  0.020  1.090
 E3R  C21  H27  single    0.970  0.020  1.090
 E3R  C22  H28  single    0.970  0.020  1.090
 E3R  C22  H29  single    0.970  0.020  1.090
 E3R  C23  H30  single    0.970  0.020  1.090
 E3R  C23  H31  single    0.970  0.020  1.090
 E3R  C24  H32  single    0.970  0.020  1.090
 E3R  C24  H33  single    0.970  0.020  1.090
 E3R  C7   H34  single    0.970  0.020  1.090
 E3R  C8   H35  single    0.970  0.020  1.090
 E3R  O2   H36  single    0.850  0.020  0.980
 E3R  O3   H37  single    0.850  0.020  0.980

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
 E3R  H1   C1   C6   118.02  3.000
 E3R  H1   C1   C2   121.09  3.000
 E3R  C6   C1   C2   120.89  3.000
 E3R  C17  C2   C3   122.42  3.000
 E3R  C17  C2   C1   119.73  3.000
 E3R  C3   C2   C1   117.81  3.000
 E3R  H2   C3   C4   118.34  3.000
 E3R  H2   C3   C2   120.73  3.000
 E3R  C4   C3   C2   120.92  3.000
 E3R  O3   C4   C5   117.62  3.000
 E3R  C5   C4   C3   122.00  3.000
 E3R  O3   C4   C3   120.37  3.000
 E3R  C7   C5   C6   120.60  3.000
 E3R  C6   C5   C4   115.92  3.000
 E3R  C7   C5   C4   123.40  3.000
 E3R  H4   C10  H3   106.79  3.000
 E3R  H4   C10  C7   111.29  3.000
 E3R  H3   C10  C7   108.81  3.000
 E3R  H4   C10  C11  108.84  3.000
 E3R  H3   C10  C11  109.98  3.000
 E3R  C7   C10  C11  111.05  3.000
 E3R  H5   C11  C14  107.81  3.000
 E3R  H5   C11  C12  108.27  3.000
 E3R  C14  C11  C12  112.19  3.000
 E3R  H5   C11  C10  107.57  3.000
 E3R  C12  C11  C10  111.23  3.000
 E3R  C14  C11  C10  109.59  3.000
 E3R  H7   C12  H6   106.64  3.000
 E3R  H7   C12  C13  108.92  3.000
 E3R  H6   C12  C13  109.29  3.000
 E3R  H7   C12  C11  109.01  3.000
 E3R  H6   C12  C11  110.60  3.000
 E3R  C13  C12  C11  112.20  3.000
 E3R  H9   C13  H8   106.70  3.000
 E3R  H9   C13  C8   110.92  3.000
 E3R  H8   C13  C8   110.03  3.000
 E3R  H9   C13  C12  109.14  3.000
 E3R  H8   C13  C12  109.77  3.000
 E3R  C8   C13  C12  110.21  3.000
 E3R  H11  C14  H10  106.71  3.000
 E3R  H11  C14  O2   106.23  3.000
 E3R  H10  C14  O2   111.32  3.000
 E3R  H11  C14  C11  109.14  3.000
 E3R  H10  C14  C11  108.93  3.000
 E3R  O2   C14  C11  114.20  3.000
 E3R  C20  C17  C19  107.67  3.000
 E3R  C20  C17  C18  108.12  3.000
 E3R  C19  C17  C18  109.60  3.000
 E3R  C18  C17  C2   110.12  3.000
 E3R  C20  C17  C2   108.74  3.000
 E3R  C19  C17  C2   112.46  3.000
 E3R  H19  C18  H18  105.64  3.000
 E3R  H19  C18  C21  108.72  3.000
 E3R  H18  C18  C21  109.06  3.000
 E3R  H19  C18  C17  109.11  3.000
 E3R  H18  C18  C17  107.71  3.000
 E3R  C21  C18  C17  116.11  3.000
 E3R  H22  C19  H21  107.54  3.000
 E3R  H22  C19  H20  107.66  3.000
 E3R  H21  C19  H20  107.26  3.000
 E3R  H22  C19  C17  112.95  3.000
 E3R  H21  C19  C17  109.64  3.000
 E3R  H20  C19  C17  111.55  3.000
 E3R  H25  C20  H24  107.67  3.000
 E3R  H25  C20  H23  107.82  3.000
 E3R  H24  C20  H23  107.89  3.000
 E3R  H25  C20  C17  110.34  3.000
 E3R  H24  C20  C17  111.89  3.000
 E3R  H23  C20  C17  111.06  3.000
 E3R  H27  C21  H26  106.26  3.000
 E3R  H27  C21  C22  108.95  3.000
 E3R  H26  C21  C22  109.27  3.000
 E3R  H27  C21  C18  110.42  3.000
 E3R  H26  C21  C18  110.09  3.000
 E3R  C22  C21  C18  111.69  3.000
 E3R  H29  C22  H28  106.19  3.000
 E3R  H29  C22  C23  109.81  3.000
 E3R  H28  C22  C23  109.31  3.000
 E3R  H29  C22  C21  109.14  3.000
 E3R  H28  C22  C21  109.48  3.000
 E3R  C23  C22  C21  112.71  3.000
 E3R  H31  C23  H30  106.55  3.000
 E3R  H31  C23  C24  107.07  3.000
 E3R  H30  C23  C24  109.42  3.000
 E3R  H31  C23  C22  109.88  3.000
 E3R  H30  C23  C22  110.25  3.000
 E3R  C24  C23  C22  113.39  3.000
 E3R  H33  C24  H32  106.98  3.000
 E3R  H33  C24  C25  107.76  3.000
 E3R  H32  C24  C25  107.84  3.000
 E3R  H33  C24  C23  110.60  3.000
 E3R  H32  C24  C23  110.77  3.000
 E3R  C25  C24  C23  112.66  3.000
 E3R  C24  C25  N1   180.00  3.000
 E3R  O1   C6   C5   122.34  3.000
 E3R  O1   C6   C1   115.50  3.000
 E3R  C5   C6   C1   122.16  3.000
 E3R  H34  C7   C8   108.13  3.000
 E3R  H34  C7   C10  107.26  3.000
 E3R  C8   C7   C10  107.06  3.000
 E3R  H34  C7   C5   108.12  3.000
 E3R  C8   C7   C5   110.81  3.000
 E3R  C10  C7   C5   115.22  3.000
 E3R  H35  C8   C9   105.39  3.000
 E3R  H35  C8   C7   107.37  3.000
 E3R  C9   C8   C7   111.92  3.000
 E3R  H35  C8   C13  106.75  3.000
 E3R  C9   C8   C13  115.49  3.000
 E3R  C7   C8   C13  109.40  3.000
 E3R  O1   C9   C8   107.20  3.000
 E3R  O1   C9   C16  109.64  3.000
 E3R  C8   C9   C16  113.56  3.000
 E3R  O1   C9   C15  104.32  3.000
 E3R  C8   C9   C15  111.68  3.000
 E3R  C16  C9   C15  109.99  3.000
 E3R  C9   O1   C6   118.49  3.000
 E3R  H36  O2   C14  108.65  3.000
 E3R  H37  O3   C4   110.27  3.000
 E3R  H14  C15  H13  108.48  3.000
 E3R  H14  C15  H12  107.39  3.000
 E3R  H13  C15  H12  108.06  3.000
 E3R  H14  C15  C9   110.61  3.000
 E3R  H13  C15  C9   111.33  3.000
 E3R  H12  C15  C9   110.83  3.000
 E3R  H17  C16  H16  107.47  3.000
 E3R  H17  C16  H15  107.87  3.000
 E3R  H16  C16  H15  107.63  3.000
 E3R  H17  C16  C9   110.35  3.000
 E3R  H16  C16  C9   110.28  3.000
 E3R  H15  C16  C9   113.03  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
 E3R  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 E3R  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 E3R  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 E3R  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 E3R  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 E3R  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 E3R  CONST_07  O3   C4   C3   C2    180.00   0.0  0
 E3R  CONST_08  C17  C2   C3   C4    180.00   0.0  0
 E3R  CONST_09  C6   C1   C2   C17   180.00   0.0  0
 E3R  CONST_10  O3   C4   C5   C6    180.00   0.0  0
 E3R  CONST_11  O3   C4   C5   C7      0.00   0.0  0
 E3R  CONST_12  H2   C3   C2   C1    180.00   0.0  0
 E3R  CONST_13  H1   C1   C2   C3    180.00   0.0  0
 E3R  CONST_14  H2   C3   C4   C5    180.00   0.0  0
 E3R  CONST_15  H1   C1   C6   C5    180.00   0.0  0
 E3R  CONST_16  H1   C1   C6   O1      0.00   0.0  0
 E3R  Var_01    C9   O1   C6   C1   -159.82  30.0  1
 E3R  Var_02    C9   O1   C6   C5     19.95  30.0  1
 E3R  Var_03    C8   C13  C12  C11    54.28  30.0  1
 E3R  Var_04    C8   C9   O1   C6    -50.66  30.0  1
 E3R  Var_05    C6   O1   C9   C15  -169.22  30.0  1
 E3R  Var_06    C6   O1   C9   C16    73.03  30.0  1
 E3R  Var_07    H8   C13  C12  C11   -67.06  30.0  1
 E3R  Var_08    H9   C13  C12  C11   176.32  30.0  1
 E3R  Var_09    H6   C12  C13  C8    177.35  30.0  1
 E3R  Var_10    H7   C12  C13  C8    -66.50  30.0  1
 E3R  Var_11    C19  C17  C2   C1   -178.47  30.0  2
 E3R  Var_12    C20  C17  C2   C1     62.37  30.0  2
 E3R  Var_13    C18  C17  C2   C1    -55.93  30.0  2
 E3R  Var_14    C19  C17  C2   C3      3.77  30.0  2
 E3R  Var_15    C20  C17  C2   C3   -115.38  30.0  2
 E3R  Var_16    C18  C17  C2   C3    126.32  30.0  2
 E3R  Var_17    H15  C16  C9   C8     59.05  30.0  3
 E3R  Var_18    H16  C16  C9   C8    -61.47  30.0  3
 E3R  Var_19    H17  C16  C9   C8    179.94  30.0  3
 E3R  Var_20    H12  C15  C9   C8     71.25  30.0  3
 E3R  Var_21    H13  C15  C9   C8    -49.06  30.0  3
 E3R  Var_22    H14  C15  C9   C8   -169.75  30.0  3
 E3R  Var_23    H15  C16  C9   O1    -60.82  30.0  3
 E3R  Var_24    H16  C16  C9   O1    178.66  30.0  3
 E3R  Var_25    H17  C16  C9   O1     60.07  30.0  3
 E3R  Var_26    H12  C15  C9   O1   -173.29  30.0  3
 E3R  Var_27    H13  C15  C9   O1     66.40  30.0  3
 E3R  Var_28    H14  C15  C9   O1    -54.29  30.0  3
 E3R  Var_29    C21  C18  C17  C2    -60.05  30.0  3
 E3R  Var_30    H20  C19  C17  C2    -63.27  30.0  3
 E3R  Var_31    H21  C19  C17  C2    178.07  30.0  3
 E3R  Var_32    H22  C19  C17  C2     58.16  30.0  3
 E3R  Var_33    H23  C20  C17  C2     60.46  30.0  3
 E3R  Var_34    H24  C20  C17  C2    -60.17  30.0  3
 E3R  Var_35    H25  C20  C17  C2    179.97  30.0  3
 E3R  Var_36    H18  C18  C17  C2    177.39  30.0  3
 E3R  Var_37    H19  C18  C17  C2     63.18  30.0  3
 E3R  Var_38    H15  C16  C9   C15  -174.98  30.0  3
 E3R  Var_39    H16  C16  C9   C15    64.50  30.0  3
 E3R  Var_40    H17  C16  C9   C15   -54.08  30.0  3
 E3R  Var_41    H12  C15  C9   C16   -55.78  30.0  3
 E3R  Var_42    H13  C15  C9   C16  -176.09  30.0  3
 E3R  Var_43    H14  C15  C9   C16    63.22  30.0  3
 E3R  Var_44    C23  C24  C25  N1     16.33  30.0  3
 E3R  Var_45    C22  C21  C18  C17   178.43  30.0  3
 E3R  Var_46    C23  C22  C21  C18   179.93  30.0  3
 E3R  Var_47    C21  C18  C17  C19    64.16  30.0  3
 E3R  Var_48    C21  C18  C17  C20  -178.74  30.0  3
 E3R  Var_49    C24  C23  C22  C21  -177.02  30.0  3
 E3R  Var_50    C25  C24  C23  C22   -61.66  30.0  3
 E3R  Var_51    H32  C24  C25  N1    138.88  30.0  3
 E3R  Var_52    H33  C24  C25  N1   -105.95  30.0  3
 E3R  Var_53    H26  C21  C18  C17    56.85  30.0  3
 E3R  Var_54    H27  C21  C18  C17   -60.17  30.0  3
 E3R  Var_55    H20  C19  C17  C18   173.89  30.0  3
 E3R  Var_56    H21  C19  C17  C18    55.23  30.0  3
 E3R  Var_57    H22  C19  C17  C18   -64.68  30.0  3
 E3R  Var_58    H23  C20  C17  C18  -179.98  30.0  3
 E3R  Var_59    H24  C20  C17  C18    59.39  30.0  3
 E3R  Var_60    H25  C20  C17  C18   -60.47  30.0  3
 E3R  Var_61    H28  C22  C21  C18    58.05  30.0  3
 E3R  Var_62    H29  C22  C21  C18   -57.79  30.0  3
 E3R  Var_63    H23  C20  C17  C19   -61.64  30.0  3
 E3R  Var_64    H24  C20  C17  C19   177.73  30.0  3
 E3R  Var_65    H25  C20  C17  C19    57.86  30.0  3
 E3R  Var_66    H18  C18  C17  C19   -58.40  30.0  3
 E3R  Var_67    H19  C18  C17  C19  -172.61  30.0  3
 E3R  Var_68    H20  C19  C17  C20    56.51  30.0  3
 E3R  Var_69    H21  C19  C17  C20   -62.15  30.0  3
 E3R  Var_70    H22  C19  C17  C20   177.93  30.0  3
 E3R  Var_71    H18  C18  C17  C20    58.70  30.0  3
 E3R  Var_72    H19  C18  C17  C20   -55.51  30.0  3
 E3R  Var_73    H30  C23  C22  C21    59.91  30.0  3
 E3R  Var_74    H31  C23  C22  C21   -57.24  30.0  3
 E3R  Var_75    H18  C18  C21  C22   -59.73  30.0  1
 E3R  Var_76    H19  C18  C21  C22    54.99  30.0  1
 E3R  Var_77    H32  C24  C23  C22   177.45  30.0  3
 E3R  Var_78    H33  C24  C23  C22    59.01  30.0  3
 E3R  Var_79    H26  C21  C22  C23   -58.02  30.0  2
 E3R  Var_80    H27  C21  C22  C23    57.68  30.0  2
 E3R  Var_81    H28  C22  C23  C24   -55.04  30.0  1
 E3R  Var_82    H29  C22  C23  C24    61.08  30.0  1
 E3R  Var_83    H30  C23  C24  C25    61.87  30.0  2
 E3R  Var_84    H31  C23  C24  C25   176.98  30.0  2

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
 E3R  chir_01  C11  C14  C10  C12  negativ
 E3R  chir_02  C7   C8   C5   C10  positiv
 E3R  chir_03  C8   C7   C13  C9   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
 E3R  plan-1  C1   0.020
 E3R  plan-1  C2   0.020
 E3R  plan-1  C3   0.020
 E3R  plan-1  C4   0.020
 E3R  plan-1  C5   0.020
 E3R  plan-1  C17  0.020
 E3R  plan-1  C6   0.020
 E3R  plan-1  C7   0.020
 E3R  plan-1  O1   0.020
 E3R  plan-1  O3   0.020
 E3R  plan-1  H1   0.020
 E3R  plan-1  H2   0.020

