# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 18:27:27 2022
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-(4-phenoxyphenoxy)-5-[(3R)-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCC[C@@H](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O
#
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
 2IE  2IE  "2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide"  ligand  60  33  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2IE
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
 2IE  C2   C  CR6   0   0.517  -17.4776   6.6920   3.4438
 2IE  C3   C  CR6   0  -0.196  -17.4088   6.4043   2.0700
 2IE  C8   C  C     0   0.511  -18.4051   5.6425   1.2406
 2IE  C11  C  CR6   0   0.367  -18.5841   6.4320   5.5099
 2IE  C12  C  CR16  0  -0.292  -18.0008   5.4761   6.3227
 2IE  C13  C  CR16  0  -0.334  -18.0961   5.6005   7.7002
 2IE  C14  C  CR6   0   0.338  -18.7619   6.6862   8.2513
 2IE  C15  C  CR16  0  -0.316  -19.3421   7.6460   7.4305
 2IE  C16  C  CR16  0  -0.296  -19.2537   7.5145   6.0533
 2IE  O17  O  O2    0  -0.507  -18.7689   6.7990   9.6122
 2IE  C19  C  CR16  0  -0.322  -21.1702   6.6511   9.8510
 2IE  C20  C  CR16  0  -0.245  -22.2962   6.9705  10.5977
 2IE  C21  C  CR16  0  -0.265  -22.1896   7.7342  11.7523
 2IE  C22  C  CR16  0  -0.246  -20.9398   8.1801  12.1614
 2IE  C24  C  CH1   0  -0.358  -14.0798   8.1429   1.3768
 2IE  N26  N  NT    0  -0.454  -13.2878   9.6763  -0.3631
 2IE  C27  C  CH2   0  -0.327  -12.4876   8.6473  -1.0061
 2IE  C30  C  C     0   0.558  -12.8374  10.9164  -0.0477
 2IE  C32  C  CH2   0  -0.594  -11.4971  11.3365  -0.6242
 2IE  C33  C  CH3   0  -0.649  -11.1203  12.7648  -0.2731
 2IE  N1   N  N     0  -0.433  -16.5563   7.3602   4.0919
 2IE  C4   C  CR16  0  -0.214  -16.2861   6.8854   1.4095
 2IE  C5   C  CR6   0   0.102  -15.2952   7.6008   2.0732
 2IE  C6   C  CR16  0  -0.104  -15.4951   7.8019   3.4286
 2IE  O7   O  O2    0  -0.551  -18.5563   6.2714   4.1389
 2IE  O9   O  O     0  -0.475  -18.2445   5.5656   0.0296
 2IE  N10  N  NH2   0  -0.828  -19.4365   5.0580   1.8607
 2IE  C18  C  CR6   0   0.344  -19.9264   7.1117  10.2678
 2IE  C23  C  CR16  0  -0.330  -19.8065   7.8770  11.4206
 2IE  C25  C  CH2   0  -0.289  -14.4725   9.1456   0.2828
 2IE  C28  C  CH2   0  -0.435  -12.0161   7.6266   0.0220
 2IE  C29  C  CH2   0  -0.421  -13.2010   7.0386   0.7806
 2IE  O31  O  O     0  -0.494  -13.4845  11.6778   0.6580
 2IE  H1   H  HCR6  0   0.278  -17.4837   4.6299   5.8887
 2IE  H2   H  HCR6  0   0.276  -17.6485   4.8559   8.3458
 2IE  H3   H  HCR6  0   0.286  -19.8566   8.4992   7.8539
 2IE  H4   H  HCR6  0   0.278  -19.7035   8.2587   5.4087
 2IE  H6   H  HCR6  0   0.261  -23.2639   6.6116  10.2719
 2IE  H7   H  HCR6  0   0.255  -23.0721   7.9778  12.3286
 2IE  H8   H  HCR6  0   0.260  -20.8423   8.7769  13.0590
 2IE  H9   H  HCH1  0   0.255  -13.4862   8.6894   2.1187
 2IE  H10  H  HCH2  0   0.273  -11.6470   9.0850  -1.5373
 2IE  H11  H  HCH2  0   0.246  -13.1109   8.1545  -1.7588
 2IE  H12  H  HCH2  0   0.264  -11.5129  11.2129  -1.7105
 2IE  H14  H  HCH3  0   0.230  -10.1516  13.0066  -0.7093
 2IE  H15  H  HCH3  0   0.225  -11.8451  13.4809  -0.6581
 2IE  H17  H  HCR6  0   0.273  -16.1940   6.6846   0.3494
 2IE  H18  H  HCR6  0   0.269  -14.7628   8.3497   4.0133
 2IE  H19  H  HNH2  0   0.401  -20.1040   4.5426   1.3103
 2IE  H20  H  HNH2  0   0.419  -19.5813   5.1102   2.8533
 2IE  H21  H  HCR6  0   0.267  -18.8314   8.2281  11.7343
 2IE  H22  H  HCH2  0   0.268  -15.0620   9.9590   0.6977
 2IE  H23  H  HCH2  0   0.244  -15.0858   8.6488  -0.4765
 2IE  H24  H  HCH2  0   0.242  -11.4584   6.8337  -0.4804
 2IE  H25  H  HCH2  0   0.229  -11.3260   8.1122   0.7191
 2IE  H26  H  HCH2  0   0.226  -13.7983   6.4298   0.0936
 2IE  H27  H  HCH2  0   0.247  -12.8549   6.3720   1.5731
 2IE  H13  H  HCH2  0   0.264  -10.7242  10.6520  -0.2623
 2IE  H16  H  HCH3  0   0.226  -11.0443  12.9103   0.8035
 2IE  H5   H  HCR6  0   0.279  -21.2686   6.0462   8.9584

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
 2IE  C27  C28  single    1.524  0.020  1.524
 2IE  C27  N26  single    1.454  0.020  1.454
 2IE  C28  C29  single    1.525  0.020  1.525
 2IE  C32  C33  single    1.518  0.020  1.518
 2IE  C32  C30  single    1.518  0.020  1.518
 2IE  O9   C8   double    1.224  0.020  1.224
 2IE  C29  C24  single    1.532  0.020  1.532
 2IE  N26  C30  single    1.357  0.020  1.357
 2IE  N26  C25  single    1.450  0.020  1.450
 2IE  C30  O31  double    1.223  0.020  1.223
 2IE  C25  C24  single    1.535  0.020  1.535
 2IE  C8   N10  single    1.338  0.020  1.338
 2IE  C8   C3   single    1.504  0.020  1.504
 2IE  C4   C3   aromatic  1.389  0.020  1.389
 2IE  C4   C5   aromatic  1.391  0.020  1.391
 2IE  C24  C5   single    1.502  0.020  1.502
 2IE  C3   C2   aromatic  1.405  0.020  1.405
 2IE  C5   C6   aromatic  1.385  0.020  1.385
 2IE  C6   N1   aromatic  1.327  0.020  1.327
 2IE  C2   N1   aromatic  1.310  0.020  1.310
 2IE  C2   O7   single    1.350  0.020  1.350
 2IE  O7   C11  single    1.381  0.020  1.381
 2IE  C11  C16  aromatic  1.384  0.020  1.384
 2IE  C11  C12  aromatic  1.384  0.020  1.384
 2IE  C16  C15  aromatic  1.386  0.020  1.386
 2IE  C12  C13  aromatic  1.386  0.020  1.386
 2IE  C15  C14  aromatic  1.390  0.020  1.390
 2IE  C13  C14  aromatic  1.388  0.020  1.388
 2IE  C14  O17  single    1.366  0.020  1.366
 2IE  C19  C20  aromatic  1.388  0.020  1.388
 2IE  C19  C18  aromatic  1.390  0.020  1.390
 2IE  O17  C18  single    1.366  0.020  1.366
 2IE  C20  C21  aromatic  1.388  0.020  1.388
 2IE  C18  C23  aromatic  1.389  0.020  1.389
 2IE  C21  C22  aromatic  1.389  0.020  1.389
 2IE  C23  C22  aromatic  1.387  0.020  1.387
 2IE  C12  H1   single    0.930  0.020  1.080
 2IE  C13  H2   single    0.930  0.020  1.080
 2IE  C15  H3   single    0.930  0.020  1.080
 2IE  C16  H4   single    0.930  0.020  1.080
 2IE  C19  H5   single    0.930  0.020  1.080
 2IE  C20  H6   single    0.930  0.020  1.080
 2IE  C21  H7   single    0.930  0.020  1.080
 2IE  C22  H8   single    0.930  0.020  1.080
 2IE  C24  H9   single    0.970  0.020  1.090
 2IE  C27  H10  single    0.970  0.020  1.090
 2IE  C27  H11  single    0.970  0.020  1.090
 2IE  C32  H12  single    0.970  0.020  1.090
 2IE  C33  H14  single    0.970  0.020  1.090
 2IE  C33  H15  single    0.970  0.020  1.090
 2IE  C4   H17  single    0.930  0.020  1.080
 2IE  C6   H18  single    0.930  0.020  1.080
 2IE  N10  H19  single    0.860  0.020  1.020
 2IE  N10  H20  single    0.860  0.020  1.020
 2IE  C23  H21  single    0.930  0.020  1.080
 2IE  C25  H22  single    0.970  0.020  1.090
 2IE  C25  H23  single    0.970  0.020  1.090
 2IE  C28  H24  single    0.970  0.020  1.090
 2IE  C28  H25  single    0.970  0.020  1.090
 2IE  C29  H26  single    0.970  0.020  1.090
 2IE  C29  H27  single    0.970  0.020  1.090
 2IE  C32  H13  single    0.970  0.020  1.090
 2IE  C33  H16  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
 2IE  O7   C2   N1   117.78  3.000
 2IE  O7   C2   C3   118.59  3.000
 2IE  N1   C2   C3   123.63  3.000
 2IE  C4   C3   C8   116.67  3.000
 2IE  C4   C3   C2   115.70  3.000
 2IE  C8   C3   C2   127.63  3.000
 2IE  N10  C8   O9   122.16  3.000
 2IE  N10  C8   C3   118.46  3.000
 2IE  O9   C8   C3   119.38  3.000
 2IE  O7   C11  C16  119.38  3.000
 2IE  C16  C11  C12  120.90  3.000
 2IE  O7   C11  C12  119.64  3.000
 2IE  H1   C12  C13  120.09  3.000
 2IE  H1   C12  C11  120.39  3.000
 2IE  C13  C12  C11  119.52  3.000
 2IE  H2   C13  C14  119.98  3.000
 2IE  H2   C13  C12  120.16  3.000
 2IE  C14  C13  C12  119.85  3.000
 2IE  O17  C14  C15  121.96  3.000
 2IE  O17  C14  C13  117.57  3.000
 2IE  C15  C14  C13  120.40  3.000
 2IE  H3   C15  C16  119.58  3.000
 2IE  H3   C15  C14  120.78  3.000
 2IE  C16  C15  C14  119.64  3.000
 2IE  H4   C16  C15  119.99  3.000
 2IE  H4   C16  C11  120.33  3.000
 2IE  C15  C16  C11  119.68  3.000
 2IE  C18  O17  C14  120.09  3.000
 2IE  H5   C19  C18  120.90  3.000
 2IE  H5   C19  C20  119.88  3.000
 2IE  C18  C19  C20  119.22  3.000
 2IE  H6   C20  C21  120.09  3.000
 2IE  H6   C20  C19  119.14  3.000
 2IE  C21  C20  C19  120.77  3.000
 2IE  H7   C21  C22  120.33  3.000
 2IE  H7   C21  C20  120.28  3.000
 2IE  C22  C21  C20  119.39  3.000
 2IE  H8   C22  C23  119.32  3.000
 2IE  H8   C22  C21  120.16  3.000
 2IE  C23  C22  C21  120.51  3.000
 2IE  H9   C24  C29  108.18  3.000
 2IE  H9   C24  C25  107.18  3.000
 2IE  C29  C24  C25  109.89  3.000
 2IE  H9   C24  C5   107.72  3.000
 2IE  C25  C24  C5   111.04  3.000
 2IE  C29  C24  C5   112.61  3.000
 2IE  C25  N26  C30  120.16  3.000
 2IE  C25  N26  C27  112.81  3.000
 2IE  C30  N26  C27  124.56  3.000
 2IE  H11  C27  H10  106.61  3.000
 2IE  H11  C27  C28  109.80  3.000
 2IE  H10  C27  C28  111.13  3.000
 2IE  H11  C27  N26  108.02  3.000
 2IE  H10  C27  N26  110.92  3.000
 2IE  C28  C27  N26  110.25  3.000
 2IE  O31  C30  C32  120.92  3.000
 2IE  O31  C30  N26  121.83  3.000
 2IE  C32  C30  N26  117.24  3.000
 2IE  H13  C32  H12  105.55  3.000
 2IE  H13  C32  C33  109.67  3.000
 2IE  H12  C32  C33  109.86  3.000
 2IE  H13  C32  C30  108.96  3.000
 2IE  H12  C32  C30  109.47  3.000
 2IE  C33  C32  C30  113.05  3.000
 2IE  H16  C33  H15  107.94  3.000
 2IE  H16  C33  H14  107.70  3.000
 2IE  H15  C33  H14  107.70  3.000
 2IE  H16  C33  C32  111.82  3.000
 2IE  H15  C33  C32  111.81  3.000
 2IE  H14  C33  C32  109.68  3.000
 2IE  C6   N1   C2   119.01  3.000
 2IE  H17  C4   C5   120.13  3.000
 2IE  H17  C4   C3   118.05  3.000
 2IE  C5   C4   C3   121.82  3.000
 2IE  C6   C5   C4   116.04  3.000
 2IE  C6   C5   C24  121.21  3.000
 2IE  C4   C5   C24  122.75  3.000
 2IE  H18  C6   C5   120.21  3.000
 2IE  H18  C6   N1   115.99  3.000
 2IE  C5   C6   N1   123.80  3.000
 2IE  C11  O7   C2   119.41  3.000
 2IE  H20  N10  H19  118.11  3.000
 2IE  H20  N10  C8   123.12  3.000
 2IE  H19  N10  C8   118.77  3.000
 2IE  C23  C18  C19  120.57  3.000
 2IE  C23  C18  O17  116.82  3.000
 2IE  C19  C18  O17  122.56  3.000
 2IE  H21  C23  C18  119.79  3.000
 2IE  H21  C23  C22  120.67  3.000
 2IE  C18  C23  C22  119.54  3.000
 2IE  H23  C25  H22  107.48  3.000
 2IE  H23  C25  N26  108.34  3.000
 2IE  H22  C25  N26  109.83  3.000
 2IE  H23  C25  C24  109.94  3.000
 2IE  H22  C25  C24  110.83  3.000
 2IE  N26  C25  C24  110.34  3.000
 2IE  H25  C28  H24  107.05  3.000
 2IE  H25  C28  C29  110.13  3.000
 2IE  H24  C28  C29  110.23  3.000
 2IE  H25  C28  C27  109.13  3.000
 2IE  H24  C28  C27  109.52  3.000
 2IE  C29  C28  C27  110.71  3.000
 2IE  H27  C29  H26  106.79  3.000
 2IE  H27  C29  C28  110.50  3.000
 2IE  H26  C29  C28  109.03  3.000
 2IE  H27  C29  C24  109.85  3.000
 2IE  H26  C29  C24  109.39  3.000
 2IE  C28  C29  C24  111.18  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
 2IE  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 2IE  CONST_02  C5   C6   N1   C2      0.00   0.0  0
 2IE  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 2IE  CONST_04  C6   N1   C2   C3      0.00   0.0  0
 2IE  CONST_05  C14  C15  C16  C11     0.00   0.0  0
 2IE  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 2IE  CONST_07  C15  C16  C11  C12     0.00   0.0  0
 2IE  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 2IE  CONST_09  C16  C11  C12  C13     0.00   0.0  0
 2IE  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 2IE  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 2IE  CONST_12  C22  C23  C18  C19     0.00   0.0  0
 2IE  CONST_13  C23  C18  C19  C20     0.00   0.0  0
 2IE  CONST_14  C23  C22  C21  C20     0.00   0.0  0
 2IE  CONST_15  C18  C19  C20  C21     0.00   0.0  0
 2IE  CONST_16  C18  C23  C22  C21     0.00   0.0  0
 2IE  CONST_17  C4   C5   C6   N1      0.00   0.0  0
 2IE  CONST_18  C4   C3   C2   N1      0.00   0.0  0
 2IE  CONST_19  C24  C5   C4   C3    180.00   0.0  0
 2IE  CONST_20  N1   C6   C5   C24   180.00   0.0  0
 2IE  CONST_21  C5   C4   C3   C8    180.00   0.0  0
 2IE  CONST_22  N1   C2   C3   C8    180.00   0.0  0
 2IE  CONST_23  O17  C14  C13  C12   180.00   0.0  0
 2IE  CONST_24  O7   C11  C12  C13   180.00   0.0  0
 2IE  CONST_25  O7   C11  C16  C15   180.00   0.0  0
 2IE  CONST_26  O17  C14  C15  C16   180.00   0.0  0
 2IE  CONST_27  C20  C19  C18  O17   180.00   0.0  0
 2IE  CONST_28  C22  C23  C18  O17   180.00   0.0  0
 2IE  CONST_29  O7   C2   C3   C4    180.00   0.0  0
 2IE  CONST_30  O7   C2   N1   C6    180.00   0.0  0
 2IE  CONST_31  H17  C4   C3   C2    180.00   0.0  0
 2IE  CONST_32  H18  C6   N1   C2    180.00   0.0  0
 2IE  CONST_33  H3   C15  C16  C11   180.00   0.0  0
 2IE  CONST_34  H2   C13  C12  C11   180.00   0.0  0
 2IE  CONST_35  H4   C16  C11  C12   180.00   0.0  0
 2IE  CONST_36  H3   C15  C14  C13   180.00   0.0  0
 2IE  CONST_37  H4   C16  C15  C14   180.00   0.0  0
 2IE  CONST_38  H1   C12  C13  C14   180.00   0.0  0
 2IE  CONST_39  H2   C13  C14  C15   180.00   0.0  0
 2IE  CONST_40  H1   C12  C11  C16   180.00   0.0  0
 2IE  CONST_41  H7   C21  C20  C19   180.00   0.0  0
 2IE  CONST_42  H21  C23  C18  C19   180.00   0.0  0
 2IE  CONST_43  H8   C22  C21  C20   180.00   0.0  0
 2IE  CONST_44  H5   C19  C20  C21   180.00   0.0  0
 2IE  CONST_45  H21  C23  C22  C21   180.00   0.0  0
 2IE  CONST_46  H6   C20  C21  C22   180.00   0.0  0
 2IE  CONST_47  H17  C4   C5   C24     0.00   0.0  0
 2IE  CONST_48  H18  C6   C5   C24     0.00   0.0  0
 2IE  CONST_49  H18  C6   C5   C4    180.00   0.0  0
 2IE  CONST_50  H17  C4   C5   C6    180.00   0.0  0
 2IE  CONST_51  H6   C20  C19  C18   180.00   0.0  0
 2IE  CONST_52  H8   C22  C23  C18   180.00   0.0  0
 2IE  CONST_53  H5   C19  C18  C23   180.00   0.0  0
 2IE  CONST_54  H7   C21  C22  C23   180.00   0.0  0
 2IE  CONST_55  C32  C30  N26  C27     0.00   0.0  0
 2IE  CONST_56  O31  C30  N26  C27   180.00   0.0  0
 2IE  CONST_57  C25  N26  C30  C32   180.00   0.0  0
 2IE  CONST_58  O31  C30  N26  C25     0.00   0.0  0
 2IE  CONST_59  H19  N10  C8   C3    180.00   0.0  0
 2IE  CONST_60  H20  N10  C8   C3      0.00   0.0  0
 2IE  CONST_61  H19  N10  C8   O9      0.00   0.0  0
 2IE  CONST_62  H20  N10  C8   O9    180.00   0.0  0
 2IE  Var_01    C27  C28  C29  C24   -52.94  30.0  1
 2IE  Var_02    C27  N26  C25  C24    60.72  30.0  1
 2IE  Var_03    C29  C28  C27  N26    55.48  30.0  1
 2IE  Var_04    C28  C27  N26  C25   -60.39  30.0  1
 2IE  Var_05    C16  C11  O7   C2     97.88  30.0  2
 2IE  Var_06    C12  C11  O7   C2    -85.31  30.0  2
 2IE  Var_07    C11  O7   C2   C3    173.89  30.0  2
 2IE  Var_08    N1   C2   O7   C11    -6.75  30.0  2
 2IE  Var_09    C18  O17  C14  C13  -135.17  30.0  2
 2IE  Var_10    C19  C18  O17  C14    35.82  30.0  2
 2IE  Var_11    C23  C18  O17  C14  -146.79  30.0  2
 2IE  Var_12    C18  O17  C14  C15    47.73  30.0  2
 2IE  Var_13    C30  N26  C25  C24  -102.24  30.0  1
 2IE  Var_14    C28  C27  N26  C30   101.68  30.0  1
 2IE  Var_15    H24  C28  C29  C24  -174.27  30.0  1
 2IE  Var_16    H25  C28  C29  C24    67.83  30.0  1
 2IE  Var_17    H24  C28  C27  N26   177.23  30.0  1
 2IE  Var_18    H25  C28  C27  N26   -65.89  30.0  1
 2IE  Var_19    H26  C29  C28  C27    67.74  30.0  1
 2IE  Var_20    H27  C29  C28  C27  -175.19  30.0  1
 2IE  Var_21    H22  C25  N26  C27  -176.82  30.0  1
 2IE  Var_22    H23  C25  N26  C27   -59.69  30.0  1
 2IE  Var_23    H10  C27  N26  C25   176.08  30.0  1
 2IE  Var_24    H11  C27  N26  C25    59.58  30.0  1
 2IE  Var_25    H10  C27  C28  C29   178.89  30.0  1
 2IE  Var_26    H11  C27  C28  C29   -63.42  30.0  1
 2IE  Var_27    O9   C8   C3   C2    174.49  30.0  2
 2IE  Var_28    N10  C8   C3   C2     -6.12  30.0  2
 2IE  Var_29    O9   C8   C3   C4     -5.44  30.0  2
 2IE  Var_30    N10  C8   C3   C4    173.95  30.0  2
 2IE  Var_31    H10  C27  N26  C30   -21.85  30.0  1
 2IE  Var_32    H11  C27  N26  C30  -138.34  30.0  1
 2IE  Var_33    H22  C25  N26  C30    20.22  30.0  1
 2IE  Var_34    H23  C25  N26  C30   137.36  30.0  1
 2IE  Var_35    C33  C32  C30  N26   176.90  30.0  2
 2IE  Var_36    H12  C32  C30  N26    54.09  30.0  2
 2IE  Var_37    H13  C32  C30  N26   -60.88  30.0  2
 2IE  Var_38    O31  C30  C32  C33    -2.24  30.0  3
 2IE  Var_39    H14  C33  C32  C30   179.78  30.0  3
 2IE  Var_40    H15  C33  C32  C30   -60.80  30.0  3
 2IE  Var_41    H16  C33  C32  C30    60.37  30.0  3
 2IE  Var_42    H12  C32  C30  O31  -125.06  30.0  2
 2IE  Var_43    H13  C32  C30  O31   119.97  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
 2IE  chir_01  C24  C29  C25  C5  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
 2IE  plan-1  C11  0.020
 2IE  plan-1  C12  0.020
 2IE  plan-1  C13  0.020
 2IE  plan-1  C14  0.020
 2IE  plan-1  C15  0.020
 2IE  plan-1  C16  0.020
 2IE  plan-1  O17  0.020
 2IE  plan-1  O7   0.020
 2IE  plan-1  H1   0.020
 2IE  plan-1  H2   0.020
 2IE  plan-1  H3   0.020
 2IE  plan-1  H4   0.020
 2IE  plan-2  O17  0.020
 2IE  plan-2  C19  0.020
 2IE  plan-2  C20  0.020
 2IE  plan-2  C21  0.020
 2IE  plan-2  C22  0.020
 2IE  plan-2  C18  0.020
 2IE  plan-2  C23  0.020
 2IE  plan-2  H6   0.020
 2IE  plan-2  H7   0.020
 2IE  plan-2  H8   0.020
 2IE  plan-2  H21  0.020
 2IE  plan-2  H5   0.020
 2IE  plan-3  C2   0.020
 2IE  plan-3  C3   0.020
 2IE  plan-3  C8   0.020
 2IE  plan-3  C24  0.020
 2IE  plan-3  N1   0.020
 2IE  plan-3  C4   0.020
 2IE  plan-3  C5   0.020
 2IE  plan-3  C6   0.020
 2IE  plan-3  O7   0.020
 2IE  plan-3  H17  0.020
 2IE  plan-3  H18  0.020
 2IE  plan-4  N26  0.020
 2IE  plan-4  C27  0.020
 2IE  plan-4  C30  0.020
 2IE  plan-4  C32  0.020
 2IE  plan-4  C25  0.020
 2IE  plan-4  O31  0.020
 2IE  plan-5  C3   0.020
 2IE  plan-5  C8   0.020
 2IE  plan-5  O9   0.020
 2IE  plan-5  N10  0.020
 2IE  plan-5  H19  0.020
 2IE  plan-5  H20  0.020

