# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 05:18:23 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)[S@](C)(=N)=O)c4ccnc5[nH]ccc45
#
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
 E9F  E9F  "4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine"
  ligand  53  29  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E9F
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
 E9F  C10  C  CR16  0  -0.143  -127.0542  -172.2111  112.4579
 E9F  C15  C  C     0  -0.320  -125.2980  -171.3640  113.9632
 E9F  C17  C  CR6   0   0.268  -129.7597  -171.7807  115.4461
 E9F  C20  C  CR16  0  -0.080  -133.2784  -173.1070  115.8015
 E9F  C22  C  CR56  0   0.466  -133.0429  -172.4414  113.6854
 E9F  C24  C  CR15  0  -0.477  -131.2702  -171.5158  112.5892
 E9F  C28  C  CH3   0  -0.759  -126.2551  -168.1970  117.2979
 E9F  C03  C  CT    0  -0.297  -127.5825  -170.4941  118.2089
 E9F  C04  C  CH2   0  -0.453  -126.4806  -171.2076  118.9199
 E9F  C05  C  CH2   0  -0.457  -127.8674  -171.2475  119.4713
 E9F  C06  C  CR6   0   0.319  -128.0768  -170.9917  116.8959
 E9F  C08  C  CR6   0   0.643  -127.6152  -171.4961  114.7308
 E9F  C11  C  CH3   0  -0.659  -126.7958  -173.7138  112.5210
 E9F  C12  C  C     0  -0.179  -126.2888  -171.5275  111.3330
 E9F  C14  C  C     0  -0.189  -124.6338  -170.7554  112.7432
 E9F  C18  C  CR6   0   0.124  -131.1448  -172.1806  115.1313
 E9F  C19  C  CR16  0  -0.417  -131.9692  -172.7306  116.1062
 E9F  C23  C  CR56  0   0.010  -131.6945  -172.0298  113.8509
 E9F  C25  C  CR15  0   0.009  -132.3345  -171.6355  111.7425
 E9F  C27  C  CR16  0  -0.395  -129.4074  -171.3314  116.7160
 E9F  N01  N  N     0  -0.852  -127.1513  -168.2183  119.7381
 E9F  N07  N  N     0  -0.476  -127.1838  -171.0724  115.9243
 E9F  N09  N  NR6   0  -0.516  -126.7175  -171.5520  113.7177
 E9F  N16  N  N     0  -0.494  -128.8731  -171.8609  114.4661
 E9F  N21  N  N     0  -0.418  -133.8312  -172.9677  114.6060
 E9F  N26  N  NR15  0  -0.664  -133.3956  -172.1922  112.3962
 E9F  O13  O  O     0  -0.475  -124.9025  -171.4944  111.5751
 E9F  O29  O  OS    0  -0.675  -128.8782  -168.2639  117.7659
 E9F  S02  S  S     0   1.054  -127.5967  -168.6933  118.3495
 E9F  H1   H  HCR6  0   0.279  -128.1130  -172.0474  112.2643
 E9F  H2   H  H     0   0.236  -124.8207  -172.3182  114.2154
 E9F  H3   H  H     0   0.272  -125.1574  -170.6990  114.8112
 E9F  H4   H  HCR6  0   0.258  -133.9006  -173.5435  116.5741
 E9F  H5   H  HCR5  0   0.256  -130.3062  -171.1124  112.3339
 E9F  H6   H  HCH3  0   0.292  -125.3287  -168.6361  117.6574
 E9F  H7   H  HCH3  0   0.293  -126.4605  -168.5255  116.2828
 E9F  H8   H  HCH3  0   0.304  -126.2010  -167.1108  117.3416
 E9F  H9   H  HCH2  0   0.277  -126.0865  -172.0895  118.4322
 E9F  H10  H  HCH2  0   0.276  -125.7452  -170.6097  119.4440
 E9F  H11  H  HCH2  0   0.274  -128.0728  -170.6917  120.3773
 E9F  H12  H  HCH2  0   0.282  -128.4436  -172.1580  119.3679
 E9F  H13  H  HCH3  0   0.236  -127.3754  -174.1700  113.3238
 E9F  H14  H  HCH3  0   0.233  -127.0938  -174.1872  111.5848
 E9F  H15  H  HCH3  0   0.230  -125.7434  -173.9435  112.6886
 E9F  H16  H  H     0   0.216  -126.6773  -170.5075  111.1992
 E9F  H17  H  H     0   0.239  -126.4491  -172.0713  110.4005
 E9F  H18  H  H     0   0.242  -123.5525  -170.7421  112.8869
 E9F  H19  H  H     0   0.206  -124.9728  -169.7163  112.6244
 E9F  H20  H  HCR6  0   0.264  -131.6050  -172.8976  117.1108
 E9F  H21  H  HCR5  0   0.289  -132.4153  -171.3634  110.7024
 E9F  H22  H  HCR6  0   0.274  -130.1219  -171.2408  117.5200
 E9F  H23  H  H     0   0.363  -127.8670  -168.3897  120.4386
 E9F  H25  H  HNR5  0   0.411  -134.2987  -172.3833  111.9929

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
 E9F  C12  O13  single    1.408  0.020  1.408
 E9F  C12  C10  single    1.523  0.020  1.523
 E9F  C25  N26  aromatic  1.365  0.020  1.365
 E9F  C25  C24  aromatic  1.365  0.020  1.365
 E9F  O13  C14  single    1.408  0.020  1.408
 E9F  C11  C10  single    1.526  0.020  1.526
 E9F  C10  N09  single    1.461  0.020  1.461
 E9F  N26  C22  aromatic  1.360  0.020  1.360
 E9F  C24  C23  aromatic  1.427  0.020  1.427
 E9F  C14  C15  single    1.517  0.020  1.517
 E9F  C22  C23  aromatic  1.419  0.020  1.419
 E9F  C22  N21  aromatic  1.321  0.020  1.321
 E9F  N09  C15  single    1.453  0.020  1.453
 E9F  N09  C08  single    1.355  0.020  1.355
 E9F  C23  C18  aromatic  1.402  0.020  1.402
 E9F  N16  C08  aromatic  1.336  0.020  1.336
 E9F  N16  C17  aromatic  1.324  0.020  1.324
 E9F  N21  C20  aromatic  1.324  0.020  1.324
 E9F  C08  N07  aromatic  1.338  0.020  1.338
 E9F  C18  C17  single    1.476  0.020  1.476
 E9F  C18  C19  aromatic  1.390  0.020  1.390
 E9F  C17  C27  aromatic  1.392  0.020  1.392
 E9F  N07  C06  aromatic  1.322  0.020  1.322
 E9F  C20  C19  aromatic  1.396  0.020  1.396
 E9F  C27  C06  aromatic  1.385  0.020  1.385
 E9F  C06  C03  single    1.489  0.020  1.489
 E9F  O29  S02  double    1.472  0.020  1.472
 E9F  C28  S02  single    1.775  0.020  1.775
 E9F  S02  C03  single    1.806  0.020  1.806
 E9F  S02  N01  double    1.534  0.020  1.534
 E9F  C03  C04  single    1.493  0.020  1.493
 E9F  C03  C05  single    1.498  0.020  1.498
 E9F  C04  C05  single    1.493  0.020  1.493
 E9F  C10  H1   single    0.970  0.020  1.090
 E9F  C15  H2   single    0.970  0.020  1.090
 E9F  C15  H3   single    0.970  0.020  1.090
 E9F  C20  H4   single    0.930  0.020  1.080
 E9F  C24  H5   single    0.930  0.020  1.080
 E9F  C28  H6   single    0.970  0.020  1.090
 E9F  C28  H7   single    0.970  0.020  1.090
 E9F  C28  H8   single    0.970  0.020  1.090
 E9F  C04  H9   single    0.970  0.020  1.090
 E9F  C04  H10  single    0.970  0.020  1.090
 E9F  C05  H11  single    0.970  0.020  1.090
 E9F  C05  H12  single    0.970  0.020  1.090
 E9F  C11  H13  single    0.970  0.020  1.090
 E9F  C11  H14  single    0.970  0.020  1.090
 E9F  C11  H15  single    0.970  0.020  1.090
 E9F  C12  H16  single    0.970  0.020  1.090
 E9F  C12  H17  single    0.970  0.020  1.090
 E9F  C14  H18  single    0.970  0.020  1.090
 E9F  C14  H19  single    0.970  0.020  1.090
 E9F  C19  H20  single    0.930  0.020  1.080
 E9F  C25  H21  single    0.930  0.020  1.080
 E9F  C27  H22  single    0.930  0.020  1.080
 E9F  N01  H23  single    0.890  0.020  1.040
 E9F  N26  H25  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
 E9F  H1   C10  N09  108.03  3.000
 E9F  H1   C10  C12  106.86  3.000
 E9F  N09  C10  C12  108.58  3.000
 E9F  H1   C10  C11  108.67  3.000
 E9F  N09  C10  C11  111.68  3.000
 E9F  C12  C10  C11  112.80  3.000
 E9F  H3   C15  H2   107.26  3.000
 E9F  H3   C15  N09  109.72  3.000
 E9F  H2   C15  N09  110.59  3.000
 E9F  H3   C15  C14  109.00  3.000
 E9F  H2   C15  C14  110.10  3.000
 E9F  N09  C15  C14  110.11  3.000
 E9F  N16  C17  C27  121.68  3.000
 E9F  C27  C17  C18  121.30  3.000
 E9F  N16  C17  C18  117.02  3.000
 E9F  H4   C20  N21  116.50  3.000
 E9F  H4   C20  C19  119.43  3.000
 E9F  N21  C20  C19  124.07  3.000
 E9F  N26  C22  N21  125.37  3.000
 E9F  N21  C22  C23  126.94  3.000
 E9F  N26  C22  C23  107.69  3.000
 E9F  H5   C24  C25  125.75  3.000
 E9F  H5   C24  C23  127.69  3.000
 E9F  C25  C24  C23  106.56  3.000
 E9F  H8   C28  H7   110.40  3.000
 E9F  H8   C28  H6   110.34  3.000
 E9F  H7   C28  H6   110.38  3.000
 E9F  H8   C28  S02  107.02  3.000
 E9F  H7   C28  S02  109.03  3.000
 E9F  H6   C28  S02  109.60  3.000
 E9F  S02  C03  C06  113.54  3.000
 E9F  S02  C03  C05  115.75  3.000
 E9F  C06  C03  C05  120.81  3.000
 E9F  C05  C03  C04   59.90  3.000
 E9F  S02  C03  C04  116.44  3.000
 E9F  C06  C03  C04  120.36  3.000
 E9F  H10  C04  H9   114.88  3.000
 E9F  H10  C04  C05  117.82  3.000
 E9F  H9   C04  C05  118.88  3.000
 E9F  H10  C04  C03  117.89  3.000
 E9F  H9   C04  C03  116.34  3.000
 E9F  C05  C04  C03   60.20  3.000
 E9F  H12  C05  H11  114.25  3.000
 E9F  H12  C05  C04  118.80  3.000
 E9F  H11  C05  C04  118.14  3.000
 E9F  H12  C05  C03  116.36  3.000
 E9F  H11  C05  C03  118.90  3.000
 E9F  C04  C05  C03   59.90  3.000
 E9F  N07  C06  C27  122.58  3.000
 E9F  C27  C06  C03  121.04  3.000
 E9F  N07  C06  C03  116.38  3.000
 E9F  N16  C08  N09  117.67  3.000
 E9F  N16  C08  N07  124.52  3.000
 E9F  N09  C08  N07  117.81  3.000
 E9F  H15  C11  H14  107.72  3.000
 E9F  H15  C11  H13  108.17  3.000
 E9F  H14  C11  H13  107.77  3.000
 E9F  H15  C11  C10  112.17  3.000
 E9F  H14  C11  C10  110.22  3.000
 E9F  H13  C11  C10  110.64  3.000
 E9F  H17  C12  H16  107.84  3.000
 E9F  H17  C12  O13  107.66  3.000
 E9F  H16  C12  O13  110.31  3.000
 E9F  H17  C12  C10  109.49  3.000
 E9F  H16  C12  C10  109.19  3.000
 E9F  O13  C12  C10  112.24  3.000
 E9F  H19  C14  H18  107.96  3.000
 E9F  H19  C14  O13  110.34  3.000
 E9F  H18  C14  O13  107.75  3.000
 E9F  H19  C14  C15  109.35  3.000
 E9F  H18  C14  C15  109.45  3.000
 E9F  O13  C14  C15  111.91  3.000
 E9F  C23  C18  C19  116.78  3.000
 E9F  C19  C18  C17  120.95  3.000
 E9F  C23  C18  C17  122.27  3.000
 E9F  H20  C19  C18  120.84  3.000
 E9F  H20  C19  C20  118.49  3.000
 E9F  C18  C19  C20  120.65  3.000
 E9F  C18  C23  C24  136.87  3.000
 E9F  C18  C23  C22  116.61  3.000
 E9F  C24  C23  C22  106.49  3.000
 E9F  H21  C25  N26  120.44  3.000
 E9F  H21  C25  C24  129.39  3.000
 E9F  N26  C25  C24  110.17  3.000
 E9F  H22  C27  C06  121.24  3.000
 E9F  H22  C27  C17  122.62  3.000
 E9F  C06  C27  C17  116.15  3.000
 E9F  H23  N01  S02  111.56  3.000
 E9F  C08  N07  C06  117.20  3.000
 E9F  C08  N09  C15  121.05  3.000
 E9F  C08  N09  C10  120.71  3.000
 E9F  C15  N09  C10  115.42  3.000
 E9F  C08  N16  C17  117.86  3.000
 E9F  C22  N21  C20  114.94  3.000
 E9F  H25  N26  C25  125.63  3.000
 E9F  H25  N26  C22  125.27  3.000
 E9F  C25  N26  C22  109.10  3.000
 E9F  C14  O13  C12  110.06  3.000
 E9F  O29  S02  N01  121.43  3.000
 E9F  N01  S02  C03  112.15  3.000
 E9F  O29  S02  C03  105.47  3.000
 E9F  N01  S02  C28  103.31  3.000
 E9F  C03  S02  C28  103.10  3.000
 E9F  O29  S02  C28  109.96  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
 E9F  CONST_01  N07  C08  N16  C17     0.00   0.0  0
 E9F  CONST_02  C24  C23  C18  C17     0.00   0.0  0
 E9F  CONST_03  C22  C23  C18  C17   180.00   0.0  0
 E9F  CONST_04  C20  C19  C18  C17   180.00   0.0  0
 E9F  CONST_05  N07  C06  C27  C17     0.00   0.0  0
 E9F  CONST_06  N26  C22  N21  C20   180.00   0.0  0
 E9F  CONST_07  C23  C22  N21  C20     0.00   0.0  0
 E9F  CONST_08  C23  C18  C19  C20     0.00   0.0  0
 E9F  CONST_09  C24  C25  N26  C22     0.00   0.0  0
 E9F  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 E9F  CONST_11  C19  C18  C23  C22     0.00   0.0  0
 E9F  CONST_12  C19  C20  N21  C22     0.00   0.0  0
 E9F  CONST_13  N26  C22  C23  C24     0.00   0.0  0
 E9F  CONST_14  N21  C22  C23  C24   180.00   0.0  0
 E9F  CONST_15  C19  C18  C23  C24   180.00   0.0  0
 E9F  CONST_16  N16  C08  N07  C06     0.00   0.0  0
 E9F  CONST_17  N16  C17  C27  C06     0.00   0.0  0
 E9F  CONST_18  C18  C17  C27  C06   180.00   0.0  0
 E9F  CONST_19  C18  C17  N16  C08   180.00   0.0  0
 E9F  CONST_20  C27  C17  N16  C08     0.00   0.0  0
 E9F  CONST_21  C27  C06  N07  C08     0.00   0.0  0
 E9F  CONST_22  C25  C24  C23  C18   180.00   0.0  0
 E9F  CONST_23  N26  C22  C23  C18   180.00   0.0  0
 E9F  CONST_24  N21  C22  C23  C18     0.00   0.0  0
 E9F  CONST_25  N21  C20  C19  C18     0.00   0.0  0
 E9F  CONST_28  N26  C25  C24  C23     0.00   0.0  0
 E9F  CONST_29  C25  N26  C22  C23     0.00   0.0  0
 E9F  CONST_32  N21  C22  N26  C25   180.00   0.0  0
 E9F  CONST_33  N09  C08  N16  C17   180.00   0.0  0
 E9F  CONST_34  C03  C06  C27  C17   180.00   0.0  0
 E9F  CONST_35  C08  N07  C06  C03   180.00   0.0  0
 E9F  CONST_36  N09  C08  N07  C06   180.00   0.0  0
 E9F  CONST_37  H20  C19  C18  C17     0.00   0.0  0
 E9F  CONST_38  H21  C25  N26  C22   180.00   0.0  0
 E9F  CONST_39  H5   C24  C23  C22   180.00   0.0  0
 E9F  CONST_40  H4   C20  N21  C22   180.00   0.0  0
 E9F  CONST_41  H25  N26  C25  C24   180.00   0.0  0
 E9F  CONST_42  H22  C27  C06  C03     0.00   0.0  0
 E9F  CONST_43  H5   C24  C23  C18     0.00   0.0  0
 E9F  CONST_44  H22  C27  C17  C18     0.00   0.0  0
 E9F  CONST_45  H4   C20  C19  C18   180.00   0.0  0
 E9F  CONST_46  H21  C25  C24  C23   180.00   0.0  0
 E9F  CONST_47  H25  N26  C22  C23   180.00   0.0  0
 E9F  CONST_48  H20  C19  C18  C23   180.00   0.0  0
 E9F  CONST_49  H22  C27  C06  N07   180.00   0.0  0
 E9F  CONST_50  H22  C27  C17  N16   180.00   0.0  0
 E9F  CONST_51  H25  N26  C22  N21     0.00   0.0  0
 E9F  CONST_52  H20  C19  C20  N21   180.00   0.0  0
 E9F  CONST_53  H5   C24  C25  N26   180.00   0.0  0
 E9F  Var_01    C14  O13  C12  C10   -61.78  30.0  1
 E9F  Var_02    C14  C15  N09  C10    48.74  30.0  1
 E9F  Var_03    N16  C08  N09  C10   -10.76  30.0  2
 E9F  Var_04    N07  C08  N09  C10   169.63  30.0  2
 E9F  Var_05    C12  O13  C14  C15    60.41  30.0  1
 E9F  Var_06    N16  C08  N09  C15  -170.85  30.0  2
 E9F  Var_07    N07  C08  N09  C15     9.53  30.0  2
 E9F  Var_08    N07  C06  C03  C04   -58.65  30.0  2
 E9F  Var_09    C27  C06  C03  C04   122.12  30.0  2
 E9F  Var_10    C06  C03  C05  C04   109.54  30.0  1
 E9F  Var_11    N07  C06  C03  C05  -129.53  30.0  2
 E9F  Var_12    C27  C06  C03  C05    51.24  30.0  2
 E9F  Var_13    C14  C15  N09  C08  -150.16  30.0  1
 E9F  Var_14    O13  C14  C15  N09   -53.12  30.0  1
 E9F  Var_15    S02  C03  C05  C04  -106.96  30.0  1
 E9F  Var_16    S02  C03  C06  C27   -93.00  30.0  2
 E9F  Var_17    S02  C03  C06  N07    86.23  30.0  2
 E9F  Var_18    H2   C15  N09  C10   -73.17  30.0  1
 E9F  Var_19    H3   C15  N09  C10   168.71  30.0  1
 E9F  Var_20    H11  C05  C04  C03  -108.87  30.0  1
 E9F  Var_21    H12  C05  C04  C03   105.48  30.0  1
 E9F  Var_22    H9   C04  C05  C03  -105.55  30.0  1
 E9F  Var_23    H10  C04  C05  C03   107.89  30.0  1
 E9F  Var_24    H9   C04  C03  C06    -0.55  30.0  1
 E9F  Var_25    H10  C04  C03  C06   141.94  30.0  1
 E9F  Var_26    H11  C05  C03  C06  -142.84  30.0  1
 E9F  Var_27    H12  C05  C03  C06     0.02  30.0  1
 E9F  Var_28    H2   C15  N09  C08    87.93  30.0  1
 E9F  Var_29    H3   C15  N09  C08   -30.20  30.0  1
 E9F  Var_30    H18  C14  O13  C12  -179.22  30.0  1
 E9F  Var_31    H19  C14  O13  C12   -61.58  30.0  1
 E9F  Var_32    H16  C12  O13  C14    60.22  30.0  1
 E9F  Var_33    H17  C12  O13  C14   177.65  30.0  1
 E9F  Var_34    H18  C14  C15  N09  -172.49  30.0  1
 E9F  Var_35    H19  C14  C15  N09    69.44  30.0  1
 E9F  Var_36    H2   C15  C14  O13    69.08  30.0  1
 E9F  Var_37    H3   C15  C14  O13  -173.53  30.0  1
 E9F  Var_38    C06  C03  S02  C28   -72.50  30.0  3
 E9F  Var_39    C04  C03  S02  C28    73.83  30.0  3
 E9F  Var_40    C05  C03  S02  C28   141.37  30.0  3
 E9F  Var_41    O29  S02  C03  C04  -170.82  30.0  3
 E9F  Var_42    N01  S02  C03  C04   -36.66  30.0  3
 E9F  Var_43    O29  S02  C03  C05  -103.28  30.0  3
 E9F  Var_44    N01  S02  C03  C05    30.88  30.0  3
 E9F  Var_45    O29  S02  C03  C06    42.85  30.0  3
 E9F  Var_46    N01  S02  C03  C06   177.02  30.0  3
 E9F  Var_47    H9   C04  C03  S02  -144.45  30.0  1
 E9F  Var_48    H10  C04  C03  S02    -1.97  30.0  1
 E9F  Var_49    H11  C05  C03  S02     0.66  30.0  1
 E9F  Var_50    H12  C05  C03  S02   143.52  30.0  1
 E9F  Var_51    H6   C28  S02  C03   -59.92  30.0  3
 E9F  Var_52    H7   C28  S02  C03    60.99  30.0  3
 E9F  Var_53    H8   C28  S02  C03  -179.59  30.0  3
 E9F  Var_54    H6   C28  S02  N01    57.00  30.0  3
 E9F  Var_55    H7   C28  S02  N01   177.91  30.0  3
 E9F  Var_56    H8   C28  S02  N01   -62.66  30.0  3
 E9F  Var_57    H6   C28  S02  O29  -172.01  30.0  3
 E9F  Var_58    H7   C28  S02  O29   -51.09  30.0  3
 E9F  Var_59    H8   C28  S02  O29    68.33  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
 E9F  chir_01  C10  C12  C11  N09  negativ
 E9F  chir_02  S02  C28  C03  N01  both
 E9F  chir_03  C03  C05  C04  C06  both

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
 E9F  plan-1  C17  0.020
 E9F  plan-1  C03  0.020
 E9F  plan-1  C06  0.020
 E9F  plan-1  C08  0.020
 E9F  plan-1  C18  0.020
 E9F  plan-1  C27  0.020
 E9F  plan-1  N07  0.020
 E9F  plan-1  N09  0.020
 E9F  plan-1  N16  0.020
 E9F  plan-1  H22  0.020
 E9F  plan-2  C17  0.020
 E9F  plan-2  C20  0.020
 E9F  plan-2  C22  0.020
 E9F  plan-2  C24  0.020
 E9F  plan-2  C18  0.020
 E9F  plan-2  C19  0.020
 E9F  plan-2  C23  0.020
 E9F  plan-2  C25  0.020
 E9F  plan-2  N21  0.020
 E9F  plan-2  N26  0.020
 E9F  plan-2  H4   0.020
 E9F  plan-2  H5   0.020
 E9F  plan-2  H20  0.020
 E9F  plan-2  H21  0.020
 E9F  plan-2  H25  0.020

