# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 21:02:12 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: (4~{R})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2ccc(cc2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5occc5
#
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
 81I  81I  "(4~{R})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one"
  ligand  56  32  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_81I
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
 81I  C1   C  CR16  0  -0.303  127.8653  21.2473   -6.1441
 81I  C2   C  CR16  0  -0.308  126.5057  21.2556   -6.4075
 81I  C3   C  CR6   0   0.352  125.6093  20.6262   -5.5439
 81I  N4   N  NT    0  -0.586  124.2382  20.6452   -5.8348
 81I  C5   C  C     0   0.536  123.2306  20.6998   -4.9129
 81I  O6   O  O     0  -0.454  123.3599  20.6684   -3.7072
 81I  C7   C  CH2   0  -0.628  121.9306  20.8460   -5.6652
 81I  C8   C  CH1   0  -0.067  122.2736  20.4495   -7.0953
 81I  N9   N  NT    0  -0.435  121.4628  21.1077   -8.0974
 81I  C10  C  CH2   0  -0.290  121.8881  20.7588   -9.4438
 81I  C11  C  CH2   0  -0.317  121.0526  21.4991  -10.4696
 81I  N12  N  NT    0  -0.467  119.6448  21.1963  -10.2841
 81I  C13  C  C     0   0.492  118.7549  20.8740  -11.2456
 81I  O14  O  O     0  -0.473  117.5454  21.0095  -11.1114
 81I  C15  C  CR5   0   0.211  119.2525  20.2981  -12.5125
 81I  O16  O  O     0  -0.404  120.3405  19.4955  -12.5325
 81I  C17  C  CR15  0   0.012  120.4957  19.0544  -13.7925
 81I  C18  C  CR15  0  -0.334  119.5247  19.5574  -14.5932
 81I  C19  C  CR15  0  -0.318  118.7049  20.3617  -13.7541
 81I  C20  C  CH2   0  -0.311  119.1962  21.5332   -8.9469
 81I  C21  C  CH2   0  -0.289  120.0509  20.8029   -7.9247
 81I  C22  C  CH2   0  -0.288  123.7536  20.8323   -7.1939
 81I  C23  C  CR16  0  -0.279  126.1169  19.9686   -4.4217
 81I  C24  C  CR16  0  -0.306  127.4773  19.9723   -4.1684
 81I  C25  C  CR6   0   0.082  128.3816  20.6157   -5.0142
 81I  C26  C  CR6   0   0.082  129.8272  20.6315   -4.7183
 81I  C27  C  CR16  0  -0.293  130.2847  20.7429   -3.4039
 81I  C28  C  CR16  0  -0.395  131.6393  20.7711   -3.1104
 81I  C29  C  CR6   0   0.516  132.5442  20.6888   -4.1505
 81I  C30  C  CR16  0  -0.396  132.1352  20.5750   -5.4650
 81I  C31  C  CR16  0  -0.292  130.7761  20.5461   -5.7389
 81I  F32  F  F     0  -0.314  133.8575  20.7227   -3.8751
 81I  H1   H  HCR6  0   0.256  128.5262  21.7712   -6.8233
 81I  H2   H  HCR6  0   0.275  126.1511  21.7762   -7.2872
 81I  H3   H  HCH2  0   0.284  121.6272  21.8980   -5.6198
 81I  H4   H  HCH2  0   0.288  121.1458  20.2508   -5.2006
 81I  H5   H  HCH1  0   0.234  122.1983  19.3517   -7.1819
 81I  H7   H  HCH2  0   0.209  121.8153  19.6741   -9.6282
 81I  H8   H  HCH2  0   0.257  122.9310  21.0463   -9.5880
 81I  H9   H  HCH2  0   0.277  121.3918  21.2581  -11.4711
 81I  H10  H  HCH2  0   0.249  121.1907  22.5773  -10.3343
 81I  H11  H  HCR5  0   0.285  121.3255  18.3902  -13.9733
 81I  H12  H  HCR5  0   0.270  119.4044  19.3743  -15.6482
 81I  H13  H  HCR5  0   0.270  117.8270  20.9194  -14.0371
 81I  H14  H  HCH2  0   0.242  119.2707  22.6149   -8.7922
 81I  H15  H  HCH2  0   0.269  118.1547  21.2485   -8.8218
 81I  H16  H  HCH2  0   0.260  119.7272  21.1179   -6.9318
 81I  H17  H  HCH2  0   0.207  119.8574  19.7200   -8.0041
 81I  H18  H  HCH2  0   0.271  124.3160  20.2031   -7.8837
 81I  H19  H  HCH2  0   0.252  123.8535  21.8753   -7.5143
 81I  H20  H  HCR6  0   0.269  125.4625  19.4335   -3.7517
 81I  H21  H  HCR6  0   0.255  127.8388  19.4358   -3.2997
 81I  H22  H  HCR6  0   0.264  129.5765  20.8324   -2.5901
 81I  H23  H  HCR6  0   0.279  131.9829  20.8676   -2.0888
 81I  H24  H  HCR6  0   0.279  132.8622  20.5015   -6.2634
 81I  H25  H  HCR6  0   0.263  130.4565  20.4365   -6.7673

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
 81I  C18  C17  aromatic  1.355  0.020  1.355
 81I  C18  C19  aromatic  1.422  0.020  1.422
 81I  C17  O16  aromatic  1.344  0.020  1.344
 81I  C19  C15  aromatic  1.359  0.020  1.359
 81I  O16  C15  aromatic  1.352  0.020  1.352
 81I  C15  C13  single    1.478  0.020  1.478
 81I  C13  O14  double    1.224  0.020  1.224
 81I  C13  N12  single    1.349  0.020  1.349
 81I  C11  N12  single    1.452  0.020  1.452
 81I  C11  C10  single    1.516  0.020  1.516
 81I  N12  C20  single    1.450  0.020  1.450
 81I  C10  N9   single    1.454  0.020  1.454
 81I  C20  C21  single    1.519  0.020  1.519
 81I  N9   C21  single    1.455  0.020  1.455
 81I  N9   C8   single    1.447  0.020  1.447
 81I  C22  C8   single    1.532  0.020  1.532
 81I  C22  N4   single    1.455  0.020  1.455
 81I  C8   C7   single    1.523  0.020  1.523
 81I  C2   C1   aromatic  1.385  0.020  1.385
 81I  C2   C3   aromatic  1.395  0.020  1.395
 81I  N4   C3   single    1.402  0.020  1.402
 81I  N4   C5   single    1.367  0.020  1.367
 81I  C7   C5   single    1.509  0.020  1.509
 81I  C1   C25  aromatic  1.394  0.020  1.394
 81I  C3   C23  aromatic  1.396  0.020  1.396
 81I  C31  C30  aromatic  1.387  0.020  1.387
 81I  C31  C26  aromatic  1.396  0.020  1.396
 81I  C5   O6   double    1.213  0.020  1.213
 81I  C30  C29  aromatic  1.381  0.020  1.381
 81I  C25  C26  single    1.476  0.020  1.476
 81I  C25  C24  aromatic  1.395  0.020  1.395
 81I  C23  C24  aromatic  1.384  0.020  1.384
 81I  C26  C27  aromatic  1.396  0.020  1.396
 81I  C29  F32  single    1.342  0.020  1.342
 81I  C29  C28  aromatic  1.381  0.020  1.381
 81I  C27  C28  aromatic  1.386  0.020  1.386
 81I  C1   H1   single    0.930  0.020  1.080
 81I  C2   H2   single    0.930  0.020  1.080
 81I  C7   H3   single    0.970  0.020  1.090
 81I  C7   H4   single    0.970  0.020  1.090
 81I  C8   H5   single    0.970  0.020  1.090
 81I  C10  H7   single    0.970  0.020  1.090
 81I  C10  H8   single    0.970  0.020  1.090
 81I  C11  H9   single    0.970  0.020  1.090
 81I  C11  H10  single    0.970  0.020  1.090
 81I  C17  H11  single    0.930  0.020  1.080
 81I  C18  H12  single    0.930  0.020  1.080
 81I  C19  H13  single    0.930  0.020  1.080
 81I  C20  H14  single    0.970  0.020  1.090
 81I  C20  H15  single    0.970  0.020  1.090
 81I  C21  H16  single    0.970  0.020  1.090
 81I  C21  H17  single    0.970  0.020  1.090
 81I  C22  H18  single    0.970  0.020  1.090
 81I  C22  H19  single    0.970  0.020  1.090
 81I  C23  H20  single    0.930  0.020  1.080
 81I  C24  H21  single    0.930  0.020  1.080
 81I  C27  H22  single    0.930  0.020  1.080
 81I  C28  H23  single    0.930  0.020  1.080
 81I  C30  H24  single    0.930  0.020  1.080
 81I  C31  H25  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
 81I  H1   C1   C25  120.11  3.000
 81I  H1   C1   C2   118.49  3.000
 81I  C25  C1   C2   121.38  3.000
 81I  H2   C2   C3   120.65  3.000
 81I  H2   C2   C1   118.64  3.000
 81I  C3   C2   C1   120.70  3.000
 81I  C23  C3   N4   121.92  3.000
 81I  C23  C3   C2   118.46  3.000
 81I  N4   C3   C2   119.61  3.000
 81I  C22  N4   C5   112.29  3.000
 81I  C5   N4   C3   125.57  3.000
 81I  C22  N4   C3   121.42  3.000
 81I  C7   C5   O6   126.15  3.000
 81I  O6   C5   N4   126.21  3.000
 81I  C7   C5   N4   107.62  3.000
 81I  H4   C7   H3   107.91  3.000
 81I  H4   C7   C8   114.87  3.000
 81I  H3   C7   C8   110.56  3.000
 81I  H4   C7   C5   110.80  3.000
 81I  H3   C7   C5   108.11  3.000
 81I  C8   C7   C5   104.41  3.000
 81I  H5   C8   C22  108.02  3.000
 81I  H5   C8   N9   111.09  3.000
 81I  C22  C8   N9   112.52  3.000
 81I  H5   C8   C7   108.50  3.000
 81I  C22  C8   C7   102.29  3.000
 81I  N9   C8   C7   113.92  3.000
 81I  C21  N9   C10  110.08  3.000
 81I  C21  N9   C8   111.48  3.000
 81I  C10  N9   C8   111.59  3.000
 81I  H8   C10  H7   107.47  3.000
 81I  H8   C10  C11  107.97  3.000
 81I  H7   C10  C11  109.32  3.000
 81I  H8   C10  N9   109.79  3.000
 81I  H7   C10  N9   111.81  3.000
 81I  C11  C10  N9   110.37  3.000
 81I  H10  C11  H9   107.07  3.000
 81I  H10  C11  N12  108.16  3.000
 81I  H9   C11  N12  112.02  3.000
 81I  H10  C11  C10  109.12  3.000
 81I  H9   C11  C10  110.12  3.000
 81I  N12  C11  C10  110.25  3.000
 81I  C20  N12  C13  120.57  3.000
 81I  C20  N12  C11  111.68  3.000
 81I  C13  N12  C11  126.75  3.000
 81I  C15  C13  O14  118.01  3.000
 81I  O14  C13  N12  123.16  3.000
 81I  C15  C13  N12  118.81  3.000
 81I  C19  C15  O16  109.79  3.000
 81I  O16  C15  C13  120.99  3.000
 81I  C19  C15  C13  129.01  3.000
 81I  C17  O16  C15  107.56  3.000
 81I  H11  C17  C18  132.91  3.000
 81I  H11  C17  O16  116.64  3.000
 81I  C18  C17  O16  110.45  3.000
 81I  H12  C18  C19  127.54  3.000
 81I  H12  C18  C17  126.54  3.000
 81I  C19  C18  C17  105.92  3.000
 81I  H13  C19  C18  127.38  3.000
 81I  H13  C19  C15  126.34  3.000
 81I  C18  C19  C15  106.28  3.000
 81I  H15  C20  H14  107.92  3.000
 81I  H15  C20  C21  109.62  3.000
 81I  H14  C20  C21  109.97  3.000
 81I  H15  C20  N12  109.98  3.000
 81I  H14  C20  N12  109.79  3.000
 81I  C21  C20  N12  109.55  3.000
 81I  H17  C21  H16  107.28  3.000
 81I  H17  C21  C20  108.95  3.000
 81I  H16  C21  C20  107.85  3.000
 81I  H17  C21  N9   111.56  3.000
 81I  H16  C21  N9   109.60  3.000
 81I  C20  C21  N9   111.44  3.000
 81I  H19  C22  H18  108.51  3.000
 81I  H19  C22  C8   110.17  3.000
 81I  H18  C22  C8   113.26  3.000
 81I  H19  C22  N4   111.42  3.000
 81I  H18  C22  N4   110.19  3.000
 81I  C8   C22  N4   103.27  3.000
 81I  H20  C23  C24  118.95  3.000
 81I  H20  C23  C3   120.82  3.000
 81I  C24  C23  C3   120.22  3.000
 81I  H21  C24  C25  119.88  3.000
 81I  H21  C24  C23  118.27  3.000
 81I  C25  C24  C23  121.83  3.000
 81I  C26  C25  C24  121.22  3.000
 81I  C24  C25  C1   117.41  3.000
 81I  C26  C25  C1   121.38  3.000
 81I  C31  C26  C27  118.06  3.000
 81I  C27  C26  C25  120.71  3.000
 81I  C31  C26  C25  121.24  3.000
 81I  H22  C27  C28  118.58  3.000
 81I  H22  C27  C26  120.00  3.000
 81I  C28  C27  C26  121.41  3.000
 81I  H23  C28  C29  120.54  3.000
 81I  H23  C28  C27  120.79  3.000
 81I  C29  C28  C27  118.66  3.000
 81I  F32  C29  C30  119.14  3.000
 81I  F32  C29  C28  119.02  3.000
 81I  C30  C29  C28  121.84  3.000
 81I  H24  C30  C31  120.75  3.000
 81I  H24  C30  C29  120.58  3.000
 81I  C31  C30  C29  118.67  3.000
 81I  H25  C31  C30  118.62  3.000
 81I  H25  C31  C26  120.00  3.000
 81I  C30  C31  C26  121.37  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
 81I  CONST_01  C23  C3   C2   C1      0.00   0.0  0
 81I  CONST_04  C23  C24  C25  C1      0.00   0.0  0
 81I  CONST_05  C26  C25  C1   C2    180.00   0.0  0
 81I  CONST_06  C24  C25  C1   C2      0.00   0.0  0
 81I  CONST_07  C24  C23  C3   C2      0.00   0.0  0
 81I  CONST_08  C25  C1   C2   C3      0.00   0.0  0
 81I  CONST_09  C25  C24  C23  C3      0.00   0.0  0
 81I  CONST_10  C17  C18  C19  C15     0.00   0.0  0
 81I  CONST_11  C18  C17  O16  C15     0.00   0.0  0
 81I  CONST_12  C19  C18  C17  O16     0.00   0.0  0
 81I  CONST_13  C18  C19  C15  O16     0.00   0.0  0
 81I  CONST_14  C19  C15  O16  C17     0.00   0.0  0
 81I  CONST_15  C26  C25  C24  C23   180.00   0.0  0
 81I  CONST_18  C30  C31  C26  C25   180.00   0.0  0
 81I  CONST_19  C28  C27  C26  C25   180.00   0.0  0
 81I  CONST_20  C29  C30  C31  C26     0.00   0.0  0
 81I  CONST_21  C29  C28  C27  C26     0.00   0.0  0
 81I  CONST_22  C30  C31  C26  C27     0.00   0.0  0
 81I  CONST_23  C30  C29  C28  C27     0.00   0.0  0
 81I  CONST_24  C31  C30  C29  C28     0.00   0.0  0
 81I  CONST_25  C31  C26  C27  C28     0.00   0.0  0
 81I  CONST_26  N4   C3   C2   C1    180.00   0.0  0
 81I  CONST_27  C24  C23  C3   N4    180.00   0.0  0
 81I  CONST_28  C7   C5   N4   C3    180.00   0.0  0
 81I  CONST_29  C22  N4   C5   C7      0.00   0.0  0
 81I  CONST_30  C18  C19  C15  C13   180.00   0.0  0
 81I  CONST_31  C17  O16  C15  C13   180.00   0.0  0
 81I  CONST_32  F32  C29  C28  C27   180.00   0.0  0
 81I  CONST_33  F32  C29  C30  C31   180.00   0.0  0
 81I  CONST_35  C20  N12  C13  C15   180.00   0.0  0
 81I  CONST_36  O6   C5   N4   C3      0.00   0.0  0
 81I  CONST_37  C22  N4   C5   O6    180.00   0.0  0
 81I  CONST_38  H21  C24  C25  C1    180.00   0.0  0
 81I  CONST_39  H20  C23  C3   C2    180.00   0.0  0
 81I  CONST_40  H1   C1   C2   C3    180.00   0.0  0
 81I  CONST_41  H21  C24  C23  C3    180.00   0.0  0
 81I  CONST_42  H2   C2   C3   N4      0.00   0.0  0
 81I  CONST_43  H20  C23  C3   N4      0.00   0.0  0
 81I  CONST_44  H12  C18  C19  C15   180.00   0.0  0
 81I  CONST_45  H11  C17  O16  C15   180.00   0.0  0
 81I  CONST_46  H12  C18  C17  O16   180.00   0.0  0
 81I  CONST_47  H13  C19  C15  O16   180.00   0.0  0
 81I  CONST_48  H13  C19  C18  C17   180.00   0.0  0
 81I  CONST_49  H11  C17  C18  C19   180.00   0.0  0
 81I  CONST_50  H2   C2   C3   C23   180.00   0.0  0
 81I  CONST_51  H1   C1   C25  C24   180.00   0.0  0
 81I  CONST_52  H2   C2   C1   C25   180.00   0.0  0
 81I  CONST_53  H25  C31  C26  C25     0.00   0.0  0
 81I  CONST_54  H22  C27  C26  C25     0.00   0.0  0
 81I  CONST_55  H20  C23  C24  C25   180.00   0.0  0
 81I  CONST_56  H24  C30  C31  C26   180.00   0.0  0
 81I  CONST_57  H1   C1   C25  C26     0.00   0.0  0
 81I  CONST_58  H21  C24  C25  C26     0.00   0.0  0
 81I  CONST_59  H23  C28  C27  C26   180.00   0.0  0
 81I  CONST_60  H25  C31  C26  C27   180.00   0.0  0
 81I  CONST_61  H24  C30  C29  C28   180.00   0.0  0
 81I  CONST_62  H25  C31  C30  C29   180.00   0.0  0
 81I  CONST_63  H22  C27  C28  C29   180.00   0.0  0
 81I  CONST_64  H23  C28  C29  C30   180.00   0.0  0
 81I  CONST_65  H22  C27  C26  C31   180.00   0.0  0
 81I  CONST_67  C20  N12  C13  O14     0.00   0.0  0
 81I  Var_01    C22  N4   C3   C2     23.61  30.0  2
 81I  Var_02    C5   N4   C3   C2   -145.95  30.0  2
 81I  Var_03    C8   C22  N4   C3    166.79  30.0  1
 81I  Var_04    C8   C7   C5   N4     16.53  30.0  1
 81I  Var_05    C8   C22  N4   C5    -22.37  30.0  1
 81I  Var_06    C23  C3   N4   C5     35.38  30.0  2
 81I  Var_07    C11  C10  N9   C8   -178.06  30.0  1
 81I  Var_08    C20  C21  N9   C8    178.00  30.0  1
 81I  Var_09    N12  C11  C10  N9    -57.53  30.0  1
 81I  Var_10    N12  C20  C21  N9     56.57  30.0  1
 81I  Var_11    C20  N12  C11  C10    57.55  30.0  1
 81I  Var_12    C20  C21  N9   C10   -57.60  30.0  1
 81I  Var_13    C21  C20  N12  C11   -56.54  30.0  1
 81I  Var_14    C21  N9   C10  C11    57.60  30.0  1
 81I  Var_15    C23  C3   N4   C22  -155.06  30.0  2
 81I  Var_16    C8   C7   C5   O6   -165.07  30.0  1
 81I  Var_17    C13  N12  C11  C10  -133.98  30.0  1
 81I  Var_18    C19  C15  C13  N12  -152.28  30.0  3
 81I  Var_19    O16  C15  C13  N12    33.48  30.0  3
 81I  Var_20    C21  C20  N12  C13   134.18  30.0  1
 81I  Var_21    H18  C22  N4   C3     45.52  30.0  1
 81I  Var_22    H19  C22  N4   C3    -74.98  30.0  1
 81I  Var_23    H3   C7   C5   N4   -101.22  30.0  1
 81I  Var_24    H4   C7   C5   N4    140.72  30.0  1
 81I  Var_25    H18  C22  N4   C5   -143.64  30.0  1
 81I  Var_26    H19  C22  N4   C5     95.86  30.0  1
 81I  Var_27    H7   C10  N9   C8     60.03  30.0  1
 81I  Var_28    H8   C10  N9   C8    -59.16  30.0  1
 81I  Var_29    H16  C21  N9   C8     58.69  30.0  1
 81I  Var_30    H17  C21  N9   C8    -59.98  30.0  1
 81I  Var_31    H9   C11  C10  N9    178.37  30.0  1
 81I  Var_32    H10  C11  C10  N9     61.13  30.0  1
 81I  Var_33    H14  C20  C21  N9    -64.18  30.0  1
 81I  Var_34    H15  C20  C21  N9    177.33  30.0  1
 81I  Var_35    H16  C21  N9   C10  -176.91  30.0  1
 81I  Var_36    H17  C21  N9   C10    64.42  30.0  1
 81I  Var_37    H14  C20  N12  C11    64.31  30.0  1
 81I  Var_38    H15  C20  N12  C11  -177.08  30.0  1
 81I  Var_39    H7   C10  C11  N12    65.84  30.0  1
 81I  Var_40    H8   C10  C11  N12  -177.53  30.0  1
 81I  Var_41    H16  C21  C20  N12   176.91  30.0  1
 81I  Var_42    H17  C21  C20  N12   -66.96  30.0  1
 81I  Var_43    H9   C11  N12  C20  -179.45  30.0  1
 81I  Var_44    H10  C11  N12  C20   -61.69  30.0  1
 81I  Var_45    H7   C10  N9   C21   -64.31  30.0  1
 81I  Var_46    H8   C10  N9   C21   176.51  30.0  1
 81I  Var_47    C19  C15  C13  O14    29.19  30.0  3
 81I  Var_48    O16  C15  C13  O14  -145.04  30.0  3
 81I  Var_49    H3   C7   C5   O6     77.18  30.0  1
 81I  Var_50    H4   C7   C5   O6    -40.87  30.0  1
 81I  Var_51    H9   C11  N12  C13   -10.98  30.0  1
 81I  Var_52    H10  C11  N12  C13   106.78  30.0  1
 81I  Var_53    H14  C20  N12  C13  -104.96  30.0  1
 81I  Var_54    H15  C20  N12  C13    13.64  30.0  1

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
 81I  chir_01  C8  N9  C22  C7  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
 81I  plan-1  C13  0.020
 81I  plan-1  C15  0.020
 81I  plan-1  O16  0.020
 81I  plan-1  C17  0.020
 81I  plan-1  C18  0.020
 81I  plan-1  C19  0.020
 81I  plan-1  H11  0.020
 81I  plan-1  H12  0.020
 81I  plan-1  H13  0.020
 81I  plan-2  C1   0.020
 81I  plan-2  C2   0.020
 81I  plan-2  C3   0.020
 81I  plan-2  N4   0.020
 81I  plan-2  C23  0.020
 81I  plan-2  C24  0.020
 81I  plan-2  C25  0.020
 81I  plan-2  C26  0.020
 81I  plan-2  H1   0.020
 81I  plan-2  H2   0.020
 81I  plan-2  H20  0.020
 81I  plan-2  H21  0.020
 81I  plan-3  C11  0.020
 81I  plan-3  N12  0.020
 81I  plan-3  C13  0.020
 81I  plan-3  O14  0.020
 81I  plan-3  C15  0.020
 81I  plan-3  C20  0.020
 81I  plan-4  C25  0.020
 81I  plan-4  C26  0.020
 81I  plan-4  C27  0.020
 81I  plan-4  C28  0.020
 81I  plan-4  C29  0.020
 81I  plan-4  C30  0.020
 81I  plan-4  C31  0.020
 81I  plan-4  F32  0.020
 81I  plan-4  H22  0.020
 81I  plan-4  H23  0.020
 81I  plan-4  H24  0.020
 81I  plan-4  H25  0.020
 81I  plan-5  C3   0.020
 81I  plan-5  N4   0.020
 81I  plan-5  C5   0.020
 81I  plan-5  O6   0.020
 81I  plan-5  C7   0.020
 81I  plan-5  C22  0.020

