# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:23:06 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: (3~{S},5~{S},8~{R})-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-~{N},~{N}-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)[C@H]1C[S@@](=O)Cc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 92I  92I  "(3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide"
  ligand  65  35  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_92I
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
 92I  C1   C  CR16  0  -0.249  -26.5868  23.1996  -19.4631
 92I  C2   C  CR16  0  -0.225  -27.3274  23.6332  -20.5509
 92I  C3   C  CR16  0  -0.241  -25.2299  23.4606  -19.4217
 92I  C7   C  C     0   0.585  -23.1202  24.3430  -20.2347
 92I  C8   C  C     0   0.558  -21.2820  26.9395  -22.7176
 92I  C10  C  C     0   0.604  -22.6111  28.5808  -25.6082
 92I  C12  C  CH2   0  -0.737  -24.8055  25.3438  -22.7421
 92I  C13  C  CH2   0  -0.475  -19.0367  22.3002  -27.2931
 92I  C14  C  CH2   0  -0.475  -18.9570  22.7110  -25.8274
 92I  C15  C  CH2   0  -0.267  -19.5689  23.5538  -27.9705
 92I  C16  C  CH2   0  -0.201  -21.0590  25.0496  -21.1350
 92I  C19  C  CH1   0  -0.174  -20.2058  23.5786  -25.6311
 92I  C20  C  CH1   0  -0.262  -22.8698  28.1278  -24.1623
 92I  C21  C  CH3   0  -0.795  -21.6807  25.4419  -28.5850
 92I  N25  N  NT    0  -0.458  -20.4633  24.1093  -26.9607
 92I  N26  N  NH1   0  -0.656  -20.6769  24.6358  -23.5021
 92I  O28  O  O     0  -0.430  -22.5651  24.0672  -19.2006
 92I  C4   C  CR16  0  -0.288  -26.6984  24.3170  -21.5775
 92I  C5   C  CR6   0  -0.111  -24.5814  24.1431  -20.4542
 92I  C6   C  CR6   0   0.166  -25.3275  24.5750  -21.5675
 92I  C17  C  CH2   0  -0.596  -24.3412  27.7795  -23.9712
 92I  C18  C  CH1   0  -0.223  -20.5610  25.6130  -22.4522
 92I  N24  N  NH1   0  -0.666  -22.0380  26.9956  -23.8252
 92I  N27  N  NT    0  -0.443  -21.3673  28.9760  -25.9240
 92I  O29  O  O     0  -0.474  -21.1633  27.8515  -21.9171
 92I  O30  O  O     0  -0.461  -19.1425  25.5862  -24.8563
 92I  O31  O  O     0  -0.489  -23.5173  28.5593  -26.4292
 92I  O32  O  O     0  -0.515  -22.1939  25.3400  -26.2488
 92I  O34  O  O2    0  -0.477  -22.4695  24.8457  -21.2757
 92I  S35  S  S3    0   0.740  -24.6111  27.1131  -22.2802
 92I  H1   H  HCR6  0   0.267  -27.0595  22.6627  -18.6518
 92I  H2   H  HCR6  0   0.269  -28.3916  23.4442  -20.6022
 92I  H3   H  HCR6  0   0.268  -24.6555  23.1247  -18.5700
 92I  H4   H  HCH2  0   0.318  -25.5390  25.3194  -23.5493
 92I  H5   H  HCH2  0   0.310  -23.8556  24.9943  -23.1357
 92I  H7   H  HCH2  0   0.260  -18.0755  21.9880  -27.6981
 92I  H8   H  HCH2  0   0.268  -18.9421  21.8667  -25.1403
 92I  H9   H  HCH2  0   0.254  -18.0558  23.3023  -25.6567
 92I  H10  H  HCH2  0   0.248  -18.7625  24.2561  -28.2002
 92I  H11  H  HCH2  0   0.263  -20.1013  23.3340  -28.8948
 92I  H12  H  HCH2  0   0.277  -20.5571  24.1060  -20.9136
 92I  H13  H  HCH2  0   0.274  -20.8527  25.7528  -20.3287
 92I  H14  H  HCH1  0   0.281  -21.0513  22.9628  -25.3074
 92I  H15  H  HCH1  0   0.308  -22.6211  28.9414  -23.4774
 92I  H16  H  HCH3  0   0.271  -22.4523  26.2072  -28.5999
 92I  H17  H  HCH3  0   0.266  -20.7651  25.8562  -29.0083
 92I  H18  H  HCH3  0   0.273  -21.9941  24.6197  -29.2309
 92I  H22  H  HNH1  0   0.418  -21.3963  23.9324  -23.4284
 92I  H23  H  HCR6  0   0.265  -27.2837  24.6511  -22.4243
 92I  H24  H  HCH2  0   0.310  -24.9703  28.6684  -24.0200
 92I  H25  H  HCH2  0   0.294  -24.6942  27.0610  -24.7113
 92I  H26  H  HCH1  0   0.314  -19.5048  25.8569  -22.3086
 92I  H30  H  HNH1  0   0.447  -22.0536  26.2127  -24.4718
 92I  O33  O  O     0  -0.761  -25.9801  27.5746  -21.8516
 92I  C9   C  C     0   0.545  -19.9573  24.7072  -24.6384
 92I  C22  C  CH3   0  -0.544  -20.2840  29.1789  -24.9823
 92I  C23  C  CH3   0  -0.527  -21.0687  29.2753  -27.3125
 92I  H6   H  HCH2  0   0.246  -19.7417  21.4770  -27.4223
 92I  C11  C  C     0   0.552  -21.4709  24.9671  -27.1730
 92I  H19  H  HCH3  0   0.256  -20.6454  29.3806  -23.9789
 92I  H20  H  HCH3  0   0.245  -19.6128  28.3195  -24.9473
 92I  H21  H  HCH3  0   0.260  -19.7107  30.0519  -25.2906
 92I  H27  H  HCH3  0   0.248  -19.9983  29.1665  -27.4723
 92I  H28  H  HCH3  0   0.253  -21.5821  28.5889  -27.9813
 92I  H29  H  HCH3  0   0.242  -21.3537  30.2957  -27.5779

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
 92I  C21  C11  single    1.504  0.020  1.504
 92I  C15  C13  single    1.521  0.020  1.521
 92I  C15  N25  single    1.459  0.020  1.459
 92I  C23  N27  single    1.451  0.020  1.451
 92I  C13  C14  single    1.524  0.020  1.524
 92I  C11  N25  single    1.340  0.020  1.340
 92I  C11  O32  double    1.231  0.020  1.231
 92I  N25  C19  single    1.455  0.020  1.455
 92I  O31  C10  double    1.223  0.020  1.223
 92I  N27  C10  single    1.343  0.020  1.343
 92I  N27  C22  single    1.450  0.020  1.450
 92I  C14  C19  single    1.533  0.020  1.533
 92I  C10  C20  single    1.537  0.020  1.537
 92I  C19  C9   single    1.523  0.020  1.523
 92I  O30  C9   double    1.218  0.020  1.218
 92I  C9   N26  single    1.347  0.020  1.347
 92I  C20  C17  single    1.524  0.020  1.524
 92I  C20  N24  single    1.445  0.020  1.445
 92I  C17  S35  single    1.837  0.020  1.837
 92I  N24  C8   single    1.342  0.020  1.342
 92I  N26  C18  single    1.439  0.020  1.439
 92I  C8   C18  single    1.533  0.020  1.533
 92I  C8   O29  double    1.219  0.020  1.219
 92I  C12  S35  single    1.839  0.020  1.839
 92I  C12  C6   single    1.498  0.020  1.498
 92I  S35  O33  double    1.507  0.020  1.507
 92I  C18  C16  single    1.517  0.020  1.517
 92I  C6   C4   single    1.395  0.020  1.395
 92I  C6   C5   aromatic  1.408  0.020  1.408
 92I  C4   C2   aromatic  1.385  0.020  1.385
 92I  C16  O34  single    1.432  0.020  1.432
 92I  O34  C7   single    1.327  0.020  1.327
 92I  C5   C7   single    1.491  0.020  1.491
 92I  C5   C3   single    1.397  0.020  1.397
 92I  C2   C1   aromatic  1.386  0.020  1.386
 92I  C7   O28  double    1.206  0.020  1.206
 92I  C3   C1   aromatic  1.382  0.020  1.382
 92I  C1   H1   single    0.930  0.020  1.080
 92I  C2   H2   single    0.930  0.020  1.080
 92I  C3   H3   single    0.930  0.020  1.080
 92I  C12  H4   single    0.970  0.020  1.090
 92I  C12  H5   single    0.970  0.020  1.090
 92I  C13  H6   single    0.970  0.020  1.090
 92I  C13  H7   single    0.970  0.020  1.090
 92I  C14  H8   single    0.970  0.020  1.090
 92I  C14  H9   single    0.970  0.020  1.090
 92I  C15  H10  single    0.970  0.020  1.090
 92I  C15  H11  single    0.970  0.020  1.090
 92I  C16  H12  single    0.970  0.020  1.090
 92I  C16  H13  single    0.970  0.020  1.090
 92I  C19  H14  single    0.970  0.020  1.090
 92I  C20  H15  single    0.970  0.020  1.090
 92I  C21  H16  single    0.970  0.020  1.090
 92I  C21  H17  single    0.970  0.020  1.090
 92I  C21  H18  single    0.970  0.020  1.090
 92I  C22  H19  single    0.970  0.020  1.090
 92I  C22  H20  single    0.970  0.020  1.090
 92I  C22  H21  single    0.970  0.020  1.090
 92I  N26  H22  single    0.860  0.020  1.020
 92I  C4   H23  single    0.930  0.020  1.080
 92I  C17  H24  single    0.970  0.020  1.090
 92I  C17  H25  single    0.970  0.020  1.090
 92I  C18  H26  single    0.970  0.020  1.090
 92I  C23  H27  single    0.970  0.020  1.090
 92I  C23  H28  single    0.970  0.020  1.090
 92I  C23  H29  single    0.970  0.020  1.090
 92I  N24  H30  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
 92I  H1   C1   C3   120.01  3.000
 92I  H1   C1   C2   120.71  3.000
 92I  C3   C1   C2   119.28  3.000
 92I  H2   C2   C4   119.86  3.000
 92I  H2   C2   C1   120.55  3.000
 92I  C4   C2   C1   119.59  3.000
 92I  H3   C3   C5   119.18  3.000
 92I  H3   C3   C1   119.11  3.000
 92I  C5   C3   C1   121.71  3.000
 92I  O34  C7   C5   114.58  3.000
 92I  C5   C7   O28  123.15  3.000
 92I  O34  C7   O28  122.27  3.000
 92I  O29  C8   N24  124.43  3.000
 92I  O29  C8   C18  119.19  3.000
 92I  N24  C8   C18  116.36  3.000
 92I  O31  C10  N27  122.25  3.000
 92I  N27  C10  C20  117.64  3.000
 92I  O31  C10  C20  120.10  3.000
 92I  H5   C12  H4   108.22  3.000
 92I  H5   C12  S35  107.95  3.000
 92I  H4   C12  S35  106.17  3.000
 92I  H5   C12  C6   115.08  3.000
 92I  H4   C12  C6   109.54  3.000
 92I  S35  C12  C6   109.49  3.000
 92I  H7   C13  H6   108.06  3.000
 92I  H7   C13  C15  112.31  3.000
 92I  H6   C13  C15  110.06  3.000
 92I  H7   C13  C14  112.88  3.000
 92I  H6   C13  C14  110.54  3.000
 92I  C15  C13  C14  102.97  3.000
 92I  H9   C14  H8   108.07  3.000
 92I  H9   C14  C19  110.24  3.000
 92I  H8   C14  C19  111.67  3.000
 92I  H9   C14  C13  109.85  3.000
 92I  H8   C14  C13  113.49  3.000
 92I  C19  C14  C13  103.47  3.000
 92I  H11  C15  H10  108.17  3.000
 92I  H11  C15  N25  111.38  3.000
 92I  H10  C15  N25  110.66  3.000
 92I  H11  C15  C13  112.50  3.000
 92I  H10  C15  C13  111.40  3.000
 92I  N25  C15  C13  102.71  3.000
 92I  H13  C16  H12  108.71  3.000
 92I  H13  C16  O34  110.55  3.000
 92I  H12  C16  O34  110.47  3.000
 92I  H13  C16  C18  109.93  3.000
 92I  H12  C16  C18  110.27  3.000
 92I  O34  C16  C18  106.92  3.000
 92I  H14  C19  N25  109.80  3.000
 92I  H14  C19  C14  110.39  3.000
 92I  N25  C19  C14  103.51  3.000
 92I  H14  C19  C9   110.49  3.000
 92I  C14  C19  C9   111.70  3.000
 92I  N25  C19  C9   110.75  3.000
 92I  H15  C20  N24  107.84  3.000
 92I  H15  C20  C17  108.15  3.000
 92I  N24  C20  C17  110.33  3.000
 92I  H15  C20  C10  109.39  3.000
 92I  N24  C20  C10  110.70  3.000
 92I  C17  C20  C10  110.35  3.000
 92I  H18  C21  H17  107.31  3.000
 92I  H18  C21  H16  108.57  3.000
 92I  H17  C21  H16  108.87  3.000
 92I  H18  C21  C11  110.96  3.000
 92I  H17  C21  C11  111.54  3.000
 92I  H16  C21  C11  109.52  3.000
 92I  C19  N25  C15  112.66  3.000
 92I  C19  N25  C11  120.76  3.000
 92I  C15  N25  C11  126.51  3.000
 92I  H22  N26  C18  118.53  3.000
 92I  H22  N26  C9   118.65  3.000
 92I  C18  N26  C9   122.45  3.000
 92I  H23  C4   C6   118.68  3.000
 92I  H23  C4   C2   119.14  3.000
 92I  C6   C4   C2   122.17  3.000
 92I  C6   C5   C7   126.48  3.000
 92I  C7   C5   C3   114.30  3.000
 92I  C6   C5   C3   119.22  3.000
 92I  C5   C6   C4   118.01  3.000
 92I  C5   C6   C12  126.36  3.000
 92I  C4   C6   C12  115.58  3.000
 92I  H25  C17  H24  108.67  3.000
 92I  H25  C17  S35  109.77  3.000
 92I  H24  C17  S35  104.61  3.000
 92I  H25  C17  C20  112.21  3.000
 92I  H24  C17  C20  111.42  3.000
 92I  S35  C17  C20  109.88  3.000
 92I  H26  C18  N26  108.97  3.000
 92I  H26  C18  C16  106.62  3.000
 92I  N26  C18  C16  110.79  3.000
 92I  H26  C18  C8   106.50  3.000
 92I  C16  C18  C8   108.50  3.000
 92I  N26  C18  C8   115.05  3.000
 92I  H30  N24  C20  116.53  3.000
 92I  H30  N24  C8   120.12  3.000
 92I  C20  N24  C8   123.34  3.000
 92I  C23  N27  C22  116.03  3.000
 92I  C22  N27  C10  125.49  3.000
 92I  C23  N27  C10  118.44  3.000
 92I  C16  O34  C7   117.39  3.000
 92I  O33  S35  C17  106.51  3.000
 92I  O33  S35  C12  105.67  3.000
 92I  C17  S35  C12   97.66  3.000
 92I  O30  C9   N26  123.13  3.000
 92I  N26  C9   C19  115.05  3.000
 92I  O30  C9   C19  121.81  3.000
 92I  H21  C22  H20  108.47  3.000
 92I  H21  C22  H19  106.74  3.000
 92I  H20  C22  H19  108.76  3.000
 92I  H21  C22  N27  108.76  3.000
 92I  H20  C22  N27  111.74  3.000
 92I  H19  C22  N27  112.19  3.000
 92I  H29  C23  H28  108.49  3.000
 92I  H29  C23  H27  108.33  3.000
 92I  H28  C23  H27  108.13  3.000
 92I  H29  C23  N27  111.81  3.000
 92I  H28  C23  N27  111.17  3.000
 92I  H27  C23  N27  108.80  3.000
 92I  O32  C11  N25  121.09  3.000
 92I  O32  C11  C21  121.80  3.000
 92I  N25  C11  C21  117.10  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
 92I  CONST_01  C6   C4   C2   C1      0.00   0.0  0
 92I  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 92I  CONST_03  C5   C6   C4   C2      0.00   0.0  0
 92I  CONST_04  C5   C3   C1   C2      0.00   0.0  0
 92I  CONST_05  C4   C6   C5   C3      0.00   0.0  0
 92I  CONST_06  C4   C2   C1   C3      0.00   0.0  0
 92I  CONST_07  C18  C8   N24  C20   180.00   0.0  0
 92I  CONST_08  O29  C8   N24  C20     0.00   0.0  0
 92I  CONST_09  H23  C4   C2   C1    180.00   0.0  0
 92I  CONST_10  H3   C3   C1   C2    180.00   0.0  0
 92I  CONST_11  H2   C2   C1   C3    180.00   0.0  0
 92I  CONST_12  H3   C3   C5   C7      0.00   0.0  0
 92I  CONST_13  H23  C4   C6   C12     0.00   0.0  0
 92I  CONST_14  H1   C1   C2   C4    180.00   0.0  0
 92I  CONST_15  H23  C4   C6   C5    180.00   0.0  0
 92I  CONST_16  H1   C1   C3   C5    180.00   0.0  0
 92I  CONST_17  H2   C2   C4   C6    180.00   0.0  0
 92I  CONST_18  H3   C3   C5   C6    180.00   0.0  0
 92I  CONST_19  H30  N24  C8   C18     0.00   0.0  0
 92I  CONST_20  C21  C11  N25  C15     0.00   0.0  0
 92I  CONST_21  O32  C11  N25  C15   180.00   0.0  0
 92I  CONST_22  C21  C11  N25  C19   180.00   0.0  0
 92I  CONST_23  O32  C11  N25  C19     0.00   0.0  0
 92I  CONST_24  C18  N26  C9   C19   180.00   0.0  0
 92I  CONST_25  H30  N24  C8   O29   180.00   0.0  0
 92I  CONST_26  C23  N27  C10  C20   180.00   0.0  0
 92I  CONST_27  C22  N27  C10  C20     0.00   0.0  0
 92I  CONST_28  O30  C9   N26  C18     0.00   0.0  0
 92I  CONST_29  H22  N26  C9   C19     0.00   0.0  0
 92I  CONST_30  O31  C10  N27  C22   180.00   0.0  0
 92I  CONST_31  O31  C10  N27  C23     0.00   0.0  0
 92I  CONST_32  H22  N26  C9   O30   180.00   0.0  0
 92I  Var_01    O34  C7   C5   C3    172.35  30.0  1
 92I  Var_02    C18  C16  O34  C7    179.50  30.0  1
 92I  Var_03    C20  C17  S35  C12  -105.25  30.0  1
 92I  Var_04    C19  N25  C15  C13    18.33  30.0  1
 92I  Var_05    N25  C15  C13  C14   -34.27  30.0  1
 92I  Var_06    C19  C14  C13  C15    38.02  30.0  1
 92I  Var_07    C5   C7   O34  C16  -179.38  30.0  1
 92I  Var_08    S35  C12  C6   C4     99.45  30.0  1
 92I  Var_09    S35  C12  C6   C5    -78.04  30.0  1
 92I  Var_10    C17  S35  C12  C6   -168.22  30.0  1
 92I  Var_11    O34  C7   C5   C6     -7.99  30.0  1
 92I  Var_12    O28  C7   C5   C3     -7.32  30.0  1
 92I  Var_13    C13  C15  N25  C11  -158.64  30.0  1
 92I  Var_14    O28  C7   O34  C16     0.29  30.0  1
 92I  Var_15    O33  S35  C17  C20   145.84  30.0  1
 92I  Var_16    C6   C5   C7   O28   172.34  30.0  1
 92I  Var_17    O33  S35  C12  C6    -58.62  30.0  1
 92I  Var_18    H12  C16  O34  C7     59.50  30.0  1
 92I  Var_19    H13  C16  O34  C7    -60.87  30.0  1
 92I  Var_20    H24  C17  S35  C12   135.05  30.0  1
 92I  Var_21    H25  C17  S35  C12    18.61  30.0  1
 92I  Var_22    H10  C15  C13  C14    84.21  30.0  1
 92I  Var_23    H11  C15  C13  C14  -154.14  30.0  1
 92I  Var_24    H8   C14  C13  C15   159.22  30.0  1
 92I  Var_25    H9   C14  C13  C15   -79.68  30.0  1
 92I  Var_26    H10  C15  N25  C19  -100.66  30.0  1
 92I  Var_27    H11  C15  N25  C19   138.97  30.0  1
 92I  Var_28    H6   C13  C14  C19   -79.50  30.0  1
 92I  Var_29    H7   C13  C14  C19   159.34  30.0  1
 92I  Var_30    H6   C13  C15  N25    83.59  30.0  1
 92I  Var_31    H7   C13  C15  N25  -155.98  30.0  1
 92I  Var_32    H4   C12  C6   C4    -16.60  30.0  1
 92I  Var_33    H5   C12  C6   C4   -138.77  30.0  1
 92I  Var_34    H4   C12  C6   C5    165.91  30.0  1
 92I  Var_35    H5   C12  C6   C5     43.74  30.0  1
 92I  Var_36    H4   C12  S35  C17   -50.05  30.0  1
 92I  Var_37    H5   C12  S35  C17    65.80  30.0  1
 92I  Var_38    H10  C15  N25  C11    82.36  30.0  1
 92I  Var_39    H11  C15  N25  C11   -38.00  30.0  1
 92I  Var_40    H24  C17  S35  O33    26.14  30.0  1
 92I  Var_41    H25  C17  S35  O33   -90.29  30.0  1
 92I  Var_42    H4   C12  S35  O33    59.55  30.0  1
 92I  Var_43    H5   C12  S35  O33   175.40  30.0  1
 92I  Var_44    H16  C21  C11  N25  -173.97  30.0  3
 92I  Var_45    H17  C21  C11  N25   -53.39  30.0  3
 92I  Var_46    H18  C21  C11  N25    66.20  30.0  3
 92I  Var_47    H27  C23  N27  C10  -156.47  30.0  3
 92I  Var_48    H28  C23  N27  C10   -37.50  30.0  3
 92I  Var_49    H29  C23  N27  C10    83.92  30.0  3
 92I  Var_50    H19  C22  N27  C10   -23.67  30.0  3
 92I  Var_51    H20  C22  N27  C10    98.78  30.0  3
 92I  Var_52    H21  C22  N27  C10  -141.51  30.0  3
 92I  Var_53    H27  C23  N27  C22    25.55  30.0  3
 92I  Var_54    H28  C23  N27  C22   144.52  30.0  3
 92I  Var_55    H29  C23  N27  C22   -94.06  30.0  3
 92I  Var_56    H19  C22  N27  C23   154.15  30.0  3
 92I  Var_57    H20  C22  N27  C23   -83.40  30.0  3
 92I  Var_58    H21  C22  N27  C23    36.31  30.0  3
 92I  Var_59    H16  C21  C11  O32     6.44  30.0  3
 92I  Var_60    H17  C21  C11  O32   127.02  30.0  3
 92I  Var_61    H18  C21  C11  O32  -113.40  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
 92I  chir_01  C19  N25  C14  C9   negativ
 92I  chir_02  C20  C10  C17  N24  negativ
 92I  chir_03  C18  N26  C8   C16  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
 92I  plan-1  C1   0.020
 92I  plan-1  C2   0.020
 92I  plan-1  C3   0.020
 92I  plan-1  C7   0.020
 92I  plan-1  C12  0.020
 92I  plan-1  C4   0.020
 92I  plan-1  C5   0.020
 92I  plan-1  C6   0.020
 92I  plan-1  H1   0.020
 92I  plan-1  H2   0.020
 92I  plan-1  H3   0.020
 92I  plan-1  H23  0.020
 92I  plan-2  C12  0.020
 92I  plan-2  C17  0.020
 92I  plan-2  S35  0.020
 92I  plan-2  O33  0.020
 92I  plan-3  C7   0.020
 92I  plan-3  O28  0.020
 92I  plan-3  C5   0.020
 92I  plan-3  O34  0.020
 92I  plan-4  C8   0.020
 92I  plan-4  C20  0.020
 92I  plan-4  C18  0.020
 92I  plan-4  N24  0.020
 92I  plan-4  O29  0.020
 92I  plan-4  H30  0.020
 92I  plan-5  C10  0.020
 92I  plan-5  C20  0.020
 92I  plan-5  N27  0.020
 92I  plan-5  O31  0.020
 92I  plan-5  C22  0.020
 92I  plan-5  C23  0.020
 92I  plan-6  C19  0.020
 92I  plan-6  N26  0.020
 92I  plan-6  C18  0.020
 92I  plan-6  O30  0.020
 92I  plan-6  H22  0.020
 92I  plan-6  C9   0.020
 92I  plan-7  C15  0.020
 92I  plan-7  C19  0.020
 92I  plan-7  C21  0.020
 92I  plan-7  N25  0.020
 92I  plan-7  O32  0.020
 92I  plan-7  C11  0.020

