# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Nov 20 08:17:56 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: (2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)N[C@@H](CC(C)C)C(O)=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
 SR5  SR5  "(2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid"  ligand  64  37  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SR5
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
 SR5  CL   CL  CL    0  -0.111  27.5598  -15.2947   6.3895
 SR5  C22  C   CR6   0  -0.044  26.6632  -16.0302   7.6712
 SR5  C21  C   CR16  0  -0.205  26.4802  -15.3056   8.8650
 SR5  C20  C   CR16  0  -0.301  25.7743  -15.8628   9.8932
 SR5  C23  C   CR16  0  -0.246  26.1546  -17.2862   7.5122
 SR5  C24  C   CR66  0   0.179  25.4287  -17.8824   8.5678
 SR5  C19  C   CR66  0   0.087  25.2263  -17.1588   9.7705
 SR5  N3   N   N     0  -0.425  24.9688  -19.1410   8.3791
 SR5  C25  C   CR16  0  -0.076  24.3167  -19.7123   9.3534
 SR5  C26  C   CR16  0  -0.354  24.0515  -19.0934  10.5902
 SR5  C18  C   CR6   0   0.413  24.5022  -17.8210  10.7898
 SR5  N2   N   NR5   0  -0.448  24.2598  -17.1893  12.0274
 SR5  N1   N   N     0  -0.279  23.5539  -16.0696  12.0832
 SR5  C8   C   CR5   0   0.507  24.6441  -17.6420  13.2533
 SR5  C9   C   CR6   0  -0.260  25.4977  -18.8189  13.4295
 SR5  C15  C   CR6   0   0.406  25.0196  -19.9584  14.0851
 SR5  O4   O   O2    0  -0.461  23.7498  -19.8949  14.5102
 SR5  C16  C   CH3   0  -0.438  23.1923  -21.0173  15.1673
 SR5  C14  C   CR16  0  -0.404  25.8429  -21.0717  14.2431
 SR5  C13  C   CR16  0  -0.225  27.1326  -21.0286  13.7375
 SR5  C12  C   CR16  0  -0.405  27.6311  -19.9136  13.0821
 SR5  C10  C   CR6   0   0.409  26.8072  -18.8010  12.9336
 SR5  O3   O   O2    0  -0.463  27.1748  -17.6614  12.3304
 SR5  C11  C   CH3   0  -0.438  28.4505  -17.5864  11.7229
 SR5  C17  C   CR15  0  -0.575  24.1302  -16.7441  14.1534
 SR5  C7   C   CR5   0   0.184  23.4609  -15.7850  13.3695
 SR5  C    C   C     0   0.517  22.7289  -14.5637  13.7810
 SR5  O    O   O     0  -0.477  22.3927  -13.7065  12.9787
 SR5  N    N   NH1   0  -0.675  22.4613  -14.4661  15.0937
 SR5  C1   C   CH1   0  -0.141  21.7876  -13.3117  15.6329
 SR5  C6   C   C     0   0.533  22.6437  -12.0722  15.4133
 SR5  O2   O   O     0  -0.429  23.8428  -12.0592  15.5080
 SR5  O1   O   OH1   0  -0.585  21.9092  -11.0002  15.1519
 SR5  C2   C   CH2   0  -0.463  21.5519  -13.5397  17.1313
 SR5  C3   C   CH1   0  -0.249  20.8031  -12.4380  17.8816
 SR5  C5   C   CH3   0  -0.648  20.7274  -12.8116  19.3596
 SR5  C4   C   CH3   0  -0.658  19.4052  -12.1991  17.3203
 SR5  H23  H   HCR6  0   0.288  26.9019  -14.3151   8.9670
 SR5  H22  H   HCR6  0   0.273  25.6410  -15.2968  10.8039
 SR5  H24  H   HCR6  0   0.287  26.2969  -17.8480   6.5989
 SR5  H25  H   HCR6  0   0.278  23.9565  -20.7203   9.1804
 SR5  H26  H   HCR6  0   0.299  23.4879  -19.6179  11.3494
 SR5  H18  H   HCH3  0   0.261  22.1710  -20.7460  15.4220
 SR5  H20  H   HCH3  0   0.232  23.1735  -21.8987  14.5218
 SR5  H19  H   HCH3  0   0.232  23.7317  -21.2616  16.0856
 SR5  H17  H   HCR6  0   0.279  25.4977  -21.9657  14.7425
 SR5  H16  H   HCR6  0   0.266  27.7711  -21.8941  13.8577
 SR5  H15  H   HCR6  0   0.279  28.6441  -19.9223  12.7059
 SR5  H12  H   HCH3  0   0.260  28.5162  -16.5989  11.2737
 SR5  H14  H   HCH3  0   0.236  29.2549  -17.6990  12.4535
 SR5  H13  H   HCH3  0   0.232  28.5711  -18.3391  10.9402
 SR5  H21  H   HCR5  0   0.283  24.2619  -16.7747  15.2227
 SR5  H1   H   HNH1  0   0.419  22.7499  -15.1921  15.7302
 SR5  H    H   HCH1  0   0.283  20.8292  -13.1768  15.1257
 SR5  H11  H   HOH1  0   0.479  22.4763  -10.2168  15.0789
 SR5  H2   H   HCH2  0   0.252  20.9872  -14.4730  17.2281
 SR5  H3   H   HCH2  0   0.249  22.5223  -13.7096  17.6086
 SR5  H4   H   HCH1  0   0.228  21.3704  -11.5039  17.8112
 SR5  H9   H   HCH3  0   0.230  20.2292  -12.0305  19.9352
 SR5  H8   H   HCH3  0   0.216  20.1650  -13.7374  19.5012
 SR5  H10  H   HCH3  0   0.227  21.7211  -12.9577  19.7863
 SR5  H5   H   HCH3  0   0.231  18.8768  -11.4502  17.9119
 SR5  H7   H   HCH3  0   0.230  19.4225  -11.8436  16.2901
 SR5  H6   H   HCH3  0   0.217  18.8148  -13.1183  17.3478

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
 SR5  CL   C22  single    1.728  0.020  1.728
 SR5  C23  C22  aromatic  1.364  0.020  1.364
 SR5  C23  C24  aromatic  1.413  0.020  1.413
 SR5  C22  C21  aromatic  1.408  0.020  1.408
 SR5  N3   C24  aromatic  1.353  0.020  1.353
 SR5  N3   C25  aromatic  1.304  0.020  1.304
 SR5  C24  C19  aromatic  1.418  0.020  1.418
 SR5  C21  C20  aromatic  1.366  0.020  1.366
 SR5  C25  C26  aromatic  1.408  0.020  1.408
 SR5  C19  C20  aromatic  1.412  0.020  1.412
 SR5  C19  C18  aromatic  1.415  0.020  1.415
 SR5  C26  C18  aromatic  1.365  0.020  1.365
 SR5  C18  N2   single    1.410  0.020  1.410
 SR5  N2   N1   aromatic  1.325  0.020  1.325
 SR5  N2   C8   aromatic  1.362  0.020  1.362
 SR5  N1   C7   aromatic  1.321  0.020  1.321
 SR5  C11  O3   single    1.415  0.020  1.415
 SR5  O3   C10  single    1.341  0.020  1.341
 SR5  O    C    double    1.221  0.020  1.221
 SR5  C10  C12  aromatic  1.392  0.020  1.392
 SR5  C10  C9   aromatic  1.400  0.020  1.400
 SR5  C8   C9   single    1.465  0.020  1.465
 SR5  C8   C17  aromatic  1.371  0.020  1.371
 SR5  C7   C    single    1.482  0.020  1.482
 SR5  C7   C17  aromatic  1.408  0.020  1.408
 SR5  C12  C13  aromatic  1.386  0.020  1.386
 SR5  C9   C15  aromatic  1.399  0.020  1.399
 SR5  C    N    single    1.343  0.020  1.343
 SR5  C13  C14  aromatic  1.386  0.020  1.386
 SR5  C15  C14  aromatic  1.394  0.020  1.394
 SR5  C15  O4   single    1.341  0.020  1.341
 SR5  O4   C16  single    1.415  0.020  1.415
 SR5  O1   C6   single    1.326  0.020  1.326
 SR5  N    C1   single    1.441  0.020  1.441
 SR5  C6   O2   double    1.203  0.020  1.203
 SR5  C6   C1   single    1.522  0.020  1.522
 SR5  C1   C2   single    1.534  0.020  1.534
 SR5  C2   C3   single    1.529  0.020  1.529
 SR5  C4   C3   single    1.525  0.020  1.525
 SR5  C3   C5   single    1.526  0.020  1.526
 SR5  C21  H23  single    0.930  0.020  1.080
 SR5  C20  H22  single    0.930  0.020  1.080
 SR5  C23  H24  single    0.930  0.020  1.080
 SR5  C25  H25  single    0.930  0.020  1.080
 SR5  C26  H26  single    0.930  0.020  1.080
 SR5  C16  H18  single    0.970  0.020  1.090
 SR5  C16  H20  single    0.970  0.020  1.090
 SR5  C16  H19  single    0.970  0.020  1.090
 SR5  C14  H17  single    0.930  0.020  1.080
 SR5  C13  H16  single    0.930  0.020  1.080
 SR5  C12  H15  single    0.930  0.020  1.080
 SR5  C11  H12  single    0.970  0.020  1.090
 SR5  C11  H14  single    0.970  0.020  1.090
 SR5  C11  H13  single    0.970  0.020  1.090
 SR5  C17  H21  single    0.930  0.020  1.080
 SR5  N    H1   single    0.860  0.020  1.020
 SR5  C1   H    single    0.970  0.020  1.090
 SR5  O1   H11  single    0.850  0.020  0.980
 SR5  C2   H2   single    0.970  0.020  1.090
 SR5  C2   H3   single    0.970  0.020  1.090
 SR5  C3   H4   single    0.970  0.020  1.090
 SR5  C5   H9   single    0.970  0.020  1.090
 SR5  C5   H8   single    0.970  0.020  1.090
 SR5  C5   H10  single    0.970  0.020  1.090
 SR5  C4   H5   single    0.970  0.020  1.090
 SR5  C4   H7   single    0.970  0.020  1.090
 SR5  C4   H6   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
 SR5  C23  C22  C21  121.60  3.000
 SR5  C21  C22  CL   118.49  3.000
 SR5  C23  C22  CL   119.91  3.000
 SR5  H23  C21  C20  120.28  3.000
 SR5  H23  C21  C22  120.04  3.000
 SR5  C20  C21  C22  119.69  3.000
 SR5  H22  C20  C19  120.40  3.000
 SR5  H22  C20  C21  118.98  3.000
 SR5  C19  C20  C21  120.63  3.000
 SR5  H24  C23  C24  118.64  3.000
 SR5  H24  C23  C22  121.83  3.000
 SR5  C24  C23  C22  119.53  3.000
 SR5  N3   C24  C19  122.98  3.000
 SR5  C19  C24  C23  119.45  3.000
 SR5  N3   C24  C23  117.57  3.000
 SR5  C18  C19  C24  116.44  3.000
 SR5  C18  C19  C20  124.44  3.000
 SR5  C24  C19  C20  119.11  3.000
 SR5  C25  N3   C24  118.24  3.000
 SR5  H25  C25  C26  119.09  3.000
 SR5  H25  C25  N3   117.01  3.000
 SR5  C26  C25  N3   123.90  3.000
 SR5  H26  C26  C18  121.45  3.000
 SR5  H26  C26  C25  120.11  3.000
 SR5  C18  C26  C25  118.43  3.000
 SR5  N2   C18  C26  119.29  3.000
 SR5  N2   C18  C19  120.69  3.000
 SR5  C26  C18  C19  120.00  3.000
 SR5  C8   N2   N1   113.16  3.000
 SR5  C8   N2   C18  126.32  3.000
 SR5  N1   N2   C18  120.47  3.000
 SR5  C7   N1   N2   105.11  3.000
 SR5  C17  C8   C9   131.73  3.000
 SR5  C17  C8   N2   105.51  3.000
 SR5  C9   C8   N2   122.67  3.000
 SR5  C10  C9   C15  119.74  3.000
 SR5  C15  C9   C8   120.78  3.000
 SR5  C10  C9   C8   119.48  3.000
 SR5  C14  C15  O4   124.16  3.000
 SR5  O4   C15  C9   115.71  3.000
 SR5  C14  C15  C9   120.12  3.000
 SR5  C16  O4   C15  118.87  3.000
 SR5  H19  C16  H20  108.95  3.000
 SR5  H19  C16  H18  108.83  3.000
 SR5  H20  C16  H18  108.87  3.000
 SR5  H19  C16  O4   111.91  3.000
 SR5  H20  C16  O4   111.86  3.000
 SR5  H18  C16  O4   106.32  3.000
 SR5  H17  C14  C13  119.45  3.000
 SR5  H17  C14  C15  121.63  3.000
 SR5  C13  C14  C15  118.92  3.000
 SR5  H16  C13  C12  118.92  3.000
 SR5  H16  C13  C14  118.92  3.000
 SR5  C12  C13  C14  122.16  3.000
 SR5  H15  C12  C10  121.59  3.000
 SR5  H15  C12  C13  119.69  3.000
 SR5  C10  C12  C13  118.71  3.000
 SR5  O3   C10  C12  124.40  3.000
 SR5  C12  C10  C9   120.35  3.000
 SR5  O3   C10  C9   115.25  3.000
 SR5  C11  O3   C10  119.04  3.000
 SR5  H13  C11  H14  109.07  3.000
 SR5  H13  C11  H12  108.85  3.000
 SR5  H14  C11  H12  109.00  3.000
 SR5  H13  C11  O3   111.75  3.000
 SR5  H14  C11  O3   111.80  3.000
 SR5  H12  C11  O3   106.27  3.000
 SR5  H21  C17  C7   129.04  3.000
 SR5  H21  C17  C8   125.93  3.000
 SR5  C7   C17  C8   104.99  3.000
 SR5  C    C7   C17  129.90  3.000
 SR5  C17  C7   N1   111.23  3.000
 SR5  C    C7   N1   118.86  3.000
 SR5  N    C    O    122.42  3.000
 SR5  N    C    C7   115.44  3.000
 SR5  O    C    C7   122.13  3.000
 SR5  H1   N    C1   118.33  3.000
 SR5  H1   N    C    120.52  3.000
 SR5  C1   N    C    121.13  3.000
 SR5  H    C1   C2   109.70  3.000
 SR5  H    C1   C6   109.01  3.000
 SR5  C2   C1   C6   110.39  3.000
 SR5  H    C1   N    109.58  3.000
 SR5  C2   C1   N    108.55  3.000
 SR5  C6   C1   N    109.59  3.000
 SR5  O1   C6   O2   124.00  3.000
 SR5  O2   C6   C1   123.92  3.000
 SR5  O1   C6   C1   112.05  3.000
 SR5  H11  O1   C6   110.12  3.000
 SR5  H3   C2   H2   106.64  3.000
 SR5  H3   C2   C3   109.39  3.000
 SR5  H2   C2   C3   108.55  3.000
 SR5  H3   C2   C1   108.23  3.000
 SR5  H2   C2   C1   107.00  3.000
 SR5  C3   C2   C1   116.59  3.000
 SR5  H4   C3   C4   108.51  3.000
 SR5  H4   C3   C5   107.26  3.000
 SR5  C4   C3   C5   110.44  3.000
 SR5  H4   C3   C2   109.23  3.000
 SR5  C5   C3   C2   108.85  3.000
 SR5  C4   C3   C2   112.41  3.000
 SR5  H10  C5   H8   107.74  3.000
 SR5  H10  C5   H9   107.79  3.000
 SR5  H8   C5   H9   107.66  3.000
 SR5  H10  C5   C3   111.48  3.000
 SR5  H8   C5   C3   111.00  3.000
 SR5  H9   C5   C3   111.00  3.000
 SR5  H6   C4   H7   107.86  3.000
 SR5  H6   C4   H5   107.59  3.000
 SR5  H7   C4   H5   107.24  3.000
 SR5  H6   C4   C3   110.74  3.000
 SR5  H7   C4   C3   112.60  3.000
 SR5  H5   C4   C3   110.60  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
 SR5  CONST_01  N3   C24  C23  C22   180.00   0.0  0
 SR5  CONST_02  C19  C24  C23  C22     0.00   0.0  0
 SR5  CONST_03  C19  C20  C21  C22     0.00   0.0  0
 SR5  CONST_04  C24  C23  C22  C21     0.00   0.0  0
 SR5  CONST_05  C24  C19  C20  C21     0.00   0.0  0
 SR5  CONST_06  C18  C19  C20  C21   180.00   0.0  0
 SR5  CONST_07  C23  C22  C21  C20     0.00   0.0  0
 SR5  CONST_08  C23  C24  C19  C20     0.00   0.0  0
 SR5  CONST_09  N3   C24  C19  C20   180.00   0.0  0
 SR5  CONST_10  C26  C18  C19  C20   180.00   0.0  0
 SR5  CONST_11  N2   C18  C19  C20     0.00   0.0  0
 SR5  CONST_12  C25  N3   C24  C23   180.00   0.0  0
 SR5  CONST_13  C18  C19  C24  C23   180.00   0.0  0
 SR5  CONST_14  C26  C25  N3   C24     0.00   0.0  0
 SR5  CONST_15  C26  C18  C19  C24     0.00   0.0  0
 SR5  CONST_16  N2   C18  C19  C24   180.00   0.0  0
 SR5  CONST_17  C25  N3   C24  C19     0.00   0.0  0
 SR5  CONST_18  C25  C26  C18  C19     0.00   0.0  0
 SR5  CONST_21  C18  C19  C24  N3      0.00   0.0  0
 SR5  CONST_22  C18  C26  C25  N3      0.00   0.0  0
 SR5  CONST_23  N2   C18  C26  C25   180.00   0.0  0
 SR5  CONST_26  C7   N1   N2   C18   180.00   0.0  0
 SR5  CONST_27  C9   C8   N2   C18     0.00   0.0  0
 SR5  CONST_28  C17  C8   N2   C18   180.00   0.0  0
 SR5  CONST_29  C17  C7   N1   N2      0.00   0.0  0
 SR5  CONST_32  C7   C17  C8   N2      0.00   0.0  0
 SR5  CONST_33  C9   C8   N2   N1    180.00   0.0  0
 SR5  CONST_34  C17  C8   N2   N1      0.00   0.0  0
 SR5  CONST_35  C8   C17  C7   N1      0.00   0.0  0
 SR5  CONST_36  C7   N1   N2   C8      0.00   0.0  0
 SR5  CONST_37  C12  C10  C9   C8    180.00   0.0  0
 SR5  CONST_38  C14  C15  C9   C8    180.00   0.0  0
 SR5  CONST_39  C13  C12  C10  C9      0.00   0.0  0
 SR5  CONST_40  C7   C17  C8   C9    180.00   0.0  0
 SR5  CONST_41  C13  C14  C15  C9      0.00   0.0  0
 SR5  CONST_42  C12  C10  C9   C15     0.00   0.0  0
 SR5  CONST_44  C12  C13  C14  C15     0.00   0.0  0
 SR5  CONST_45  C10  C12  C13  C14     0.00   0.0  0
 SR5  CONST_46  C10  C9   C15  C14     0.00   0.0  0
 SR5  CONST_48  C24  C23  C22  CL    180.00   0.0  0
 SR5  CONST_49  C20  C21  C22  CL    180.00   0.0  0
 SR5  CONST_50  C    C7   N1   N2    180.00   0.0  0
 SR5  CONST_51  O3   C10  C9   C8      0.00   0.0  0
 SR5  CONST_52  O4   C15  C9   C8      0.00   0.0  0
 SR5  CONST_53  C    C7   C17  C8    180.00   0.0  0
 SR5  CONST_54  O3   C10  C9   C15   180.00   0.0  0
 SR5  CONST_55  C10  C9   C15  O4    180.00   0.0  0
 SR5  CONST_56  C13  C14  C15  O4    180.00   0.0  0
 SR5  CONST_57  O3   C10  C12  C13   180.00   0.0  0
 SR5  CONST_58  H22  C20  C21  C22   180.00   0.0  0
 SR5  CONST_59  H24  C23  C22  C21   180.00   0.0  0
 SR5  CONST_60  H23  C21  C22  C23   180.00   0.0  0
 SR5  CONST_61  H25  C25  N3   C24   180.00   0.0  0
 SR5  CONST_62  H22  C20  C19  C24   180.00   0.0  0
 SR5  CONST_63  H24  C23  C24  C19   180.00   0.0  0
 SR5  CONST_64  H23  C21  C20  C19   180.00   0.0  0
 SR5  CONST_65  H26  C26  C18  C19   180.00   0.0  0
 SR5  CONST_66  H24  C23  C24  N3      0.00   0.0  0
 SR5  CONST_67  H26  C26  C25  N3    180.00   0.0  0
 SR5  CONST_68  H22  C20  C19  C18     0.00   0.0  0
 SR5  CONST_69  H25  C25  C26  C18   180.00   0.0  0
 SR5  CONST_70  H26  C26  C18  N2      0.00   0.0  0
 SR5  CONST_71  H21  C17  C8   N2    180.00   0.0  0
 SR5  CONST_72  H21  C17  C7   N1    180.00   0.0  0
 SR5  CONST_73  H15  C12  C10  C9    180.00   0.0  0
 SR5  CONST_74  H21  C17  C8   C9      0.00   0.0  0
 SR5  CONST_75  H17  C14  C15  C9    180.00   0.0  0
 SR5  CONST_76  H16  C13  C14  C15   180.00   0.0  0
 SR5  CONST_77  H15  C12  C13  C14   180.00   0.0  0
 SR5  CONST_78  H17  C14  C13  C12   180.00   0.0  0
 SR5  CONST_79  H16  C13  C12  C10   180.00   0.0  0
 SR5  CONST_80  C1   N    C    C7    180.00   0.0  0
 SR5  CONST_81  H1   N    C    C7      0.00   0.0  0
 SR5  CONST_82  C1   N    C    O       0.00   0.0  0
 SR5  CONST_83  H1   N    C    O     180.00   0.0  0
 SR5  CONST_84  H11  O1   C6   C1    180.00   0.0  0
 SR5  CONST_85  H11  O1   C6   O2      0.00   0.0  0
 SR5  Var_01    O    C    C7   N1    -11.76  30.0  2
 SR5  Var_02    N    C    C7   N1    168.20  30.0  2
 SR5  Var_03    C11  O3   C10  C9   -175.91  30.0  1
 SR5  Var_04    C16  O4   C15  C9    179.22  30.0  2
 SR5  Var_05    C14  C15  O4   C16     0.22  30.0  1
 SR5  Var_06    C11  O3   C10  C12     4.13  30.0  1
 SR5  Var_07    O    C    C7   C17   167.23  30.0  2
 SR5  Var_08    N    C    C7   C17   -12.81  30.0  2
 SR5  Var_09    H18  C16  O4   C15   179.86  30.0  3
 SR5  Var_10    H20  C16  O4   C15   -61.41  30.0  3
 SR5  Var_11    H19  C16  O4   C15    61.16  30.0  3
 SR5  Var_12    H12  C11  O3   C10   178.05  30.0  3
 SR5  Var_13    H14  C11  O3   C10   -63.14  30.0  3
 SR5  Var_14    H13  C11  O3   C10    59.44  30.0  3
 SR5  Var_15    C4   C3   C2   C1     60.07  30.0  3
 SR5  Var_16    C5   C3   C2   C1   -177.25  30.0  3
 SR5  Var_17    H4   C3   C2   C1    -60.43  30.0  3
 SR5  Var_18    H5   C4   C3   C2    176.71  30.0  3
 SR5  Var_19    H7   C4   C3   C2    -63.32  30.0  3
 SR5  Var_20    H6   C4   C3   C2     57.53  30.0  3
 SR5  Var_21    H9   C5   C3   C2    178.01  30.0  3
 SR5  Var_22    H8   C5   C3   C2    -62.29  30.0  3
 SR5  Var_23    H10  C5   C3   C2     57.82  30.0  3
 SR5  Var_24    H2   C2   C3   C5     61.90  30.0  1
 SR5  Var_25    H3   C2   C3   C5    -54.10  30.0  1
 SR5  Var_26    H5   C4   C3   C5     54.92  30.0  3
 SR5  Var_27    H7   C4   C3   C5    174.89  30.0  3
 SR5  Var_28    H6   C4   C3   C5    -64.25  30.0  3
 SR5  Var_29    H2   C2   C3   C4    -60.78  30.0  1
 SR5  Var_30    H3   C2   C3   C4   -176.78  30.0  1
 SR5  Var_31    H9   C5   C3   C4    -58.13  30.0  3
 SR5  Var_32    H8   C5   C3   C4     61.56  30.0  3
 SR5  Var_33    H10  C5   C3   C4   -178.32  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
 SR5  chir_01  C1  N  C6  C2  positiv

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
 SR5  plan-1  C18  0.020
 SR5  plan-1  N2   0.020
 SR5  plan-1  N1   0.020
 SR5  plan-1  C8   0.020
 SR5  plan-1  C9   0.020
 SR5  plan-1  C17  0.020
 SR5  plan-1  C7   0.020
 SR5  plan-1  C    0.020
 SR5  plan-1  H21  0.020
 SR5  plan-2  C8   0.020
 SR5  plan-2  C9   0.020
 SR5  plan-2  C15  0.020
 SR5  plan-2  O4   0.020
 SR5  plan-2  C14  0.020
 SR5  plan-2  C13  0.020
 SR5  plan-2  C12  0.020
 SR5  plan-2  C10  0.020
 SR5  plan-2  O3   0.020
 SR5  plan-2  H17  0.020
 SR5  plan-2  H16  0.020
 SR5  plan-2  H15  0.020
 SR5  plan-3  CL   0.020
 SR5  plan-3  C22  0.020
 SR5  plan-3  C21  0.020
 SR5  plan-3  C20  0.020
 SR5  plan-3  C23  0.020
 SR5  plan-3  C24  0.020
 SR5  plan-3  C19  0.020
 SR5  plan-3  N3   0.020
 SR5  plan-3  C25  0.020
 SR5  plan-3  C26  0.020
 SR5  plan-3  C18  0.020
 SR5  plan-3  N2   0.020
 SR5  plan-3  H23  0.020
 SR5  plan-3  H22  0.020
 SR5  plan-3  H24  0.020
 SR5  plan-3  H25  0.020
 SR5  plan-3  H26  0.020
 SR5  plan-4  C7   0.020
 SR5  plan-4  C    0.020
 SR5  plan-4  O    0.020
 SR5  plan-4  N    0.020
 SR5  plan-4  C1   0.020
 SR5  plan-4  H1   0.020
 SR5  plan-5  C1   0.020
 SR5  plan-5  C6   0.020
 SR5  plan-5  O2   0.020
 SR5  plan-5  O1   0.020
 SR5  plan-5  H11  0.020

