# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Nov 20 00:11:25 2022
#   Inital geometry file: a 143 line input string
#   Ligand name: (2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1cn(c2ccccc12)[S](=O)(=O)c3cccc4cccnc34)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
 SR9  SR9  "(2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid"  ligand  56  33  .  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_SR9
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
 SR9  O3   O  O     0  -0.434  -21.6179  11.1451  14.9047
 SR9  C23  C  C     0   0.536  -22.4626  11.9265  15.2613
 SR9  O4   O  OH1   0  -0.587  -23.7506  11.6269  15.3539
 SR9  C4   C  CH1   0  -0.150  -22.1606  13.3435  15.7230
 SR9  C3   C  CH2   0  -0.468  -22.0174  13.3892  17.2501
 SR9  C1   C  CH1   0  -0.246  -20.8753  12.5678  17.8485
 SR9  C2   C  CH3   0  -0.649  -20.9288  12.6775  19.3697
 SR9  C    C  CH3   0  -0.658  -19.5117  13.0151  17.3317
 SR9  N    N  NH1   0  -0.673  -23.1869  14.2761  15.3275
 SR9  C5   C  C     0   0.505  -23.4747  14.4773  14.0251
 SR9  O    O  O     0  -0.480  -22.8792  13.8813  13.1363
 SR9  C6   C  CR5   0  -0.151  -24.5348  15.4524  13.7278
 SR9  C22  C  CR56  0   0.085  -25.2690  15.5537  12.4903
 SR9  C21  C  CR16  0  -0.365  -25.2361  14.8471  11.2861
 SR9  C20  C  CR16  0  -0.250  -26.1092  15.2120  10.2791
 SR9  C19  C  CR16  0  -0.270  -27.0158  16.2633  10.4530
 SR9  C18  C  CR16  0  -0.281  -27.0769  16.9735  11.6385
 SR9  C17  C  CR56  0   0.393  -26.1906  16.6034  12.6432
 SR9  N1   N  NR5   0  -0.749  -26.0008  17.1230  13.9212
 SR9  C7   C  CR15  0   0.009  -24.9955  16.4316  14.5514
 SR9  S    S  S     0   1.397  -26.8021  18.4512  14.5899
 SR9  O1   O  OS    0  -0.604  -26.2859  18.5903  15.9324
 SR9  O2   O  OS    0  -0.608  -28.2166  18.2267  14.3796
 SR9  C8   C  CR6   0  -0.271  -26.3042  19.7957  13.5629
 SR9  C16  C  CR66  0   0.315  -24.9293  20.1246  13.4420
 SR9  N2   N  N     0  -0.432  -24.0085  19.3763  14.0779
 SR9  C15  C  CR16  0  -0.057  -22.7480  19.6936  13.9341
 SR9  C14  C  CR16  0  -0.322  -22.2939  20.7747  13.1534
 SR9  C13  C  CR16  0  -0.169  -23.2158  21.5432  12.5021
 SR9  C12  C  CR66  0   0.074  -24.5863  21.2315  12.6305
 SR9  C11  C  CR16  0  -0.283  -25.6018  21.9737  11.9881
 SR9  C10  C  CR16  0  -0.245  -26.9168  21.6298  12.1350
 SR9  C9   C  CR16  0  -0.251  -27.2758  20.5262  12.9297
 SR9  H22  H  HOH1  0   0.480  -23.8951  10.7057  15.0888
 SR9  H9   H  HCH1  0   0.285  -21.2156  13.6285  15.2560
 SR9  H7   H  HCH2  0   0.252  -21.8717  14.4385  17.5273
 SR9  H8   H  HCH2  0   0.250  -22.9654  13.0781  17.7014
 SR9  H3   H  HCH1  0   0.229  -21.0155  11.5137  17.5889
 SR9  H5   H  HCH3  0   0.229  -20.1484  12.0722  19.8327
 SR9  H4   H  HCH3  0   0.216  -20.7825  13.7109  19.6932
 SR9  H6   H  HCH3  0   0.227  -21.8892  12.3399  19.7628
 SR9  H    H  HCH3  0   0.231  -18.7112  12.4725  17.8366
 SR9  H2   H  HCH3  0   0.229  -19.3926  12.8425  16.2618
 SR9  H1   H  HCH3  0   0.217  -19.3579  14.0808  17.5176
 SR9  H10  H  HNH1  0   0.411  -23.8103  14.6192  16.0412
 SR9  H21  H  HCR6  0   0.254  -24.5381  14.0352  11.1430
 SR9  H20  H  HCR6  0   0.257  -26.0933  14.6760   9.3393
 SR9  H19  H  HCR6  0   0.261  -27.6892  16.5254   9.6479
 SR9  H18  H  HCR6  0   0.275  -27.7933  17.7733  11.7577
 SR9  H11  H  HCR5  0   0.324  -24.6768  16.7116  15.5420
 SR9  H17  H  HCR6  0   0.276  -22.0299  19.0715  14.4567
 SR9  H16  H  HCR6  0   0.282  -21.2349  20.9779  13.0803
 SR9  H15  H  HCR6  0   0.286  -22.9154  22.3841  11.8896
 SR9  H14  H  HCR6  0   0.284  -25.3218  22.8211  11.3747
 SR9  H13  H  HCR6  0   0.283  -27.6930  22.1978  11.6419
 SR9  H12  H  HCR6  0   0.301  -28.3204  20.2652  13.0278

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
 SR9  C20  C19  aromatic  1.399  0.020  1.399
 SR9  C20  C21  aromatic  1.382  0.020  1.382
 SR9  C19  C18  aromatic  1.383  0.020  1.383
 SR9  C11  C10  aromatic  1.367  0.020  1.367
 SR9  C11  C12  aromatic  1.412  0.020  1.412
 SR9  C21  C22  aromatic  1.397  0.020  1.397
 SR9  C18  C17  aromatic  1.390  0.020  1.390
 SR9  C13  C12  aromatic  1.411  0.020  1.411
 SR9  C13  C14  aromatic  1.366  0.020  1.366
 SR9  C10  C9   aromatic  1.407  0.020  1.407
 SR9  C12  C16  aromatic  1.415  0.020  1.415
 SR9  C14  C15  aromatic  1.409  0.020  1.409
 SR9  C22  C17  aromatic  1.405  0.020  1.405
 SR9  C22  C6   aromatic  1.442  0.020  1.442
 SR9  C17  N1   aromatic  1.393  0.020  1.393
 SR9  C9   C8   aromatic  1.371  0.020  1.371
 SR9  C16  C8   aromatic  1.419  0.020  1.419
 SR9  C16  N2   aromatic  1.346  0.020  1.346
 SR9  C8   S    single    1.764  0.020  1.764
 SR9  C15  N2   aromatic  1.308  0.020  1.308
 SR9  O    C5   double    1.225  0.020  1.225
 SR9  C6   C5   single    1.471  0.020  1.471
 SR9  C6   C7   aromatic  1.360  0.020  1.360
 SR9  N1   S    single    1.689  0.020  1.689
 SR9  N1   C7   aromatic  1.373  0.020  1.373
 SR9  C5   N    single    1.349  0.020  1.349
 SR9  S    O2   double    1.447  0.020  1.447
 SR9  S    O1   double    1.445  0.020  1.445
 SR9  O3   C23  double    1.205  0.020  1.205
 SR9  N    C4   single    1.442  0.020  1.442
 SR9  C23  O4   single    1.326  0.020  1.326
 SR9  C23  C4   single    1.521  0.020  1.521
 SR9  C4   C3   single    1.534  0.020  1.534
 SR9  C3   C1   single    1.529  0.020  1.529
 SR9  C    C1   single    1.525  0.020  1.525
 SR9  C1   C2   single    1.526  0.020  1.526
 SR9  O4   H22  single    0.850  0.020  0.980
 SR9  C4   H9   single    0.970  0.020  1.090
 SR9  C3   H7   single    0.970  0.020  1.090
 SR9  C3   H8   single    0.970  0.020  1.090
 SR9  C1   H3   single    0.970  0.020  1.090
 SR9  C2   H5   single    0.970  0.020  1.090
 SR9  C2   H4   single    0.970  0.020  1.090
 SR9  C2   H6   single    0.970  0.020  1.090
 SR9  C    H    single    0.970  0.020  1.090
 SR9  C    H2   single    0.970  0.020  1.090
 SR9  C    H1   single    0.970  0.020  1.090
 SR9  N    H10  single    0.860  0.020  1.020
 SR9  C21  H21  single    0.930  0.020  1.080
 SR9  C20  H20  single    0.930  0.020  1.080
 SR9  C19  H19  single    0.930  0.020  1.080
 SR9  C18  H18  single    0.930  0.020  1.080
 SR9  C7   H11  single    0.930  0.020  1.080
 SR9  C15  H17  single    0.930  0.020  1.080
 SR9  C14  H16  single    0.930  0.020  1.080
 SR9  C13  H15  single    0.930  0.020  1.080
 SR9  C11  H14  single    0.930  0.020  1.080
 SR9  C10  H13  single    0.930  0.020  1.080
 SR9  C9   H12  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
 SR9  C4   C23  O4   112.48  3.000
 SR9  C4   C23  O3   123.71  3.000
 SR9  O4   C23  O3   123.74  3.000
 SR9  H22  O4   C23  109.90  3.000
 SR9  H9   C4   N    109.26  3.000
 SR9  H9   C4   C3   109.71  3.000
 SR9  N    C4   C3   108.67  3.000
 SR9  H9   C4   C23  106.57  3.000
 SR9  C3   C4   C23  110.39  3.000
 SR9  N    C4   C23  112.21  3.000
 SR9  H8   C3   H7   106.44  3.000
 SR9  H8   C3   C1   109.44  3.000
 SR9  H7   C3   C1   108.44  3.000
 SR9  H8   C3   C4   108.72  3.000
 SR9  H7   C3   C4   107.03  3.000
 SR9  C1   C3   C4   116.31  3.000
 SR9  H3   C1   C    108.46  3.000
 SR9  H3   C1   C2   107.53  3.000
 SR9  C    C1   C2   110.37  3.000
 SR9  H3   C1   C3   109.20  3.000
 SR9  C2   C1   C3   108.98  3.000
 SR9  C    C1   C3   112.19  3.000
 SR9  H6   C2   H4   107.68  3.000
 SR9  H6   C2   H5   107.76  3.000
 SR9  H4   C2   H5   107.66  3.000
 SR9  H6   C2   C1   111.57  3.000
 SR9  H4   C2   C1   111.00  3.000
 SR9  H5   C2   C1   110.98  3.000
 SR9  H1   C    H2   107.82  3.000
 SR9  H1   C    H    107.65  3.000
 SR9  H2   C    H    107.17  3.000
 SR9  H1   C    C1   110.75  3.000
 SR9  H2   C    C1   112.56  3.000
 SR9  H    C    C1   110.69  3.000
 SR9  H10  N    C5   120.06  3.000
 SR9  H10  N    C4   117.79  3.000
 SR9  C5   N    C4   120.88  3.000
 SR9  C6   C5   O    121.77  3.000
 SR9  C6   C5   N    116.61  3.000
 SR9  O    C5   N    121.62  3.000
 SR9  C7   C6   C22  107.25  3.000
 SR9  C7   C6   C5   126.81  3.000
 SR9  C22  C6   C5   125.94  3.000
 SR9  C17  C22  C21  119.15  3.000
 SR9  C17  C22  C6   107.04  3.000
 SR9  C21  C22  C6   133.81  3.000
 SR9  H21  C21  C20  120.68  3.000
 SR9  H21  C21  C22  120.64  3.000
 SR9  C20  C21  C22  118.68  3.000
 SR9  H20  C20  C19  119.32  3.000
 SR9  H20  C20  C21  119.53  3.000
 SR9  C19  C20  C21  121.15  3.000
 SR9  H19  C19  C18  119.07  3.000
 SR9  H19  C19  C20  119.53  3.000
 SR9  C18  C19  C20  121.39  3.000
 SR9  H18  C18  C17  122.70  3.000
 SR9  H18  C18  C19  120.26  3.000
 SR9  C17  C18  C19  117.04  3.000
 SR9  N1   C17  C18  130.61  3.000
 SR9  N1   C17  C22  106.81  3.000
 SR9  C18  C17  C22  122.58  3.000
 SR9  S    N1   C7   124.16  3.000
 SR9  C7   N1   C17  109.45  3.000
 SR9  S    N1   C17  126.30  3.000
 SR9  H11  C7   N1   120.50  3.000
 SR9  H11  C7   C6   130.06  3.000
 SR9  N1   C7   C6   109.43  3.000
 SR9  C8   S    O2   108.03  3.000
 SR9  O2   S    O1   119.93  3.000
 SR9  C8   S    O1   111.52  3.000
 SR9  O1   S    N1   105.90  3.000
 SR9  O2   S    N1   106.51  3.000
 SR9  C8   S    N1   103.59  3.000
 SR9  C9   C8   C16  121.60  3.000
 SR9  C16  C8   S    119.99  3.000
 SR9  C9   C8   S    118.37  3.000
 SR9  C12  C16  N2   122.69  3.000
 SR9  N2   C16  C8   119.59  3.000
 SR9  C12  C16  C8   117.72  3.000
 SR9  C15  N2   C16  118.20  3.000
 SR9  H17  C15  C14  119.60  3.000
 SR9  H17  C15  N2   116.50  3.000
 SR9  C14  C15  N2   123.90  3.000
 SR9  H16  C14  C13  121.57  3.000
 SR9  H16  C14  C15  119.84  3.000
 SR9  C13  C14  C15  118.59  3.000
 SR9  H15  C13  C12  119.50  3.000
 SR9  H15  C13  C14  121.30  3.000
 SR9  C12  C13  C14  119.20  3.000
 SR9  C11  C12  C13  122.73  3.000
 SR9  C13  C12  C16  117.41  3.000
 SR9  C11  C12  C16  119.85  3.000
 SR9  H14  C11  C10  120.42  3.000
 SR9  H14  C11  C12  118.88  3.000
 SR9  C10  C11  C12  120.70  3.000
 SR9  H13  C10  C9   119.13  3.000
 SR9  H13  C10  C11  120.64  3.000
 SR9  C9   C10  C11  120.23  3.000
 SR9  H12  C9   C10  119.16  3.000
 SR9  H12  C9   C8   120.95  3.000
 SR9  C10  C9   C8   119.89  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
 SR9  CONST_01  C20  C21  C22  C6    180.00   0.0  0
 SR9  CONST_02  C18  C17  C22  C6    180.00   0.0  0
 SR9  CONST_03  N1   C17  C22  C6      0.00   0.0  0
 SR9  CONST_04  C17  N1   C7   C6      0.00   0.0  0
 SR9  CONST_05  C19  C20  C21  C22     0.00   0.0  0
 SR9  CONST_06  C19  C18  C17  C22     0.00   0.0  0
 SR9  CONST_07  C7   N1   C17  C22     0.00   0.0  0
 SR9  CONST_08  N1   C7   C6   C22     0.00   0.0  0
 SR9  CONST_09  C18  C19  C20  C21     0.00   0.0  0
 SR9  CONST_10  C18  C17  C22  C21     0.00   0.0  0
 SR9  CONST_11  N1   C17  C22  C21   180.00   0.0  0
 SR9  CONST_12  C7   C6   C22  C21   180.00   0.0  0
 SR9  CONST_13  C17  C18  C19  C20     0.00   0.0  0
 SR9  CONST_14  C17  C22  C21  C20     0.00   0.0  0
 SR9  CONST_15  N1   C17  C18  C19   180.00   0.0  0
 SR9  CONST_16  C7   N1   C17  C18   180.00   0.0  0
 SR9  CONST_17  C7   C6   C22  C17     0.00   0.0  0
 SR9  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 SR9  CONST_19  C11  C12  C16  C8      0.00   0.0  0
 SR9  CONST_20  C13  C12  C16  C8    180.00   0.0  0
 SR9  CONST_21  C15  N2   C16  C8    180.00   0.0  0
 SR9  CONST_22  C10  C11  C12  C16     0.00   0.0  0
 SR9  CONST_23  C14  C13  C12  C16     0.00   0.0  0
 SR9  CONST_24  C10  C9   C8   C16     0.00   0.0  0
 SR9  CONST_25  C14  C15  N2   C16     0.00   0.0  0
 SR9  CONST_26  C11  C12  C16  N2    180.00   0.0  0
 SR9  CONST_27  C13  C12  C16  N2      0.00   0.0  0
 SR9  CONST_28  C9   C8   C16  N2    180.00   0.0  0
 SR9  CONST_29  C13  C14  C15  N2      0.00   0.0  0
 SR9  CONST_30  C12  C13  C14  C15     0.00   0.0  0
 SR9  CONST_31  C12  C16  N2   C15     0.00   0.0  0
 SR9  CONST_32  C11  C12  C13  C14   180.00   0.0  0
 SR9  CONST_33  C10  C11  C12  C13   180.00   0.0  0
 SR9  CONST_34  C9   C10  C11  C12     0.00   0.0  0
 SR9  CONST_35  C9   C8   C16  C12     0.00   0.0  0
 SR9  CONST_36  C21  C22  C6   C5      0.00   0.0  0
 SR9  CONST_37  C17  C22  C6   C5    180.00   0.0  0
 SR9  CONST_38  N1   C7   C6   C5    180.00   0.0  0
 SR9  CONST_39  S    N1   C7   C6    180.00   0.0  0
 SR9  CONST_40  S    N1   C17  C22   180.00   0.0  0
 SR9  CONST_41  S    N1   C17  C18     0.00   0.0  0
 SR9  CONST_42  C10  C9   C8   S     180.00   0.0  0
 SR9  CONST_43  C12  C16  C8   S     180.00   0.0  0
 SR9  CONST_44  N2   C16  C8   S       0.00   0.0  0
 SR9  CONST_45  H21  C21  C22  C6      0.00   0.0  0
 SR9  CONST_46  H20  C20  C21  C22   180.00   0.0  0
 SR9  CONST_47  H18  C18  C17  C22   180.00   0.0  0
 SR9  CONST_48  H11  C7   C6   C22   180.00   0.0  0
 SR9  CONST_49  H19  C19  C20  C21   180.00   0.0  0
 SR9  CONST_50  H18  C18  C19  C20   180.00   0.0  0
 SR9  CONST_51  H21  C21  C20  C19   180.00   0.0  0
 SR9  CONST_52  H20  C20  C19  C18   180.00   0.0  0
 SR9  CONST_53  H19  C19  C18  C17   180.00   0.0  0
 SR9  CONST_54  H21  C21  C22  C17   180.00   0.0  0
 SR9  CONST_55  H11  C7   N1   C17   180.00   0.0  0
 SR9  CONST_56  H18  C18  C17  N1      0.00   0.0  0
 SR9  CONST_57  H13  C10  C9   C8    180.00   0.0  0
 SR9  CONST_58  H14  C11  C12  C16   180.00   0.0  0
 SR9  CONST_59  H15  C13  C12  C16   180.00   0.0  0
 SR9  CONST_60  H12  C9   C8   C16   180.00   0.0  0
 SR9  CONST_61  H17  C15  N2   C16   180.00   0.0  0
 SR9  CONST_62  H16  C14  C15  N2    180.00   0.0  0
 SR9  CONST_63  H15  C13  C14  C15   180.00   0.0  0
 SR9  CONST_64  H14  C11  C12  C13     0.00   0.0  0
 SR9  CONST_65  H17  C15  C14  C13   180.00   0.0  0
 SR9  CONST_66  H13  C10  C11  C12   180.00   0.0  0
 SR9  CONST_67  H16  C14  C13  C12   180.00   0.0  0
 SR9  CONST_68  H12  C9   C10  C11   180.00   0.0  0
 SR9  CONST_69  H15  C13  C12  C11     0.00   0.0  0
 SR9  CONST_70  H14  C11  C10  C9    180.00   0.0  0
 SR9  CONST_71  C6   C5   N    C4    180.00   0.0  0
 SR9  CONST_72  H10  N    C5   C6      0.00   0.0  0
 SR9  CONST_73  O    C5   N    C4      0.00   0.0  0
 SR9  CONST_74  H10  N    C5   O     180.00   0.0  0
 SR9  CONST_75  H22  O4   C23  O3      0.00   0.0  0
 SR9  CONST_76  H22  O4   C23  C4    180.00   0.0  0
 SR9  Var_01    C8   S    N1   C17   -63.41  30.0  2
 SR9  Var_02    C9   C8   S    N1    122.60  30.0  2
 SR9  Var_03    C16  C8   S    N1    -59.39  30.0  2
 SR9  Var_04    C8   S    N1   C7    112.85  30.0  2
 SR9  Var_05    C22  C6   C5   N    -161.02  30.0  2
 SR9  Var_06    C7   C6   C5   N      19.84  30.0  2
 SR9  Var_07    C22  C6   C5   O      19.24  30.0  2
 SR9  Var_08    C7   C6   C5   O    -159.90  30.0  2
 SR9  Var_09    O2   S    N1   C17    50.40  30.0  2
 SR9  Var_10    O1   S    N1   C17   179.12  30.0  2
 SR9  Var_11    O2   S    N1   C7   -133.33  30.0  2
 SR9  Var_12    O1   S    N1   C7     -4.61  30.0  2
 SR9  Var_13    C9   C8   S    O1   -123.93  30.0  2
 SR9  Var_14    C16  C8   S    O1     54.08  30.0  2
 SR9  Var_15    C9   C8   S    O2      9.89  30.0  2
 SR9  Var_16    C16  C8   S    O2   -172.10  30.0  2
 SR9  Var_17    C    C1   C3   C4     60.20  30.0  3
 SR9  Var_18    C2   C1   C3   C4   -177.27  30.0  3
 SR9  Var_19    H3   C1   C3   C4    -60.07  30.0  3
 SR9  Var_20    H    C    C1   C3    175.16  30.0  3
 SR9  Var_21    H2   C    C1   C3    -64.93  30.0  3
 SR9  Var_22    H1   C    C1   C3     55.85  30.0  3
 SR9  Var_23    H5   C2   C1   C3    177.90  30.0  3
 SR9  Var_24    H4   C2   C1   C3    -62.41  30.0  3
 SR9  Var_25    H6   C2   C1   C3     57.70  30.0  3
 SR9  Var_26    H7   C3   C1   C2     62.12  30.0  2
 SR9  Var_27    H8   C3   C1   C2    -53.61  30.0  2
 SR9  Var_28    H    C    C1   C2     53.41  30.0  3
 SR9  Var_29    H2   C    C1   C2    173.33  30.0  3
 SR9  Var_30    H1   C    C1   C2    -65.90  30.0  3
 SR9  Var_31    H7   C3   C1   C     -60.41  30.0  2
 SR9  Var_32    H8   C3   C1   C    -176.14  30.0  2
 SR9  Var_33    H5   C2   C1   C     -58.48  30.0  3
 SR9  Var_34    H4   C2   C1   C      61.21  30.0  3
 SR9  Var_35    H6   C2   C1   C    -178.68  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
 SR9  chir_01  C4  N  C23  C3  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
 SR9  plan-1  C5   0.020
 SR9  plan-1  C6   0.020
 SR9  plan-1  C22  0.020
 SR9  plan-1  C21  0.020
 SR9  plan-1  C20  0.020
 SR9  plan-1  C19  0.020
 SR9  plan-1  C18  0.020
 SR9  plan-1  C17  0.020
 SR9  plan-1  N1   0.020
 SR9  plan-1  C7   0.020
 SR9  plan-1  S    0.020
 SR9  plan-1  H21  0.020
 SR9  plan-1  H20  0.020
 SR9  plan-1  H19  0.020
 SR9  plan-1  H18  0.020
 SR9  plan-1  H11  0.020
 SR9  plan-2  S    0.020
 SR9  plan-2  C8   0.020
 SR9  plan-2  C16  0.020
 SR9  plan-2  N2   0.020
 SR9  plan-2  C15  0.020
 SR9  plan-2  C14  0.020
 SR9  plan-2  C13  0.020
 SR9  plan-2  C12  0.020
 SR9  plan-2  C11  0.020
 SR9  plan-2  C10  0.020
 SR9  plan-2  C9   0.020
 SR9  plan-2  H17  0.020
 SR9  plan-2  H16  0.020
 SR9  plan-2  H15  0.020
 SR9  plan-2  H14  0.020
 SR9  plan-2  H13  0.020
 SR9  plan-2  H12  0.020
 SR9  plan-3  C4   0.020
 SR9  plan-3  N    0.020
 SR9  plan-3  C5   0.020
 SR9  plan-3  O    0.020
 SR9  plan-3  C6   0.020
 SR9  plan-3  H10  0.020
 SR9  plan-4  O3   0.020
 SR9  plan-4  C23  0.020
 SR9  plan-4  O4   0.020
 SR9  plan-4  C4   0.020
 SR9  plan-4  H22  0.020

