# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug 11 06:35:02 2021
#   Inital geometry file: a 214 line input string
#   Ligand name: 2-[(4-{(2S)-2-(acetylamino)-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(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
 901  901  '2-[(4-{(2S)-2-(acetylamino)-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoic acid'  ligand  87  47  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_901
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
 901  O6    O  OH1   0  -0.474  37.4934  29.7685  21.8426
 901  C24   C  C     0   0.460  36.8976  29.0709  22.7939
 901  O7    O  O     0  -0.454  36.7290  29.5185  23.8904
 901  C8    C  C     0   0.404  36.5581  27.6137  22.4627
 901  O5    O  O     0  -0.297  37.0580  26.7435  23.1365
 901  N4    N  NT    0  -0.642  35.7528  27.4089  21.3835
 901  C26   C  CR6   0   0.227  35.5280  26.0824  20.9260
 901  C27   C  CR16  0  -0.277  34.2161  25.6465  20.7921
 901  C28   C  CR16  0  -0.216  33.9416  24.3616  20.3522
 901  C29   C  CR16  0  -0.233  34.9797  23.4884  20.0677
 901  C30   C  CR16  0  -0.261  36.2884  23.9143  20.2166
 901  C25   C  CR6   0  -0.189  36.5848  25.2143  20.6213
 901  C31   C  C     0   0.468  38.0327  25.5603  20.6846
 901  O9    O  O     0  -0.576  38.8883  24.7478  20.9274
 901  O10   O  OH1   0  -0.292  38.3018  26.8275  20.3934
 901  C2    C  CR6   0   0.111  34.8733  28.4511  20.9544
 901  C3    C  CR16  0  -0.253  34.0406  29.0367  21.9040
 901  C4    C  CR16  0  -0.258  33.1881  30.0679  21.5534
 901  C5    C  CR6   0   0.059  33.1324  30.5107  20.2378
 901  C6    C  CR16  0  -0.299  33.9477  29.8884  19.2985
 901  C1    C  CR6   0   0.217  34.8315  28.8621  19.6203
 901  C32   C  CH2   0  -0.615  35.7051  28.2978  18.5310
 901  C33   C  CH3   0  -0.660  36.8800  29.2100  18.1870
 901  C7    C  CH2   0  -0.539  32.2363  31.6431  19.8157
 901  C9    C  CH1   0  -0.179  31.0766  31.1995  18.9109
 901  N1    N  NH1   0  -0.573  30.5987  32.2285  18.0098
 901  C10   C  C     0   0.425  30.0434  33.4265  18.3119
 901  O4    O  O     0  -0.504  29.7481  34.2170  17.4282
 901  C23   C  CH3   0  -0.766  29.8355  33.7668  19.7644
 901  C11   C  C     0   0.550  29.9482  30.5101  19.6945
 901  O8    O  O     0  -0.498  30.1409  30.0773  20.8194
 901  N2    N  NH1   0  -0.484  28.7973  30.3800  19.0230
 901  C12   C  CH2   0  -0.332  27.6409  29.6478  19.4950
 901  C13   C  CH2   0  -0.452  26.4563  30.5450  19.8287
 901  C15   C  CH2   0  -0.470  26.6714  31.4020  21.0691
 901  C14   C  CH2   0  -0.539  25.4842  32.3092  21.3732
 901  C16   C  C     0   0.477  24.2425  31.5279  21.7335
 901  O1    O  O     0  -0.355  24.2576  30.6268  22.5610
 901  N3    N  NH1   0  -0.650  23.1041  31.8994  21.1200
 901  C17   C  CH1   0  -0.144  21.8594  31.2416  21.4072
 901  C22   C  C     0   0.502  21.8121  29.8061  20.9128
 901  O2    O  O     0  -0.439  21.0789  28.9770  21.3913
 901  O3    O  OH1   0  -0.519  22.6101  29.5792  19.8832
 901  C18   C  CH2   0  -0.471  20.6837  32.0216  20.8168
 901  C34   C  CH2   0  -0.508  20.5875  33.4540  21.3295
 901  S1    S  S2    0  -0.212  20.5483  33.6256  23.1311
 901  C35   C  CH3   0  -0.773  18.9438  32.8845  23.5070
 901  HO6   H  HOH1  0   0.483  37.6088  29.2687  21.0223
 901  H27   H  HCR6  0   0.287  33.4005  26.3141  21.0361
 901  H28   H  HCR6  0   0.260  32.9134  24.0436  20.2460
 901  H29   H  HCR6  0   0.257  34.7735  22.4816  19.7318
 901  H30   H  HCR6  0   0.275  37.0983  23.2336  19.9923
 901  H10   H  HOH1  0   0.524  39.2593  26.9776  20.4376
 901  H3    H  HCR6  0   0.274  34.0409  28.6680  22.9224
 901  H4    H  HCR6  0   0.259  32.5523  30.5150  22.3049
 901  H6    H  HCR6  0   0.204  33.9096  30.2220  18.2658
 901  H321  H  HCH2  0   0.264  36.0809  27.3097  18.7885
 901  H322  H  HCH2  0   0.269  35.0922  28.1629  17.6375
 901  H331  H  HCH3  0   0.221  37.4244  28.8198  17.3273
 901  H332  H  HCH3  0   0.286  36.5479  30.2192  17.9443
 901  H333  H  HCH3  0   0.198  37.5990  29.2859  19.0038
 901  H71   H  HCH2  0   0.261  31.8694  32.1724  20.6949
 901  H72   H  HCH2  0   0.250  32.8330  32.3549  19.2403
 901  H9    H  HCH1  0   0.306  31.4599  30.4230  18.2439
 901  HN1   H  HNH1  0   0.385  30.8021  32.0900  17.0309
 901  H231  H  HCH3  0   0.268  29.0434  34.5068  19.8502
 901  H232  H  HCH3  0   0.255  29.5860  32.9192  20.3981
 901  H233  H  HCH3  0   0.238  30.7503  34.2103  20.1624
 901  HN2   H  HNH1  0   0.424  28.7452  30.7676  18.0941
 901  H121  H  HCH2  0   0.220  27.3552  28.9327  18.7212
 901  H122  H  HCH2  0   0.280  27.9357  29.0704  20.3704
 901  H131  H  HCH2  0   0.223  26.2341  31.1842  18.9680
 901  H132  H  HCH2  0   0.222  25.5832  29.9006  19.9640
 901  H151  H  HCH2  0   0.273  26.8723  30.7636  21.9325
 901  H152  H  HCH2  0   0.202  27.5532  32.0332  20.9402
 901  H141  H  HCH2  0   0.301  25.7075  32.9386  22.2357
 901  H142  H  HCH2  0   0.236  25.3017  32.9878  20.5365
 901  HN3   H  HNH1  0   0.372  23.1447  32.5671  20.3673
 901  H17   H  HCH1  0   0.256  21.7232  31.1950  22.4908
 901  HO3   H  HOH1  0   0.487  22.5272  28.6567  19.5986
 901  H181  H  HCH2  0   0.255  20.7627  32.0536  19.7260
 901  H182  H  HCH2  0   0.271  19.7627  31.4828  21.0431
 901  H341  H  HCH2  0   0.301  21.4428  34.0475  21.0034
 901  H342  H  HCH2  0   0.292  19.6987  33.9278  20.9089
 901  H351  H  HCH3  0   0.339  18.7680  33.0206  24.5726
 901  H352  H  HCH3  0   0.252  18.1459  33.3810  22.9565
 901  H353  H  HCH3  0   0.277  18.9238  31.8176  23.2915

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
 901  O6   C24   single    1.322  0.020  1.322
 901  O6   HO6   single    0.850  0.020  0.980
 901  C24  O7    double    1.196  0.020  1.196
 901  C24  C8    single    1.532  0.020  1.532
 901  C8   O5    double    1.209  0.020  1.209
 901  C8   N4    single    1.362  0.020  1.362
 901  N4   C26   single    1.421  0.020  1.421
 901  N4   C2    single    1.430  0.020  1.430
 901  C26  C27   aromatic  1.389  0.020  1.389
 901  C26  C25   aromatic  1.401  0.020  1.401
 901  C27  C28   aromatic  1.386  0.020  1.386
 901  C27  H27   single    0.930  0.020  1.080
 901  C28  C29   aromatic  1.386  0.020  1.386
 901  C28  H28   single    0.930  0.020  1.080
 901  C29  C30   aromatic  1.384  0.020  1.384
 901  C29  H29   single    0.930  0.020  1.080
 901  C30  C25   aromatic  1.393  0.020  1.393
 901  C30  H30   single    0.930  0.020  1.080
 901  C25  C31   single    1.490  0.020  1.490
 901  C31  O9    double    1.205  0.020  1.205
 901  C31  O10   single    1.328  0.020  1.328
 901  O10  H10   single    0.850  0.020  0.980
 901  C2   C3    aromatic  1.392  0.020  1.392
 901  C2   C1    aromatic  1.397  0.020  1.397
 901  C3   C4    aromatic  1.383  0.020  1.383
 901  C3   H3    single    0.930  0.020  1.080
 901  C4   C5    aromatic  1.389  0.020  1.389
 901  C4   H4    single    0.930  0.020  1.080
 901  C5   C6    aromatic  1.391  0.020  1.391
 901  C5   C7    single    1.504  0.020  1.504
 901  C6   C1    aromatic  1.392  0.020  1.392
 901  C6   H6    single    0.930  0.020  1.080
 901  C1   C32   single    1.506  0.020  1.506
 901  C32  C33   single    1.527  0.020  1.527
 901  C32  H321  single    0.970  0.020  1.090
 901  C32  H322  single    0.970  0.020  1.090
 901  C33  H331  single    0.970  0.020  1.090
 901  C33  H332  single    0.970  0.020  1.090
 901  C33  H333  single    0.970  0.020  1.090
 901  C7   C9    single    1.536  0.020  1.536
 901  C7   H71   single    0.970  0.020  1.090
 901  C7   H72   single    0.970  0.020  1.090
 901  C9   N1    single    1.449  0.020  1.449
 901  C9   C11   single    1.537  0.020  1.537
 901  C9   H9    single    0.970  0.020  1.090
 901  N1   C10   single    1.355  0.020  1.355
 901  N1   HN1   single    0.860  0.020  1.020
 901  C10  O4    double    1.222  0.020  1.222
 901  C10  C23   single    1.506  0.020  1.506
 901  C23  H231  single    0.970  0.020  1.090
 901  C23  H232  single    0.970  0.020  1.090
 901  C23  H233  single    0.970  0.020  1.090
 901  C11  O8    double    1.221  0.020  1.221
 901  C11  N2    single    1.339  0.020  1.339
 901  N2   C12   single    1.448  0.020  1.448
 901  N2   HN2   single    0.860  0.020  1.020
 901  C12  C13   single    1.523  0.020  1.523
 901  C12  H121  single    0.970  0.020  1.090
 901  C12  H122  single    0.970  0.020  1.090
 901  C13  C15   single    1.523  0.020  1.523
 901  C13  H131  single    0.970  0.020  1.090
 901  C13  H132  single    0.970  0.020  1.090
 901  C15  C14   single    1.525  0.020  1.525
 901  C15  H151  single    0.970  0.020  1.090
 901  C15  H152  single    0.970  0.020  1.090
 901  C14  C16   single    1.511  0.020  1.511
 901  C14  H141  single    0.970  0.020  1.090
 901  C14  H142  single    0.970  0.020  1.090
 901  C16  O1    double    1.224  0.020  1.224
 901  C16  N3    single    1.345  0.020  1.345
 901  N3   C17   single    1.437  0.020  1.437
 901  N3   HN3   single    0.860  0.020  1.020
 901  C17  C22   single    1.519  0.020  1.519
 901  C17  C18   single    1.529  0.020  1.529
 901  C17  H17   single    0.970  0.020  1.090
 901  C22  O2    double    1.206  0.020  1.206
 901  C22  O3    single    1.322  0.020  1.322
 901  O3   HO3   single    0.850  0.020  0.980
 901  C18  C34   single    1.525  0.020  1.525
 901  C18  H181  single    0.970  0.020  1.090
 901  C18  H182  single    0.970  0.020  1.090
 901  C34  S1    single    1.810  0.020  1.810
 901  C34  H341  single    0.970  0.020  1.090
 901  C34  H342  single    0.970  0.020  1.090
 901  S1   C35   single    1.807  0.020  1.807
 901  C35  H351  single    0.970  0.020  1.090
 901  C35  H352  single    0.970  0.020  1.090
 901  C35  H353  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
 901  HO6   O6   C24   113.04  3.000
 901  C8    C24  O7    121.51  3.000
 901  C8    C24  O6    116.50  3.000
 901  O7    C24  O6    121.72  3.000
 901  N4    C8   O5    125.30  3.000
 901  N4    C8   C24   116.44  3.000
 901  O5    C8   C24   118.20  3.000
 901  C2    N4   C26   119.12  3.000
 901  C2    N4   C8    119.47  3.000
 901  C26   N4   C8    119.27  3.000
 901  C25   C26  C27   119.80  3.000
 901  C25   C26  N4    121.94  3.000
 901  C27   C26  N4    118.26  3.000
 901  H27   C27  C28   119.64  3.000
 901  H27   C27  C26   119.78  3.000
 901  C28   C27  C26   120.58  3.000
 901  H28   C28  C29   120.44  3.000
 901  H28   C28  C27   119.49  3.000
 901  C29   C28  C27   120.07  3.000
 901  H29   C29  C30   120.02  3.000
 901  H29   C29  C28   120.50  3.000
 901  C30   C29  C28   119.48  3.000
 901  H30   C30  C25   119.22  3.000
 901  H30   C30  C29   119.47  3.000
 901  C25   C30  C29   121.29  3.000
 901  C31   C25  C30   115.83  3.000
 901  C31   C25  C26   125.44  3.000
 901  C30   C25  C26   118.73  3.000
 901  O10   C31  O9    122.96  3.000
 901  O10   C31  C25   114.16  3.000
 901  O9    C31  C25   122.83  3.000
 901  H10   O10  C31   109.74  3.000
 901  C1    C2   C3    120.66  3.000
 901  C1    C2   N4    121.31  3.000
 901  C3    C2   N4    118.03  3.000
 901  H3    C3   C4    119.50  3.000
 901  H3    C3   C2    119.86  3.000
 901  C4    C3   C2    120.62  3.000
 901  H4    C4   C5    120.19  3.000
 901  H4    C4   C3    119.64  3.000
 901  C5    C4   C3    120.16  3.000
 901  C7    C5   C6    119.77  3.000
 901  C7    C5   C4    121.97  3.000
 901  C6    C5   C4    118.25  3.000
 901  H6    C6   C1    117.95  3.000
 901  H6    C6   C5    118.96  3.000
 901  C1    C6   C5    123.09  3.000
 901  C32   C1   C6    118.51  3.000
 901  C32   C1   C2    124.28  3.000
 901  C6    C1   C2    117.18  3.000
 901  H322  C32  H321  105.99  3.000
 901  H322  C32  C33   108.75  3.000
 901  H321  C32  C33   109.28  3.000
 901  H322  C32  C1    108.21  3.000
 901  H321  C32  C1    111.68  3.000
 901  C33   C32  C1    112.67  3.000
 901  H333  C33  H332  107.65  3.000
 901  H333  C33  H331  106.64  3.000
 901  H332  C33  H331  107.95  3.000
 901  H333  C33  C32   112.34  3.000
 901  H332  C33  C32   111.65  3.000
 901  H331  C33  C32   110.38  3.000
 901  H72   C7   H71   107.00  3.000
 901  H72   C7   C9    106.87  3.000
 901  H71   C7   C9    111.17  3.000
 901  H72   C7   C5    108.23  3.000
 901  H71   C7   C5    109.86  3.000
 901  C9    C7   C5    113.42  3.000
 901  H9    C9   C11   104.48  3.000
 901  H9    C9   N1    103.93  3.000
 901  C11   C9   N1    113.17  3.000
 901  H9    C9   C7    107.44  3.000
 901  C11   C9   C7    112.55  3.000
 901  N1    C9   C7    114.21  3.000
 901  HN1   N1   C10   114.85  3.000
 901  HN1   N1   C9    116.06  3.000
 901  C10   N1   C9    128.66  3.000
 901  C23   C10  O4    121.19  3.000
 901  C23   C10  N1    118.13  3.000
 901  O4    C10  N1    120.66  3.000
 901  H233  C23  H232  107.24  3.000
 901  H233  C23  H231  107.77  3.000
 901  H232  C23  H231  108.51  3.000
 901  H233  C23  C10   109.12  3.000
 901  H232  C23  C10   114.68  3.000
 901  H231  C23  C10   109.29  3.000
 901  N2    C11  O8    124.30  3.000
 901  N2    C11  C9    114.77  3.000
 901  O8    C11  C9    120.86  3.000
 901  HN2   N2   C12   116.98  3.000
 901  HN2   N2   C11   117.99  3.000
 901  C12   N2   C11   124.90  3.000
 901  H122  C12  H121  107.05  3.000
 901  H122  C12  C13   110.29  3.000
 901  H121  C12  C13   109.73  3.000
 901  H122  C12  N2    108.30  3.000
 901  H121  C12  N2    108.01  3.000
 901  C13   C12  N2    113.25  3.000
 901  H132  C13  H131  106.21  3.000
 901  H132  C13  C15   110.10  3.000
 901  H131  C13  C15   109.90  3.000
 901  H132  C13  C12   107.52  3.000
 901  H131  C13  C12   109.24  3.000
 901  C15   C13  C12   113.59  3.000
 901  H152  C15  H151  106.42  3.000
 901  H152  C15  C14   107.96  3.000
 901  H151  C15  C14   109.46  3.000
 901  H152  C15  C13   110.07  3.000
 901  H151  C15  C13   109.93  3.000
 901  C14   C15  C13   112.78  3.000
 901  H142  C14  H141  106.34  3.000
 901  H142  C14  C16   111.50  3.000
 901  H141  C14  C16   106.15  3.000
 901  H142  C14  C15   110.29  3.000
 901  H141  C14  C15   109.97  3.000
 901  C16   C14  C15   112.33  3.000
 901  N3    C16  O1    121.48  3.000
 901  N3    C16  C14   116.36  3.000
 901  O1    C16  C14   122.14  3.000
 901  HN3   N3   C17   119.20  3.000
 901  HN3   N3   C16   119.33  3.000
 901  C17   N3   C16   121.02  3.000
 901  H17   C17  C18   107.98  3.000
 901  H17   C17  C22   106.17  3.000
 901  C18   C17  C22   109.41  3.000
 901  H17   C17  N3    109.00  3.000
 901  C18   C17  N3    110.81  3.000
 901  C22   C17  N3    113.24  3.000
 901  O3    C22  O2    123.92  3.000
 901  O3    C22  C17   113.38  3.000
 901  O2    C22  C17   122.65  3.000
 901  HO3   O3   C22   109.90  3.000
 901  H182  C18  H181  106.40  3.000
 901  H182  C18  C34   109.94  3.000
 901  H181  C18  C34   108.20  3.000
 901  H182  C18  C17   108.49  3.000
 901  H181  C18  C17   110.14  3.000
 901  C34   C18  C17   113.45  3.000
 901  H342  C34  H341  106.69  3.000
 901  H342  C34  S1    108.95  3.000
 901  H341  C34  S1    105.24  3.000
 901  H342  C34  C18   109.25  3.000
 901  H341  C34  C18   111.17  3.000
 901  S1    C34  C18   115.16  3.000
 901  C35   S1   C34   100.80  3.000
 901  H353  C35  H352  109.47  3.000
 901  H353  C35  H351  108.26  3.000
 901  H352  C35  H351  108.63  3.000
 901  H353  C35  S1    112.15  3.000
 901  H352  C35  S1    111.00  3.000
 901  H351  C35  S1    107.20  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
 901  CONST_01  C29   C28  C27  C26     0.00   0.0  0
 901  CONST_02  C29   C30  C25  C26     0.00   0.0  0
 901  CONST_03  C30   C25  C26  C27     0.00   0.0  0
 901  CONST_04  C30   C29  C28  C27     0.00   0.0  0
 901  CONST_05  C25   C26  C27  C28     0.00   0.0  0
 901  CONST_06  C25   C30  C29  C28     0.00   0.0  0
 901  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 901  CONST_08  C5    C6   C1   C2      0.00   0.0  0
 901  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 901  CONST_10  C6    C5   C4   C3      0.00   0.0  0
 901  CONST_11  C1    C2   C3   C4      0.00   0.0  0
 901  CONST_12  C1    C6   C5   C4      0.00   0.0  0
 901  CONST_13  C28   C27  C26  N4    180.00   0.0  0
 901  CONST_14  C30   C25  C26  N4    180.00   0.0  0
 901  CONST_15  C4    C3   C2   N4    180.00   0.0  0
 901  CONST_16  C6    C1   C2   N4    180.00   0.0  0
 901  CONST_17  C31   C25  C26  C27   180.00   0.0  0
 901  CONST_18  C31   C25  C30  C29   180.00   0.0  0
 901  CONST_19  C32   C1   C2   C3    180.00   0.0  0
 901  CONST_20  C7    C5   C4   C3    180.00   0.0  0
 901  CONST_21  C32   C1   C6   C5    180.00   0.0  0
 901  CONST_22  C7    C5   C6   C1    180.00   0.0  0
 901  CONST_23  H28   C28  C27  C26   180.00   0.0  0
 901  CONST_24  H30   C30  C25  C26   180.00   0.0  0
 901  CONST_25  H29   C29  C28  C27   180.00   0.0  0
 901  CONST_26  H27   C27  C28  C29   180.00   0.0  0
 901  CONST_27  H4    C4   C3   C2    180.00   0.0  0
 901  CONST_28  H6    C6   C1   C2    180.00   0.0  0
 901  CONST_29  H3    C3   C4   C5    180.00   0.0  0
 901  CONST_30  C26   N4   C8   C24   180.00   0.0  0
 901  CONST_32  C26   N4   C8   O5      0.00   0.0  0
 901  CONST_34  H10   O10  C31  C25   180.00   0.0  0
 901  CONST_35  O4    C10  N1   C9    180.00   0.0  0
 901  CONST_36  C23   C10  N1   C9      0.00   0.0  0
 901  CONST_37  C12   N2   C11  C9    180.00   0.0  0
 901  CONST_38  C12   N2   C11  O8      0.00   0.0  0
 901  CONST_39  C17   N3   C16  C14   180.00   0.0  0
 901  CONST_40  C17   N3   C16  O1      0.00   0.0  0
 901  CONST_41  HN2   N2   C11  C9      0.00   0.0  0
 901  CONST_42  HN1   N1   C10  O4      0.00   0.0  0
 901  CONST_43  HN3   N3   C16  C14     0.00   0.0  0
 901  CONST_44  HO6   O6   C24  O7    180.00   0.0  0
 901  CONST_45  HO3   O3   C22  C17   180.00   0.0  0
 901  Var_01    C3    C2   N4   C26   112.00  30.0  2
 901  Var_02    C2    N4   C26  C27   -37.37  30.0  2
 901  Var_03    O9    C31  C25  C26   150.42  30.0  2
 901  Var_04    C33   C32  C1   C2   -101.42  30.0  2
 901  Var_05    C9    C7   C5   C4   -111.51  30.0  2
 901  Var_06    H331  C33  C32  C1   -174.00  30.0  3
 901  Var_07    O5    C8   C24  O6    119.13  30.0  2
 901  Var_08    C13   C12  N2   C11   111.46  30.0  3
 901  Var_09    C15   C13  C12  N2    -69.87  30.0  3
 901  Var_10    C14   C15  C13  C12   179.06  30.0  3
 901  Var_11    C16   C14  C15  C13    65.03  30.0  3
 901  Var_12    O1    C16  C14  C15    48.89  30.0  3
 901  Var_13    S1    C34  C18  C17   -53.97  30.0  3
 901  Var_14    H231  C23  C10  N1   -156.33  30.0  3
 901  Var_15    H351  C35  S1   C34  -174.62  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
 901  chir_01  C9   C7  N1   C11  positiv
 901  chir_02  C17  N3  C22  C18  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
 901  plan-1  N4   0.020
 901  plan-1  C26  0.020
 901  plan-1  C27  0.020
 901  plan-1  C28  0.020
 901  plan-1  C29  0.020
 901  plan-1  C30  0.020
 901  plan-1  C25  0.020
 901  plan-1  C31  0.020
 901  plan-1  H27  0.020
 901  plan-1  H28  0.020
 901  plan-1  H29  0.020
 901  plan-1  H30  0.020
 901  plan-2  O6   0.020
 901  plan-2  C24  0.020
 901  plan-2  O7   0.020
 901  plan-2  C8   0.020
 901  plan-2  HO6  0.020
 901  plan-3  C25  0.020
 901  plan-3  C31  0.020
 901  plan-3  O9   0.020
 901  plan-3  O10  0.020
 901  plan-3  H10  0.020
 901  plan-4  C17  0.020
 901  plan-4  C22  0.020
 901  plan-4  O2   0.020
 901  plan-4  O3   0.020
 901  plan-4  HO3  0.020
 901  plan-5  N4   0.020
 901  plan-5  C2   0.020
 901  plan-5  C3   0.020
 901  plan-5  C4   0.020
 901  plan-5  C5   0.020
 901  plan-5  C6   0.020
 901  plan-5  C1   0.020
 901  plan-5  C32  0.020
 901  plan-5  C7   0.020
 901  plan-5  H3   0.020
 901  plan-5  H4   0.020
 901  plan-5  H6   0.020
 901  plan-6  C24  0.020
 901  plan-6  C8   0.020
 901  plan-6  O5   0.020
 901  plan-6  N4   0.020
 901  plan-6  C26  0.020
 901  plan-6  C2   0.020
 901  plan-7  C9   0.020
 901  plan-7  N1   0.020
 901  plan-7  C10  0.020
 901  plan-7  O4   0.020
 901  plan-7  C23  0.020
 901  plan-7  HN1  0.020
 901  plan-8  C9   0.020
 901  plan-8  C11  0.020
 901  plan-8  O8   0.020
 901  plan-8  N2   0.020
 901  plan-8  C12  0.020
 901  plan-8  HN2  0.020
 901  plan-9  C14  0.020
 901  plan-9  C16  0.020
 901  plan-9  O1   0.020
 901  plan-9  N3   0.020
 901  plan-9  C17  0.020
 901  plan-9  HN3  0.020

