# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 02:02:37 2020
#   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  84  47  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  OC    -1  -0.590   0.0571  -3.7066    6.3944
 901  C24   C  C      0   0.322   0.9556  -2.8954    6.1139
 901  O7    O  O      0  -0.568   1.8245  -2.9639    5.2341
 901  C8    C  C      0   0.406   1.0397  -1.6825    7.0528
 901  O5    O  O      0  -0.504   1.2940  -1.8350    8.2380
 901  N4    N  NT     0  -0.624   0.8094  -0.4558    6.5125
 901  C26   C  CR6    0   0.273   0.9541   0.7203    7.2986
 901  C27   C  CR16   0  -0.275  -0.1378   1.5796    7.3932
 901  C28   C  CR16   0  -0.272  -0.0664   2.7402    8.1471
 901  C29   C  CR16   0  -0.252   1.0976   3.0305    8.8444
 901  C30   C  CR16   0  -0.307   2.1752   2.1607    8.7679
 901  C25   C  CR6    0  -0.062   2.1409   1.0130    7.9769
 901  C31   C  C      0   0.376   3.4125   0.1830    7.8669
 901  O9    O  O      0  -0.576   3.7399  -0.1918    6.7271
 901  O10   O  OC    -1  -0.601   4.0417   0.0038    8.9267
 901  C2    C  CR6    0   0.162   0.4657  -0.2878    5.1403
 901  C3    C  CR16   0  -0.211   1.4657   0.1450    4.2745
 901  C4    C  CR16   0  -0.344   1.1898   0.3777    2.9423
 901  C5    C  CR6    0   0.198  -0.1006   0.1824    2.4505
 901  C6    C  CR16   0  -0.401  -1.0832  -0.2503    3.3261
 901  C1    C  CR6    0   0.170  -0.8326  -0.4966    4.6787
 901  C32   C  CH2    0  -0.520  -1.9715  -0.9299    5.5660
 901  C33   C  CH3    0  -0.664  -2.7195  -2.1573    5.0532
 901  C7    C  CH2    0  -0.591  -0.4315   0.4892    1.0180
 901  C9    C  CH1    0  -0.184  -0.5175   2.0089    0.7813
 901  N1    N  NH1    0  -0.615  -1.3014   2.6841    1.7826
 901  C10   C  C      0   0.525  -2.6298   2.5156    1.8886
 901  O4    O  O      0  -0.499  -3.2674   1.8611    1.0747
 901  C23   C  CH3    0  -0.772  -3.2689   3.1580    3.0926
 901  C11   C  C      0   0.573  -0.9773   2.4443   -0.6166
 901  O8    O  O      0  -0.503  -1.3151   3.5994   -0.8268
 901  N2    N  NH1    0  -0.660  -0.9047   1.5278   -1.5877
 901  C12   C  CH2    0  -0.231  -1.2336   1.8262   -2.9670
 901  C13   C  CH2    0  -0.479  -0.8850   0.6512   -3.8654
 901  C15   C  CH2    0  -0.416  -1.1962   0.9468   -5.3258
 901  C14   C  CH2    0  -0.591  -0.8671  -0.2366   -6.2232
 901  C16   C  C      0   0.570  -1.1508   0.0186   -7.6889
 901  O1    O  O      0  -0.512  -2.0002   0.8188   -8.0604
 901  N3    N  NH1    0  -0.626  -0.3910  -0.6887   -8.5413
 901  C17   C  CH1    0  -0.197  -0.7018  -0.8043   -9.9462
 901  C22   C  C      0   0.415  -1.9383  -1.7066  -10.2183
 901  O2    O  O      0  -0.615  -2.2946  -1.7600  -11.4122
 901  O3    O  OC    -1  -0.591  -2.4551  -2.2857   -9.2493
 901  C18   C  CH2    0  -0.457   0.5231  -1.3150  -10.7045
 901  C34   C  CH2    0  -0.539   1.6928  -0.3434  -10.6472
 901  S1    S  S2     0  -0.050   3.0975  -1.0269  -11.5727
 901  C35   C  CH3    0  -0.763   4.2911   0.3142  -11.3775
 901  H27   H  HCR6   0   0.261  -1.0559   1.3357    6.8737
 901  H28   H  HCR6   0   0.253  -0.9215   3.4015    8.2005
 901  H29   H  HCR6   0   0.249   1.1645   3.9262    9.4488
 901  H30   H  HCR6   0   0.246   3.0783   2.3859    9.3211
 901  H3    H  HCR6   0   0.261   2.4611   0.2819    4.6763
 901  H4    H  HCR6   0   0.243   1.9818   0.7045    2.2777
 901  H6    H  HCR6   0   0.238  -2.0898  -0.3923    2.9466
 901  H321  H  HCH2   0   0.240  -2.6768  -0.0971    5.6571
 901  H322  H  HCH2   0   0.244  -1.6136  -1.1314    6.5745
 901  H331  H  HCH3   0   0.229  -3.5335  -2.4142    5.7320
 901  H332  H  HCH3   0   0.220  -3.1583  -1.9882    4.0699
 901  H333  H  HCH3   0   0.236  -2.0523  -3.0147    4.9883
 901  H71   H  HCH2   0   0.268  -1.3695   0.0054    0.7429
 901  H72   H  HCH2   0   0.265   0.3533   0.0819    0.3751
 901  H9    H  HCH1   0   0.304   0.4961   2.4081    0.8793
 901  HN1   H  HNH1   0   0.403  -0.8112   3.1925    2.4984
 901  H231  H  HCH3   0   0.264  -4.2669   3.5122    2.8436
 901  H232  H  HCH3   0   0.264  -3.3696   2.4112    3.8828
 901  H233  H  HCH3   0   0.253  -2.6881   3.9883    3.4903
 901  HN2   H  HNH1   0   0.415  -0.6793   0.5738   -1.3619
 901  H121  H  HCH2   0   0.233  -0.6835   2.7144   -3.2875
 901  H122  H  HCH2   0   0.231  -2.2983   2.0620   -3.0608
 901  H131  H  HCH2   0   0.232  -1.4421  -0.2345   -3.5421
 901  H132  H  HCH2   0   0.233   0.1771   0.4114   -3.7552
 901  H151  H  HCH2   0   0.227  -0.6278   1.8239   -5.6486
 901  H152  H  HCH2   0   0.229  -2.2519   1.2062   -5.4307
 901  H141  H  HCH2   0   0.265  -1.4636  -1.1052   -5.9211
 901  H142  H  HCH2   0   0.250   0.1771  -0.5335   -6.0903
 901  HN3   H  HNH1   0   0.386   0.1829  -1.4164   -8.1432
 901  H17   H  HCH1   0   0.240  -0.9375   0.1955  -10.3229
 901  H181  H  HCH2   0   0.250   0.2331  -1.4773  -11.7428
 901  H182  H  HCH2   0   0.234   0.8256  -2.2888  -10.3037
 901  H341  H  HCH2   0   0.259   2.0031  -0.1585   -9.6174
 901  H342  H  HCH2   0   0.256   1.4059   0.6148  -11.0875
 901  H351  H  HCH3   0   0.272   5.2006   0.0245  -11.9009
 901  H352  H  HCH3   0   0.260   3.9191   1.2401  -11.8140
 901  H353  H  HCH3   0   0.260   4.5324   0.4804  -10.3286

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   deloc     1.243  0.020  1.243
 901  C24  O7    deloc     1.238  0.020  1.238
 901  C24  C8    single    1.536  0.020  1.536
 901  C8   O5    double    1.222  0.020  1.222
 901  C8   N4    single    1.360  0.020  1.360
 901  N4   C26   single    1.422  0.020  1.422
 901  N4   C2    single    1.425  0.020  1.425
 901  C26  C27   aromatic  1.393  0.020  1.393
 901  C26  C25   aromatic  1.398  0.020  1.398
 901  C27  C28   aromatic  1.386  0.020  1.386
 901  C27  H27   single    0.930  0.020  1.080
 901  C28  C29   aromatic  1.388  0.020  1.388
 901  C28  H28   single    0.930  0.020  1.080
 901  C29  C30   aromatic  1.387  0.020  1.387
 901  C29  H29   single    0.930  0.020  1.080
 901  C30  C25   aromatic  1.394  0.020  1.394
 901  C30  H30   single    0.930  0.020  1.080
 901  C25  C31   single    1.522  0.020  1.522
 901  C31  O9    deloc     1.244  0.020  1.244
 901  C31  O10   deloc     1.245  0.020  1.245
 901  C2   C3    aromatic  1.392  0.020  1.392
 901  C2   C1    aromatic  1.394  0.020  1.394
 901  C3   C4    aromatic  1.380  0.020  1.380
 901  C3   H3    single    0.930  0.020  1.080
 901  C4   C5    aromatic  1.395  0.020  1.395
 901  C4   H4    single    0.930  0.020  1.080
 901  C5   C6    aromatic  1.385  0.020  1.385
 901  C5   C7    single    1.502  0.020  1.502
 901  C6   C1    aromatic  1.398  0.020  1.398
 901  C6   H6    single    0.930  0.020  1.080
 901  C1   C32   single    1.507  0.020  1.507
 901  C32  C33   single    1.526  0.020  1.526
 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    1.540  0.020  1.540
 901  C7   H71   single    0.970  0.020  1.090
 901  C7   H72   single    0.970  0.020  1.090
 901  C9   N1    single    1.440  0.020  1.440
 901  C9   C11   single    1.535  0.020  1.535
 901  C9   H9    single    0.970  0.020  1.090
 901  N1   C10   single    1.343  0.020  1.343
 901  N1   HN1   single    0.860  0.020  1.020
 901  C10  O4    double    1.224  0.020  1.224
 901  C10  C23   single    1.507  0.020  1.507
 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    1.222  0.020  1.222
 901  C11  N2    single    1.337  0.020  1.337
 901  N2   C12   single    1.449  0.020  1.449
 901  N2   HN2   single    0.860  0.020  1.020
 901  C12  C13   single    1.520  0.020  1.520
 901  C12  H121  single    0.970  0.020  1.090
 901  C12  H122  single    0.970  0.020  1.090
 901  C13  C15   single    1.522  0.020  1.522
 901  C13  H131  single    0.970  0.020  1.090
 901  C13  H132  single    0.970  0.020  1.090
 901  C15  C14   single    1.521  0.020  1.521
 901  C15  H151  single    0.970  0.020  1.090
 901  C15  H152  single    0.970  0.020  1.090
 901  C14  C16   single    1.515  0.020  1.515
 901  C14  H141  single    0.970  0.020  1.090
 901  C14  H142  single    0.970  0.020  1.090
 901  C16  O1    double    1.225  0.020  1.225
 901  C16  N3    single    1.343  0.020  1.343
 901  N3   C17   single    1.444  0.020  1.444
 901  N3   HN3   single    0.890  0.020  1.040
 901  C17  C22   single    1.555  0.020  1.555
 901  C17  C18   single    1.528  0.020  1.528
 901  C17  H17   single    0.970  0.020  1.090
 901  C22  O2    deloc     1.247  0.020  1.247
 901  C22  O3    deloc     1.242  0.020  1.242
 901  C18  C34   single    1.522  0.020  1.522
 901  C18  H181  single    0.970  0.020  1.090
 901  C18  H182  single    0.970  0.020  1.090
 901  C34  S1    single    1.816  0.020  1.816
 901  C34  H341  single    0.970  0.020  1.090
 901  C34  H342  single    0.970  0.020  1.090
 901  S1   C35   single    1.806  0.020  1.806
 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  C8    C24  O7    116.07  3.000
 901  C8    C24  O6    114.65  3.000
 901  O7    C24  O6    129.18  3.000
 901  N4    C8   O5    122.22  3.000
 901  N4    C8   C24   117.40  3.000
 901  O5    C8   C24   120.38  3.000
 901  C2    N4   C26   117.35  3.000
 901  C2    N4   C8    121.99  3.000
 901  C26   N4   C8    120.61  3.000
 901  C25   C26  C27   120.23  3.000
 901  C25   C26  N4    121.85  3.000
 901  C27   C26  N4    117.91  3.000
 901  H27   C27  C28   119.56  3.000
 901  H27   C27  C26   119.55  3.000
 901  C28   C27  C26   120.88  3.000
 901  H28   C28  C29   120.67  3.000
 901  H28   C28  C27   119.86  3.000
 901  C29   C28  C27   119.46  3.000
 901  H29   C29  C30   120.11  3.000
 901  H29   C29  C28   120.36  3.000
 901  C30   C29  C28   119.53  3.000
 901  H30   C30  C25   118.79  3.000
 901  H30   C30  C29   119.30  3.000
 901  C25   C30  C29   121.90  3.000
 901  C31   C25  C30   117.98  3.000
 901  C31   C25  C26   124.05  3.000
 901  C30   C25  C26   117.94  3.000
 901  O10   C31  O9    127.12  3.000
 901  O10   C31  C25   116.03  3.000
 901  O9    C31  C25   116.77  3.000
 901  C1    C2   C3    120.66  3.000
 901  C1    C2   N4    121.74  3.000
 901  C3    C2   N4    117.55  3.000
 901  H3    C3   C4    121.40  3.000
 901  H3    C3   C2    117.99  3.000
 901  C4    C3   C2    120.61  3.000
 901  H4    C4   C5    120.12  3.000
 901  H4    C4   C3    119.76  3.000
 901  C5    C4   C3    120.12  3.000
 901  C7    C5   C6    120.69  3.000
 901  C7    C5   C4    120.77  3.000
 901  C6    C5   C4    118.49  3.000
 901  H6    C6   C1    118.80  3.000
 901  H6    C6   C5    118.54  3.000
 901  C1    C6   C5    122.66  3.000
 901  C32   C1   C6    119.01  3.000
 901  C32   C1   C2    123.51  3.000
 901  C6    C1   C2    117.46  3.000
 901  H322  C32  H321  105.99  3.000
 901  H322  C32  C33   108.87  3.000
 901  H321  C32  C33   108.90  3.000
 901  H322  C32  C1    110.48  3.000
 901  H321  C32  C1    108.48  3.000
 901  C33   C32  C1    113.81  3.000
 901  H333  C33  H332  108.37  3.000
 901  H333  C33  H331  108.01  3.000
 901  H332  C33  H331  107.31  3.000
 901  H333  C33  C32   110.69  3.000
 901  H332  C33  C32   112.07  3.000
 901  H331  C33  C32   110.25  3.000
 901  H72   C7   H71   107.69  3.000
 901  H72   C7   C9    108.50  3.000
 901  H71   C7   C9    110.54  3.000
 901  H72   C7   C5    109.06  3.000
 901  H71   C7   C5    109.84  3.000
 901  C9    C7   C5    111.12  3.000
 901  H9    C9   C11   104.81  3.000
 901  H9    C9   N1    105.72  3.000
 901  C11   C9   N1    109.71  3.000
 901  H9    C9   C7    107.13  3.000
 901  C11   C9   C7    115.89  3.000
 901  N1    C9   C7    112.72  3.000
 901  HN1   N1   C10   119.30  3.000
 901  HN1   N1   C9    117.83  3.000
 901  C10   N1   C9    122.31  3.000
 901  C23   C10  O4    122.58  3.000
 901  C23   C10  N1    115.41  3.000
 901  O4    C10  N1    122.00  3.000
 901  H233  C23  H232  107.85  3.000
 901  H233  C23  H231  108.95  3.000
 901  H232  C23  H231  107.69  3.000
 901  H233  C23  C10   113.00  3.000
 901  H232  C23  C10   109.01  3.000
 901  H231  C23  C10   110.18  3.000
 901  N2    C11  O8    122.55  3.000
 901  N2    C11  C9    116.79  3.000
 901  O8    C11  C9    120.52  3.000
 901  HN2   N2   C12   117.37  3.000
 901  HN2   N2   C11   119.95  3.000
 901  C12   N2   C11   122.53  3.000
 901  H122  C12  H121  106.82  3.000
 901  H122  C12  C13   109.82  3.000
 901  H121  C12  C13   109.85  3.000
 901  H122  C12  N2    110.29  3.000
 901  H121  C12  N2    109.41  3.000
 901  C13   C12  N2    110.58  3.000
 901  H132  C13  H131  106.66  3.000
 901  H132  C13  C15   109.73  3.000
 901  H131  C13  C15   109.65  3.000
 901  H132  C13  C12   109.42  3.000
 901  H131  C13  C12   109.52  3.000
 901  C15   C13  C12   111.73  3.000
 901  H152  C15  H151  106.47  3.000
 901  H152  C15  C14   109.71  3.000
 901  H151  C15  C14   109.71  3.000
 901  H152  C15  C13   109.63  3.000
 901  H151  C15  C13   109.42  3.000
 901  C14   C15  C13   111.76  3.000
 901  H142  C14  H141  105.72  3.000
 901  H142  C14  C16   110.01  3.000
 901  H141  C14  C16   107.35  3.000
 901  H142  C14  C15   110.25  3.000
 901  H141  C14  C15   109.64  3.000
 901  C16   C14  C15   113.54  3.000
 901  N3    C16  O1    122.95  3.000
 901  N3    C16  C14   114.80  3.000
 901  O1    C16  C14   122.25  3.000
 901  HN3   N3   C17   116.67  3.000
 901  HN3   N3   C16   116.83  3.000
 901  C17   N3   C16   122.55  3.000
 901  H17   C17  C18   107.89  3.000
 901  H17   C17  C22   107.38  3.000
 901  C18   C17  C22   110.89  3.000
 901  H17   C17  N3    107.96  3.000
 901  C18   C17  N3    109.70  3.000
 901  C22   C17  N3    112.83  3.000
 901  O3    C22  O2    127.47  3.000
 901  O3    C22  C17   117.72  3.000
 901  O2    C22  C17   114.81  3.000
 901  H182  C18  H181  106.83  3.000
 901  H182  C18  C34   109.97  3.000
 901  H181  C18  C34   109.60  3.000
 901  H182  C18  C17   109.68  3.000
 901  H181  C18  C17   108.00  3.000
 901  C34   C18  C17   112.58  3.000
 901  H342  C34  H341  107.84  3.000
 901  H342  C34  S1    109.14  3.000
 901  H341  C34  S1    108.95  3.000
 901  H342  C34  C18   110.05  3.000
 901  H341  C34  C18   111.24  3.000
 901  S1    C34  C18   109.58  3.000
 901  C35   S1   C34   100.18  3.000
 901  H353  C35  H352  109.39  3.000
 901  H353  C35  H351  108.58  3.000
 901  H352  C35  H351  108.59  3.000
 901  H353  C35  S1    111.34  3.000
 901  H352  C35  S1    111.24  3.000
 901  H351  C35  S1    107.62  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_31  C2    N4   C8   C24     0.00   0.0  0
 901  CONST_32  C26   N4   C8   O5      0.00   0.0  0
 901  CONST_33  C2    N4   C8   O5    180.00   0.0  0
 901  CONST_34  O4    C10  N1   C9      0.00   0.0  0
 901  CONST_35  C23   C10  N1   C9    180.00   0.0  0
 901  CONST_36  C12   N2   C11  C9    180.00   0.0  0
 901  CONST_37  C12   N2   C11  O8      0.00   0.0  0
 901  CONST_38  C17   N3   C16  C14   180.00   0.0  0
 901  CONST_39  C17   N3   C16  O1      0.00   0.0  0
 901  CONST_40  HN2   N2   C11  C9      0.00   0.0  0
 901  CONST_41  HN1   N1   C10  O4    180.00   0.0  0
 901  CONST_42  HN3   N3   C16  C14     0.00   0.0  0
 901  Var_01    C3    C2   N4   C26    75.36  30.0  2
 901  Var_02    C2    N4   C26  C27    58.37  30.0  3
 901  Var_03    O9    C31  C25  C26    43.52  30.0  2
 901  Var_04    C33   C32  C1   C2   -127.61  30.0  2
 901  Var_05    C9    C7   C5   C4    -74.32  30.0  2
 901  Var_06    H331  C33  C32  C1   -179.52  30.0  3
 901  Var_07    O5    C8   C24  O6     62.59  30.0  2
 901  Var_08    C13   C12  N2   C11   172.58  30.0  3
 901  Var_09    C15   C13  C12  N2   -178.94  30.0  3
 901  Var_10    C14   C15  C13  C12  -179.14  30.0  3
 901  Var_11    C16   C14  C15  C13  -179.51  30.0  3
 901  Var_12    O1    C16  C14  C15   -26.74  30.0  3
 901  Var_13    S1    C34  C18  C17  -179.91  30.0  3
 901  Var_14    H231  C23  C10  N1    145.69  30.0  3
 901  Var_15    H351  C35  S1   C34  -179.89  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-3  C25  0.020
 901  plan-3  C31  0.020
 901  plan-3  O9   0.020
 901  plan-3  O10  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-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

