# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 03:21:26 2020
#   Inital geometry file: a 219 line input string
#   Ligand name: N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)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
 39S  39S  'N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid'  peptide  83  50  .  2022-07-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_39S
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
 39S  N7   N  N      0  -0.530   11.1657  -0.2192   0.9574
 39S  C23  C  CR6    0   0.674   11.0054  -1.4700   0.6219
 39S  N6   N  NH2    0  -0.829   11.5338  -2.4402   1.3885
 39S  N5   N  NR16   0  -0.715   10.2860  -1.8481  -0.4591
 39S  C22  C  CR6    0   0.492    9.6242  -0.9494  -1.3055
 39S  O5   O  O      0  -0.512    8.9624  -1.3892  -2.2426
 39S  C21  C  CR6    0  -0.073    9.8306   0.4081  -0.9641
 39S  N8   N  NH1    0  -0.657    9.1807   1.4214  -1.7121
 39S  C18  C  CH1    0  -0.205    8.9323   2.6262  -0.9428
 39S  C19  C  CH2    0  -0.267   10.1916   3.0907  -0.2056
 39S  N4   N  NH1    0  -0.658   10.7506   1.9902   0.5408
 39S  C20  C  CR6    0   0.517   10.5868   0.7112   0.1606
 39S  C17  C  CH2    0  -0.253    7.7743   2.4042   0.0308
 39S  N3   N  NH1    0  -0.685    6.6803   1.7786  -0.6644
 39S  C13  C  CR6    0  -0.088    3.0593   0.6917   1.1504
 39S  C26  C  CR16   0  -0.285    3.3991   0.2507  -0.1337
 39S  C25  C  CR16   0  -0.337    4.5934   0.6021  -0.7240
 39S  C16  C  CR6    0   0.382    5.5205   1.4224  -0.0535
 39S  C15  C  CR16   0  -0.346    5.1810   1.8679   1.2351
 39S  C14  C  CR16   0  -0.261    3.9748   1.5117   1.8074
 39S  O4   O  O      0  -0.510    1.4297   0.9776   2.8401
 39S  N2   N  NH1    0  -0.642    1.0363  -0.6180   1.2938
 39S  C11  C  CH1    0  -0.212   -0.1354  -1.1539   1.9452
 39S  C27  C  C      0   0.414    0.2115  -2.2334   3.0071
 39S  O7   O  O      0  -0.595    1.4024  -2.5660   3.1248
 39S  C10  C  CH2    0  -0.441   -1.1113  -1.7004   0.9049
 39S  C9   C  CH2    0  -0.575   -1.6012  -0.6304  -0.0623
 39S  C8   C  C      0   0.568   -2.6087  -1.1628  -1.0585
 39S  O3   O  O      0  -0.518   -2.5142  -2.2865  -1.5397
 39S  O6   O  OC    -1  -0.615   -0.7637  -2.6721   3.6491
 39S  N1   N  NH1    0  -0.627   -3.6146  -0.3272  -1.3563
 39S  C7   C  CH1    0  -0.195   -4.5501  -0.5734  -2.4278
 39S  C28  C  C      0   0.412   -3.9282  -0.3617  -3.8348
 39S  O8   O  O      0  -0.594   -2.7764   0.0983  -3.8972
 39S  C6   C  CH2    0  -0.456   -5.7839   0.3070  -2.2351
 39S  C5   C  CH2    0  -0.585   -6.5163   0.0127  -0.9338
 39S  C4   C  C      0   0.571   -7.7334   0.8864  -0.7141
 39S  O2   O  O      0  -0.517   -7.8195   2.0165  -1.1801
 39S  O9   O  OC    -1  -0.617   -4.6698  -0.6763  -4.7874
 39S  N    N  NH1    0  -0.627   -8.7052   0.3261   0.0226
 39S  C    C  CH1    0  -0.185   -9.7842   1.0960   0.5992
 39S  C29  C  C      0   0.409   -9.2934   2.0853   1.6884
 39S  O11  O  O      0  -0.599   -8.1370   1.9469   2.1223
 39S  C1   C  CH2    0  -0.448  -10.8394   0.1473   1.1688
 39S  C2   C  CH2    0  -0.577  -11.5335  -0.6979   0.1131
 39S  C3   C  C      0   0.411  -12.6209  -1.6542   0.6351
 39S  O    O  O      0  -0.610  -12.7695  -1.7524   1.8694
 39S  O1   O  OC    -1  -0.634  -13.2711  -2.2696  -0.2364
 39S  O10  O  OC    -1  -0.621  -10.1371   2.9317   2.0489
 39S  H1   H  HNH2   0   0.406   12.2038  -2.1613   2.0848
 39S  H2   H  HNH2   0   0.409   11.6294  -3.3764   1.0336
 39S  H4   H  HNH1   0   0.366    9.6637   1.6393  -2.5741
 39S  H6   H  HCH1   0   0.269    8.6455   3.4087  -1.6477
 39S  H7   H  HCH2   0   0.246   10.9061   3.4780  -0.9389
 39S  H8   H  HCH2   0   0.252    9.9665   3.9061   0.4838
 39S  H9   H  HNH1   0   0.391   11.2614   2.1675   1.3890
 39S  H10  H  HCH2   0   0.228    8.1008   1.8052   0.8920
 39S  H11  H  HCH2   0   0.245    7.4710   3.3781   0.4247
 39S  H12  H  HNH1   0   0.382    6.9787   1.2244  -1.4564
 39S  H13  H  HCR6   0   0.245    2.7212  -0.3657  -0.7110
 39S  H14  H  HCR6   0   0.258    4.8186   0.2502  -1.7238
 39S  H15  H  HCR6   0   0.264    5.8594   2.4983   1.7940
 39S  H16  H  HCR6   0   0.249    3.7434   1.8775   2.7991
 39S  H39  H  HNR6   0   0.414   10.1792  -2.8308  -0.6723
 39S  H17  H  HNH1   0   0.386    1.4840  -1.2351   0.6352
 39S  H18  H  HCH1   0   0.240   -0.6246  -0.3289   2.4691
 39S  H19  H  HCH2   0   0.227   -0.6438  -2.5179   0.3486
 39S  H20  H  HCH2   0   0.241   -1.9585  -2.1315   1.4386
 39S  H21  H  HCH2   0   0.242   -2.0238   0.2088   0.4966
 39S  H22  H  HCH2   0   0.262   -0.7588  -0.2218  -0.6293
 39S  H24  H  HNH1   0   0.386   -3.5493   0.6190  -1.0146
 39S  H25  H  HCH1   0   0.234   -4.8661  -1.6191  -2.3632
 39S  H26  H  HCH2   0   0.229   -5.4906   1.3603  -2.2692
 39S  H27  H  HCH2   0   0.244   -6.4525   0.1437  -3.0805
 39S  H28  H  HCH2   0   0.248   -6.7985  -1.0434  -0.8957
 39S  H29  H  HCH2   0   0.264   -5.8506   0.1709  -0.0783
 39S  H31  H  HNH1   0   0.383   -8.4900  -0.5541   0.4649
 39S  H32  H  HCH1   0   0.223  -10.2503   1.6837  -0.1980
 39S  H33  H  HCH2   0   0.210  -10.3737  -0.4954   1.9233
 39S  H34  H  HCH2   0   0.226  -11.5776   0.7499   1.6987
 39S  H35  H  HCH2   0   0.216  -11.9860  -0.0398  -0.6376
 39S  H36  H  HCH2   0   0.224  -10.8005  -1.2938  -0.4422
 39S  C12  C  C      0   0.544    1.7834   0.3597   1.8390

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
 39S  O    C3   deloc     1.247  0.020  1.247
 39S  O7   C27  deloc     1.242  0.020  1.242
 39S  O1   C3   deloc     1.249  0.020  1.249
 39S  C3   C2   single    1.539  0.020  1.539
 39S  C27  O6   deloc     1.247  0.020  1.247
 39S  C27  C11  single    1.553  0.020  1.553
 39S  C2   C1   single    1.520  0.020  1.520
 39S  O4   C12  double    1.228  0.020  1.228
 39S  C11  N2   single    1.444  0.020  1.444
 39S  C11  C10  single    1.527  0.020  1.527
 39S  O2   C4   double    1.225  0.020  1.225
 39S  C    C1   single    1.529  0.020  1.529
 39S  C    N    single    1.445  0.020  1.445
 39S  C    C29  single    1.551  0.020  1.551
 39S  C12  N2   single    1.346  0.020  1.346
 39S  C12  C13  single    1.487  0.020  1.487
 39S  O11  C29  deloc     1.243  0.020  1.243
 39S  C26  C13  aromatic  1.400  0.020  1.400
 39S  C26  C25  aromatic  1.378  0.020  1.378
 39S  C13  C14  aromatic  1.394  0.020  1.394
 39S  C10  C9   single    1.523  0.020  1.523
 39S  C25  C16  aromatic  1.408  0.020  1.408
 39S  C4   N    single    1.342  0.020  1.342
 39S  C4   C5   single    1.514  0.020  1.514
 39S  C29  O10  deloc     1.248  0.020  1.248
 39S  C17  N3   single    1.439  0.020  1.439
 39S  C17  C18  single    1.529  0.020  1.529
 39S  C14  C15  aromatic  1.382  0.020  1.382
 39S  C16  C15  aromatic  1.405  0.020  1.405
 39S  C16  N3   single    1.358  0.020  1.358
 39S  C5   C6   single    1.522  0.020  1.522
 39S  C9   C8   single    1.514  0.020  1.514
 39S  C6   C7   single    1.528  0.020  1.528
 39S  C18  N8   single    1.451  0.020  1.451
 39S  C18  C19  single    1.531  0.020  1.531
 39S  N1   C8   single    1.341  0.020  1.341
 39S  N1   C7   single    1.444  0.020  1.444
 39S  O8   C28  deloc     1.242  0.020  1.242
 39S  C8   O3   double    1.226  0.020  1.226
 39S  N8   C21  single    1.417  0.020  1.417
 39S  C7   C28  single    1.553  0.020  1.553
 39S  C28  O9   deloc     1.248  0.020  1.248
 39S  C19  N4   single    1.443  0.020  1.443
 39S  O5   C22  double    1.229  0.020  1.229
 39S  C21  C22  single    1.415  0.020  1.415
 39S  C21  C20  double    1.389  0.020  1.389
 39S  N4   C20  single    1.344  0.020  1.344
 39S  C22  N5   single    1.401  0.020  1.401
 39S  C20  N7   single    1.355  0.020  1.355
 39S  N5   C23  single    1.352  0.020  1.352
 39S  N7   C23  double    1.305  0.020  1.305
 39S  C23  N6   single    1.345  0.020  1.345
 39S  N6   H1   single    0.890  0.020  1.040
 39S  N6   H2   single    0.890  0.020  1.040
 39S  N8   H4   single    0.890  0.020  1.040
 39S  C18  H6   single    0.970  0.020  1.090
 39S  C19  H7   single    0.970  0.020  1.090
 39S  C19  H8   single    0.970  0.020  1.090
 39S  N4   H9   single    0.860  0.020  1.020
 39S  C17  H10  single    0.970  0.020  1.090
 39S  C17  H11  single    0.970  0.020  1.090
 39S  N3   H12  single    0.890  0.020  1.040
 39S  C26  H13  single    0.930  0.020  1.080
 39S  C25  H14  single    0.930  0.020  1.080
 39S  C15  H15  single    0.930  0.020  1.080
 39S  C14  H16  single    0.930  0.020  1.080
 39S  N2   H17  single    0.890  0.020  1.040
 39S  C11  H18  single    0.970  0.020  1.090
 39S  C10  H19  single    0.970  0.020  1.090
 39S  C10  H20  single    0.970  0.020  1.090
 39S  C9   H21  single    0.970  0.020  1.090
 39S  C9   H22  single    0.970  0.020  1.090
 39S  N1   H24  single    0.860  0.020  1.020
 39S  C7   H25  single    0.970  0.020  1.090
 39S  C6   H26  single    0.970  0.020  1.090
 39S  C6   H27  single    0.970  0.020  1.090
 39S  C5   H28  single    0.970  0.020  1.090
 39S  C5   H29  single    0.970  0.020  1.090
 39S  N    H31  single    0.890  0.020  1.040
 39S  C    H32  single    0.970  0.020  1.090
 39S  C1   H33  single    0.970  0.020  1.090
 39S  C1   H34  single    0.970  0.020  1.090
 39S  C2   H35  single    0.970  0.020  1.090
 39S  C2   H36  single    0.970  0.020  1.090
 39S  N5   H39  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
 39S  C20  N7   C23  117.04  3.000
 39S  N5   C23  N6   117.58  3.000
 39S  N6   C23  N7   119.78  3.000
 39S  N5   C23  N7   122.60  3.000
 39S  H2   N6   H1   116.05  3.000
 39S  H2   N6   C23  120.51  3.000
 39S  H1   N6   C23  117.15  3.000
 39S  H39  N5   C22  116.51  3.000
 39S  H39  N5   C23  119.76  3.000
 39S  C22  N5   C23  123.71  3.000
 39S  C21  C22  O5   127.30  3.000
 39S  C21  C22  N5   113.63  3.000
 39S  O5   C22  N5   119.06  3.000
 39S  C20  C21  N8   121.41  3.000
 39S  C20  C21  C22  118.96  3.000
 39S  N8   C21  C22  119.45  3.000
 39S  H4   N8   C18  110.77  3.000
 39S  H4   N8   C21  112.62  3.000
 39S  C18  N8   C21  113.10  3.000
 39S  H6   C18  C17  108.43  3.000
 39S  H6   C18  C19  108.03  3.000
 39S  C17  C18  C19  111.12  3.000
 39S  H6   C18  N8   107.33  3.000
 39S  C19  C18  N8   111.49  3.000
 39S  C17  C18  N8   110.28  3.000
 39S  H8   C19  H7   107.06  3.000
 39S  H8   C19  N4   108.85  3.000
 39S  H7   C19  N4   111.32  3.000
 39S  H8   C19  C18  111.17  3.000
 39S  H7   C19  C18  108.76  3.000
 39S  N4   C19  C18  109.66  3.000
 39S  H9   N4   C20  117.91  3.000
 39S  H9   N4   C19  119.91  3.000
 39S  C20  N4   C19  122.16  3.000
 39S  N4   C20  C21  120.20  3.000
 39S  N4   C20  N7   115.79  3.000
 39S  C21  C20  N7   123.99  3.000
 39S  H11  C17  H10  106.60  3.000
 39S  H11  C17  N3   110.51  3.000
 39S  H10  C17  N3   111.56  3.000
 39S  H11  C17  C18  108.06  3.000
 39S  H10  C17  C18  110.68  3.000
 39S  N3   C17  C18  109.34  3.000
 39S  H12  N3   C16  117.40  3.000
 39S  H12  N3   C17  113.09  3.000
 39S  C16  N3   C17  123.08  3.000
 39S  C12  C13  C14  118.46  3.000
 39S  C14  C13  C26  117.28  3.000
 39S  C12  C13  C26  124.25  3.000
 39S  H13  C26  C25  117.35  3.000
 39S  H13  C26  C13  121.09  3.000
 39S  C25  C26  C13  121.55  3.000
 39S  H14  C25  C16  119.46  3.000
 39S  H14  C25  C26  119.51  3.000
 39S  C16  C25  C26  121.03  3.000
 39S  C15  C16  C25  117.55  3.000
 39S  C15  C16  N3   122.38  3.000
 39S  C25  C16  N3   120.06  3.000
 39S  H15  C15  C14  118.93  3.000
 39S  H15  C15  C16  120.47  3.000
 39S  C14  C15  C16  120.60  3.000
 39S  H16  C14  C15  118.63  3.000
 39S  H16  C14  C13  119.37  3.000
 39S  C15  C14  C13  122.00  3.000
 39S  H17  N2   C11  115.35  3.000
 39S  H17  N2   C12  117.59  3.000
 39S  C11  N2   C12  122.50  3.000
 39S  H18  C11  C10  108.10  3.000
 39S  H18  C11  C27  107.27  3.000
 39S  C10  C11  C27  111.08  3.000
 39S  H18  C11  N2   107.42  3.000
 39S  C10  C11  N2   110.12  3.000
 39S  C27  C11  N2   112.65  3.000
 39S  O6   C27  O7   127.35  3.000
 39S  O6   C27  C11  114.94  3.000
 39S  O7   C27  C11  117.71  3.000
 39S  H20  C10  H19  106.59  3.000
 39S  H20  C10  C9   109.80  3.000
 39S  H19  C10  C9   109.85  3.000
 39S  H20  C10  C11  107.73  3.000
 39S  H19  C10  C11  109.92  3.000
 39S  C9   C10  C11  112.74  3.000
 39S  H22  C9   H21  106.01  3.000
 39S  H22  C9   C8   107.62  3.000
 39S  H21  C9   C8   110.43  3.000
 39S  H22  C9   C10  110.10  3.000
 39S  H21  C9   C10  109.81  3.000
 39S  C8   C9   C10  112.64  3.000
 39S  N1   C8   O3   122.80  3.000
 39S  O3   C8   C9   121.96  3.000
 39S  N1   C8   C9   115.23  3.000
 39S  H24  N1   C7   116.98  3.000
 39S  H24  N1   C8   117.45  3.000
 39S  C7   N1   C8   123.00  3.000
 39S  H25  C7   C6   108.06  3.000
 39S  H25  C7   C28  107.42  3.000
 39S  C6   C7   C28  111.05  3.000
 39S  H25  C7   N1   107.84  3.000
 39S  C28  C7   N1   112.94  3.000
 39S  C6   C7   N1   109.36  3.000
 39S  O9   C28  O8   127.33  3.000
 39S  O9   C28  C7   114.80  3.000
 39S  O8   C28  C7   117.87  3.000
 39S  H27  C6   H26  106.53  3.000
 39S  H27  C6   C5   109.81  3.000
 39S  H26  C6   C5   109.99  3.000
 39S  H27  C6   C7   108.13  3.000
 39S  H26  C6   C7   109.53  3.000
 39S  C5   C6   C7   112.64  3.000
 39S  H29  C5   H28  105.61  3.000
 39S  H29  C5   C4   106.96  3.000
 39S  H28  C5   C4   110.16  3.000
 39S  H29  C5   C6   110.33  3.000
 39S  H28  C5   C6   109.92  3.000
 39S  C4   C5   C6   113.53  3.000
 39S  N    C4   O2   122.87  3.000
 39S  N    C4   C5   114.89  3.000
 39S  O2   C4   C5   122.24  3.000
 39S  H31  N    C    116.70  3.000
 39S  H31  N    C4   116.78  3.000
 39S  C    N    C4   122.49  3.000
 39S  H32  C    C1   108.09  3.000
 39S  H32  C    C29  107.69  3.000
 39S  C1   C    C29  110.64  3.000
 39S  H32  C    N    108.26  3.000
 39S  C29  C    N    112.56  3.000
 39S  C1   C    N    109.47  3.000
 39S  O10  C29  O11  127.13  3.000
 39S  O10  C29  C    114.92  3.000
 39S  O11  C29  C    117.94  3.000
 39S  H34  C1   H33  106.11  3.000
 39S  H34  C1   C2   109.61  3.000
 39S  H33  C1   C2   110.27  3.000
 39S  H34  C1   C    107.77  3.000
 39S  H33  C1   C    109.11  3.000
 39S  C2   C1   C    113.67  3.000
 39S  H36  C2   H35  104.81  3.000
 39S  H36  C2   C3   107.85  3.000
 39S  H35  C2   C3   108.28  3.000
 39S  H36  C2   C1   110.42  3.000
 39S  H35  C2   C1   109.29  3.000
 39S  C3   C2   C1   115.63  3.000
 39S  O1   C3   O    126.13  3.000
 39S  O1   C3   C2   115.92  3.000
 39S  O    C3   C2   117.95  3.000
 39S  N2   C12  O4   122.39  3.000
 39S  N2   C12  C13  116.79  3.000
 39S  O4   C12  C13  120.80  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
 39S  CONST_01  C16  C25  C26  C13     0.00   0.0  0
 39S  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 39S  CONST_03  C15  C14  C13  C26     0.00   0.0  0
 39S  CONST_04  C15  C16  C25  C26     0.00   0.0  0
 39S  CONST_05  C14  C13  C26  C25     0.00   0.0  0
 39S  CONST_06  C14  C15  C16  C25     0.00   0.0  0
 39S  CONST_07  C19  N4   C20  N7    180.00   0.0  0
 39S  CONST_08  C22  N5   C23  N7      0.00   0.0  0
 39S  CONST_09  C21  C22  N5   C23     0.00   0.0  0
 39S  CONST_10  C21  C20  N7   C23     0.00   0.0  0
 39S  CONST_11  N4   C20  N7   C23   180.00   0.0  0
 39S  CONST_12  C20  N7   C23  N5      0.00   0.0  0
 39S  CONST_13  C19  N4   C20  C21     0.00   0.0  0
 39S  CONST_14  C26  C25  C16  N3    180.00   0.0  0
 39S  CONST_15  C14  C15  C16  N3    180.00   0.0  0
 39S  CONST_16  C12  C13  C26  C25   180.00   0.0  0
 39S  CONST_17  C12  C13  C14  C15   180.00   0.0  0
 39S  CONST_18  O5   C22  N5   C23   180.00   0.0  0
 39S  CONST_19  C22  N5   C23  N6    180.00   0.0  0
 39S  CONST_20  C20  N7   C23  N6    180.00   0.0  0
 39S  CONST_21  H14  C25  C26  C13   180.00   0.0  0
 39S  CONST_22  H15  C15  C14  C13   180.00   0.0  0
 39S  CONST_23  H16  C14  C13  C26   180.00   0.0  0
 39S  CONST_24  H13  C26  C25  C16   180.00   0.0  0
 39S  CONST_25  H9   N4   C20  N7      0.00   0.0  0
 39S  CONST_26  H39  N5   C23  N7    180.00   0.0  0
 39S  CONST_27  C25  C16  N3   C17   180.00   0.0  0
 39S  CONST_28  C15  C16  N3   C17     0.00   0.0  0
 39S  CONST_30  H1   N6   C23  N7      0.00   0.0  0
 39S  CONST_32  C11  N2   C12  C13   180.00   0.0  0
 39S  CONST_34  C11  N2   C12  O4      0.00   0.0  0
 39S  CONST_35  C7   N1   C8   C9    180.00   0.0  0
 39S  CONST_36  C7   N1   C8   O3      0.00   0.0  0
 39S  CONST_37  C    N    C4   C5    180.00   0.0  0
 39S  CONST_39  H24  N1   C8   C9      0.00   0.0  0
 39S  CONST_40  H31  N    C4   C5      0.00   0.0  0
 39S  Var_01    C18  N8   C21  C22   151.93  30.0  1
 39S  Var_02    C20  N4   C19  C18    27.99  30.0  1
 39S  Var_03    C16  N3   C17  C18   178.18  30.0  3
 39S  Var_04    O4   C12  C13  C26  -165.66  30.0  2
 39S  Var_05    C8   C9   C10  C11  -177.78  30.0  3
 39S  Var_06    N1   C8   C9   C10   141.77  30.0  3
 39S  Var_07    C4   C5   C6   C7    179.28  30.0  2
 39S  Var_08    O2   C4   C5   C6    -28.33  30.0  1
 39S  Var_09    C3   C2   C1   C    -179.09  30.0  1
 39S  Var_10    O    C3   C2   C1     -6.11  30.0  2

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
 39S  chir_01  C18  C17  N8  C19  positiv
 39S  chir_02  C11  C27  N2  C10  negativ
 39S  chir_03  C7   N1   C6  C28  negativ
 39S  chir_04  C    N    C1  C29  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
 39S  plan-1   N3   0.020
 39S  plan-1   C13  0.020
 39S  plan-1   C26  0.020
 39S  plan-1   C25  0.020
 39S  plan-1   C16  0.020
 39S  plan-1   C15  0.020
 39S  plan-1   C14  0.020
 39S  plan-1   H13  0.020
 39S  plan-1   H14  0.020
 39S  plan-1   H15  0.020
 39S  plan-1   H16  0.020
 39S  plan-1   C12  0.020
 39S  plan-2   N7   0.020
 39S  plan-2   C23  0.020
 39S  plan-2   N6   0.020
 39S  plan-2   N5   0.020
 39S  plan-2   C22  0.020
 39S  plan-2   O5   0.020
 39S  plan-2   C21  0.020
 39S  plan-2   N8   0.020
 39S  plan-2   C19  0.020
 39S  plan-2   N4   0.020
 39S  plan-2   C20  0.020
 39S  plan-2   H1   0.020
 39S  plan-2   H2   0.020
 39S  plan-2   H9   0.020
 39S  plan-2   H39  0.020
 39S  plan-3   C21  0.020
 39S  plan-3   N8   0.020
 39S  plan-3   C18  0.020
 39S  plan-3   H4   0.020
 39S  plan-4   C11  0.020
 39S  plan-4   C27  0.020
 39S  plan-4   O7   0.020
 39S  plan-4   O6   0.020
 39S  plan-5   C7   0.020
 39S  plan-5   C28  0.020
 39S  plan-5   O8   0.020
 39S  plan-5   O9   0.020
 39S  plan-6   C    0.020
 39S  plan-6   C29  0.020
 39S  plan-6   O11  0.020
 39S  plan-6   O10  0.020
 39S  plan-7   C2   0.020
 39S  plan-7   C3   0.020
 39S  plan-7   O    0.020
 39S  plan-7   O1   0.020
 39S  plan-8   C9   0.020
 39S  plan-8   C8   0.020
 39S  plan-8   O3   0.020
 39S  plan-8   N1   0.020
 39S  plan-8   C7   0.020
 39S  plan-8   H24  0.020
 39S  plan-9   C5   0.020
 39S  plan-9   C4   0.020
 39S  plan-9   O2   0.020
 39S  plan-9   N    0.020
 39S  plan-9   C    0.020
 39S  plan-9   H31  0.020
 39S  plan-10  C13  0.020
 39S  plan-10  O4   0.020
 39S  plan-10  N2   0.020
 39S  plan-10  C11  0.020
 39S  plan-10  H17  0.020
 39S  plan-10  C12  0.020
 39S  plan-11  C17  0.020
 39S  plan-11  N3   0.020
 39S  plan-11  C16  0.020
 39S  plan-11  H12  0.020

