# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 09:02:12 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1ccc(C[C@@H]2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccccc16
#
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
 74G  74G  4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium  ligand  103  52  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_74G
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
 74G  C    C  C     0  -0.052   14.7147  -1.4230  -0.1559
 74G  N    N  NH1   0  -0.634    5.6553   2.2834  -0.4694
 74G  O    O  O     0  -0.508    7.1577   3.7760   0.3140
 74G  C2   C  CR15  0  -0.364   12.6541  -0.0231  -0.5124
 74G  N2   N  NR5   0  -0.482   -7.1528  -1.9201   0.1485
 74G  O2   O  O2    0  -0.485    1.1638  -0.5370  -1.3024
 74G  C3   C  CH2   0  -0.422   11.5080   0.7105   0.1586
 74G  N3   N  NR6   1  -0.498   -9.0468   4.0910   1.3340
 74G  O3   O  O2    0  -0.490   -0.8197  -1.7916   0.2808
 74G  C4   C  CH2   0  -0.419   10.3054   0.9334  -0.7496
 74G  N4   N  NR15  0  -0.658   13.5934  -0.5819   1.7238
 74G  O4   O  O     0  -0.483   -5.3712  -1.3914   2.1693
 74G  C5   C  CH2   0  -0.418    9.2080   1.7334  -0.0601
 74G  N5   N  NR15  0  -0.660   14.7626  -2.2800   0.9985
 74G  C6   C  CH2   0  -0.574    7.9909   1.9229  -0.9575
 74G  C7   C  C     0   0.555    6.9046   2.7489  -0.3035
 74G  C8   C  CH2   0  -0.311    4.4689   2.9299   0.0429
 74G  C9   C  CH2   0  -0.154    3.3532   2.9267  -0.9782
 74G  C10  C  CH2   0  -0.168    2.0043   1.4800  -2.2421
 74G  C11  C  CH2   0  -0.169    1.6887   0.0252  -2.4775
 74G  C12  C  CH2   0  -0.170    0.8175  -1.8902  -1.4471
 74G  C37  C  CR5   0   0.643   14.1724  -1.7553   2.1001
 74G  C36  C  C     0  -0.054   13.9001  -0.2006   0.3685
 74G  S    S  S2    0  -0.026   12.2070  -1.7154  -1.0270
 74G  C1   C  CH2   0  -0.564   13.9598  -2.0483  -1.3308
 74G  O1   O  O2    0  -0.490    3.0181   1.5936  -1.2750
 74G  C13  C  CH2   0  -0.169    0.3639  -2.4380  -0.1188
 74G  C14  C  CH2   0  -0.169   -1.2663  -2.1947   1.5515
 74G  C15  C  CH2   0  -0.296   -2.5765  -1.5024   1.8483
 74G  N1   N  NH1   0  -0.638   -3.5840  -1.8772   0.8797
 74G  C16  C  C     0   0.538   -4.8989  -1.7922   1.1171
 74G  C17  C  CH2   0  -0.433   -5.7637  -2.2697  -0.0427
 74G  C35  C  CR56  0   0.403   -8.0980  -2.6733  -0.5657
 74G  C34  C  CR16  0  -0.303   -8.3200  -4.0327  -0.4183
 74G  C33  C  CR16  0  -0.264   -9.2825  -4.6519  -1.2091
 74G  C32  C  CR16  0  -0.261  -10.0260  -3.9189  -2.1251
 74G  C31  C  CR16  0  -0.308   -9.8140  -2.5510  -2.2712
 74G  C30  C  CR56  0  -0.177   -8.8453  -1.9416  -1.4929
 74G  S1   S  S2    0   0.097   -8.3441  -0.2567  -1.5389
 74G  C18  C  CR15  0  -0.269   -7.4812  -0.5185   0.0761
 74G  C19  C  CH2   0  -0.509   -8.3892  -0.1325   1.2510
 74G  C20  C  CR6   0   0.280   -8.6850   1.3317   1.2795
 74G  C29  C  CR66  0   0.027   -9.9066   1.8987   0.8314
 74G  C28  C  CR16  0  -0.312  -10.9791   1.1144   0.3491
 74G  C27  C  CR16  0  -0.234  -12.1448   1.6943  -0.0663
 74G  C26  C  CR16  0  -0.237  -12.2901   3.0902  -0.0223
 74G  C25  C  CR16  0  -0.302  -11.2774   3.8905   0.4371
 74G  C24  C  CR66  0   0.406  -10.0751   3.3065   0.8702
 74G  C22  C  CR16  0   0.080   -7.9137   3.5506   1.7510
 74G  C21  C  CR16  0  -0.421   -7.7063   2.1828   1.7396
 74G  H1   H  H     0   0.280   15.7187  -1.1349  -0.4768
 74G  H2   H  HNH1  0   0.395    5.5292   1.4066  -0.9485
 74G  H3   H  HCR5  0   0.274   12.9567   0.5242  -1.4115
 74G  H4   H  HCH2  0   0.233   11.1981   0.1636   1.0530
 74G  H5   H  HCH2  0   0.240   11.8827   1.6815   0.5014
 74G  H6   H  HCH2  0   0.221   10.6211   1.4541  -1.6597
 74G  H7   H  HCH2  0   0.221    9.9005  -0.0304  -1.0749
 74G  H8   H  HNR5  0   0.399   13.3178   0.0930   2.4172
 74G  H9   H  HCH2  0   0.226    8.9098   1.2197   0.8590
 74G  H10  H  HCH2  0   0.227    9.5997   2.7077   0.2411
 74G  H11  H  HNR5  0   0.400   15.3347  -3.1056   1.0444
 74G  H12  H  HCH2  0   0.264    8.2897   2.4449  -1.8729
 74G  H13  H  HCH2  0   0.247    7.6057   0.9502  -1.2731
 74G  H14  H  HCH2  0   0.243    4.1313   2.4420   0.9626
 74G  H15  H  HCH2  0   0.255    4.7116   3.9604   0.2956
 74G  H16  H  HCH2  0   0.216    2.4911   3.4689  -0.5670
 74G  H17  H  HCH2  0   0.207    3.6743   3.4629  -1.8822
 74G  H18  H  HCH2  0   0.210    2.3153   1.9246  -3.1971
 74G  H19  H  HCH2  0   0.207    1.0975   2.0123  -1.9224
 74G  H20  H  HCH2  0   0.206    2.5931  -0.5104  -2.8006
 74G  H21  H  HCH2  0   0.208    0.9693  -0.0362  -3.3057
 74G  H22  H  HCH2  0   0.206    0.0256  -2.0185  -2.1993
 74G  H23  H  HCH2  0   0.209    1.6759  -2.4873  -1.7849
 74G  H24  H  H     0   0.280   14.4902   0.7199   0.3435
 74G  H25  H  HCH2  0   0.273   14.2656  -1.5823  -2.2690
 74G  H26  H  HCH2  0   0.289   14.1379  -3.1202  -1.4091
 74G  H27  H  HCH2  0   0.208    1.1556  -2.3017   0.6310
 74G  H28  H  HCH2  0   0.211    0.2061  -3.5198  -0.2249
 74G  H29  H  HCH2  0   0.211   -1.4033  -3.2841   1.5931
 74G  H30  H  HCH2  0   0.224   -0.5392  -1.9284   2.3299
 74G  H31  H  HCH2  0   0.253   -2.9045  -1.7978   2.8448
 74G  H32  H  HCH2  0   0.243   -2.4322  -0.4175   1.8625
 74G  H33  H  HNH1  0   0.401   -3.2709  -2.1170  -0.0484
 74G  H34  H  HCH2  0   0.307   -5.6830  -3.3577  -0.0900
 74G  H35  H  HCH2  0   0.265   -5.3621  -1.8904  -0.9926
 74G  H36  H  HCR6  0   0.267   -7.7548  -4.6053   0.3064
 74G  H37  H  HCR6  0   0.260   -9.4612  -5.7129  -1.0955
 74G  H38  H  HCR6  0   0.260  -10.7794  -4.4098  -2.7265
 74G  H39  H  HCR6  0   0.266  -10.3890  -1.9780  -2.9867
 74G  H40  H  HCR5  0   0.313   -6.5821   0.0972   0.0744
 74G  H41  H  HCH2  0   0.285   -9.2918  -0.7418   1.2323
 74G  H42  H  HCH2  0   0.307   -7.8483  -0.3961   2.1610
 74G  H43  H  HCR6  0   0.272  -10.8786   0.0406   0.3083
 74G  H44  H  HCR6  0   0.284  -12.9573   1.0803  -0.4287
 74G  H45  H  HCR6  0   0.290  -13.2135   3.5444  -0.3539
 74G  H46  H  HCR6  0   0.310  -11.4206   4.9601   0.4600
 74G  H47  H  HCH3  0   0.293  -10.0173   5.8144   2.0386
 74G  H48  H  HCH3  0   0.296   -8.2799   5.9835   1.7512
 74G  H50  H  HCR6  0   0.351   -7.1513   4.2278   2.1052
 74G  H51  H  HCR6  0   0.305   -6.7616   1.8057   2.1052
 74G  H49  H  HCH3  0   0.292   -9.3889   5.9288   0.3767
 74G  O5   O  O     0  -0.530   14.1516  -2.2463   3.2188
 74G  C23  C  CH3   0  -0.556   -9.1983   5.5467   1.3761

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
 74G  C10  C11  single    1.507  0.020  1.507
 74G  C10  O1   single    1.406  0.020  1.406
 74G  C11  O2   single    1.404  0.020  1.404
 74G  C9   O1   single    1.406  0.020  1.406
 74G  C9   C8   single    1.512  0.020  1.512
 74G  O2   C12  single    1.404  0.020  1.404
 74G  C12  C13  single    1.507  0.020  1.507
 74G  C8   N    single    1.445  0.020  1.445
 74G  C13  O3   single    1.407  0.020  1.407
 74G  N    C7   single    1.343  0.020  1.343
 74G  O3   C14  single    1.406  0.020  1.406
 74G  C7   O    double    1.225  0.020  1.225
 74G  C7   C6   single    1.513  0.020  1.513
 74G  C14  C15  single    1.511  0.020  1.511
 74G  C33  C32  aromatic  1.389  0.020  1.389
 74G  C33  C34  aromatic  1.391  0.020  1.391
 74G  C32  C31  aromatic  1.392  0.020  1.392
 74G  C6   C5   single    1.524  0.020  1.524
 74G  C15  N1   single    1.447  0.020  1.447
 74G  C34  C35  aromatic  1.385  0.020  1.385
 74G  C5   C4   single    1.523  0.020  1.523
 74G  C31  C30  aromatic  1.384  0.020  1.384
 74G  N1   C16  single    1.339  0.020  1.339
 74G  O4   C16  double    1.221  0.020  1.221
 74G  C35  C30  aromatic  1.398  0.020  1.398
 74G  C35  N2   single    1.404  0.020  1.404
 74G  C16  C17  single    1.524  0.020  1.524
 74G  C30  S1   single    1.758  0.020  1.758
 74G  C4   C3   single    1.523  0.020  1.523
 74G  N2   C17  single    1.445  0.020  1.445
 74G  N2   C18  single    1.441  0.020  1.441
 74G  C3   C2   single    1.517  0.020  1.517
 74G  S1   C18  single    1.850  0.020  1.850
 74G  C18  C19  single    1.534  0.020  1.534
 74G  C2   S    single    1.824  0.020  1.824
 74G  C2   C36  single    1.536  0.020  1.536
 74G  C19  C20  single    1.494  0.020  1.494
 74G  S    C1   single    1.810  0.020  1.810
 74G  C36  N4   single    1.441  0.020  1.441
 74G  C36  C    single    1.560  0.020  1.560
 74G  N4   C37  single    1.361  0.020  1.361
 74G  C20  C21  aromatic  1.376  0.020  1.376
 74G  C20  C29  aromatic  1.419  0.020  1.419
 74G  C28  C29  aromatic  1.414  0.020  1.414
 74G  C28  C27  aromatic  1.367  0.020  1.367
 74G  C21  C22  aromatic  1.383  0.020  1.383
 74G  C37  O5   double    1.222  0.020  1.222
 74G  C37  N5   single    1.355  0.020  1.355
 74G  C29  C24  aromatic  1.418  0.020  1.418
 74G  C1   C    single    1.530  0.020  1.530
 74G  C    N5   single    1.438  0.020  1.438
 74G  C27  C26  aromatic  1.404  0.020  1.404
 74G  C22  N3   aromatic  1.323  0.020  1.323
 74G  C24  N3   aromatic  1.374  0.020  1.374
 74G  C24  C25  aromatic  1.405  0.020  1.405
 74G  C26  C25  aromatic  1.370  0.020  1.370
 74G  N3   C23  single    1.464  0.020  1.464
 74G  C    H1   single    0.970  0.020  1.090
 74G  N    H2   single    0.860  0.020  1.020
 74G  C2   H3   single    0.970  0.020  1.090
 74G  C3   H4   single    0.970  0.020  1.090
 74G  C3   H5   single    0.970  0.020  1.090
 74G  C4   H6   single    0.970  0.020  1.090
 74G  C4   H7   single    0.970  0.020  1.090
 74G  N4   H8   single    0.890  0.020  1.040
 74G  C5   H9   single    0.970  0.020  1.090
 74G  C5   H10  single    0.970  0.020  1.090
 74G  N5   H11  single    0.860  0.020  1.020
 74G  C6   H12  single    0.970  0.020  1.090
 74G  C6   H13  single    0.970  0.020  1.090
 74G  C8   H14  single    0.970  0.020  1.090
 74G  C8   H15  single    0.970  0.020  1.090
 74G  C9   H16  single    0.970  0.020  1.090
 74G  C9   H17  single    0.970  0.020  1.090
 74G  C10  H18  single    0.970  0.020  1.090
 74G  C10  H19  single    0.970  0.020  1.090
 74G  C11  H20  single    0.970  0.020  1.090
 74G  C11  H21  single    0.970  0.020  1.090
 74G  C12  H22  single    0.970  0.020  1.090
 74G  C12  H23  single    0.970  0.020  1.090
 74G  C36  H24  single    0.970  0.020  1.090
 74G  C1   H25  single    0.970  0.020  1.090
 74G  C1   H26  single    0.970  0.020  1.090
 74G  C13  H27  single    0.970  0.020  1.090
 74G  C13  H28  single    0.970  0.020  1.090
 74G  C14  H29  single    0.970  0.020  1.090
 74G  C14  H30  single    0.970  0.020  1.090
 74G  C15  H31  single    0.970  0.020  1.090
 74G  C15  H32  single    0.970  0.020  1.090
 74G  N1   H33  single    0.860  0.020  1.020
 74G  C17  H34  single    0.970  0.020  1.090
 74G  C17  H35  single    0.970  0.020  1.090
 74G  C34  H36  single    0.930  0.020  1.080
 74G  C33  H37  single    0.930  0.020  1.080
 74G  C32  H38  single    0.930  0.020  1.080
 74G  C31  H39  single    0.930  0.020  1.080
 74G  C18  H40  single    0.970  0.020  1.090
 74G  C19  H41  single    0.970  0.020  1.090
 74G  C19  H42  single    0.970  0.020  1.090
 74G  C28  H43  single    0.930  0.020  1.080
 74G  C27  H44  single    0.930  0.020  1.080
 74G  C26  H45  single    0.930  0.020  1.080
 74G  C25  H46  single    0.930  0.020  1.080
 74G  C23  H47  single    0.970  0.020  1.090
 74G  C23  H48  single    0.970  0.020  1.090
 74G  C22  H50  single    0.930  0.020  1.080
 74G  C21  H51  single    0.930  0.020  1.080
 74G  C23  H49  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
 74G  H1   C    C1   109.61  3.000
 74G  H1   C    C36  111.84  3.000
 74G  C1   C    C36  108.71  3.000
 74G  H1   C    N5   111.23  3.000
 74G  C1   C    N5   112.90  3.000
 74G  C36  C    N5   102.39  3.000
 74G  H2   N    C8   117.09  3.000
 74G  H2   N    C7   118.48  3.000
 74G  C8   N    C7   124.38  3.000
 74G  H3   C2   S    107.44  3.000
 74G  H3   C2   C36  107.72  3.000
 74G  S    C2   C36  104.68  3.000
 74G  H3   C2   C3   109.28  3.000
 74G  C36  C2   C3   114.51  3.000
 74G  S    C2   C3   112.84  3.000
 74G  C18  N2   C35  110.04  3.000
 74G  C18  N2   C17  116.59  3.000
 74G  C35  N2   C17  116.75  3.000
 74G  C12  O2   C11  113.06  3.000
 74G  H5   C3   H4   106.52  3.000
 74G  H5   C3   C4   109.07  3.000
 74G  H4   C3   C4   109.71  3.000
 74G  H5   C3   C2   107.97  3.000
 74G  H4   C3   C2   109.51  3.000
 74G  C4   C3   C2   113.79  3.000
 74G  C22  N3   C23  119.06  3.000
 74G  C23  N3   C24  120.00  3.000
 74G  C22  N3   C24  120.94  3.000
 74G  C14  O3   C13  113.10  3.000
 74G  H7   C4   H6   106.16  3.000
 74G  H7   C4   C5   109.30  3.000
 74G  H6   C4   C5   109.52  3.000
 74G  H7   C4   C3   109.89  3.000
 74G  H6   C4   C3   109.73  3.000
 74G  C5   C4   C3   112.07  3.000
 74G  H8   N4   C36  121.93  3.000
 74G  H8   N4   C37  120.28  3.000
 74G  C36  N4   C37  113.43  3.000
 74G  H10  C5   H9   106.55  3.000
 74G  H10  C5   C6   109.74  3.000
 74G  H9   C5   C6   109.59  3.000
 74G  H10  C5   C4   109.57  3.000
 74G  H9   C5   C4   109.27  3.000
 74G  C6   C5   C4   111.97  3.000
 74G  H11  N5   C37  121.90  3.000
 74G  H11  N5   C    123.01  3.000
 74G  C37  N5   C    114.02  3.000
 74G  H13  C6   H12  106.20  3.000
 74G  H13  C6   C7   110.96  3.000
 74G  H12  C6   C7   107.27  3.000
 74G  H13  C6   C5   109.93  3.000
 74G  H12  C6   C5   109.48  3.000
 74G  C7   C6   C5   112.75  3.000
 74G  C6   C7   O    121.82  3.000
 74G  C6   C7   N    115.15  3.000
 74G  O    C7   N    123.02  3.000
 74G  H15  C8   H14  107.20  3.000
 74G  H15  C8   C9   108.86  3.000
 74G  H14  C8   C9   109.81  3.000
 74G  H15  C8   N    108.83  3.000
 74G  H14  C8   N    110.59  3.000
 74G  C9   C8   N    111.43  3.000
 74G  H17  C9   H16  107.24  3.000
 74G  H17  C9   O1   111.01  3.000
 74G  H16  C9   O1   111.10  3.000
 74G  H17  C9   C8   109.80  3.000
 74G  H16  C9   C8   108.98  3.000
 74G  O1   C9   C8   108.68  3.000
 74G  H19  C10  H18  106.88  3.000
 74G  H19  C10  O1   110.85  3.000
 74G  H18  C10  O1   111.18  3.000
 74G  H19  C10  C11  109.88  3.000
 74G  H18  C10  C11  108.31  3.000
 74G  O1   C10  C11  109.66  3.000
 74G  H21  C11  H20  106.85  3.000
 74G  H21  C11  C10  107.99  3.000
 74G  H20  C11  C10  110.11  3.000
 74G  H21  C11  O2   111.33  3.000
 74G  H20  C11  O2   110.99  3.000
 74G  C10  C11  O2   109.51  3.000
 74G  H23  C12  H22  106.79  3.000
 74G  H23  C12  C13  107.98  3.000
 74G  H22  C12  C13  110.11  3.000
 74G  H23  C12  O2   111.26  3.000
 74G  H22  C12  O2   111.13  3.000
 74G  C13  C12  O2   109.50  3.000
 74G  O5   C37  N5   126.58  3.000
 74G  N5   C37  N4   107.11  3.000
 74G  O5   C37  N4   126.31  3.000
 74G  H24  C36  N4   111.04  3.000
 74G  H24  C36  C2   109.11  3.000
 74G  N4   C36  C2   113.41  3.000
 74G  H24  C36  C    111.72  3.000
 74G  N4   C36  C    102.71  3.000
 74G  C2   C36  C    108.74  3.000
 74G  C1   S    C2    88.89  3.000
 74G  H26  C1   H25  108.21  3.000
 74G  H26  C1   S    110.57  3.000
 74G  H25  C1   S    109.70  3.000
 74G  H26  C1   C    112.13  3.000
 74G  H25  C1   C    110.33  3.000
 74G  S    C1   C    105.89  3.000
 74G  C10  O1   C9   113.18  3.000
 74G  H28  C13  H27  106.96  3.000
 74G  H28  C13  C12  108.43  3.000
 74G  H27  C13  C12  109.85  3.000
 74G  H28  C13  O3   111.05  3.000
 74G  H27  C13  O3   110.82  3.000
 74G  C12  C13  O3   109.67  3.000
 74G  H30  C14  H29  107.23  3.000
 74G  H30  C14  C15  108.89  3.000
 74G  H29  C14  C15  109.80  3.000
 74G  H30  C14  O3   111.15  3.000
 74G  H29  C14  O3   110.99  3.000
 74G  C15  C14  O3   108.76  3.000
 74G  H32  C15  H31  107.25  3.000
 74G  H32  C15  N1   110.93  3.000
 74G  H31  C15  N1   109.41  3.000
 74G  H32  C15  C14  110.02  3.000
 74G  H31  C15  C14  108.44  3.000
 74G  N1   C15  C14  110.70  3.000
 74G  H33  N1   C16  118.90  3.000
 74G  H33  N1   C15  117.48  3.000
 74G  C16  N1   C15  123.28  3.000
 74G  C17  C16  N1   113.74  3.000
 74G  C17  C16  O4   122.64  3.000
 74G  N1   C16  O4   123.61  3.000
 74G  H35  C17  H34  106.23  3.000
 74G  H35  C17  C16  110.02  3.000
 74G  H34  C17  C16  107.66  3.000
 74G  H35  C17  N2   112.47  3.000
 74G  H34  C17  N2   108.53  3.000
 74G  C16  C17  N2   111.66  3.000
 74G  C30  C35  C34  119.92  3.000
 74G  C30  C35  N2   114.62  3.000
 74G  C34  C35  N2   125.46  3.000
 74G  H36  C34  C33  120.41  3.000
 74G  H36  C34  C35  120.44  3.000
 74G  C33  C34  C35  119.15  3.000
 74G  H37  C33  C32  119.90  3.000
 74G  H37  C33  C34  119.41  3.000
 74G  C32  C33  C34  120.69  3.000
 74G  H38  C32  C31  119.58  3.000
 74G  H38  C32  C33  119.99  3.000
 74G  C31  C32  C33  120.42  3.000
 74G  H39  C31  C30  120.70  3.000
 74G  H39  C31  C32  120.59  3.000
 74G  C30  C31  C32  118.71  3.000
 74G  S1   C30  C31  127.35  3.000
 74G  S1   C30  C35  111.51  3.000
 74G  C31  C30  C35  121.11  3.000
 74G  C18  S1   C30   88.54  3.000
 74G  H40  C18  C19  110.33  3.000
 74G  H40  C18  S1   107.67  3.000
 74G  C19  C18  S1   110.91  3.000
 74G  H40  C18  N2   111.19  3.000
 74G  C19  C18  N2   109.94  3.000
 74G  S1   C18  N2   106.72  3.000
 74G  H42  C19  H41  106.86  3.000
 74G  H42  C19  C20  108.60  3.000
 74G  H41  C19  C20  112.61  3.000
 74G  H42  C19  C18  106.54  3.000
 74G  H41  C19  C18  109.67  3.000
 74G  C20  C19  C18  112.23  3.000
 74G  C21  C20  C29  118.07  3.000
 74G  C29  C20  C19  123.77  3.000
 74G  C21  C20  C19  118.14  3.000
 74G  C24  C29  C28  118.03  3.000
 74G  C24  C29  C20  119.35  3.000
 74G  C28  C29  C20  122.62  3.000
 74G  H43  C28  C27  119.35  3.000
 74G  H43  C28  C29  119.62  3.000
 74G  C27  C28  C29  121.03  3.000
 74G  H44  C27  C26  119.83  3.000
 74G  H44  C27  C28  120.13  3.000
 74G  C26  C27  C28  120.04  3.000
 74G  H45  C26  C25  119.26  3.000
 74G  H45  C26  C27  119.77  3.000
 74G  C25  C26  C27  120.98  3.000
 74G  H46  C25  C24  121.25  3.000
 74G  H46  C25  C26  119.20  3.000
 74G  C24  C25  C26  119.54  3.000
 74G  C25  C24  C29  120.38  3.000
 74G  C25  C24  N3   120.47  3.000
 74G  C29  C24  N3   119.15  3.000
 74G  H50  C22  C21  121.13  3.000
 74G  H50  C22  N3   116.88  3.000
 74G  C21  C22  N3   121.99  3.000
 74G  H51  C21  C22  118.24  3.000
 74G  H51  C21  C20  121.26  3.000
 74G  C22  C21  C20  120.50  3.000
 74G  H49  C23  H48  108.97  3.000
 74G  H49  C23  H47  109.98  3.000
 74G  H48  C23  H47  109.17  3.000
 74G  H49  C23  N3   109.95  3.000
 74G  H48  C23  N3   108.84  3.000
 74G  H47  C23  N3   109.90  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
 74G  CONST_01  C20  C21  C22  N3      0.00   0.0  0
 74G  CONST_02  C20  C29  C24  N3      0.00   0.0  0
 74G  CONST_03  C28  C29  C24  N3    180.00   0.0  0
 74G  CONST_04  C26  C25  C24  N3    180.00   0.0  0
 74G  CONST_05  C32  C33  C34  C35     0.00   0.0  0
 74G  CONST_06  C32  C31  C30  C35     0.00   0.0  0
 74G  CONST_07  C31  C32  C33  C34     0.00   0.0  0
 74G  CONST_08  C31  C30  C35  C34     0.00   0.0  0
 74G  CONST_09  C30  C31  C32  C33     0.00   0.0  0
 74G  CONST_10  C30  C35  C34  C33     0.00   0.0  0
 74G  CONST_11  C27  C28  C29  C20   180.00   0.0  0
 74G  CONST_12  C25  C24  C29  C20   180.00   0.0  0
 74G  CONST_13  C22  C21  C20  C29     0.00   0.0  0
 74G  CONST_14  C26  C27  C28  C29     0.00   0.0  0
 74G  CONST_15  C22  N3   C24  C29     0.00   0.0  0
 74G  CONST_16  C26  C25  C24  C29     0.00   0.0  0
 74G  CONST_17  C21  C20  C29  C28   180.00   0.0  0
 74G  CONST_18  C25  C24  C29  C28     0.00   0.0  0
 74G  CONST_19  C25  C26  C27  C28     0.00   0.0  0
 74G  CONST_20  C24  C29  C28  C27     0.00   0.0  0
 74G  CONST_21  C24  C25  C26  C27     0.00   0.0  0
 74G  CONST_22  C22  N3   C24  C25   180.00   0.0  0
 74G  CONST_23  C21  C20  C29  C24     0.00   0.0  0
 74G  CONST_24  C21  C22  N3   C24     0.00   0.0  0
 74G  CONST_25  N4   C37  N5   C       0.00   0.0  0
 74G  CONST_26  C36  N4   C37  N5      0.00   0.0  0
 74G  CONST_27  C22  C21  C20  C19   180.00   0.0  0
 74G  CONST_28  C28  C29  C20  C19     0.00   0.0  0
 74G  CONST_29  C24  C29  C20  C19   180.00   0.0  0
 74G  CONST_30  C23  N3   C24  C29   180.00   0.0  0
 74G  CONST_31  C23  N3   C24  C25     0.00   0.0  0
 74G  CONST_32  C21  C22  N3   C23   180.00   0.0  0
 74G  CONST_33  O5   C37  N5   C     180.00   0.0  0
 74G  CONST_34  C36  N4   C37  O5    180.00   0.0  0
 74G  CONST_35  H36  C34  C35  N2      0.00   0.0  0
 74G  CONST_36  H51  C21  C22  N3    180.00   0.0  0
 74G  CONST_37  H46  C25  C24  N3      0.00   0.0  0
 74G  CONST_38  H37  C33  C34  C35   180.00   0.0  0
 74G  CONST_39  H39  C31  C30  C35   180.00   0.0  0
 74G  CONST_40  H38  C32  C33  C34   180.00   0.0  0
 74G  CONST_41  H50  C22  C21  C20   180.00   0.0  0
 74G  CONST_42  H43  C28  C29  C20     0.00   0.0  0
 74G  CONST_43  H44  C27  C28  C29   180.00   0.0  0
 74G  CONST_44  H45  C26  C27  C28   180.00   0.0  0
 74G  CONST_45  H11  N5   C37  N4    180.00   0.0  0
 74G  CONST_47  C8   N    C7   O       0.00   0.0  0
 74G  CONST_48  C15  N1   C16  O4      0.00   0.0  0
 74G  CONST_49  C8   N    C7   C6    180.00   0.0  0
 74G  CONST_50  C17  C16  N1   C15   180.00   0.0  0
 74G  CONST_51  H2   N    C7   O     180.00   0.0  0
 74G  CONST_52  H33  N1   C16  O4    180.00   0.0  0
 74G  Var_01    C18  N2   C35  C34  -161.18  30.0  1
 74G  Var_02    C21  C20  C19  C18   -76.70  30.0  2
 74G  Var_03    H25  C1   S    C2    -76.75  30.0  1
 74G  Var_04    C35  N2   C17  C16  -158.38  30.0  2
 74G  Var_05    H47  C23  N3   C24    61.57  30.0  2
 74G  Var_06    C5   C4   C3   C2   -177.10  30.0  1
 74G  Var_07    N1   C16  C17  N2   -168.70  30.0  2
 74G  Var_08    O1   C9   C8   N      61.53  30.0  1
 74G  Var_09    C5   C6   C7   N    -136.74  30.0  3
 74G  Var_10    O1   C10  C11  O2     64.21  30.0  2
 74G  Var_11    O3   C13  C12  O2     64.87  30.0  3
 74G  Var_12    C6   C5   C4   C3   -178.46  30.0  2
 74G  Var_13    N1   C15  C14  O3     61.46  30.0  3
 74G  Var_14    C7   C6   C5   C4   -178.40  30.0  1
 74G  Var_15    C9   C8   N    C7    137.20  30.0  2
 74G  Var_16    C11  C10  O1   C9   -178.81  30.0  1
 74G  Var_17    C13  C12  O2   C11   175.75  30.0  3
 74G  Var_18    C15  C14  O3   C13  -176.87  30.0  3
 74G  Var_19    C16  N1   C15  C14   157.28  30.0  3
 74G  Var_20    H20  C11  O2   C12   -59.41  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
 74G  chir_01  C    C36  C1  N5   positiv
 74G  chir_02  C2   S    C3  C36  negativ
 74G  chir_03  C36  N4   C   C2   negativ
 74G  chir_04  C18  N2   S1  C19  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
 74G  plan-1  N2   0.020
 74G  plan-1  C35  0.020
 74G  plan-1  C34  0.020
 74G  plan-1  C33  0.020
 74G  plan-1  C32  0.020
 74G  plan-1  C31  0.020
 74G  plan-1  C30  0.020
 74G  plan-1  S1   0.020
 74G  plan-1  H36  0.020
 74G  plan-1  H37  0.020
 74G  plan-1  H38  0.020
 74G  plan-1  H39  0.020
 74G  plan-2  N3   0.020
 74G  plan-2  C19  0.020
 74G  plan-2  C20  0.020
 74G  plan-2  C29  0.020
 74G  plan-2  C28  0.020
 74G  plan-2  C27  0.020
 74G  plan-2  C26  0.020
 74G  plan-2  C25  0.020
 74G  plan-2  C24  0.020
 74G  plan-2  C22  0.020
 74G  plan-2  C21  0.020
 74G  plan-2  H43  0.020
 74G  plan-2  H44  0.020
 74G  plan-2  H45  0.020
 74G  plan-2  H46  0.020
 74G  plan-2  H50  0.020
 74G  plan-2  H51  0.020
 74G  plan-2  C23  0.020
 74G  plan-3  O4   0.020
 74G  plan-3  C15  0.020
 74G  plan-3  N1   0.020
 74G  plan-3  C16  0.020
 74G  plan-3  C17  0.020
 74G  plan-3  H33  0.020
 74G  plan-4  N    0.020
 74G  plan-4  O    0.020
 74G  plan-4  C6   0.020
 74G  plan-4  C7   0.020
 74G  plan-4  C8   0.020
 74G  plan-4  H2   0.020
 74G  plan-5  C    0.020
 74G  plan-5  N4   0.020
 74G  plan-5  N5   0.020
 74G  plan-5  C37  0.020
 74G  plan-5  C36  0.020
 74G  plan-5  H8   0.020
 74G  plan-5  H11  0.020
 74G  plan-5  O5   0.020

