# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 09:45:30 2021
#   Inital geometry file: a 202 line input string
#   Ligand name: (14~{S},17~{R})-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCC[C@@H]1NC(=O)Cc2cccn2C(=O)CN(Cc3occc3)Cc4ccccc4CSC[C@H](NC1=O)C(N)=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
 MRQ  MRQ  (14~{S},17~{R})-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide  peptide  82  44  .  2022-09-22  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_MRQ
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
 MRQ  N1   N  N     0  -0.721  17.4658   -6.0717   2.7258
 MRQ  C1   C  C     0   0.538  16.1995   -6.1966   2.8909
 MRQ  N2   N  NH2   0  -0.827  15.4632   -5.1168   3.3305
 MRQ  N3   N  NH1   0  -0.640  15.4408   -7.3190   2.6822
 MRQ  C2   C  CH2   0  -0.320  16.0283   -8.6253   2.4940
 MRQ  C3   C  CH2   0  -0.444  16.5786   -9.2439   3.7784
 MRQ  C10  C  CR15  0  -0.329   9.3717  -11.9170   4.3124
 MRQ  C11  C  CR15  0  -0.046   9.7252  -13.0677   3.6914
 MRQ  C12  C  C     0   0.589  11.8286  -14.3121   3.3093
 MRQ  C13  C  CH2   0  -0.450  10.9924  -15.3735   2.6146
 MRQ  C15  C  CR5   0   0.356   9.9001  -17.9586   1.3135
 MRQ  C16  C  CR15  0  -0.367   9.5845  -18.8353   0.3282
 MRQ  C17  C  CR15  0  -0.342   8.2132  -18.6053  -0.0006
 MRQ  O45  O  O     0  -0.414   8.8113  -17.2100   1.6128
 MRQ  C22  C  CH2   0  -0.359  12.2190  -16.0235   0.6637
 MRQ  C23  C  CR6   0   0.041  12.9539  -17.1108  -0.0795
 MRQ  C24  C  CR16  0  -0.279  12.3489  -17.6913  -1.1938
 MRQ  C25  C  CR16  0  -0.254  12.9636  -18.7086  -1.9057
 MRQ  C26  C  CR16  0  -0.258  14.2106  -19.1682  -1.5036
 MRQ  C27  C  CR16  0  -0.273  14.8303  -18.5872  -0.4101
 MRQ  C28  C  CR6   0   0.106  14.2193  -17.5611   0.3088
 MRQ  C29  C  CH2   0  -0.683  14.9796  -16.9322   1.4385
 MRQ  C30  C  CH2   0  -0.608  17.5498  -15.9095   1.9186
 MRQ  C31  C  CH1   0  -0.199  17.2071  -15.3994   3.3254
 MRQ  C32  C  C     0   0.539  18.4183  -15.3958   4.2775
 MRQ  C33  C  C     0   0.599  17.1484  -12.9974   2.8969
 MRQ  C4   C  CH2   0  -0.443  17.2776  -10.5811   3.5688
 MRQ  C5   C  CH1   0  -0.224  16.3479  -11.7084   3.1051
 MRQ  C6   C  C     0   0.587  13.9512  -11.7210   3.7275
 MRQ  C7   C  CH2   0  -0.684  13.0295  -11.9587   4.9091
 MRQ  C8   C  CR5   0   0.409  11.6087  -12.1517   4.5305
 MRQ  C9   C  CR15  0  -0.404  10.5633  -11.3393   4.8403
 MRQ  N4   N  NH1   0  -0.665  15.2551  -11.9048   4.0237
 MRQ  N5   N  NR5   0  -0.576  11.0997  -13.2317   3.8114
 MRQ  N6   N  NT    0  -0.394  11.7746  -16.4146   1.9998
 MRQ  N7   N  NH2   0  -0.807  19.1949  -16.4876   4.2148
 MRQ  N8   N  NH1   0  -0.634  16.5658  -14.1191   3.3370
 MRQ  O1   O  O     0  -0.473  13.5456  -11.3718   2.6338
 MRQ  O4   O  O     0  -0.468  18.6231  -14.4767   5.0484
 MRQ  S1   S  S2    0   0.016  16.1964  -15.7607   0.7343
 MRQ  C20  C  CR15  0  -0.004   7.8009  -17.6045   0.8099
 MRQ  H1   H  H     0   0.323  17.9050   -6.9505   2.4823
 MRQ  H3   H  HNH2  0   0.379  14.5119   -5.0622   3.0005
 MRQ  H4   H  HNH2  0   0.377  15.9457   -4.2377   3.2343
 MRQ  H5   H  HNH1  0   0.383  14.5297   -7.3183   3.1131
 MRQ  H6   H  HCH2  0   0.256  15.2555   -9.2612   2.0613
 MRQ  H7   H  HCH2  0   0.235  16.8167   -8.5547   1.7390
 MRQ  H8   H  HCH2  0   0.239  17.2983   -8.5552   4.2273
 MRQ  H9   H  HCH2  0   0.227  15.7682   -9.3491   4.5057
 MRQ  H10  H  HCR5  0   0.258   8.3705  -11.5242   4.3867
 MRQ  H11  H  HCR5  0   0.292   9.1044  -13.7824   3.1813
 MRQ  H12  H  HCH2  0   0.259  10.3198  -14.8841   1.8977
 MRQ  H13  H  HCH2  0   0.310  10.3479  -15.8041   3.3863
 MRQ  H14  H  HCH2  0   0.276  10.9667  -17.9217   3.1556
 MRQ  H15  H  HCH2  0   0.275  11.8736  -18.4822   1.7761
 MRQ  H16  H  HCR5  0   0.260  10.2504  -19.5552  -0.1196
 MRQ  H17  H  HCR5  0   0.262   7.6211  -19.1153  -0.7429
 MRQ  H19  H  HCH2  0   0.259  12.8663  -15.1486   0.7734
 MRQ  H20  H  HCH2  0   0.236  11.3699  -15.6977   0.0441
 MRQ  H21  H  HCR6  0   0.251  11.3707  -17.3438  -1.5009
 MRQ  H22  H  HCR6  0   0.254  12.4694  -19.1429  -2.7649
 MRQ  H23  H  HCR6  0   0.255  14.7015  -19.9673  -2.0438
 MRQ  H24  H  HCR6  0   0.250  15.8134  -18.9294  -0.1080
 MRQ  H25  H  HCH2  0   0.303  14.3241  -16.4183   2.1388
 MRQ  H26  H  HCH2  0   0.286  15.5352  -17.6944   1.9885
 MRQ  H27  H  HCH2  0   0.279  17.8474  -16.9580   1.9589
 MRQ  H28  H  HCH2  0   0.301  18.3800  -15.3495   1.4921
 MRQ  H29  H  HCH1  0   0.310  16.4901  -16.0970   3.7685
 MRQ  H30  H  HCH2  0   0.247  18.0790  -10.4691   2.8376
 MRQ  H31  H  HCH2  0   0.244  17.7544  -10.8823   4.5061
 MRQ  H32  H  HCH1  0   0.297  15.9134  -11.4534   2.1353
 MRQ  H33  H  HCH2  0   0.288  13.4060  -12.7831   5.5181
 MRQ  H34  H  HCH2  0   0.306  13.0750  -11.0694   5.5449
 MRQ  H35  H  HCR5  0   0.259  10.6429  -10.4185   5.3975
 MRQ  H36  H  HNH1  0   0.405  15.4937  -12.1075   4.9835
 MRQ  H38  H  HNH2  0   0.405  19.9553  -16.5962   4.8667
 MRQ  H39  H  HNH2  0   0.410  18.9648  -17.2872   3.6511
 MRQ  H40  H  HNH1  0   0.408  15.6344  -14.0628   3.7126
 MRQ  H2   H  HCR5  0   0.277   6.8607  -17.0901   0.9257
 MRQ  O5   O  O     0  -0.493  18.2423  -12.9717   2.3550
 MRQ  O2   O  O     0  -0.399  13.0214  -14.3895   3.4574
 MRQ  C14  C  CH2   0  -0.439  11.1532  -17.7280   2.0952

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
 MRQ  C25  C26  aromatic  1.388  0.020  1.388
 MRQ  C25  C24  aromatic  1.385  0.020  1.385
 MRQ  C26  C27  aromatic  1.385  0.020  1.385
 MRQ  C24  C23  single    1.395  0.020  1.395
 MRQ  C27  C28  single    1.394  0.020  1.394
 MRQ  C17  C16  aromatic  1.429  0.020  1.429
 MRQ  C17  C20  aromatic  1.352  0.020  1.352
 MRQ  C16  C15  aromatic  1.356  0.020  1.356
 MRQ  N1   C1   double    1.283  0.020  1.283
 MRQ  C23  C28  aromatic  1.398  0.020  1.398
 MRQ  C23  C22  single    1.508  0.020  1.508
 MRQ  N2   C1   single    1.379  0.020  1.379
 MRQ  C28  C29  single    1.500  0.020  1.500
 MRQ  C1   N3   single    1.371  0.020  1.371
 MRQ  C20  O45  aromatic  1.350  0.020  1.350
 MRQ  C15  O45  aromatic  1.355  0.020  1.355
 MRQ  C15  C14  single    1.495  0.020  1.495
 MRQ  C22  N6   single    1.461  0.020  1.461
 MRQ  S1   C29  single    1.830  0.020  1.830
 MRQ  S1   C30  single    1.805  0.020  1.805
 MRQ  C14  N6   single    1.456  0.020  1.456
 MRQ  N3   C2   single    1.445  0.020  1.445
 MRQ  C2   C3   single    1.528  0.020  1.528
 MRQ  N6   C13  single    1.440  0.020  1.440
 MRQ  C30  C31  single    1.535  0.020  1.535
 MRQ  O5   C33  double    1.221  0.020  1.221
 MRQ  C13  C12  single    1.519  0.020  1.519
 MRQ  C3   C4   single    1.523  0.020  1.523
 MRQ  O1   C6   double    1.218  0.020  1.218
 MRQ  C5   C33  single    1.532  0.020  1.532
 MRQ  C5   C4   single    1.533  0.020  1.533
 MRQ  C5   N4   single    1.441  0.020  1.441
 MRQ  C33  N8   single    1.338  0.020  1.338
 MRQ  N8   C31  single    1.432  0.020  1.432
 MRQ  O2   C12  double    1.204  0.020  1.204
 MRQ  C31  C32  single    1.541  0.020  1.541
 MRQ  C12  N5   single    1.397  0.020  1.397
 MRQ  C6   N4   single    1.350  0.020  1.350
 MRQ  C6   C7   single    1.517  0.020  1.517
 MRQ  N5   C11  single    1.389  0.020  1.389
 MRQ  N5   C8   aromatic  1.394  0.020  1.394
 MRQ  C11  C10  aromatic  1.355  0.020  1.355
 MRQ  C32  N7   single    1.341  0.020  1.341
 MRQ  C32  O4   double    1.217  0.020  1.217
 MRQ  C7   C8   single    1.483  0.020  1.483
 MRQ  C8   C9   single    1.360  0.020  1.360
 MRQ  C10  C9   aromatic  1.426  0.020  1.426
 MRQ  N1   H1   single    0.890  0.020  1.040
 MRQ  N2   H3   single    0.890  0.020  1.040
 MRQ  N2   H4   single    0.890  0.020  1.040
 MRQ  N3   H5   single    0.890  0.020  1.040
 MRQ  C2   H6   single    0.970  0.020  1.090
 MRQ  C2   H7   single    0.970  0.020  1.090
 MRQ  C3   H8   single    0.970  0.020  1.090
 MRQ  C3   H9   single    0.970  0.020  1.090
 MRQ  C10  H10  single    0.930  0.020  1.080
 MRQ  C11  H11  single    0.930  0.020  1.080
 MRQ  C13  H12  single    0.970  0.020  1.090
 MRQ  C13  H13  single    0.970  0.020  1.090
 MRQ  C14  H14  single    0.970  0.020  1.090
 MRQ  C14  H15  single    0.970  0.020  1.090
 MRQ  C16  H16  single    0.930  0.020  1.080
 MRQ  C17  H17  single    0.930  0.020  1.080
 MRQ  C22  H19  single    0.970  0.020  1.090
 MRQ  C22  H20  single    0.970  0.020  1.090
 MRQ  C24  H21  single    0.930  0.020  1.080
 MRQ  C25  H22  single    0.930  0.020  1.080
 MRQ  C26  H23  single    0.930  0.020  1.080
 MRQ  C27  H24  single    0.930  0.020  1.080
 MRQ  C29  H25  single    0.970  0.020  1.090
 MRQ  C29  H26  single    0.970  0.020  1.090
 MRQ  C30  H27  single    0.970  0.020  1.090
 MRQ  C30  H28  single    0.970  0.020  1.090
 MRQ  C31  H29  single    0.970  0.020  1.090
 MRQ  C4   H30  single    0.970  0.020  1.090
 MRQ  C4   H31  single    0.970  0.020  1.090
 MRQ  C5   H32  single    0.970  0.020  1.090
 MRQ  C7   H33  single    0.970  0.020  1.090
 MRQ  C7   H34  single    0.970  0.020  1.090
 MRQ  C9   H35  single    0.930  0.020  1.080
 MRQ  N4   H36  single    0.860  0.020  1.020
 MRQ  N7   H38  single    0.860  0.020  1.020
 MRQ  N7   H39  single    0.860  0.020  1.020
 MRQ  N8   H40  single    0.860  0.020  1.020
 MRQ  C20  H2   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
 MRQ  H1   N1   C1   112.00  3.000
 MRQ  N3   C1   N2   113.21  3.000
 MRQ  N3   C1   N1   127.33  3.000
 MRQ  N2   C1   N1   119.46  3.000
 MRQ  H4   N2   H3   111.92  3.000
 MRQ  H4   N2   C1   113.40  3.000
 MRQ  H3   N2   C1   116.22  3.000
 MRQ  H5   N3   C2   115.08  3.000
 MRQ  H5   N3   C1   115.76  3.000
 MRQ  C2   N3   C1   122.35  3.000
 MRQ  H7   C2   H6   105.94  3.000
 MRQ  H7   C2   C3   110.28  3.000
 MRQ  H6   C2   C3   110.65  3.000
 MRQ  H7   C2   N3   108.95  3.000
 MRQ  H6   C2   N3   106.91  3.000
 MRQ  C3   C2   N3   113.76  3.000
 MRQ  H9   C3   H8   105.98  3.000
 MRQ  H9   C3   C4   110.30  3.000
 MRQ  H8   C3   C4   107.91  3.000
 MRQ  H9   C3   C2   109.33  3.000
 MRQ  H8   C3   C2   109.11  3.000
 MRQ  C4   C3   C2   113.89  3.000
 MRQ  H10  C10  C9   127.09  3.000
 MRQ  H10  C10  C11  125.70  3.000
 MRQ  C9   C10  C11  107.21  3.000
 MRQ  H11  C11  N5   122.25  3.000
 MRQ  H11  C11  C10  129.15  3.000
 MRQ  N5   C11  C10  108.59  3.000
 MRQ  N5   C12  C13  114.68  3.000
 MRQ  N5   C12  O2   121.49  3.000
 MRQ  C13  C12  O2   123.80  3.000
 MRQ  H13  C13  H12  105.97  3.000
 MRQ  H13  C13  N6   109.67  3.000
 MRQ  H12  C13  N6   112.10  3.000
 MRQ  H13  C13  C12  106.07  3.000
 MRQ  H12  C13  C12  108.92  3.000
 MRQ  N6   C13  C12  113.66  3.000
 MRQ  O45  C15  C16  109.31  3.000
 MRQ  O45  C15  C14  118.22  3.000
 MRQ  C16  C15  C14  132.44  3.000
 MRQ  H16  C16  C17  127.21  3.000
 MRQ  H16  C16  C15  126.14  3.000
 MRQ  C17  C16  C15  106.65  3.000
 MRQ  H17  C17  C20  126.55  3.000
 MRQ  H17  C17  C16  127.56  3.000
 MRQ  C20  C17  C16  105.89  3.000
 MRQ  C20  O45  C15  107.98  3.000
 MRQ  H20  C22  H19  106.04  3.000
 MRQ  H20  C22  N6   111.06  3.000
 MRQ  H19  C22  N6   107.60  3.000
 MRQ  H20  C22  C23  108.17  3.000
 MRQ  H19  C22  C23  109.74  3.000
 MRQ  N6   C22  C23  113.94  3.000
 MRQ  C28  C23  C24  118.72  3.000
 MRQ  C28  C23  C22  122.43  3.000
 MRQ  C24  C23  C22  118.85  3.000
 MRQ  H21  C24  C25  119.40  3.000
 MRQ  H21  C24  C23  119.02  3.000
 MRQ  C25  C24  C23  121.58  3.000
 MRQ  H22  C25  C26  120.48  3.000
 MRQ  H22  C25  C24  120.00  3.000
 MRQ  C26  C25  C24  119.52  3.000
 MRQ  H23  C26  C27  120.06  3.000
 MRQ  H23  C26  C25  120.48  3.000
 MRQ  C27  C26  C25  119.46  3.000
 MRQ  H24  C27  C28  119.09  3.000
 MRQ  H24  C27  C26  119.58  3.000
 MRQ  C28  C27  C26  121.33  3.000
 MRQ  C29  C28  C27  118.35  3.000
 MRQ  C29  C28  C23  122.21  3.000
 MRQ  C27  C28  C23  119.38  3.000
 MRQ  H26  C29  H25  108.18  3.000
 MRQ  H26  C29  S1   107.60  3.000
 MRQ  H25  C29  S1   110.23  3.000
 MRQ  H26  C29  C28  110.17  3.000
 MRQ  H25  C29  C28  112.17  3.000
 MRQ  S1   C29  C28  108.40  3.000
 MRQ  H28  C30  H27  107.51  3.000
 MRQ  H28  C30  S1   105.81  3.000
 MRQ  H27  C30  S1   107.95  3.000
 MRQ  H28  C30  C31  111.00  3.000
 MRQ  H27  C30  C31  110.27  3.000
 MRQ  S1   C30  C31  113.99  3.000
 MRQ  H29  C31  N8   105.86  3.000
 MRQ  H29  C31  C32  105.46  3.000
 MRQ  N8   C31  C32  110.18  3.000
 MRQ  H29  C31  C30  107.79  3.000
 MRQ  C32  C31  C30  113.06  3.000
 MRQ  N8   C31  C30  113.85  3.000
 MRQ  O4   C32  N7   123.16  3.000
 MRQ  O4   C32  C31  121.71  3.000
 MRQ  N7   C32  C31  115.11  3.000
 MRQ  O5   C33  N8   123.61  3.000
 MRQ  N8   C33  C5   115.67  3.000
 MRQ  O5   C33  C5   120.72  3.000
 MRQ  H31  C4   H30  106.41  3.000
 MRQ  H31  C4   C5   108.73  3.000
 MRQ  H30  C4   C5   108.56  3.000
 MRQ  H31  C4   C3   108.89  3.000
 MRQ  H30  C4   C3   109.83  3.000
 MRQ  C5   C4   C3   114.13  3.000
 MRQ  H32  C5   N4   107.22  3.000
 MRQ  H32  C5   C4   109.75  3.000
 MRQ  N4   C5   C4   111.55  3.000
 MRQ  H32  C5   C33  106.47  3.000
 MRQ  N4   C5   C33  111.61  3.000
 MRQ  C4   C5   C33  110.06  3.000
 MRQ  O1   C6   N4   123.92  3.000
 MRQ  N4   C6   C7   113.24  3.000
 MRQ  O1   C6   C7   122.82  3.000
 MRQ  H34  C7   H33  105.98  3.000
 MRQ  H34  C7   C8   107.09  3.000
 MRQ  H33  C7   C8   111.99  3.000
 MRQ  H34  C7   C6   107.45  3.000
 MRQ  H33  C7   C6   110.07  3.000
 MRQ  C8   C7   C6   113.80  3.000
 MRQ  N5   C8   C9   107.45  3.000
 MRQ  C9   C8   C7   126.91  3.000
 MRQ  N5   C8   C7   125.62  3.000
 MRQ  H35  C9   C8   124.80  3.000
 MRQ  H35  C9   C10  126.77  3.000
 MRQ  C8   C9   C10  108.43  3.000
 MRQ  H36  N4   C6   117.67  3.000
 MRQ  H36  N4   C5   117.01  3.000
 MRQ  C6   N4   C5   125.04  3.000
 MRQ  C8   N5   C12  126.47  3.000
 MRQ  C8   N5   C11  108.33  3.000
 MRQ  C12  N5   C11  125.20  3.000
 MRQ  C22  N6   C14  115.54  3.000
 MRQ  C14  N6   C13  113.10  3.000
 MRQ  C22  N6   C13  111.22  3.000
 MRQ  H39  N7   H38  116.75  3.000
 MRQ  H39  N7   C32  122.77  3.000
 MRQ  H38  N7   C32  119.63  3.000
 MRQ  H40  N8   C33  118.62  3.000
 MRQ  H40  N8   C31  117.89  3.000
 MRQ  C33  N8   C31  123.49  3.000
 MRQ  C30  S1   C29  101.15  3.000
 MRQ  H2   C20  O45  116.72  3.000
 MRQ  H2   C20  C17  133.12  3.000
 MRQ  O45  C20  C17  110.16  3.000
 MRQ  H15  C14  H14  105.89  3.000
 MRQ  H15  C14  N6   108.82  3.000
 MRQ  H14  C14  N6   107.21  3.000
 MRQ  H15  C14  C15  107.10  3.000
 MRQ  H14  C14  C15  109.68  3.000
 MRQ  N6   C14  C15  117.56  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
 MRQ  CONST_01  C8   N5   C11  C10     0.00   0.0  0
 MRQ  CONST_02  N5   C8   C9   C10     0.00   0.0  0
 MRQ  CONST_03  C9   C8   N5   C11     0.00   0.0  0
 MRQ  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 MRQ  CONST_05  C20  C17  C16  C15     0.00   0.0  0
 MRQ  CONST_06  C17  C20  O45  C15     0.00   0.0  0
 MRQ  CONST_07  O45  C20  C17  C16     0.00   0.0  0
 MRQ  CONST_08  C20  O45  C15  C16     0.00   0.0  0
 MRQ  CONST_09  O45  C15  C16  C17     0.00   0.0  0
 MRQ  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 MRQ  CONST_11  C26  C27  C28  C23     0.00   0.0  0
 MRQ  CONST_12  C27  C26  C25  C24     0.00   0.0  0
 MRQ  CONST_13  C27  C28  C23  C24     0.00   0.0  0
 MRQ  CONST_14  C28  C27  C26  C25     0.00   0.0  0
 MRQ  CONST_15  C28  C23  C24  C25     0.00   0.0  0
 MRQ  CONST_16  N5   C11  C10  C9      0.00   0.0  0
 MRQ  CONST_17  C13  C12  N5   C11     0.00   0.0  0
 MRQ  CONST_18  C8   N5   C12  C13   180.00   0.0  0
 MRQ  CONST_19  C5   C33  N8   C31   180.00   0.0  0
 MRQ  CONST_20  C7   C6   N4   C5    180.00   0.0  0
 MRQ  CONST_21  C17  C16  C15  C14   180.00   0.0  0
 MRQ  CONST_22  C20  O45  C15  C14   180.00   0.0  0
 MRQ  CONST_23  C11  N5   C12  O2    180.00   0.0  0
 MRQ  CONST_24  C8   N5   C12  O2      0.00   0.0  0
 MRQ  CONST_25  O5   C33  N8   C31     0.00   0.0  0
 MRQ  CONST_26  O1   C6   N4   C5      0.00   0.0  0
 MRQ  CONST_27  H35  C9   C10  C11   180.00   0.0  0
 MRQ  CONST_28  H11  C11  N5   C12     0.00   0.0  0
 MRQ  CONST_29  H17  C17  C16  C15   180.00   0.0  0
 MRQ  CONST_30  H2   C20  O45  C15   180.00   0.0  0
 MRQ  CONST_31  H16  C16  C15  O45   180.00   0.0  0
 MRQ  CONST_32  H21  C24  C23  C22     0.00   0.0  0
 MRQ  CONST_33  H22  C25  C24  C23   180.00   0.0  0
 MRQ  CONST_34  H24  C27  C28  C23   180.00   0.0  0
 MRQ  CONST_35  H23  C26  C25  C24   180.00   0.0  0
 MRQ  CONST_36  H10  C10  C9   C8    180.00   0.0  0
 MRQ  CONST_37  H40  N8   C33  C5      0.00   0.0  0
 MRQ  CONST_38  H36  N4   C6   C7      0.00   0.0  0
 MRQ  CONST_39  H38  N7   C32  C31   180.00   0.0  0
 MRQ  CONST_40  H39  N7   C32  C31     0.00   0.0  0
 MRQ  CONST_41  C2   N3   C1   N1      0.00   0.0  0
 MRQ  CONST_42  C2   N3   C1   N2    180.00   0.0  0
 MRQ  CONST_46  H1   N1   C1   N2    180.00   0.0  0
 MRQ  Var_01    C22  N6   C13  C12   -84.52  30.0  1
 MRQ  Var_02    C23  C22  N6   C13  -175.51  30.0  1
 MRQ  Var_03    S1   C29  C28  C23   -98.64  30.0  1
 MRQ  Var_04    N6   C22  C23  C24   111.35  30.0  1
 MRQ  Var_05    C31  C30  S1   C29   -65.83  30.0  1
 MRQ  Var_06    N5   C8   C7   C6     66.75  30.0  1
 MRQ  Var_07    N4   C6   C7   C8   -163.15  30.0  1
 MRQ  Var_08    N6   C13  C12  N5    174.65  30.0  1
 MRQ  Var_09    C15  C14  N6   C13    68.26  30.0  1
 MRQ  Var_10    N6   C14  C15  C16   119.55  30.0  2
 MRQ  Var_11    C5   C4   C3   C2    -65.91  30.0  3
 MRQ  Var_12    C3   C2   N3   C1     74.12  30.0  3
 MRQ  Var_13    C4   C3   C2   N3   -176.31  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
 MRQ  chir_01  C31  C30  N8  C32  positiv
 MRQ  chir_02  C5   N4   C4  C33  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
 MRQ  plan-1  C10  0.020
 MRQ  plan-1  C11  0.020
 MRQ  plan-1  C12  0.020
 MRQ  plan-1  C13  0.020
 MRQ  plan-1  C7   0.020
 MRQ  plan-1  C8   0.020
 MRQ  plan-1  C9   0.020
 MRQ  plan-1  N5   0.020
 MRQ  plan-1  H10  0.020
 MRQ  plan-1  H11  0.020
 MRQ  plan-1  H35  0.020
 MRQ  plan-1  O2   0.020
 MRQ  plan-2  N1   0.020
 MRQ  plan-2  C1   0.020
 MRQ  plan-2  N2   0.020
 MRQ  plan-2  N3   0.020
 MRQ  plan-2  C2   0.020
 MRQ  plan-2  H1   0.020
 MRQ  plan-2  H3   0.020
 MRQ  plan-2  H4   0.020
 MRQ  plan-2  H5   0.020
 MRQ  plan-3  C22  0.020
 MRQ  plan-3  C23  0.020
 MRQ  plan-3  C24  0.020
 MRQ  plan-3  C25  0.020
 MRQ  plan-3  C26  0.020
 MRQ  plan-3  C27  0.020
 MRQ  plan-3  C28  0.020
 MRQ  plan-3  C29  0.020
 MRQ  plan-3  H21  0.020
 MRQ  plan-3  H22  0.020
 MRQ  plan-3  H23  0.020
 MRQ  plan-3  H24  0.020
 MRQ  plan-4  C15  0.020
 MRQ  plan-4  C16  0.020
 MRQ  plan-4  C17  0.020
 MRQ  plan-4  O45  0.020
 MRQ  plan-4  C20  0.020
 MRQ  plan-4  H16  0.020
 MRQ  plan-4  H17  0.020
 MRQ  plan-4  H2   0.020
 MRQ  plan-4  C14  0.020
 MRQ  plan-5  C31  0.020
 MRQ  plan-5  C32  0.020
 MRQ  plan-5  N7   0.020
 MRQ  plan-5  O4   0.020
 MRQ  plan-5  H38  0.020
 MRQ  plan-5  H39  0.020
 MRQ  plan-6  C31  0.020
 MRQ  plan-6  C33  0.020
 MRQ  plan-6  C5   0.020
 MRQ  plan-6  N8   0.020
 MRQ  plan-6  H40  0.020
 MRQ  plan-6  O5   0.020
 MRQ  plan-7  C5   0.020
 MRQ  plan-7  C6   0.020
 MRQ  plan-7  C7   0.020
 MRQ  plan-7  N4   0.020
 MRQ  plan-7  O1   0.020
 MRQ  plan-7  H36  0.020

