# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 08:59:52 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: methyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
#
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
 LRZ  LRZ  "methyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate"  ligand  76  44  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LRZ
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
 LRZ  C1   C  CR6   0  -0.075   4.1871  29.8345  -18.8914
 LRZ  C2   C  CR16  0  -0.418   3.3615  28.9229  -19.5872
 LRZ  C3   C  CR6   0   0.336   3.7060  27.6013  -19.6823
 LRZ  C4   C  CR66  0   0.015   4.9142  27.1260  -19.0965
 LRZ  C5   C  CR66  0   0.152   5.7203  28.0489  -18.3884
 LRZ  C6   C  CR16  0  -0.360   5.3385  29.4015  -18.2876
 LRZ  O1   O  OH1   0  -0.620   2.9598  26.6902  -20.3331
 LRZ  O2   O  O2    0  -0.456   4.5770  32.0148  -18.1375
 LRZ  O3   O  O     0  -0.445   2.8589  31.7003  -19.5251
 LRZ  O5   O  OH1   0  -0.667  12.7294  29.1977  -17.1870
 LRZ  C10  C  CR16  0  -0.314   6.9225  27.5869  -17.8091
 LRZ  C11  C  C     0   0.598   3.7934  31.2634  -18.8958
 LRZ  C12  C  CH3   0  -0.422   4.3393  33.4198  -18.1307
 LRZ  C13  C  C     0   0.743   8.2015  23.6854  -19.2264
 LRZ  C14  C  CH2   0  -0.308   9.7155  21.8459  -19.7167
 LRZ  C15  C  CH2   0  -0.487  10.7691  21.9464  -18.5943
 LRZ  C16  C  CH2   0  -0.283  12.1160  22.4979  -19.0445
 LRZ  C17  C  C     0   0.602  12.9707  24.7619  -19.5707
 LRZ  C18  C  CH2   0  -0.312  13.4003  27.1343  -20.1231
 LRZ  C19  C  CR15  0   0.029  12.8316  28.3512  -19.4139
 LRZ  C20  C  CR15  0  -0.037  12.3789  28.0871  -17.9756
 LRZ  C21  C  CR15  0  -0.037  10.8557  27.9834  -18.1214
 LRZ  C22  C  CR15  0   0.208  10.6084  29.0059  -19.2265
 LRZ  C23  C  CR15  0   0.116   8.9462  27.7579  -20.6467
 LRZ  C24  C  CR56  0   0.014   7.5209  29.2654  -21.0354
 LRZ  C25  C  CR6   0   0.457   6.4497  30.0842  -21.4293
 LRZ  C26  C  CR16  0   0.043   7.3919  31.7625  -20.1734
 LRZ  C27  C  CR56  0   0.487   8.4587  29.8423  -20.1952
 LRZ  C7   C  CR16  0  -0.375   5.3473  25.7908  -19.2357
 LRZ  C8   C  CR6   0   0.378   6.5362  25.3783  -18.6828
 LRZ  C9   C  CR16  0  -0.279   7.3218  26.2896  -17.9393
 LRZ  N1   N  NH1   0  -0.776   6.9399  24.0439  -18.8167
 LRZ  N10  N  N     0  -0.454   8.4407  31.0891  -19.7317
 LRZ  N2   N  NH1   0  -0.664   8.4124  22.3605  -19.3521
 LRZ  N3   N  NH1   0  -0.699  11.9639  23.8413  -19.5546
 LRZ  N4   N  NH1   0  -0.678  12.5391  25.9863  -20.0351
 LRZ  N5   N  N     0  -0.733  14.1912  24.5908  -19.2089
 LRZ  N6   N  NR5   0  -0.545   9.3749  28.8566  -19.9478
 LRZ  N7   N  N     0  -0.450   7.8473  27.9609  -21.3070
 LRZ  N8   N  NH2   0  -0.814   5.4860  29.6656  -22.2603
 LRZ  N9   N  N     0  -0.469   6.4210  31.3422  -20.9790
 LRZ  O4   O  O     0  -0.521   9.0708  24.5194  -19.4686
 LRZ  O6   O  OH1   0  -0.654  10.1455  28.3248  -16.9646
 LRZ  O7   O  O     0  -0.496  11.6766  28.8303  -20.1157
 LRZ  H1   H  HCR6  0   0.268   2.4515  29.2774  -20.0571
 LRZ  H2   H  HCR6  0   0.258   5.9887  30.0822  -17.7547
 LRZ  H6   H  HOH1  0   0.478   2.1702  27.1017  -20.7035
 LRZ  H5   H  HCR6  0   0.257   7.5369  28.2859  -17.2573
 LRZ  H8   H  HCH3  0   0.251   5.0821  33.8443  -17.4617
 LRZ  H10  H  HCH3  0   0.237   4.4644  33.8472  -19.1257
 LRZ  H9   H  HCH3  0   0.239   3.3422  33.6570  -17.7599
 LRZ  H12  H  HCH2  0   0.266   9.5707  20.8056  -20.0019
 LRZ  H13  H  HCH2  0   0.251  10.0571  22.3591  -20.6170
 LRZ  H14  H  HCH2  0   0.246  10.3908  22.5775  -17.7869
 LRZ  H15  H  HCH2  0   0.254  10.9353  20.9620  -18.1545
 LRZ  H16  H  HCH2  0   0.229  12.7884  22.4766  -18.1805
 LRZ  H17  H  HCH2  0   0.226  12.5588  21.8410  -19.8016
 LRZ  H21  H  HCH2  0   0.257  14.3539  26.8851  -19.6604
 LRZ  H22  H  HCH2  0   0.245  13.6149  27.3933  -21.1650
 LRZ  H23  H  HCR5  0   0.246  13.5986  29.1341  -19.4172
 LRZ  H24  H  HCR5  0   0.243  12.8137  27.1609  -17.5788
 LRZ  H26  H  HCR5  0   0.251  10.5987  26.9810  -18.4811
 LRZ  H28  H  HCR5  0   0.251  10.5896  30.0161  -18.7997
 LRZ  H29  H  HCR5  0   0.298   9.4807  26.8221  -20.6196
 LRZ  H32  H  HCR6  0   0.248   7.3083  32.7910  -19.8386
 LRZ  H3   H  HCR6  0   0.263   4.7532  25.0836  -19.8001
 LRZ  H4   H  HCR6  0   0.263   8.2336  25.9564  -17.4657
 LRZ  H7   H  HNH1  0   0.408   6.2018  23.3630  -18.9196
 LRZ  H11  H  HNH1  0   0.402   7.7222  21.7079  -19.0173
 LRZ  H18  H  HNH1  0   0.412  11.0156  24.2014  -19.5582
 LRZ  H19  H  HNH1  0   0.389  11.7663  25.9606  -20.6794
 LRZ  H20  H  H     0   0.323  14.3352  23.6728  -18.8089
 LRZ  H31  H  HNH2  0   0.396   4.6556  30.2266  -22.3521
 LRZ  H30  H  HNH2  0   0.403   5.3883  28.6824  -22.4485
 LRZ  H27  H  HOH1  0   0.470  10.0235  27.5336  -16.4302
 LRZ  H25  H  HOH1  0   0.445  12.1930  29.1730  -16.3860

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
 LRZ  N8   C25  single    1.340  0.020  1.340
 LRZ  N9   C25  aromatic  1.336  0.020  1.336
 LRZ  N9   C26  aromatic  1.330  0.020  1.330
 LRZ  C25  C24  aromatic  1.405  0.020  1.405
 LRZ  C26  N10  aromatic  1.322  0.020  1.322
 LRZ  C24  N7   aromatic  1.372  0.020  1.372
 LRZ  C24  C27  aromatic  1.385  0.020  1.385
 LRZ  N7   C23  aromatic  1.298  0.020  1.298
 LRZ  N10  C27  aromatic  1.330  0.020  1.330
 LRZ  C27  N6   aromatic  1.368  0.020  1.368
 LRZ  C23  N6   aromatic  1.371  0.020  1.371
 LRZ  N6   C22  single    1.437  0.020  1.437
 LRZ  C14  N2   single    1.448  0.020  1.448
 LRZ  C14  C15  single    1.543  0.020  1.543
 LRZ  O7   C22  single    1.401  0.020  1.401
 LRZ  O7   C19  single    1.434  0.020  1.434
 LRZ  N2   C13  single    1.348  0.020  1.348
 LRZ  C15  C16  single    1.523  0.020  1.523
 LRZ  N5   C17  double    1.284  0.020  1.284
 LRZ  C22  C21  single    1.526  0.020  1.526
 LRZ  O1   C3   single    1.346  0.020  1.346
 LRZ  C13  O4   double    1.229  0.020  1.229
 LRZ  C13  N1   single    1.374  0.020  1.374
 LRZ  N4   C18  single    1.438  0.020  1.438
 LRZ  N4   C17  single    1.379  0.020  1.379
 LRZ  C18  C19  single    1.519  0.020  1.519
 LRZ  C17  N3   single    1.364  0.020  1.364
 LRZ  C19  C20  single    1.531  0.020  1.531
 LRZ  C16  N3   single    1.445  0.020  1.445
 LRZ  N1   C8   single    1.401  0.020  1.401
 LRZ  C7   C4   aromatic  1.411  0.020  1.411
 LRZ  C7   C8   aromatic  1.374  0.020  1.374
 LRZ  C3   C4   aromatic  1.424  0.020  1.424
 LRZ  C3   C2   aromatic  1.369  0.020  1.369
 LRZ  C4   C5   aromatic  1.415  0.020  1.415
 LRZ  C8   C9   aromatic  1.414  0.020  1.414
 LRZ  C2   C1   aromatic  1.413  0.020  1.413
 LRZ  C21  C20  single    1.534  0.020  1.534
 LRZ  C21  O6   single    1.400  0.020  1.400
 LRZ  C5   C6   aromatic  1.409  0.020  1.409
 LRZ  C5   C10  aromatic  1.412  0.020  1.412
 LRZ  C9   C10  aromatic  1.364  0.020  1.364
 LRZ  C1   C11  single    1.482  0.020  1.482
 LRZ  C1   C6   aromatic  1.370  0.020  1.370
 LRZ  C20  O5   single    1.406  0.020  1.406
 LRZ  O3   C11  double    1.208  0.020  1.208
 LRZ  C11  O2   single    1.324  0.020  1.324
 LRZ  O2   C12  single    1.425  0.020  1.425
 LRZ  C2   H1   single    0.930  0.020  1.080
 LRZ  C6   H2   single    0.930  0.020  1.080
 LRZ  O1   H6   single    0.850  0.020  0.980
 LRZ  O5   H25  single    0.850  0.020  0.980
 LRZ  C10  H5   single    0.930  0.020  1.080
 LRZ  C12  H8   single    0.970  0.020  1.090
 LRZ  C12  H10  single    0.970  0.020  1.090
 LRZ  C12  H9   single    0.970  0.020  1.090
 LRZ  C14  H12  single    0.970  0.020  1.090
 LRZ  C14  H13  single    0.970  0.020  1.090
 LRZ  C15  H14  single    0.970  0.020  1.090
 LRZ  C15  H15  single    0.970  0.020  1.090
 LRZ  C16  H16  single    0.970  0.020  1.090
 LRZ  C16  H17  single    0.970  0.020  1.090
 LRZ  C18  H21  single    0.970  0.020  1.090
 LRZ  C18  H22  single    0.970  0.020  1.090
 LRZ  C19  H23  single    0.970  0.020  1.090
 LRZ  C20  H24  single    0.970  0.020  1.090
 LRZ  C21  H26  single    0.970  0.020  1.090
 LRZ  C22  H28  single    0.970  0.020  1.090
 LRZ  C23  H29  single    0.930  0.020  1.080
 LRZ  C26  H32  single    0.930  0.020  1.080
 LRZ  C7   H3   single    0.930  0.020  1.080
 LRZ  C9   H4   single    0.930  0.020  1.080
 LRZ  N1   H7   single    0.890  0.020  1.040
 LRZ  N2   H11  single    0.860  0.020  1.020
 LRZ  N3   H18  single    0.890  0.020  1.040
 LRZ  N4   H19  single    0.890  0.020  1.040
 LRZ  N5   H20  single    0.890  0.020  1.040
 LRZ  N8   H31  single    0.890  0.020  1.040
 LRZ  N8   H30  single    0.890  0.020  1.040
 LRZ  O6   H27  single    0.850  0.020  0.980

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
 LRZ  C11  C1   C6   121.95  3.000
 LRZ  C6   C1   C2   120.27  3.000
 LRZ  C11  C1   C2   117.72  3.000
 LRZ  H1   C2   C3   119.80  3.000
 LRZ  H1   C2   C1   119.54  3.000
 LRZ  C3   C2   C1   120.65  3.000
 LRZ  O1   C3   C4   116.32  3.000
 LRZ  C4   C3   C2   120.47  3.000
 LRZ  O1   C3   C2   123.21  3.000
 LRZ  C7   C4   C5   119.46  3.000
 LRZ  C5   C4   C3   118.12  3.000
 LRZ  C7   C4   C3   122.39  3.000
 LRZ  C10  C5   C6   121.02  3.000
 LRZ  C10  C5   C4   118.48  3.000
 LRZ  C6   C5   C4   120.49  3.000
 LRZ  H2   C6   C5   118.46  3.000
 LRZ  H2   C6   C1   121.55  3.000
 LRZ  C5   C6   C1   119.97  3.000
 LRZ  H6   O1   C3   110.54  3.000
 LRZ  C12  O2   C11  117.61  3.000
 LRZ  H25  O5   C20  107.87  3.000
 LRZ  H5   C10  C9   119.81  3.000
 LRZ  H5   C10  C5   118.77  3.000
 LRZ  C9   C10  C5   121.42  3.000
 LRZ  O3   C11  O2   123.41  3.000
 LRZ  O2   C11  C1   112.84  3.000
 LRZ  O3   C11  C1   123.75  3.000
 LRZ  H9   C12  H10  109.28  3.000
 LRZ  H9   C12  H8   109.34  3.000
 LRZ  H10  C12  H8   109.30  3.000
 LRZ  H9   C12  O2   111.64  3.000
 LRZ  H10  C12  O2   111.29  3.000
 LRZ  H8   C12  O2   105.92  3.000
 LRZ  O4   C13  N2   122.57  3.000
 LRZ  O4   C13  N1   122.09  3.000
 LRZ  N2   C13  N1   115.34  3.000
 LRZ  H13  C14  H12  105.96  3.000
 LRZ  H13  C14  N2   108.81  3.000
 LRZ  H12  C14  N2   106.61  3.000
 LRZ  H13  C14  C15  110.85  3.000
 LRZ  H12  C14  C15  110.11  3.000
 LRZ  N2   C14  C15  114.11  3.000
 LRZ  H15  C15  H14  106.03  3.000
 LRZ  H15  C15  C16  108.13  3.000
 LRZ  H14  C15  C16  108.39  3.000
 LRZ  H15  C15  C14  109.79  3.000
 LRZ  H14  C15  C14  109.80  3.000
 LRZ  C16  C15  C14  114.35  3.000
 LRZ  H17  C16  H16  106.58  3.000
 LRZ  H17  C16  N3   110.85  3.000
 LRZ  H16  C16  N3   111.17  3.000
 LRZ  H17  C16  C15  110.15  3.000
 LRZ  H16  C16  C15  107.62  3.000
 LRZ  N3   C16  C15  110.36  3.000
 LRZ  N5   C17  N4   120.70  3.000
 LRZ  N4   C17  N3   111.85  3.000
 LRZ  N5   C17  N3   127.44  3.000
 LRZ  H22  C18  H21  106.67  3.000
 LRZ  H22  C18  N4   111.38  3.000
 LRZ  H21  C18  N4   108.41  3.000
 LRZ  H22  C18  C19  109.16  3.000
 LRZ  H21  C18  C19  108.23  3.000
 LRZ  N4   C18  C19  112.75  3.000
 LRZ  H23  C19  O7   108.88  3.000
 LRZ  H23  C19  C20  109.45  3.000
 LRZ  O7   C19  C20  106.22  3.000
 LRZ  H23  C19  C18  107.99  3.000
 LRZ  C20  C19  C18  114.28  3.000
 LRZ  O7   C19  C18  109.93  3.000
 LRZ  H24  C20  C21  111.76  3.000
 LRZ  H24  C20  C19  111.60  3.000
 LRZ  C21  C20  C19  102.48  3.000
 LRZ  H24  C20  O5   111.40  3.000
 LRZ  C21  C20  O5   110.74  3.000
 LRZ  C19  C20  O5   108.48  3.000
 LRZ  H26  C21  O6   112.06  3.000
 LRZ  H26  C21  C22  109.71  3.000
 LRZ  O6   C21  C22  110.67  3.000
 LRZ  H26  C21  C20  109.03  3.000
 LRZ  O6   C21  C20  114.14  3.000
 LRZ  C22  C21  C20  100.63  3.000
 LRZ  H28  C22  O7   112.05  3.000
 LRZ  H28  C22  N6   106.04  3.000
 LRZ  O7   C22  N6   108.84  3.000
 LRZ  H28  C22  C21  109.77  3.000
 LRZ  O7   C22  C21  104.61  3.000
 LRZ  N6   C22  C21  115.67  3.000
 LRZ  H29  C23  N7   124.63  3.000
 LRZ  H29  C23  N6   121.86  3.000
 LRZ  N7   C23  N6   113.50  3.000
 LRZ  N7   C24  C27  110.80  3.000
 LRZ  C27  C24  C25  116.34  3.000
 LRZ  N7   C24  C25  132.86  3.000
 LRZ  N9   C25  N8   119.19  3.000
 LRZ  N9   C25  C24  118.07  3.000
 LRZ  N8   C25  C24  122.71  3.000
 LRZ  H32  C26  N9   115.49  3.000
 LRZ  H32  C26  N10  116.15  3.000
 LRZ  N9   C26  N10  128.35  3.000
 LRZ  N6   C27  N10  128.41  3.000
 LRZ  N6   C27  C24  105.24  3.000
 LRZ  N10  C27  C24  126.34  3.000
 LRZ  H3   C7   C8   119.24  3.000
 LRZ  H3   C7   C4   120.09  3.000
 LRZ  C8   C7   C4   120.66  3.000
 LRZ  N1   C8   C9   120.27  3.000
 LRZ  C9   C8   C7   119.90  3.000
 LRZ  N1   C8   C7   119.79  3.000
 LRZ  H4   C9   C8   120.04  3.000
 LRZ  H4   C9   C10  119.92  3.000
 LRZ  C8   C9   C10  120.04  3.000
 LRZ  H7   N1   C8   116.21  3.000
 LRZ  H7   N1   C13  117.71  3.000
 LRZ  C8   N1   C13  122.80  3.000
 LRZ  C27  N10  C26  111.82  3.000
 LRZ  H11  N2   C14  118.05  3.000
 LRZ  H11  N2   C13  119.92  3.000
 LRZ  C14  N2   C13  120.92  3.000
 LRZ  H18  N3   C17  116.76  3.000
 LRZ  H18  N3   C16  115.45  3.000
 LRZ  C17  N3   C16  123.63  3.000
 LRZ  H19  N4   C18  116.18  3.000
 LRZ  H19  N4   C17  115.67  3.000
 LRZ  C18  N4   C17  122.83  3.000
 LRZ  H20  N5   C17  111.56  3.000
 LRZ  C27  N6   C23  106.01  3.000
 LRZ  C23  N6   C22  127.43  3.000
 LRZ  C27  N6   C22  126.21  3.000
 LRZ  C24  N7   C23  104.44  3.000
 LRZ  H30  N8   H31  116.60  3.000
 LRZ  H30  N8   C25  119.44  3.000
 LRZ  H31  N8   C25  118.42  3.000
 LRZ  C26  N9   C25  119.08  3.000
 LRZ  H27  O6   C21  108.82  3.000
 LRZ  C22  O7   C19  110.21  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
 LRZ  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 LRZ  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 LRZ  CONST_03  C10  C5   C6   C1    180.00   0.0  0
 LRZ  CONST_04  C7   C4   C3   C2    180.00   0.0  0
 LRZ  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 LRZ  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 LRZ  CONST_07  C8   C7   C4   C3    180.00   0.0  0
 LRZ  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 LRZ  CONST_09  C10  C5   C4   C3    180.00   0.0  0
 LRZ  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 LRZ  CONST_11  C9   C8   C7   C4      0.00   0.0  0
 LRZ  CONST_12  C9   C10  C5   C4      0.00   0.0  0
 LRZ  CONST_13  C8   C7   C4   C5      0.00   0.0  0
 LRZ  CONST_14  C8   C9   C10  C5      0.00   0.0  0
 LRZ  CONST_15  C7   C4   C5   C6    180.00   0.0  0
 LRZ  CONST_16  C9   C10  C5   C6    180.00   0.0  0
 LRZ  CONST_17  C7   C4   C5   C10     0.00   0.0  0
 LRZ  CONST_18  C7   C8   C9   C10     0.00   0.0  0
 LRZ  CONST_19  C25  C24  N7   C23   180.00   0.0  0
 LRZ  CONST_20  C27  C24  N7   C23     0.00   0.0  0
 LRZ  CONST_21  C24  C27  N6   C23     0.00   0.0  0
 LRZ  CONST_22  N10  C27  N6   C23   180.00   0.0  0
 LRZ  CONST_23  C26  N9   C25  C24     0.00   0.0  0
 LRZ  CONST_24  N6   C23  N7   C24     0.00   0.0  0
 LRZ  CONST_25  C26  N10  C27  C24     0.00   0.0  0
 LRZ  CONST_26  N10  C26  N9   C25     0.00   0.0  0
 LRZ  CONST_27  N10  C27  C24  C25     0.00   0.0  0
 LRZ  CONST_28  N6   C27  C24  C25   180.00   0.0  0
 LRZ  CONST_29  N6   C27  N10  C26   180.00   0.0  0
 LRZ  CONST_30  N9   C25  C24  C27     0.00   0.0  0
 LRZ  CONST_31  N9   C26  N10  C27     0.00   0.0  0
 LRZ  CONST_32  N7   C23  N6   C27     0.00   0.0  0
 LRZ  CONST_33  N7   C24  C27  N10   180.00   0.0  0
 LRZ  CONST_34  N7   C24  C27  N6      0.00   0.0  0
 LRZ  CONST_35  N9   C25  C24  N7    180.00   0.0  0
 LRZ  CONST_36  C24  C27  N6   C22   180.00   0.0  0
 LRZ  CONST_37  N10  C27  N6   C22     0.00   0.0  0
 LRZ  CONST_38  N7   C23  N6   C22   180.00   0.0  0
 LRZ  CONST_39  O1   C3   C2   C1    180.00   0.0  0
 LRZ  CONST_40  C11  C1   C2   C3    180.00   0.0  0
 LRZ  CONST_41  N1   C8   C7   C4    180.00   0.0  0
 LRZ  CONST_42  O1   C3   C4   C5    180.00   0.0  0
 LRZ  CONST_43  C11  C1   C6   C5    180.00   0.0  0
 LRZ  CONST_44  C7   C4   C3   O1      0.00   0.0  0
 LRZ  CONST_45  N1   C8   C9   C10   180.00   0.0  0
 LRZ  CONST_46  N8   C25  N9   C26   180.00   0.0  0
 LRZ  CONST_47  N8   C25  C24  C27   180.00   0.0  0
 LRZ  CONST_48  N8   C25  C24  N7      0.00   0.0  0
 LRZ  CONST_49  H2   C6   C1   C2    180.00   0.0  0
 LRZ  CONST_50  H3   C7   C4   C3      0.00   0.0  0
 LRZ  CONST_51  H1   C2   C3   C4    180.00   0.0  0
 LRZ  CONST_52  H2   C6   C5   C4    180.00   0.0  0
 LRZ  CONST_53  H5   C10  C5   C4    180.00   0.0  0
 LRZ  CONST_54  H3   C7   C4   C5    180.00   0.0  0
 LRZ  CONST_55  H4   C9   C10  C5    180.00   0.0  0
 LRZ  CONST_56  H5   C10  C5   C6      0.00   0.0  0
 LRZ  CONST_57  H1   C2   C1   C6    180.00   0.0  0
 LRZ  CONST_58  H2   C6   C5   C10     0.00   0.0  0
 LRZ  CONST_59  H29  C23  N6   C22     0.00   0.0  0
 LRZ  CONST_60  H29  C23  N7   C24   180.00   0.0  0
 LRZ  CONST_61  H32  C26  N9   C25   180.00   0.0  0
 LRZ  CONST_62  H32  C26  N10  C27   180.00   0.0  0
 LRZ  CONST_63  H29  C23  N6   C27   180.00   0.0  0
 LRZ  CONST_64  H4   C9   C8   C7    180.00   0.0  0
 LRZ  CONST_65  H5   C10  C9   C8    180.00   0.0  0
 LRZ  CONST_66  H3   C7   C8   C9    180.00   0.0  0
 LRZ  CONST_69  H31  N8   C25  C24   180.00   0.0  0
 LRZ  CONST_70  H30  N8   C25  C24     0.00   0.0  0
 LRZ  CONST_73  H31  N8   C25  N9      0.00   0.0  0
 LRZ  CONST_74  H30  N8   C25  N9    180.00   0.0  0
 LRZ  CONST_75  O4   C13  N1   C8      0.00   0.0  0
 LRZ  CONST_76  N2   C13  N1   C8    180.00   0.0  0
 LRZ  CONST_77  O4   C13  N2   C14     0.00   0.0  0
 LRZ  CONST_78  N1   C13  N2   C14   180.00   0.0  0
 LRZ  CONST_79  N5   C17  N3   C16     0.00   0.0  0
 LRZ  CONST_80  N4   C17  N3   C16   180.00   0.0  0
 LRZ  CONST_81  N5   C17  N4   C18     0.00   0.0  0
 LRZ  CONST_82  N3   C17  N4   C18   180.00   0.0  0
 LRZ  CONST_83  H11  N2   C13  O4    180.00   0.0  0
 LRZ  CONST_85  H11  N2   C13  N1      0.00   0.0  0
 LRZ  CONST_87  H20  N5   C17  N3      0.00   0.0  0
 LRZ  CONST_89  H20  N5   C17  N4    180.00   0.0  0
 LRZ  Var_01    O3   C11  C1   C2     -4.73  30.0  2
 LRZ  Var_02    O2   C11  C1   C2    175.40  30.0  2
 LRZ  Var_03    O3   C11  C1   C6    172.53  30.0  2
 LRZ  Var_04    O2   C11  C1   C6     -7.35  30.0  2
 LRZ  Var_05    C12  O2   C11  C1    176.32  30.0  3
 LRZ  Var_06    C19  C18  N4   C17  -126.57  30.0  3
 LRZ  Var_07    H19  N4   C18  C19    80.35  30.0  3
 LRZ  Var_08    C12  O2   C11  O3     -3.55  30.0  3
 LRZ  Var_09    C15  C14  N2   C13    72.54  30.0  1
 LRZ  Var_10    N3   C16  C15  C14    61.19  30.0  3
 LRZ  Var_11    C17  N3   C16  C15   155.01  30.0  3
 LRZ  Var_12    N2   C14  C15  C16  -133.57  30.0  2
 LRZ  Var_13    H8   C12  O2   C11  -179.66  30.0  3
 LRZ  Var_14    H10  C12  O2   C11   -60.98  30.0  3
 LRZ  Var_15    H9   C12  O2   C11    61.42  30.0  3
 LRZ  Var_16    H12  C14  N2   C13  -165.69  30.0  1
 LRZ  Var_17    H13  C14  N2   C13   -51.81  30.0  1
 LRZ  Var_18    H16  C16  C15  C14  -177.34  30.0  3
 LRZ  Var_19    H17  C16  C15  C14   -61.53  30.0  3
 LRZ  Var_20    H11  N2   C14  C15   -95.43  30.0  3
 LRZ  Var_21    H18  N3   C16  C15    -1.26  30.0  3
 LRZ  Var_22    H12  C14  C15  C16   106.61  30.0  2
 LRZ  Var_23    H13  C14  C15  C16   -10.31  30.0  2
 LRZ  Var_24    H21  C18  N4   C17    -6.76  30.0  3
 LRZ  Var_25    H22  C18  N4   C17   110.31  30.0  3
 LRZ  Var_26    H16  C16  N3   C17    35.67  30.0  2
 LRZ  Var_27    H17  C16  N3   C17   -82.68  30.0  2
 LRZ  Var_28    H14  C15  C14  N2    -11.49  30.0  3
 LRZ  Var_29    H15  C15  C14  N2    104.71  30.0  3
 LRZ  Var_30    H14  C15  C16  N3    -61.65  30.0  1
 LRZ  Var_31    H15  C15  C16  N3   -176.17  30.0  1

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
 LRZ  chir_01  C19  O7  C18  C20  positiv
 LRZ  chir_02  C20  O5  C19  C21  positiv
 LRZ  chir_03  C21  O6  C20  C22  positiv
 LRZ  chir_04  C22  O7  N6   C21  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
 LRZ  plan-1  C16  0.020
 LRZ  plan-1  C17  0.020
 LRZ  plan-1  C18  0.020
 LRZ  plan-1  N3   0.020
 LRZ  plan-1  N4   0.020
 LRZ  plan-1  N5   0.020
 LRZ  plan-1  H18  0.020
 LRZ  plan-1  H19  0.020
 LRZ  plan-1  H20  0.020
 LRZ  plan-2  C1   0.020
 LRZ  plan-2  O2   0.020
 LRZ  plan-2  O3   0.020
 LRZ  plan-2  C11  0.020
 LRZ  plan-3  C22  0.020
 LRZ  plan-3  C23  0.020
 LRZ  plan-3  C24  0.020
 LRZ  plan-3  C25  0.020
 LRZ  plan-3  C26  0.020
 LRZ  plan-3  C27  0.020
 LRZ  plan-3  N10  0.020
 LRZ  plan-3  N6   0.020
 LRZ  plan-3  N7   0.020
 LRZ  plan-3  N8   0.020
 LRZ  plan-3  N9   0.020
 LRZ  plan-3  H29  0.020
 LRZ  plan-3  H32  0.020
 LRZ  plan-4  C1   0.020
 LRZ  plan-4  C2   0.020
 LRZ  plan-4  C3   0.020
 LRZ  plan-4  C4   0.020
 LRZ  plan-4  C5   0.020
 LRZ  plan-4  C6   0.020
 LRZ  plan-4  O1   0.020
 LRZ  plan-4  C10  0.020
 LRZ  plan-4  C11  0.020
 LRZ  plan-4  C7   0.020
 LRZ  plan-4  C8   0.020
 LRZ  plan-4  C9   0.020
 LRZ  plan-4  N1   0.020
 LRZ  plan-4  H1   0.020
 LRZ  plan-4  H2   0.020
 LRZ  plan-4  H5   0.020
 LRZ  plan-4  H3   0.020
 LRZ  plan-4  H4   0.020
 LRZ  plan-5  C13  0.020
 LRZ  plan-5  C14  0.020
 LRZ  plan-5  C8   0.020
 LRZ  plan-5  N1   0.020
 LRZ  plan-5  N2   0.020
 LRZ  plan-5  O4   0.020
 LRZ  plan-5  H7   0.020
 LRZ  plan-5  H11  0.020
 LRZ  plan-6  C25  0.020
 LRZ  plan-6  N8   0.020
 LRZ  plan-6  H31  0.020
 LRZ  plan-6  H30  0.020

