# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Nov 19 07:03:40 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: 3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OC[C@@H]4O[C@@H]([C@H]5O[P](O)(=O)O[C@@H]45)n6cnc7c(N)ncnc67)[C@H]3O
#
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
 LQJ  LQJ  "3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine"  ligand  68  44  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LQJ
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
 LQJ  P1   P  P     0   1.477  13.1183  68.8603   -5.6300
 LQJ  P2   P  P     0   1.455  17.2382  68.0138  -10.2520
 LQJ  N9   N  N     0  -0.462  10.7530  71.8180  -12.4251
 LQJ  C8   C  CR6   0   0.458   7.0241  71.4524  -11.7661
 LQJ  N7   N  N     0  -0.440  14.0268  73.5078  -12.4262
 LQJ  C5   C  CR56  0   0.002   7.4738  70.3861  -10.9646
 LQJ  C6   C  CR56  0   0.472   8.1844  70.7269   -9.8244
 LQJ  N6   N  NR5   0  -0.573  14.4939  71.8553  -10.9989
 LQJ  N1   N  NR5   0  -0.548   8.5192  69.5307   -9.2461
 LQJ  C2   C  CH1   0   0.034   9.4752  69.9982   -5.8732
 LQJ  N3   N  N     0  -0.454   8.4791  71.9619   -9.4233
 LQJ  C4   C  CR15  0   0.111   7.9906  68.5581  -10.0536
 LQJ  N4   N  N     0  -0.469   7.3112  72.6970  -11.3719
 LQJ  C7   C  CR16  0   0.041   8.0083  72.8752  -10.2540
 LQJ  N2   N  N     0  -0.447   7.3646  69.0244  -11.0898
 LQJ  C3   C  CH1   0   0.200   9.2666  69.2931   -8.0443
 LQJ  C9   C  CH1   0  -0.005  10.6455  69.9596   -7.9976
 LQJ  O3   O  OH1   0  -0.678  11.5877  69.2303   -8.7061
 LQJ  O2   O  O2    0  -0.489   8.5672  69.8133   -6.9546
 LQJ  C1   C  CH2   0  -0.192   9.1164  71.2508   -5.1098
 LQJ  O1   O  OH1   0  -0.664   9.3228  72.3733   -5.9297
 LQJ  C10  C  CH1   0  -0.084  10.8887  70.0214   -6.4819
 LQJ  O4   O  O2    0  -0.578  11.5932  68.8506   -6.0713
 LQJ  O5   O  O     0  -0.683  13.6998  67.5071   -5.6389
 LQJ  O12  O  OH1   0  -0.740  13.1953  69.6434   -4.2363
 LQJ  O6   O  O2    0  -0.594  13.7488  69.9459   -6.6124
 LQJ  C11  C  CH2   0  -0.220  15.1504  70.1891   -6.6607
 LQJ  C12  C  CH1   0   0.004  15.6133  70.2130   -8.0927
 LQJ  O7   O  O2    0  -0.479  14.9735  71.2500   -8.8109
 LQJ  C20  C  CH1   0  -0.029  15.3064  68.9658   -8.9316
 LQJ  O9   O  O2    0  -0.580  16.3465  68.0070   -8.9098
 LQJ  O11  O  OH1   0  -0.722  18.5074  68.9123   -9.9165
 LQJ  O8   O  O2    0  -0.580  16.2970  69.0053  -11.1065
 LQJ  C19  C  CH1   0  -0.059  15.2044  69.5225  -10.3691
 LQJ  C13  C  CH1   0   0.219  15.3158  71.0453  -10.1553
 LQJ  C14  C  CR15  0   0.120  14.9364  72.9605  -11.6858
 LQJ  C15  C  CR56  0  -0.003  12.9138  72.7314  -12.2284
 LQJ  C16  C  CR56  0   0.541  13.1759  71.7048  -11.3366
 LQJ  N8   N  N     0  -0.538  12.3049  70.7735  -10.9461
 LQJ  C17  C  CR16  0   0.077  11.1336  70.8973  -11.5554
 LQJ  C18  C  CR6   0   0.473  11.6175  72.7790  -12.7778
 LQJ  N10  N  NH2   0  -0.809  11.2277  73.7199  -13.6315
 LQJ  H1   H  HCH1  0   0.258   9.4007  69.1522   -5.1795
 LQJ  H2   H  HCR5  0   0.301   8.1132  67.5118   -9.8122
 LQJ  H3   H  HNH2  0   0.403   6.0452  72.0526  -13.4463
 LQJ  H4   H  HNH2  0   0.411   6.1184  70.3419  -13.2226
 LQJ  H5   H  HCR6  0   0.250   8.2133  73.9079   -9.9919
 LQJ  H6   H  HCH1  0   0.257   9.3916  68.2035   -7.9715
 LQJ  H7   H  HCH1  0   0.261  10.5503  70.9906   -8.3546
 LQJ  H8   H  HOH1  0   0.480  11.9874  69.7857   -9.4024
 LQJ  H9   H  HCH2  0   0.221   8.0761  71.1755   -4.7673
 LQJ  H10  H  HCH2  0   0.213   9.7462  71.2705   -4.2117
 LQJ  H11  H  HOH1  0   0.460   9.2178  73.1654   -5.3955
 LQJ  H12  H  HCH1  0   0.282  11.4298  70.9234   -6.1932
 LQJ  H13  H  HOH1  0   0.496  13.0705  69.0845   -3.4569
 LQJ  H14  H  HCH2  0   0.277  15.3619  71.1471   -6.1822
 LQJ  H15  H  HCH2  0   0.258  15.7212  69.4194   -6.1348
 LQJ  H16  H  HCH1  0   0.272  16.7017  70.3773   -8.0696
 LQJ  H17  H  HCH1  0   0.307  14.3812  68.4811   -8.6225
 LQJ  H18  H  HOH1  0   0.505  19.3570  68.4639  -10.0298
 LQJ  H19  H  HCH1  0   0.317  14.2798  69.2306  -10.8652
 LQJ  H20  H  HCH1  0   0.285  16.3538  71.3509  -10.3445
 LQJ  H21  H  HCR5  0   0.307  15.9590  73.2970  -11.5902
 LQJ  H22  H  HCR6  0   0.264  10.3955  70.1416  -11.3152
 LQJ  H23  H  HNH2  0   0.408  10.2908  73.7147  -13.9979
 LQJ  H24  H  HNH2  0   0.416  11.8474  74.4596  -13.9135
 LQJ  O10  O  O     0  -0.657  17.5288  66.6973  -10.8342
 LQJ  N5   N  NH2   0  -0.816   6.3297  71.2657  -12.8886

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
 LQJ  N10  C18  single    1.329  0.020  1.329
 LQJ  N9   C18  aromatic  1.340  0.020  1.340
 LQJ  N9   C17  aromatic  1.322  0.020  1.322
 LQJ  C18  C15  aromatic  1.409  0.020  1.409
 LQJ  C17  N8   aromatic  1.326  0.020  1.326
 LQJ  C15  N7   aromatic  1.371  0.020  1.371
 LQJ  C15  C16  aromatic  1.385  0.020  1.385
 LQJ  N7   C14  aromatic  1.294  0.020  1.294
 LQJ  C16  N8   aromatic  1.334  0.020  1.334
 LQJ  C16  N6   aromatic  1.369  0.020  1.369
 LQJ  C14  N6   aromatic  1.374  0.020  1.374
 LQJ  N6   C13  single    1.429  0.020  1.429
 LQJ  C13  C19  single    1.542  0.020  1.542
 LQJ  C13  O7   single    1.402  0.020  1.402
 LQJ  O3   C9   single    1.386  0.020  1.386
 LQJ  C19  O8   single    1.416  0.020  1.416
 LQJ  C19  C20  single    1.545  0.020  1.545
 LQJ  O8   P2   single    1.612  0.020  1.612
 LQJ  O7   C12  single    1.414  0.020  1.414
 LQJ  C4   N2   aromatic  1.297  0.020  1.297
 LQJ  C4   N1   aromatic  1.370  0.020  1.370
 LQJ  C9   C3   single    1.532  0.020  1.532
 LQJ  C9   C10  single    1.536  0.020  1.536
 LQJ  N2   C5   aromatic  1.372  0.020  1.372
 LQJ  O5   P1   double    1.473  0.020  1.473
 LQJ  C20  C12  single    1.534  0.020  1.534
 LQJ  C20  O9   single    1.415  0.020  1.415
 LQJ  O6   P1   single    1.594  0.020  1.594
 LQJ  O6   C11  single    1.423  0.020  1.423
 LQJ  O4   C10  single    1.427  0.020  1.427
 LQJ  O4   P1   single    1.588  0.020  1.588
 LQJ  C12  C11  single    1.505  0.020  1.505
 LQJ  P2   O10  double    1.468  0.020  1.468
 LQJ  P2   O11  single    1.591  0.020  1.591
 LQJ  P2   O9   single    1.611  0.020  1.611
 LQJ  N1   C3   single    1.435  0.020  1.435
 LQJ  N1   C6   aromatic  1.370  0.020  1.370
 LQJ  C3   O2   single    1.395  0.020  1.395
 LQJ  C5   C6   aromatic  1.386  0.020  1.386
 LQJ  C5   C8   aromatic  1.408  0.020  1.408
 LQJ  N5   C8   single    1.333  0.020  1.333
 LQJ  C10  C2   single    1.539  0.020  1.539
 LQJ  P1   O12  single    1.601  0.020  1.601
 LQJ  C6   N3   aromatic  1.331  0.020  1.331
 LQJ  C8   N4   aromatic  1.337  0.020  1.337
 LQJ  N3   C7   aromatic  1.321  0.020  1.321
 LQJ  N4   C7   aromatic  1.330  0.020  1.330
 LQJ  O2   C2   single    1.424  0.020  1.424
 LQJ  C2   C1   single    1.510  0.020  1.510
 LQJ  O1   C1   single    1.405  0.020  1.405
 LQJ  C2   H1   single    0.970  0.020  1.090
 LQJ  C4   H2   single    0.930  0.020  1.080
 LQJ  N5   H3   single    0.860  0.020  1.020
 LQJ  N5   H4   single    0.860  0.020  1.020
 LQJ  C7   H5   single    0.930  0.020  1.080
 LQJ  C3   H6   single    0.970  0.020  1.090
 LQJ  C9   H7   single    0.970  0.020  1.090
 LQJ  O3   H8   single    0.850  0.020  0.980
 LQJ  C1   H9   single    0.970  0.020  1.090
 LQJ  C1   H10  single    0.970  0.020  1.090
 LQJ  O1   H11  single    0.850  0.020  0.980
 LQJ  C10  H12  single    0.970  0.020  1.090
 LQJ  O12  H13  single    0.850  0.020  0.980
 LQJ  C11  H14  single    0.970  0.020  1.090
 LQJ  C11  H15  single    0.970  0.020  1.090
 LQJ  C12  H16  single    0.970  0.020  1.090
 LQJ  C20  H17  single    0.970  0.020  1.090
 LQJ  O11  H18  single    0.850  0.020  0.980
 LQJ  C19  H19  single    0.970  0.020  1.090
 LQJ  C13  H20  single    0.970  0.020  1.090
 LQJ  C14  H21  single    0.930  0.020  1.080
 LQJ  C17  H22  single    0.930  0.020  1.080
 LQJ  N10  H23  single    0.860  0.020  1.020
 LQJ  N10  H24  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
 LQJ  O6   P1   O12  100.62  3.000
 LQJ  O12  P1   O5   115.84  3.000
 LQJ  O6   P1   O5   117.76  3.000
 LQJ  O12  P1   O4   106.93  3.000
 LQJ  O6   P1   O4   102.28  3.000
 LQJ  O5   P1   O4   111.84  3.000
 LQJ  O8   P2   O11  103.31  3.000
 LQJ  O11  P2   O10  115.60  3.000
 LQJ  O8   P2   O10  117.18  3.000
 LQJ  O11  P2   O9   105.55  3.000
 LQJ  O10  P2   O9   115.85  3.000
 LQJ  O8   P2   O9    96.95  3.000
 LQJ  C18  N9   C17  119.13  3.000
 LQJ  N4   C8   N5   119.38  3.000
 LQJ  N4   C8   C5   117.95  3.000
 LQJ  N5   C8   C5   122.67  3.000
 LQJ  C15  N7   C14  104.38  3.000
 LQJ  N2   C5   C6   111.10  3.000
 LQJ  C6   C5   C8   116.48  3.000
 LQJ  N2   C5   C8   132.42  3.000
 LQJ  N3   C6   N1   128.94  3.000
 LQJ  N3   C6   C5   126.11  3.000
 LQJ  N1   C6   C5   104.94  3.000
 LQJ  C16  N6   C14  105.97  3.000
 LQJ  C14  N6   C13  124.44  3.000
 LQJ  C16  N6   C13  129.56  3.000
 LQJ  C3   N1   C4   125.23  3.000
 LQJ  C3   N1   C6   128.70  3.000
 LQJ  C4   N1   C6   106.07  3.000
 LQJ  H1   C2   C10  108.92  3.000
 LQJ  H1   C2   C1   107.70  3.000
 LQJ  C10  C2   C1   113.93  3.000
 LQJ  H1   C2   O2   109.68  3.000
 LQJ  C1   C2   O2   109.88  3.000
 LQJ  C10  C2   O2   106.69  3.000
 LQJ  C7   N3   C6   111.90  3.000
 LQJ  H2   C4   N2   125.53  3.000
 LQJ  H2   C4   N1   120.79  3.000
 LQJ  N2   C4   N1   113.68  3.000
 LQJ  C7   N4   C8   119.04  3.000
 LQJ  H5   C7   N4   115.45  3.000
 LQJ  H5   C7   N3   116.03  3.000
 LQJ  N4   C7   N3   128.52  3.000
 LQJ  C4   N2   C5   104.21  3.000
 LQJ  H6   C3   O2   112.01  3.000
 LQJ  H6   C3   C9   109.08  3.000
 LQJ  O2   C3   C9   105.37  3.000
 LQJ  H6   C3   N1   106.19  3.000
 LQJ  O2   C3   N1   109.34  3.000
 LQJ  C9   C3   N1   114.98  3.000
 LQJ  H7   C9   C10  107.31  3.000
 LQJ  H7   C9   O3   112.81  3.000
 LQJ  C10  C9   O3   114.70  3.000
 LQJ  H7   C9   C3   108.74  3.000
 LQJ  C10  C9   C3   100.96  3.000
 LQJ  O3   C9   C3   111.54  3.000
 LQJ  H8   O3   C9   110.09  3.000
 LQJ  C3   O2   C2   108.77  3.000
 LQJ  H10  C1   H9   106.84  3.000
 LQJ  H10  C1   O1   112.27  3.000
 LQJ  H9   C1   O1   112.09  3.000
 LQJ  H10  C1   C2   106.99  3.000
 LQJ  H9   C1   C2   109.03  3.000
 LQJ  O1   C1   C2   109.43  3.000
 LQJ  H11  O1   C1   108.54  3.000
 LQJ  H12  C10  O4   110.95  3.000
 LQJ  H12  C10  C9   111.90  3.000
 LQJ  O4   C10  C9   109.21  3.000
 LQJ  H12  C10  C2   111.31  3.000
 LQJ  O4   C10  C2   109.10  3.000
 LQJ  C9   C10  C2   104.13  3.000
 LQJ  C10  O4   P1   123.32  3.000
 LQJ  H13  O12  P1   114.38  3.000
 LQJ  C11  O6   P1   121.79  3.000
 LQJ  H15  C11  H14  107.81  3.000
 LQJ  H15  C11  C12  107.96  3.000
 LQJ  H14  C11  C12  110.09  3.000
 LQJ  H15  C11  O6   112.18  3.000
 LQJ  H14  C11  O6   109.02  3.000
 LQJ  C12  C11  O6   109.75  3.000
 LQJ  H16  C12  C20  109.30  3.000
 LQJ  H16  C12  O7   110.39  3.000
 LQJ  C20  C12  O7   103.17  3.000
 LQJ  H16  C12  C11  106.65  3.000
 LQJ  C20  C12  C11  116.48  3.000
 LQJ  O7   C12  C11  110.83  3.000
 LQJ  C13  O7   C12  105.63  3.000
 LQJ  H17  C20  C19  111.61  3.000
 LQJ  H17  C20  O9   108.57  3.000
 LQJ  C19  C20  O9   107.88  3.000
 LQJ  H17  C20  C12  112.12  3.000
 LQJ  O9   C20  C12  113.29  3.000
 LQJ  C19  C20  C12  103.24  3.000
 LQJ  C20  O9   P2   113.02  3.000
 LQJ  H18  O11  P2   114.47  3.000
 LQJ  C19  O8   P2   113.52  3.000
 LQJ  H19  C19  C13  112.91  3.000
 LQJ  H19  C19  O8   108.66  3.000
 LQJ  C13  C19  O8   112.16  3.000
 LQJ  H19  C19  C20  112.54  3.000
 LQJ  O8   C19  C20  107.58  3.000
 LQJ  C13  C19  C20  102.83  3.000
 LQJ  H20  C13  C19  108.61  3.000
 LQJ  H20  C13  O7   110.81  3.000
 LQJ  C19  C13  O7   105.04  3.000
 LQJ  H20  C13  N6   106.50  3.000
 LQJ  O7   C13  N6   110.04  3.000
 LQJ  C19  C13  N6   115.87  3.000
 LQJ  H21  C14  N6   120.71  3.000
 LQJ  H21  C14  N7   125.72  3.000
 LQJ  N6   C14  N7   113.56  3.000
 LQJ  C18  C15  C16  116.77  3.000
 LQJ  C16  C15  N7   111.04  3.000
 LQJ  C18  C15  N7   132.17  3.000
 LQJ  N8   C16  C15  125.64  3.000
 LQJ  N8   C16  N6   129.30  3.000
 LQJ  C15  C16  N6   105.04  3.000
 LQJ  C17  N8   C16  112.16  3.000
 LQJ  H22  C17  N8   115.77  3.000
 LQJ  H22  C17  N9   115.81  3.000
 LQJ  N8   C17  N9   128.41  3.000
 LQJ  N10  C18  C15  122.98  3.000
 LQJ  C15  C18  N9   117.82  3.000
 LQJ  N10  C18  N9   119.19  3.000
 LQJ  H24  N10  H23  118.41  3.000
 LQJ  H24  N10  C18  121.35  3.000
 LQJ  H23  N10  C18  120.23  3.000
 LQJ  H4   N5   H3   118.39  3.000
 LQJ  H4   N5   C8   121.21  3.000
 LQJ  H3   N5   C8   120.32  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
 LQJ  CONST_01  N7   C15  C18  N9    180.00   0.0  0
 LQJ  CONST_02  C16  C15  C18  N9      0.00   0.0  0
 LQJ  CONST_03  C16  N8   C17  N9      0.00   0.0  0
 LQJ  CONST_04  C4   N2   C5   C8    180.00   0.0  0
 LQJ  CONST_05  N1   C6   C5   C8    180.00   0.0  0
 LQJ  CONST_06  N3   C6   C5   C8      0.00   0.0  0
 LQJ  CONST_07  N3   C7   N4   C8      0.00   0.0  0
 LQJ  CONST_08  N8   C16  C15  N7    180.00   0.0  0
 LQJ  CONST_09  N6   C16  C15  N7      0.00   0.0  0
 LQJ  CONST_10  C16  N6   C14  N7      0.00   0.0  0
 LQJ  CONST_11  N1   C4   N2   C5      0.00   0.0  0
 LQJ  CONST_12  C4   N1   C6   C5      0.00   0.0  0
 LQJ  CONST_13  C7   N3   C6   C5      0.00   0.0  0
 LQJ  CONST_14  C7   N4   C8   C5      0.00   0.0  0
 LQJ  CONST_15  N2   C4   N1   C6      0.00   0.0  0
 LQJ  CONST_16  C4   N2   C5   C6      0.00   0.0  0
 LQJ  CONST_17  N4   C8   C5   C6      0.00   0.0  0
 LQJ  CONST_18  N4   C7   N3   C6      0.00   0.0  0
 LQJ  CONST_19  C18  C15  C16  N6    180.00   0.0  0
 LQJ  CONST_20  C17  N8   C16  N6    180.00   0.0  0
 LQJ  CONST_21  C15  N7   C14  N6      0.00   0.0  0
 LQJ  CONST_22  N2   C5   C6   N1      0.00   0.0  0
 LQJ  CONST_23  C7   N3   C6   N1    180.00   0.0  0
 LQJ  CONST_24  C4   N1   C6   N3    180.00   0.0  0
 LQJ  CONST_25  N2   C5   C6   N3    180.00   0.0  0
 LQJ  CONST_26  N2   C5   C8   N4    180.00   0.0  0
 LQJ  CONST_27  C18  C15  N7   C14   180.00   0.0  0
 LQJ  CONST_28  C16  C15  N7   C14     0.00   0.0  0
 LQJ  CONST_29  C15  C16  N6   C14     0.00   0.0  0
 LQJ  CONST_30  N8   C16  N6   C14   180.00   0.0  0
 LQJ  CONST_31  C17  N9   C18  C15     0.00   0.0  0
 LQJ  CONST_32  C17  N8   C16  C15     0.00   0.0  0
 LQJ  CONST_33  C18  N9   C17  N8      0.00   0.0  0
 LQJ  CONST_34  C18  C15  C16  N8      0.00   0.0  0
 LQJ  CONST_35  C13  N6   C14  N7    180.00   0.0  0
 LQJ  CONST_36  C3   N1   C6   C5    180.00   0.0  0
 LQJ  CONST_37  C3   N1   C6   N3      0.00   0.0  0
 LQJ  CONST_38  C3   N1   C4   N2    180.00   0.0  0
 LQJ  CONST_39  C15  C16  N6   C13   180.00   0.0  0
 LQJ  CONST_40  N8   C16  N6   C13     0.00   0.0  0
 LQJ  CONST_41  N10  C18  C15  N7      0.00   0.0  0
 LQJ  CONST_42  N5   C8   C5   C6    180.00   0.0  0
 LQJ  CONST_43  N2   C5   C8   N5      0.00   0.0  0
 LQJ  CONST_44  C7   N4   C8   N5    180.00   0.0  0
 LQJ  CONST_45  N10  C18  C15  C16   180.00   0.0  0
 LQJ  CONST_46  N10  C18  N9   C17   180.00   0.0  0
 LQJ  CONST_47  H5   C7   N4   C8    180.00   0.0  0
 LQJ  CONST_48  H2   C4   N2   C5    180.00   0.0  0
 LQJ  CONST_49  H2   C4   N1   C6    180.00   0.0  0
 LQJ  CONST_50  H5   C7   N3   C6    180.00   0.0  0
 LQJ  CONST_51  H2   C4   N1   C3      0.00   0.0  0
 LQJ  CONST_52  H21  C14  N6   C13     0.00   0.0  0
 LQJ  CONST_53  H21  C14  N7   C15   180.00   0.0  0
 LQJ  CONST_54  H22  C17  N8   C16   180.00   0.0  0
 LQJ  CONST_55  H21  C14  N6   C16   180.00   0.0  0
 LQJ  CONST_56  H22  C17  N9   C18   180.00   0.0  0
 LQJ  CONST_57  H23  N10  C18  N9      0.00   0.0  0
 LQJ  CONST_58  H24  N10  C18  N9    180.00   0.0  0
 LQJ  CONST_59  H3   N5   C8   C5    180.00   0.0  0
 LQJ  CONST_60  H4   N5   C8   C5      0.00   0.0  0
 LQJ  CONST_61  H3   N5   C8   N4      0.00   0.0  0
 LQJ  CONST_62  H4   N5   C8   N4    180.00   0.0  0
 LQJ  CONST_63  H23  N10  C18  C15   180.00   0.0  0
 LQJ  CONST_64  H24  N10  C18  C15     0.00   0.0  0
 LQJ  Var_01    O8   P2   O9   C20    -9.33  30.0  1
 LQJ  Var_02    C19  O8   P2   O9      4.39  30.0  1
 LQJ  Var_03    O10  P2   O9   C20  -134.10  30.0  1
 LQJ  Var_04    O11  P2   O9   C20    96.62  30.0  1
 LQJ  Var_05    C19  O8   P2   O10   128.19  30.0  1
 LQJ  Var_06    C19  O8   P2   O11  -103.45  30.0  1
 LQJ  Var_07    C12  C11  O6   P1    132.53  30.0  3
 LQJ  Var_08    O5   P1   O4   C10  -163.26  30.0  3
 LQJ  Var_09    O6   P1   O4   C10   -36.34  30.0  3
 LQJ  Var_10    O12  P1   O4   C10    68.94  30.0  3
 LQJ  Var_11    C11  O6   P1   O4   -173.62  30.0  1
 LQJ  Var_12    C11  O6   P1   O5    -50.61  30.0  1
 LQJ  Var_13    C11  O6   P1   O12    76.25  30.0  1
 LQJ  Var_14    H14  C11  O6   P1   -106.82  30.0  3
 LQJ  Var_15    H15  C11  O6   P1     12.52  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
 LQJ  chir_03  C2   C10  O2   C1   positiv
 LQJ  chir_04  C3   O2   N1   C9   negativ
 LQJ  chir_05  C9   O3   C3   C10  negativ
 LQJ  chir_06  C10  O4   C2   C9   positiv
 LQJ  chir_07  C12  O7   C20  C11  positiv
 LQJ  chir_08  C20  O9   C19  C12  positiv
 LQJ  chir_09  C19  O8   C13  C20  positiv
 LQJ  chir_10  C13  O7   N6   C19  positiv
 LQJ  chir_11  P1   O6   O4   O12  both
 LQJ  chir_12  P2   O11  O10  O8   both

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
 LQJ  plan-1  C8   0.020
 LQJ  plan-1  C5   0.020
 LQJ  plan-1  C6   0.020
 LQJ  plan-1  N1   0.020
 LQJ  plan-1  N3   0.020
 LQJ  plan-1  C4   0.020
 LQJ  plan-1  N4   0.020
 LQJ  plan-1  C7   0.020
 LQJ  plan-1  N2   0.020
 LQJ  plan-1  C3   0.020
 LQJ  plan-1  H2   0.020
 LQJ  plan-1  H5   0.020
 LQJ  plan-1  N5   0.020
 LQJ  plan-2  C18  0.020
 LQJ  plan-2  N10  0.020
 LQJ  plan-2  H23  0.020
 LQJ  plan-2  H24  0.020
 LQJ  plan-3  N9   0.020
 LQJ  plan-3  N7   0.020
 LQJ  plan-3  N6   0.020
 LQJ  plan-3  C13  0.020
 LQJ  plan-3  C14  0.020
 LQJ  plan-3  C15  0.020
 LQJ  plan-3  C16  0.020
 LQJ  plan-3  N8   0.020
 LQJ  plan-3  C17  0.020
 LQJ  plan-3  C18  0.020
 LQJ  plan-3  N10  0.020
 LQJ  plan-3  H21  0.020
 LQJ  plan-3  H22  0.020
 LQJ  plan-4  C8   0.020
 LQJ  plan-4  H3   0.020
 LQJ  plan-4  H4   0.020
 LQJ  plan-4  N5   0.020

