# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:12:01 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2
#
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
 LLJ  LLJ  '6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene (non-preferred name)'  ligand  82  38  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LLJ
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
 LLJ  C1    C  CR16  0  -0.280   5.9831  -2.4815  -1.2584
 LLJ  N1    N  NT2   1  -0.665  -1.8409  -3.2851  -0.0191
 LLJ  O1    O  O2    0  -0.478   1.0157  -5.4492   0.7146
 LLJ  C2    C  CR6   0   0.088   5.4984  -2.6270   0.0625
 LLJ  N2    N  NT2   1  -0.657   4.6692  -4.9476   0.3462
 LLJ  O2    O  O2    0  -0.478  -1.0055   5.4427   0.7423
 LLJ  C3    C  CR16  0  -0.293   5.8385  -1.2994  -1.9276
 LLJ  N3    N  NT2   1  -0.657  -4.6577   4.9440   0.3441
 LLJ  C4    C  CR66  0   0.107   5.1999  -0.1980  -1.3125
 LLJ  N4    N  NT2   1  -0.665   1.8432   3.2575   0.0453
 LLJ  C5    C  CR66  0   0.157   4.7079  -0.3400   0.0084
 LLJ  C6    C  CR16  0  -0.345   4.8765  -1.5726   0.6777
 LLJ  C7    C  CR16  0  -0.291   5.0475   1.0457  -1.9683
 LLJ  C8    C  CR16  0  -0.285   4.4306   2.0912  -1.3424
 LLJ  C9    C  CR6   0   0.082   3.9201   1.9473  -0.0304
 LLJ  C10   C  CR16  0  -0.352   4.0601   0.7536   0.6257
 LLJ  C11   C  CH2   0  -0.379  -3.1903  -3.0827   0.5953
 LLJ  C12   C  CR16  0  -0.347  -4.8648   1.5762   0.6625
 LLJ  C13   C  CR6   0   0.090  -5.4967   2.6292   0.0549
 LLJ  C14   C  CR16  0  -0.280  -5.9917   2.4838  -1.2624
 LLJ  C15   C  CR16  0  -0.293  -5.8484   1.3032  -1.9348
 LLJ  C16   C  CR66  0   0.107  -5.1998   0.2034  -1.3272
 LLJ  C17   C  CR66  0   0.158  -4.6961   0.3458  -0.0109
 LLJ  C18   C  CR16  0  -0.290  -5.0496  -1.0394  -1.9854
 LLJ  C19   C  CR16  0  -0.285  -4.4245  -2.0841  -1.3661
 LLJ  C20   C  CR6   0   0.084  -3.9004  -1.9390  -0.0596
 LLJ  C21   C  CR16  0  -0.354  -4.0374  -0.7457   0.5982
 LLJ  C22   C  CH2   0  -0.332  -1.0285  -4.3216   0.6666
 LLJ  C23   C  CH2   0  -0.163   0.3009  -4.5046  -0.0416
 LLJ  C24   C  CH2   0  -0.183   2.3157  -5.7084   0.2548
 LLJ  C25   C  CH2   0  -0.334   3.2754  -4.6267   0.7399
 LLJ  C26   C  CH2   0  -0.411   5.6842  -3.9302   0.7749
 LLJ  C27   C  CH2   0  -0.411  -5.6799   3.9318   0.7696
 LLJ  C28   C  CH2   0  -0.335  -3.2701   4.6264   0.7623
 LLJ  C29   C  CH2   0  -0.184  -2.3026   5.6999   0.2740
 LLJ  C30   C  CH2   0  -0.163  -0.2998   4.4704   0.0133
 LLJ  C31   C  CH2   0  -0.330   1.0486   4.3300   0.6948
 LLJ  C32   C  CH2   0  -0.380   3.2137   3.0932   0.6245
 LLJ  H1    H  HCR6  0   0.272   6.4867  -3.3123  -1.7381
 LLJ  H3N2  H  HNT2  0   0.480   4.9408  -5.8462   0.7499
 LLJ  H4N2  H  HNT2  0   0.470   4.7292  -5.0786  -0.6661
 LLJ  H3    H  HCR6  0   0.268   6.2215  -1.1919  -2.9348
 LLJ  H6    H  HCR6  0   0.273   4.5094  -1.6720   1.6931
 LLJ  H17   H  HCR6  0   0.268   5.4337   1.1657  -2.9726
 LLJ  HN1A  H  HNT2  0   0.473  -1.3367  -2.3961  -0.0152
 LLJ  H18   H  HCR6  0   0.271   4.3386   3.0425  -1.8535
 LLJ  H10   H  HCR6  0   0.268   3.6779   0.6339   1.6332
 LLJ  H111  H  HCH2  0   0.324  -3.7279  -4.0227   0.4802
 LLJ  H211  H  HCH2  0   0.320  -3.0279  -2.8987   1.6550
 LLJ  H12   H  HCR6  0   0.274  -4.4908   1.6748   1.6755
 LLJ  H14   H  HCR6  0   0.272  -6.5025   3.3134  -1.7365
 LLJ  H15   H  HCR6  0   0.268  -6.2398   1.1960  -2.9387
 LLJ  H18A  H  HCR6  0   0.268  -5.4452  -1.1597  -2.9861
 LLJ  H19   H  HCR6  0   0.270  -4.3382  -3.0351  -1.8791
 LLJ  H21   H  HCR6  0   0.269  -3.6453  -0.6256   1.6016
 LLJ  H122  H  HCH2  0   0.307  -0.8810  -3.9868   1.6918
 LLJ  H222  H  HCH2  0   0.308  -1.6092  -5.2420   0.6692
 LLJ  H123  H  HCH2  0   0.233   0.8226  -3.5415  -0.1013
 LLJ  H223  H  HCH2  0   0.243   0.1454  -4.8580  -1.0685
 LLJ  H124  H  HCH2  0   0.270   2.6111  -6.6755   0.6657
 LLJ  H224  H  HCH2  0   0.240   2.3503  -5.7877  -0.8388
 LLJ  H125  H  HCH2  0   0.307   3.2563  -4.5547   1.8260
 LLJ  H225  H  HCH2  0   0.296   3.0359  -3.6535   0.3163
 LLJ  H126  H  HCH2  0   0.328   6.6569  -4.3679   0.5579
 LLJ  H226  H  HCH2  0   0.322   5.5856  -3.8276   1.8536
 LLJ  H127  H  HCH2  0   0.322  -5.5847   3.8277   1.8482
 LLJ  H227  H  HCH2  0   0.328  -6.6496   4.3745   0.5495
 LLJ  H128  H  HCH2  0   0.307  -3.2662   4.5686   1.8496
 LLJ  H228  H  HCH2  0   0.295  -3.0281   3.6474   0.3539
 LLJ  HN3   H  HNT2  0   0.470  -4.7019   5.0616  -0.6705
 LLJ  H129  H  HCH2  0   0.271  -2.5971   6.6720   0.6738
 LLJ  H229  H  HCH2  0   0.240  -2.3306   5.7685  -0.8206
 LLJ  HN3A  H  HNT2  0   0.480  -4.9335   5.8490   0.7300
 LLJ  H130  H  HCH2  0   0.232  -0.8142   3.5017   0.0106
 LLJ  H230  H  HCH2  0   0.242  -0.1713   4.7776  -1.0321
 LLJ  H131  H  HCH2  0   0.307   0.9302   4.0534   1.7406
 LLJ  H231  H  HCH2  0   0.308   1.6266   5.2498   0.6283
 LLJ  H132  H  HCH2  0   0.323   3.7314   4.0383   0.4695
 LLJ  H232  H  HCH2  0   0.320   3.0859   2.9319   1.6927
 LLJ  HN4   H  HNT2  0   0.473   1.3438   2.3688   0.1198
 LLJ  HN4A  H  HNT2  0   0.472   1.9233   3.4458  -0.9561
 LLJ  HN1   H  HNT2  0   0.472  -1.9544  -3.5320  -1.0044

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
 LLJ  C1   C2    aromatic  1.415  0.020  1.415
 LLJ  C1   C3    aromatic  1.366  0.020  1.366
 LLJ  C1   H1    single    0.930  0.020  1.080
 LLJ  N1   C11   single    1.497  0.020  1.497
 LLJ  N1   C22   single    1.485  0.020  1.485
 LLJ  N1   HN1   single    0.890  0.020  1.040
 LLJ  N1   HN1A  single    0.890  0.020  1.040
 LLJ  O1   C23   single    1.405  0.020  1.405
 LLJ  O1   C24   single    1.403  0.020  1.403
 LLJ  C2   C6    aromatic  1.370  0.020  1.370
 LLJ  C2   C26   single    1.497  0.020  1.497
 LLJ  N2   C25   single    1.483  0.020  1.483
 LLJ  N2   C26   single    1.500  0.020  1.500
 LLJ  N2   H3N2  single    0.890  0.020  1.040
 LLJ  N2   H4N2  single    0.890  0.020  1.040
 LLJ  O2   C29   single    1.403  0.020  1.403
 LLJ  O2   C30   single    1.405  0.020  1.405
 LLJ  C3   C4    aromatic  1.414  0.020  1.414
 LLJ  C3   H3    single    0.930  0.020  1.080
 LLJ  N3   C27   single    1.500  0.020  1.500
 LLJ  N3   C28   single    1.484  0.020  1.484
 LLJ  N3   HN3   single    0.890  0.020  1.040
 LLJ  N3   HN3A  single    0.890  0.020  1.040
 LLJ  C4   C5    aromatic  1.417  0.020  1.417
 LLJ  C4   C7    aromatic  1.414  0.020  1.414
 LLJ  N4   C31   single    1.484  0.020  1.484
 LLJ  N4   C32   single    1.497  0.020  1.497
 LLJ  N4   HN4   single    0.890  0.020  1.040
 LLJ  N4   HN4A  single    0.890  0.020  1.040
 LLJ  C5   C6    aromatic  1.413  0.020  1.413
 LLJ  C5   C10   aromatic  1.413  0.020  1.413
 LLJ  C6   H6    single    0.930  0.020  1.080
 LLJ  C7   C8    aromatic  1.366  0.020  1.366
 LLJ  C7   H17   single    0.930  0.020  1.080
 LLJ  C8   C9    aromatic  1.415  0.020  1.415
 LLJ  C8   H18   single    0.930  0.020  1.080
 LLJ  C9   C10   aromatic  1.369  0.020  1.369
 LLJ  C9   C32   single    1.497  0.020  1.497
 LLJ  C10  H10   single    0.930  0.020  1.080
 LLJ  C11  C20   single    1.497  0.020  1.497
 LLJ  C11  H111  single    0.970  0.020  1.090
 LLJ  C11  H211  single    0.970  0.020  1.090
 LLJ  C12  C13   aromatic  1.370  0.020  1.370
 LLJ  C12  C17   aromatic  1.413  0.020  1.413
 LLJ  C12  H12   single    0.930  0.020  1.080
 LLJ  C13  C14   aromatic  1.415  0.020  1.415
 LLJ  C13  C27   single    1.497  0.020  1.497
 LLJ  C14  C15   aromatic  1.366  0.020  1.366
 LLJ  C14  H14   single    0.930  0.020  1.080
 LLJ  C15  C16   aromatic  1.414  0.020  1.414
 LLJ  C15  H15   single    0.930  0.020  1.080
 LLJ  C16  C17   aromatic  1.417  0.020  1.417
 LLJ  C16  C18   aromatic  1.414  0.020  1.414
 LLJ  C17  C21   aromatic  1.413  0.020  1.413
 LLJ  C18  C19   aromatic  1.366  0.020  1.366
 LLJ  C18  H18A  single    0.930  0.020  1.080
 LLJ  C19  C20   aromatic  1.415  0.020  1.415
 LLJ  C19  H19   single    0.930  0.020  1.080
 LLJ  C20  C21   aromatic  1.369  0.020  1.369
 LLJ  C21  H21   single    0.930  0.020  1.080
 LLJ  C22  C23   single    1.517  0.020  1.517
 LLJ  C22  H122  single    0.970  0.020  1.090
 LLJ  C22  H222  single    0.970  0.020  1.090
 LLJ  C23  H123  single    0.970  0.020  1.090
 LLJ  C23  H223  single    0.970  0.020  1.090
 LLJ  C24  C25   single    1.525  0.020  1.525
 LLJ  C24  H124  single    0.970  0.020  1.090
 LLJ  C24  H224  single    0.970  0.020  1.090
 LLJ  C25  H125  single    0.970  0.020  1.090
 LLJ  C25  H225  single    0.970  0.020  1.090
 LLJ  C26  H126  single    0.970  0.020  1.090
 LLJ  C26  H226  single    0.970  0.020  1.090
 LLJ  C27  H127  single    0.970  0.020  1.090
 LLJ  C27  H227  single    0.970  0.020  1.090
 LLJ  C28  C29   single    1.525  0.020  1.525
 LLJ  C28  H128  single    0.970  0.020  1.090
 LLJ  C28  H228  single    0.970  0.020  1.090
 LLJ  C29  H129  single    0.970  0.020  1.090
 LLJ  C29  H229  single    0.970  0.020  1.090
 LLJ  C30  C31   single    1.517  0.020  1.517
 LLJ  C30  H130  single    0.970  0.020  1.090
 LLJ  C30  H230  single    0.970  0.020  1.090
 LLJ  C31  H131  single    0.970  0.020  1.090
 LLJ  C31  H231  single    0.970  0.020  1.090
 LLJ  C32  H132  single    0.970  0.020  1.090
 LLJ  C32  H232  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
 LLJ  H1    C1   C3    119.72  3.000
 LLJ  H1    C1   C2    119.60  3.000
 LLJ  C3    C1   C2    120.68  3.000
 LLJ  HN1A  N1   HN1   105.58  3.000
 LLJ  HN1A  N1   C22   109.60  3.000
 LLJ  HN1   N1   C22   109.72  3.000
 LLJ  HN1A  N1   C11   109.00  3.000
 LLJ  HN1   N1   C11   109.17  3.000
 LLJ  C22   N1   C11   113.46  3.000
 LLJ  C24   O1   C23   114.78  3.000
 LLJ  C26   C2   C6    120.85  3.000
 LLJ  C26   C2   C1    119.44  3.000
 LLJ  C6    C2   C1    119.72  3.000
 LLJ  H4N2  N2   H3N2  105.24  3.000
 LLJ  H4N2  N2   C26   109.28  3.000
 LLJ  H3N2  N2   C26   107.68  3.000
 LLJ  H4N2  N2   C25   110.22  3.000
 LLJ  H3N2  N2   C25   109.58  3.000
 LLJ  C26   N2   C25   114.41  3.000
 LLJ  C30   O2   C29   114.71  3.000
 LLJ  H3    C3   C4    119.15  3.000
 LLJ  H3    C3   C1    120.27  3.000
 LLJ  C4    C3   C1    120.58  3.000
 LLJ  HN3A  N3   HN3   105.14  3.000
 LLJ  HN3A  N3   C28   109.61  3.000
 LLJ  HN3   N3   C28   110.17  3.000
 LLJ  HN3A  N3   C27   107.85  3.000
 LLJ  HN3   N3   C27   109.25  3.000
 LLJ  C28   N3   C27   114.39  3.000
 LLJ  C7    C4   C5    118.89  3.000
 LLJ  C7    C4   C3    122.13  3.000
 LLJ  C5    C4   C3    118.98  3.000
 LLJ  HN4A  N4   HN4   105.66  3.000
 LLJ  HN4A  N4   C32   109.12  3.000
 LLJ  HN4   N4   C32   108.89  3.000
 LLJ  HN4A  N4   C31   109.72  3.000
 LLJ  HN4   N4   C31   109.56  3.000
 LLJ  C32   N4   C31   113.58  3.000
 LLJ  C10   C5   C6    121.53  3.000
 LLJ  C10   C5   C4    119.28  3.000
 LLJ  C6    C5   C4    119.19  3.000
 LLJ  H6    C6   C5    118.90  3.000
 LLJ  H6    C6   C2    120.24  3.000
 LLJ  C5    C6   C2    120.86  3.000
 LLJ  H17   C7   C8    120.09  3.000
 LLJ  H17   C7   C4    119.29  3.000
 LLJ  C8    C7   C4    120.62  3.000
 LLJ  H18   C8   C9    119.73  3.000
 LLJ  H18   C8   C7    119.60  3.000
 LLJ  C9    C8   C7    120.66  3.000
 LLJ  C32   C9   C10   120.39  3.000
 LLJ  C32   C9   C8    119.87  3.000
 LLJ  C10   C9   C8    119.74  3.000
 LLJ  H10   C10  C9    120.36  3.000
 LLJ  H10   C10  C5    118.83  3.000
 LLJ  C9    C10  C5    120.81  3.000
 LLJ  H211  C11  H111  108.83  3.000
 LLJ  H211  C11  C20   111.58  3.000
 LLJ  H111  C11  C20   112.27  3.000
 LLJ  H211  C11  N1    106.75  3.000
 LLJ  H111  C11  N1    106.56  3.000
 LLJ  C20   C11  N1    110.57  3.000
 LLJ  H12   C12  C17   118.90  3.000
 LLJ  H12   C12  C13   120.23  3.000
 LLJ  C17   C12  C13   120.86  3.000
 LLJ  C27   C13  C14   119.42  3.000
 LLJ  C27   C13  C12   120.89  3.000
 LLJ  C14   C13  C12   119.69  3.000
 LLJ  H14   C14  C15   119.72  3.000
 LLJ  H14   C14  C13   119.58  3.000
 LLJ  C15   C14  C13   120.69  3.000
 LLJ  H15   C15  C16   119.16  3.000
 LLJ  H15   C15  C14   120.26  3.000
 LLJ  C16   C15  C14   120.58  3.000
 LLJ  C18   C16  C17   118.88  3.000
 LLJ  C18   C16  C15   122.15  3.000
 LLJ  C17   C16  C15   118.96  3.000
 LLJ  C21   C17  C16   119.25  3.000
 LLJ  C21   C17  C12   121.54  3.000
 LLJ  C16   C17  C12   119.21  3.000
 LLJ  H18A  C18  C19   120.08  3.000
 LLJ  H18A  C18  C16   119.27  3.000
 LLJ  C19   C18  C16   120.64  3.000
 LLJ  H19   C19  C20   119.83  3.000
 LLJ  H19   C19  C18   119.53  3.000
 LLJ  C20   C19  C18   120.64  3.000
 LLJ  C21   C20  C19   119.72  3.000
 LLJ  C21   C20  C11   120.20  3.000
 LLJ  C19   C20  C11   120.08  3.000
 LLJ  H21   C21  C20   120.33  3.000
 LLJ  H21   C21  C17   118.82  3.000
 LLJ  C20   C21  C17   120.85  3.000
 LLJ  H222  C22  H122  109.28  3.000
 LLJ  H222  C22  C23   111.51  3.000
 LLJ  H122  C22  C23   110.97  3.000
 LLJ  H222  C22  N1    107.43  3.000
 LLJ  H122  C22  N1    107.12  3.000
 LLJ  C23   C22  N1    110.37  3.000
 LLJ  H223  C23  H123  107.41  3.000
 LLJ  H223  C23  C22   110.58  3.000
 LLJ  H123  C23  C22   109.65  3.000
 LLJ  H223  C23  O1    111.05  3.000
 LLJ  H123  C23  O1    112.18  3.000
 LLJ  C22   C23  O1    106.00  3.000
 LLJ  H224  C24  H124  107.62  3.000
 LLJ  H224  C24  C25   110.39  3.000
 LLJ  H124  C24  C25   109.77  3.000
 LLJ  H224  C24  O1    111.68  3.000
 LLJ  H124  C24  O1    106.92  3.000
 LLJ  C25   C24  O1    110.35  3.000
 LLJ  H225  C25  H125  108.99  3.000
 LLJ  H225  C25  C24   111.84  3.000
 LLJ  H125  C25  C24   110.69  3.000
 LLJ  H225  C25  N2    107.27  3.000
 LLJ  H125  C25  N2    107.19  3.000
 LLJ  C24   C25  N2    110.69  3.000
 LLJ  H226  C26  H126  108.46  3.000
 LLJ  H226  C26  N2    106.62  3.000
 LLJ  H126  C26  N2    105.96  3.000
 LLJ  H226  C26  C2    112.24  3.000
 LLJ  H126  C26  C2    111.48  3.000
 LLJ  N2    C26  C2    111.75  3.000
 LLJ  H227  C27  H127  108.51  3.000
 LLJ  H227  C27  C13   111.49  3.000
 LLJ  H127  C27  C13   112.30  3.000
 LLJ  H227  C27  N3    105.98  3.000
 LLJ  H127  C27  N3    106.63  3.000
 LLJ  C13   C27  N3    111.61  3.000
 LLJ  H228  C28  H128  109.04  3.000
 LLJ  H228  C28  C29   111.83  3.000
 LLJ  H128  C28  C29   110.78  3.000
 LLJ  H228  C28  N3    107.15  3.000
 LLJ  H128  C28  N3    107.23  3.000
 LLJ  C29   C28  N3    110.63  3.000
 LLJ  H229  C29  H129  107.63  3.000
 LLJ  H229  C29  C28   110.32  3.000
 LLJ  H129  C29  C28   109.78  3.000
 LLJ  H229  C29  O2    111.60  3.000
 LLJ  H129  C29  O2    106.88  3.000
 LLJ  C28   C29  O2    110.52  3.000
 LLJ  H230  C30  H130  107.45  3.000
 LLJ  H230  C30  C31   110.48  3.000
 LLJ  H130  C30  C31   109.64  3.000
 LLJ  H230  C30  O2    111.06  3.000
 LLJ  H130  C30  O2    112.13  3.000
 LLJ  C31   C30  O2    106.10  3.000
 LLJ  H231  C31  H131  109.35  3.000
 LLJ  H231  C31  C30   111.49  3.000
 LLJ  H131  C31  C30   111.01  3.000
 LLJ  H231  C31  N4    107.43  3.000
 LLJ  H131  C31  N4    107.16  3.000
 LLJ  C30   C31  N4    110.25  3.000
 LLJ  H232  C32  H132  108.93  3.000
 LLJ  H232  C32  C9    111.81  3.000
 LLJ  H132  C32  C9    112.20  3.000
 LLJ  H232  C32  N4    106.78  3.000
 LLJ  H132  C32  N4    106.56  3.000
 LLJ  C9    C32  N4    110.29  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
 LLJ  CONST_01  C5    C6   C2   C1      0.00   0.0  0
 LLJ  CONST_02  C5    C4   C3   C1      0.00   0.0  0
 LLJ  CONST_03  C7    C4   C3   C1    180.00   0.0  0
 LLJ  CONST_04  C4    C3   C1   C2      0.00   0.0  0
 LLJ  CONST_05  C4    C5   C6   C2      0.00   0.0  0
 LLJ  CONST_06  C10   C5   C6   C2    180.00   0.0  0
 LLJ  CONST_07  C6    C2   C1   C3      0.00   0.0  0
 LLJ  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 LLJ  CONST_09  C10   C5   C4   C3    180.00   0.0  0
 LLJ  CONST_10  C8    C7   C4   C3    180.00   0.0  0
 LLJ  CONST_11  C9    C10  C5   C4      0.00   0.0  0
 LLJ  CONST_12  C9    C8   C7   C4      0.00   0.0  0
 LLJ  CONST_13  C8    C7   C4   C5      0.00   0.0  0
 LLJ  CONST_14  C8    C9   C10  C5      0.00   0.0  0
 LLJ  CONST_15  C7    C4   C5   C6    180.00   0.0  0
 LLJ  CONST_16  C9    C10  C5   C6    180.00   0.0  0
 LLJ  CONST_17  C10   C5   C4   C7      0.00   0.0  0
 LLJ  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 LLJ  CONST_19  C15   C14  C13  C12     0.00   0.0  0
 LLJ  CONST_20  C15   C16  C17  C12     0.00   0.0  0
 LLJ  CONST_21  C18   C16  C17  C12   180.00   0.0  0
 LLJ  CONST_22  C20   C21  C17  C12   180.00   0.0  0
 LLJ  CONST_23  C16   C17  C12  C13     0.00   0.0  0
 LLJ  CONST_24  C21   C17  C12  C13   180.00   0.0  0
 LLJ  CONST_25  C16   C15  C14  C13     0.00   0.0  0
 LLJ  CONST_26  C17   C12  C13  C14     0.00   0.0  0
 LLJ  CONST_27  C17   C16  C15  C14     0.00   0.0  0
 LLJ  CONST_28  C18   C16  C15  C14   180.00   0.0  0
 LLJ  CONST_29  C21   C17  C16  C15   180.00   0.0  0
 LLJ  CONST_30  C19   C18  C16  C15   180.00   0.0  0
 LLJ  CONST_31  C20   C21  C17  C16     0.00   0.0  0
 LLJ  CONST_32  C20   C19  C18  C16     0.00   0.0  0
 LLJ  CONST_33  C19   C18  C16  C17     0.00   0.0  0
 LLJ  CONST_34  C19   C20  C21  C17     0.00   0.0  0
 LLJ  CONST_35  C21   C17  C16  C18     0.00   0.0  0
 LLJ  CONST_36  C21   C20  C19  C18     0.00   0.0  0
 LLJ  CONST_37  H6    C6   C2   C1    180.00   0.0  0
 LLJ  CONST_38  H3    C3   C1   C2    180.00   0.0  0
 LLJ  CONST_39  H17   C7   C4   C3      0.00   0.0  0
 LLJ  CONST_40  H1    C1   C3   C4    180.00   0.0  0
 LLJ  CONST_41  H10   C10  C5   C4    180.00   0.0  0
 LLJ  CONST_42  H18   C8   C7   C4    180.00   0.0  0
 LLJ  CONST_43  H19   C19  C20  C11     0.00   0.0  0
 LLJ  CONST_44  H21   C21  C20  C11     0.00   0.0  0
 LLJ  CONST_45  H14   C14  C13  C12   180.00   0.0  0
 LLJ  CONST_46  H15   C15  C14  C13   180.00   0.0  0
 LLJ  CONST_47  H12   C12  C13  C14   180.00   0.0  0
 LLJ  CONST_48  H18A  C18  C16  C15     0.00   0.0  0
 LLJ  Var_01    N2    C26  C2   C1    -79.50  30.0  1
 LLJ  Var_02    C19   C20  C11  N1     73.13  30.0  1
 LLJ  Var_03    O1    C23  C22  N1    177.20  30.0  1
 LLJ  Var_04    N2    C25  C24  O1    175.67  30.0  1
 LLJ  Var_05    C25   N2   C26  C2    -66.90  30.0  1
 LLJ  Var_06    N3    C28  C29  O2    176.25  30.0  1
 LLJ  Var_07    N4    C31  C30  O2    176.48  30.0  1
 LLJ  Var_08    C12   C13  C27  N3    100.18  30.0  1
 LLJ  Var_09    C8    C9   C32  N4     74.88  30.0  1
 LLJ  Var_10    C31   N4   C32  C9    176.87  30.0  1
 LLJ  Var_11    C23   C22  N1   C11   177.95  30.0  1
 LLJ  Var_12    C28   N3   C27  C13   -67.93  30.0  1
 LLJ  Var_13    C22   N1   C11  C20   174.58  30.0  1
 LLJ  Var_14    C25   C24  O1   C23    81.13  30.0  1
 LLJ  Var_15    C26   N2   C25  C24   179.61  30.0  1
 LLJ  Var_16    C29   C28  N3   C27   179.40  30.0  1
 LLJ  Var_17    C31   C30  O2   C29  -178.94  30.0  1
 LLJ  Var_18    C32   N4   C31  C30   177.61  30.0  1

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
 LLJ  plan-1  C1    0.020
 LLJ  plan-1  C2    0.020
 LLJ  plan-1  C3    0.020
 LLJ  plan-1  C4    0.020
 LLJ  plan-1  C5    0.020
 LLJ  plan-1  C6    0.020
 LLJ  plan-1  C7    0.020
 LLJ  plan-1  C8    0.020
 LLJ  plan-1  C9    0.020
 LLJ  plan-1  C10   0.020
 LLJ  plan-1  C26   0.020
 LLJ  plan-1  C32   0.020
 LLJ  plan-1  H1    0.020
 LLJ  plan-1  H3    0.020
 LLJ  plan-1  H6    0.020
 LLJ  plan-1  H17   0.020
 LLJ  plan-1  H18   0.020
 LLJ  plan-1  H10   0.020
 LLJ  plan-2  C11   0.020
 LLJ  plan-2  C12   0.020
 LLJ  plan-2  C13   0.020
 LLJ  plan-2  C14   0.020
 LLJ  plan-2  C15   0.020
 LLJ  plan-2  C16   0.020
 LLJ  plan-2  C17   0.020
 LLJ  plan-2  C18   0.020
 LLJ  plan-2  C19   0.020
 LLJ  plan-2  C20   0.020
 LLJ  plan-2  C21   0.020
 LLJ  plan-2  C27   0.020
 LLJ  plan-2  H12   0.020
 LLJ  plan-2  H14   0.020
 LLJ  plan-2  H15   0.020
 LLJ  plan-2  H18A  0.020
 LLJ  plan-2  H19   0.020
 LLJ  plan-2  H21   0.020

