# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 03:13:09 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)N[C@@H]1C[C@H](Nc2ccc(NC(N)=N)cc2)[C@H](C[C@H]1Oc3ccc(NC(N)=N)cc3)Oc4ccc(NC(N)=N)cc4
#
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
 1N  1N  1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine  ligand  80  43  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1N
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
 1N  N13  N  NH2   0  -0.828   -1.3587   5.7000   1.0556
 1N  C28  C  C     0   0.552   -1.4657   4.6276   0.1981
 1N  N12  N  N     0  -0.721   -2.2838   4.6940  -0.7883
 1N  N11  N  NH1   0  -0.651   -0.5860   3.6150   0.4819
 1N  C18  C  CH1   0  -0.105   -0.6689   2.3136  -0.1300
 1N  C10  C  CH1   0   0.035    0.6835   1.6121  -0.0848
 1N  C9   C  CH2   0  -0.532    0.5700   0.2530  -0.7663
 1N  O2   O  O2    0  -0.486    1.6184   2.4385  -0.7509
 1N  C11  C  CR6   0   0.392    2.9420   2.2693  -0.5496
 1N  C17  C  CR16  0  -0.372    3.5089   1.3375   0.3170
 1N  C16  C  CR16  0  -0.271    4.8888   1.2728   0.4587
 1N  C14  C  CR6   0   0.263    5.7277   2.1045  -0.2706
 1N  C13  C  CR16  0  -0.283    5.1532   3.0158  -1.1564
 1N  C12  C  CR16  0  -0.354    3.7800   3.1107  -1.2825
 1N  N4   N  NH1   0  -0.741    7.1293   1.9973  -0.1568
 1N  C15  C  C     0   0.518    7.9573   2.9308   0.4324
 1N  N6   N  N     0  -0.718    9.2159   2.7653   0.6132
 1N  N5   N  NH2   0  -0.815    7.3533   4.0769   0.8733
 1N  C19  C  CH2   0  -0.449   -1.7215   1.4226   0.5338
 1N  C20  C  CH1   0  -0.119   -1.8287   0.0269  -0.0897
 1N  N7   N  NH1   0  -0.690   -2.7838  -0.8149   0.5920
 1N  C21  C  CR6   0   0.348   -4.1492  -0.5838   0.5065
 1N  C27  C  CR16  0  -0.344   -4.9906  -1.0375   1.5298
 1N  C26  C  CR16  0  -0.343   -6.3603  -0.8857   1.4548
 1N  C24  C  CR6   0   0.338   -6.9689  -0.2658   0.3582
 1N  C23  C  CR16  0  -0.316   -6.1386   0.1949  -0.6611
 1N  C22  C  CR16  0  -0.325   -4.7588   0.0391  -0.5828
 1N  N8   N  NH1   0  -0.751   -8.3590  -0.1495   0.3851
 1N  C25  C  C     0   0.554   -9.2135   0.3914  -0.5398
 1N  N10  N  N     0  -0.702   -8.8058   0.8356  -1.6693
 1N  N9   N  NH2   0  -0.845  -10.5307   0.3321  -0.1258
 1N  C8   C  CH1   0   0.045   -0.4560  -0.6368  -0.0716
 1N  O1   O  O2    0  -0.493   -0.5715  -1.8810  -0.7297
 1N  C5   C  CR6   0   0.368    0.3717  -2.8366  -0.5411
 1N  C4   C  CR16  0  -0.342    0.2269  -3.9988  -1.2986
 1N  C3   C  CR16  0  -0.339    1.1221  -5.0399  -1.1666
 1N  C6   C  CR16  0  -0.360    1.4419  -2.7523   0.3394
 1N  C7   C  CR16  0  -0.314    2.3454  -3.8033   0.4735
 1N  C2   C  CR6   0   0.351    2.2017  -4.9670  -0.2770
 1N  N3   N  NH1   0  -0.752    3.0549  -6.0659  -0.2274
 1N  C1   C  C     0   0.559    4.1342  -6.3030   0.5875
 1N  N2   N  NH2   0  -0.845    4.7313  -7.5169   0.3149
 1N  N1   N  N     0  -0.700    4.4760  -5.4934   1.5174
 1N  H1   H  HNH2  0   0.380   -1.1364   5.4959   2.0172
 1N  H2   H  HNH2  0   0.378   -2.1220   6.3518   0.9731
 1N  H3   H  H     0   0.322   -2.2219   3.8889  -1.3970
 1N  H4   H  HNH1  0   0.386   -0.1355   3.6459   1.3844
 1N  H5   H  HCH1  0   0.252   -0.9239   2.4438  -1.1869
 1N  H6   H  HCH1  0   0.244    0.9725   1.4882   0.9688
 1N  H7   H  HCH2  0   0.262    0.2664   0.4034  -1.8074
 1N  H8   H  HCH2  0   0.273    1.5409  -0.2468  -0.7930
 1N  H9   H  HCR6  0   0.276    2.9041   0.6622   0.9062
 1N  H10  H  HCR6  0   0.269    5.3142   0.5549   1.1490
 1N  H11  H  HCR6  0   0.278    5.7876   3.6509  -1.7626
 1N  H12  H  HCR6  0   0.268    3.3458   3.8285  -1.9672
 1N  H13  H  HNH1  0   0.395    7.5011   1.0604  -0.1817
 1N  H14  H  H     0   0.314    9.5172   1.8603   0.2719
 1N  H15  H  HNH2  0   0.395    6.4776   4.3595   0.4679
 1N  H16  H  HNH2  0   0.386    7.9854   4.8434   1.0328
 1N  H17  H  HCH2  0   0.237   -1.4824   1.3196   1.5985
 1N  H18  H  HCH2  0   0.262   -2.6913   1.9217   0.4796
 1N  H19  H  HCH1  0   0.256   -2.1309   0.1245  -1.1372
 1N  H20  H  HNH1  0   0.368   -2.4874  -1.0606   1.5264
 1N  H21  H  HCR6  0   0.255   -4.5629  -1.5186   2.4020
 1N  H22  H  HCR6  0   0.260   -6.9694  -1.2526   2.2736
 1N  H23  H  HCR6  0   0.284   -6.5693   0.6746  -1.5251
 1N  H24  H  HCR6  0   0.256   -4.1678   0.4131  -1.4088
 1N  H25  H  HNH1  0   0.400   -8.7941  -0.5692   1.1901
 1N  H26  H  H     0   0.325   -9.5819   1.2200  -2.1956
 1N  H27  H  HNH2  0   0.386  -10.6982   0.4316   0.8643
 1N  H28  H  HNH2  0   0.388  -11.1631   0.9058  -0.6610
 1N  H29  H  HCH1  0   0.236   -0.1711  -0.7875   0.9801
 1N  H30  H  HCR6  0   0.262   -0.5994  -4.0857  -1.9933
 1N  H31  H  HCR6  0   0.265    0.9799  -5.9304  -1.7686
 1N  H32  H  HCR6  0   0.268    1.6073  -1.8750   0.9511
 1N  H33  H  HCR6  0   0.290    3.1608  -3.7133   1.1721
 1N  H34  H  HNH1  0   0.402    2.7987  -6.8198  -0.8445
 1N  H35  H  HNH2  0   0.388    4.7179  -7.8267  -0.6452
 1N  H36  H  HNH2  0   0.390    5.6417  -7.6412   0.7281
 1N  H37  H  H     0   0.327    5.3127  -5.8253   1.9830

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
 1N  N12  C28  double    1.283  0.020  1.283
 1N  N13  C28  single    1.377  0.020  1.377
 1N  C28  N11  single    1.371  0.020  1.371
 1N  C13  C12  aromatic  1.382  0.020  1.382
 1N  C13  C14  aromatic  1.395  0.020  1.395
 1N  C12  C11  aromatic  1.395  0.020  1.395
 1N  N6   C15  double    1.282  0.020  1.282
 1N  N5   C15  single    1.368  0.020  1.368
 1N  C15  N4   single    1.380  0.020  1.380
 1N  N4   C14  single    1.410  0.020  1.410
 1N  C14  C16  aromatic  1.388  0.020  1.388
 1N  C11  O2   single    1.349  0.020  1.349
 1N  C11  C17  aromatic  1.393  0.020  1.393
 1N  N11  C18  single    1.440  0.020  1.440
 1N  O2   C10  single    1.414  0.020  1.414
 1N  C18  C10  single    1.524  0.020  1.524
 1N  C18  C19  single    1.530  0.020  1.530
 1N  C16  C17  aromatic  1.389  0.020  1.389
 1N  C10  C9   single    1.525  0.020  1.525
 1N  C19  C20  single    1.532  0.020  1.532
 1N  C9   C8   single    1.525  0.020  1.525
 1N  C20  C8   single    1.525  0.020  1.525
 1N  C20  N7   single    1.444  0.020  1.444
 1N  C23  C22  aromatic  1.391  0.020  1.391
 1N  C23  C24  aromatic  1.393  0.020  1.393
 1N  N8   C24  single    1.395  0.020  1.395
 1N  N8   C25  single    1.370  0.020  1.370
 1N  C8   O1   single    1.412  0.020  1.412
 1N  C22  C21  aromatic  1.395  0.020  1.395
 1N  C24  C26  aromatic  1.399  0.020  1.399
 1N  N10  C25  double    1.280  0.020  1.280
 1N  C21  N7   single    1.387  0.020  1.387
 1N  C21  C27  aromatic  1.400  0.020  1.400
 1N  C26  C27  aromatic  1.380  0.020  1.380
 1N  O1   C5   single    1.356  0.020  1.356
 1N  C25  N9   single    1.382  0.020  1.382
 1N  C5   C6   aromatic  1.388  0.020  1.388
 1N  C5   C4   aromatic  1.395  0.020  1.395
 1N  C6   C7   aromatic  1.393  0.020  1.393
 1N  C4   C3   aromatic  1.379  0.020  1.379
 1N  C7   C2   aromatic  1.392  0.020  1.392
 1N  C3   C2   aromatic  1.401  0.020  1.401
 1N  C2   N3   single    1.392  0.020  1.392
 1N  N3   C1   single    1.373  0.020  1.373
 1N  N1   C1   double    1.279  0.020  1.279
 1N  C1   N2   single    1.380  0.020  1.380
 1N  N13  H1   single    0.890  0.020  1.040
 1N  N13  H2   single    0.890  0.020  1.040
 1N  N12  H3   single    0.890  0.020  1.040
 1N  N11  H4   single    0.890  0.020  1.040
 1N  C18  H5   single    0.970  0.020  1.090
 1N  C10  H6   single    0.970  0.020  1.090
 1N  C9   H7   single    0.970  0.020  1.090
 1N  C9   H8   single    0.970  0.020  1.090
 1N  C17  H9   single    0.930  0.020  1.080
 1N  C16  H10  single    0.930  0.020  1.080
 1N  C13  H11  single    0.930  0.020  1.080
 1N  C12  H12  single    0.930  0.020  1.080
 1N  N4   H13  single    0.890  0.020  1.040
 1N  N6   H14  single    0.890  0.020  1.040
 1N  N5   H15  single    0.890  0.020  1.040
 1N  N5   H16  single    0.890  0.020  1.040
 1N  C19  H17  single    0.970  0.020  1.090
 1N  C19  H18  single    0.970  0.020  1.090
 1N  C20  H19  single    0.970  0.020  1.090
 1N  N7   H20  single    0.890  0.020  1.040
 1N  C27  H21  single    0.930  0.020  1.080
 1N  C26  H22  single    0.930  0.020  1.080
 1N  C23  H23  single    0.930  0.020  1.080
 1N  C22  H24  single    0.930  0.020  1.080
 1N  N8   H25  single    0.860  0.020  1.020
 1N  N10  H26  single    0.890  0.020  1.040
 1N  N9   H27  single    0.890  0.020  1.040
 1N  N9   H28  single    0.890  0.020  1.040
 1N  C8   H29  single    0.970  0.020  1.090
 1N  C4   H30  single    0.930  0.020  1.080
 1N  C3   H31  single    0.930  0.020  1.080
 1N  C6   H32  single    0.930  0.020  1.080
 1N  C7   H33  single    0.930  0.020  1.080
 1N  N3   H34  single    0.860  0.020  1.020
 1N  N2   H35  single    0.890  0.020  1.040
 1N  N2   H36  single    0.890  0.020  1.040
 1N  N1   H37  single    0.890  0.020  1.040

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
 1N  H2   N13  H1   112.11  3.000
 1N  H2   N13  C28  113.21  3.000
 1N  H1   N13  C28  116.97  3.000
 1N  N11  C28  N12  127.32  3.000
 1N  N11  C28  N13  113.35  3.000
 1N  N12  C28  N13  119.20  3.000
 1N  H3   N12  C28  112.49  3.000
 1N  H4   N11  C18  115.67  3.000
 1N  H4   N11  C28  116.68  3.000
 1N  C18  N11  C28  122.85  3.000
 1N  H5   C18  C19  109.13  3.000
 1N  H5   C18  C10  106.85  3.000
 1N  C19  C18  C10  109.23  3.000
 1N  H5   C18  N11  108.42  3.000
 1N  C19  C18  N11  112.42  3.000
 1N  C10  C18  N11  110.62  3.000
 1N  H6   C10  O2   110.08  3.000
 1N  H6   C10  C9   110.33  3.000
 1N  O2   C10  C9   111.07  3.000
 1N  H6   C10  C18  108.27  3.000
 1N  C9   C10  C18  109.33  3.000
 1N  O2   C10  C18  107.68  3.000
 1N  H8   C9   H7   106.62  3.000
 1N  H8   C9   C8   110.00  3.000
 1N  H7   C9   C8   109.07  3.000
 1N  H8   C9   C10  110.64  3.000
 1N  H7   C9   C10  108.86  3.000
 1N  C8   C9   C10  111.50  3.000
 1N  C11  O2   C10  120.32  3.000
 1N  C12  C11  C17  119.05  3.000
 1N  C17  C11  O2   125.16  3.000
 1N  C12  C11  O2   115.79  3.000
 1N  H9   C17  C16  118.11  3.000
 1N  H9   C17  C11  121.95  3.000
 1N  C16  C17  C11  119.94  3.000
 1N  H10  C16  C14  119.65  3.000
 1N  H10  C16  C17  119.09  3.000
 1N  C14  C16  C17  121.26  3.000
 1N  N4   C14  C13  120.68  3.000
 1N  N4   C14  C16  120.84  3.000
 1N  C13  C14  C16  118.44  3.000
 1N  H11  C13  C12  119.38  3.000
 1N  H11  C13  C14  119.82  3.000
 1N  C12  C13  C14  120.80  3.000
 1N  H12  C12  C13  120.10  3.000
 1N  H12  C12  C11  119.40  3.000
 1N  C13  C12  C11  120.49  3.000
 1N  H13  N4   C15  114.70  3.000
 1N  H13  N4   C14  115.80  3.000
 1N  C15  N4   C14  125.40  3.000
 1N  N5   C15  N6   119.73  3.000
 1N  N5   C15  N4   116.06  3.000
 1N  N6   C15  N4   124.18  3.000
 1N  H14  N6   C15  111.08  3.000
 1N  H16  N5   H15  113.39  3.000
 1N  H16  N5   C15  114.31  3.000
 1N  H15  N5   C15  119.33  3.000
 1N  H18  C19  H17  106.55  3.000
 1N  H18  C19  C20  109.51  3.000
 1N  H17  C19  C20  108.96  3.000
 1N  H18  C19  C18  108.86  3.000
 1N  H17  C19  C18  109.03  3.000
 1N  C20  C19  C18  113.70  3.000
 1N  H19  C20  C8   107.38  3.000
 1N  H19  C20  N7   108.73  3.000
 1N  C8   C20  N7   109.63  3.000
 1N  H19  C20  C19  109.11  3.000
 1N  N7   C20  C19  112.65  3.000
 1N  C8   C20  C19  109.19  3.000
 1N  H20  N7   C21  112.71  3.000
 1N  H20  N7   C20  112.59  3.000
 1N  C21  N7   C20  121.65  3.000
 1N  C22  C21  C27  116.92  3.000
 1N  C27  C21  N7   119.50  3.000
 1N  C22  C21  N7   123.53  3.000
 1N  H21  C27  C26  118.96  3.000
 1N  H21  C27  C21  119.64  3.000
 1N  C26  C27  C21  121.39  3.000
 1N  H22  C26  C24  119.82  3.000
 1N  H22  C26  C27  118.63  3.000
 1N  C24  C26  C27  121.54  3.000
 1N  N8   C24  C23  125.48  3.000
 1N  N8   C24  C26  117.08  3.000
 1N  C23  C24  C26  117.43  3.000
 1N  H23  C23  C22  119.43  3.000
 1N  H23  C23  C24  119.70  3.000
 1N  C22  C23  C24  120.87  3.000
 1N  H24  C22  C23  117.39  3.000
 1N  H24  C22  C21  120.77  3.000
 1N  C23  C22  C21  121.84  3.000
 1N  H25  N8   C25  115.77  3.000
 1N  H25  N8   C24  114.28  3.000
 1N  C25  N8   C24  129.88  3.000
 1N  N9   C25  N10  125.64  3.000
 1N  N9   C25  N8   112.04  3.000
 1N  N10  C25  N8   122.26  3.000
 1N  H26  N10  C25  110.24  3.000
 1N  H28  N9   H27  111.15  3.000
 1N  H28  N9   C25  114.50  3.000
 1N  H27  N9   C25  116.61  3.000
 1N  H29  C8   O1   110.25  3.000
 1N  H29  C8   C20  107.70  3.000
 1N  O1   C8   C20  107.72  3.000
 1N  H29  C8   C9   109.94  3.000
 1N  O1   C8   C9   110.90  3.000
 1N  C20  C8   C9   110.25  3.000
 1N  C5   O1   C8   119.95  3.000
 1N  C6   C5   C4   118.36  3.000
 1N  C4   C5   O1   116.07  3.000
 1N  C6   C5   O1   125.56  3.000
 1N  H30  C4   C3   119.73  3.000
 1N  H30  C4   C5   119.64  3.000
 1N  C3   C4   C5   120.63  3.000
 1N  H31  C3   C2   119.77  3.000
 1N  H31  C3   C4   118.79  3.000
 1N  C2   C3   C4   121.44  3.000
 1N  H32  C6   C7   117.27  3.000
 1N  H32  C6   C5   121.71  3.000
 1N  C7   C6   C5   121.02  3.000
 1N  H33  C7   C2   119.83  3.000
 1N  H33  C7   C6   119.37  3.000
 1N  C2   C7   C6   120.80  3.000
 1N  N3   C2   C7   125.26  3.000
 1N  N3   C2   C3   116.99  3.000
 1N  C7   C2   C3   117.74  3.000
 1N  H34  N3   C1   115.74  3.000
 1N  H34  N3   C2   114.40  3.000
 1N  C1   N3   C2   129.74  3.000
 1N  N1   C1   N2   125.78  3.000
 1N  N2   C1   N3   112.01  3.000
 1N  N1   C1   N3   122.15  3.000
 1N  H36  N2   H35  111.37  3.000
 1N  H36  N2   C1   114.73  3.000
 1N  H35  N2   C1   116.90  3.000
 1N  H37  N1   C1   110.32  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
 1N  CONST_01  C14  C13  C12  C11    0.00   0.0  0
 1N  CONST_02  C14  C16  C17  C11    0.00   0.0  0
 1N  CONST_03  C13  C12  C11  C17    0.00   0.0  0
 1N  CONST_04  C13  C14  C16  C17    0.00   0.0  0
 1N  CONST_05  C12  C13  C14  C16    0.00   0.0  0
 1N  CONST_06  C12  C11  C17  C16    0.00   0.0  0
 1N  CONST_07  C24  C23  C22  C21    0.00   0.0  0
 1N  CONST_08  C24  C26  C27  C21    0.00   0.0  0
 1N  CONST_09  C23  C22  C21  C27    0.00   0.0  0
 1N  CONST_10  C23  C24  C26  C27    0.00   0.0  0
 1N  CONST_11  C22  C23  C24  C26    0.00   0.0  0
 1N  CONST_12  C22  C21  C27  C26    0.00   0.0  0
 1N  CONST_13  C2   C7   C6   C5     0.00   0.0  0
 1N  CONST_14  C2   C3   C4   C5     0.00   0.0  0
 1N  CONST_15  C7   C6   C5   C4     0.00   0.0  0
 1N  CONST_16  C7   C2   C3   C4     0.00   0.0  0
 1N  CONST_17  C6   C5   C4   C3     0.00   0.0  0
 1N  CONST_18  C6   C7   C2   C3     0.00   0.0  0
 1N  CONST_19  C13  C12  C11  O2   180.00   0.0  0
 1N  CONST_20  C16  C17  C11  O2   180.00   0.0  0
 1N  CONST_21  N4   C14  C16  C17  180.00   0.0  0
 1N  CONST_22  N4   C14  C13  C12  180.00   0.0  0
 1N  CONST_23  C23  C22  C21  N7   180.00   0.0  0
 1N  CONST_24  C26  C27  C21  N7   180.00   0.0  0
 1N  CONST_25  N8   C24  C26  C27  180.00   0.0  0
 1N  CONST_26  N8   C24  C23  C22  180.00   0.0  0
 1N  CONST_27  C7   C6   C5   O1   180.00   0.0  0
 1N  CONST_28  C3   C4   C5   O1   180.00   0.0  0
 1N  CONST_29  N3   C2   C3   C4   180.00   0.0  0
 1N  CONST_30  N3   C2   C7   C6   180.00   0.0  0
 1N  CONST_33  H11  C13  C12  C11  180.00   0.0  0
 1N  CONST_34  H10  C16  C17  C11  180.00   0.0  0
 1N  CONST_35  H12  C12  C11  C17  180.00   0.0  0
 1N  CONST_36  H9   C17  C16  C14  180.00   0.0  0
 1N  CONST_37  H23  C23  C22  C21  180.00   0.0  0
 1N  CONST_38  H22  C26  C27  C21  180.00   0.0  0
 1N  CONST_39  H24  C22  C21  C27  180.00   0.0  0
 1N  CONST_40  H21  C27  C26  C24  180.00   0.0  0
 1N  CONST_41  H33  C7   C6   C5   180.00   0.0  0
 1N  CONST_42  H31  C3   C4   C5   180.00   0.0  0
 1N  CONST_43  H32  C6   C5   C4   180.00   0.0  0
 1N  CONST_44  H30  C4   C5   C6   180.00   0.0  0
 1N  CONST_47  C25  N8   C24  C26  180.00   0.0  0
 1N  CONST_48  C25  N8   C24  C23    0.00   0.0  0
 1N  CONST_49  C1   N3   C2   C3   180.00   0.0  0
 1N  CONST_50  C1   N3   C2   C7     0.00   0.0  0
 1N  CONST_53  H25  N8   C24  C26    0.00   0.0  0
 1N  CONST_54  H34  N3   C2   C3     0.00   0.0  0
 1N  CONST_55  N6   C15  N4   C14  180.00   0.0  0
 1N  CONST_56  N5   C15  N4   C14    0.00   0.0  0
 1N  CONST_57  N10  C25  N8   C24    0.00   0.0  0
 1N  CONST_58  N9   C25  N8   C24  180.00   0.0  0
 1N  CONST_59  N1   C1   N3   C2     0.00   0.0  0
 1N  CONST_60  N2   C1   N3   C2   180.00   0.0  0
 1N  CONST_61  C18  N11  C28  N13  180.00   0.0  0
 1N  CONST_62  C18  N11  C28  N12    0.00   0.0  0
 1N  CONST_63  H3   N12  C28  N13  180.00   0.0  0
 1N  CONST_64  H4   N11  C28  N13    0.00   0.0  0
 1N  CONST_67  H14  N6   C15  N4     0.00   0.0  0
 1N  CONST_70  H26  N10  C25  N8   180.00   0.0  0
 1N  CONST_72  H28  N9   C25  N8   180.00   0.0  0
 1N  CONST_73  H37  N1   C1   N3   180.00   0.0  0
 1N  CONST_75  H36  N2   C1   N3   180.00   0.0  0
 1N  Var_01    C12  C11  O2   C10  178.27  30.0  2
 1N  Var_02    C6   C5   O1   C8     4.78  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
 1N  chir_01  C18  N11  C10  C19  negativ
 1N  chir_02  C10  O2   C9   C18  positiv
 1N  chir_03  C20  N7   C8   C19  positiv
 1N  chir_04  C8   O1   C9   C20  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
 1N  plan-1  O2   0.020
 1N  plan-1  C11  0.020
 1N  plan-1  C17  0.020
 1N  plan-1  C16  0.020
 1N  plan-1  C14  0.020
 1N  plan-1  C13  0.020
 1N  plan-1  C12  0.020
 1N  plan-1  N4   0.020
 1N  plan-1  H9   0.020
 1N  plan-1  H10  0.020
 1N  plan-1  H11  0.020
 1N  plan-1  H12  0.020
 1N  plan-2  N7   0.020
 1N  plan-2  C21  0.020
 1N  plan-2  C27  0.020
 1N  plan-2  C26  0.020
 1N  plan-2  C24  0.020
 1N  plan-2  C23  0.020
 1N  plan-2  C22  0.020
 1N  plan-2  N8   0.020
 1N  plan-2  H21  0.020
 1N  plan-2  H22  0.020
 1N  plan-2  H23  0.020
 1N  plan-2  H24  0.020
 1N  plan-3  O1   0.020
 1N  plan-3  C5   0.020
 1N  plan-3  C4   0.020
 1N  plan-3  C3   0.020
 1N  plan-3  C6   0.020
 1N  plan-3  C7   0.020
 1N  plan-3  C2   0.020
 1N  plan-3  N3   0.020
 1N  plan-3  H30  0.020
 1N  plan-3  H31  0.020
 1N  plan-3  H32  0.020
 1N  plan-3  H33  0.020
 1N  plan-4  C14  0.020
 1N  plan-4  N4   0.020
 1N  plan-4  C15  0.020
 1N  plan-4  N6   0.020
 1N  plan-4  N5   0.020
 1N  plan-4  H13  0.020
 1N  plan-4  H14  0.020
 1N  plan-4  H15  0.020
 1N  plan-4  H16  0.020
 1N  plan-5  C20  0.020
 1N  plan-5  N7   0.020
 1N  plan-5  C21  0.020
 1N  plan-5  H20  0.020
 1N  plan-6  C24  0.020
 1N  plan-6  N8   0.020
 1N  plan-6  C25  0.020
 1N  plan-6  N10  0.020
 1N  plan-6  N9   0.020
 1N  plan-6  H25  0.020
 1N  plan-6  H26  0.020
 1N  plan-6  H27  0.020
 1N  plan-6  H28  0.020
 1N  plan-7  C2   0.020
 1N  plan-7  N3   0.020
 1N  plan-7  C1   0.020
 1N  plan-7  N2   0.020
 1N  plan-7  N1   0.020
 1N  plan-7  H34  0.020
 1N  plan-7  H35  0.020
 1N  plan-7  H36  0.020
 1N  plan-7  H37  0.020
 1N  plan-8  N13  0.020
 1N  plan-8  C28  0.020
 1N  plan-8  N12  0.020
 1N  plan-8  N11  0.020
 1N  plan-8  C18  0.020
 1N  plan-8  H1   0.020
 1N  plan-8  H2   0.020
 1N  plan-8  H3   0.020
 1N  plan-8  H4   0.020

