LZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.33Å | 1.33Å | |
| N1 | C8 | sing | 1.40Å | 1.40Å | |
| C2 | C3 | sing | 1.46Å | 1.46Å | |
| C2 | O11 | doub | 1.24Å | 1.24Å | |
| C3 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N12 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| N12 | N17 | sing | 1.36Å | 1.36Å | Aromatic |
| N17 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | S27 | sing | 1.76Å | 1.76Å | |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| S27 | O28 | doub | 1.43Å | 1.43Å | |
| S27 | O29 | doub | 1.44Å | 1.44Å | |
| S27 | N30 | sing | 1.61Å | 1.61Å | |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 1.00Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N30 | H301 | sing | 1.00Å | 1.00Å | |
| N30 | H302 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 122.0° | 122.0° |
| N1 | C2 | C3 | 115.9° | 115.9° |
| N1 | C2 | O11 | 122.5° | 122.5° |
| C2 | N1 | H1 | 119.0° | 119.0° |
| N1 | C8 | C20 | 119.8° | 119.8° |
| N1 | C8 | C24 | 120.7° | 120.7° |
| C8 | N1 | H1 | 119.0° | 119.0° |
| C3 | C2 | O11 | 121.5° | 121.5° |
| C2 | C3 | C9 | 128.9° | 128.9° |
| C2 | C3 | N12 | 120.0° | 120.0° |
| C9 | C3 | N12 | 111.0° | 111.0° |
| C3 | C9 | C4 | 134.6° | 134.6° |
| C3 | C9 | C16 | 105.8° | 105.8° |
| C3 | N12 | N17 | 105.8° | 105.8° |
| C5 | C4 | C9 | 120.1° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C4 | C9 | C16 | 119.5° | 119.5° |
| C9 | C4 | H4 | 119.9° | 119.9° |
| C5 | C6 | C7 | 120.1° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | C16 | 120.2° | 120.2° |
| C7 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | H7 | 119.9° | 119.9° |
| C7 | C16 | C9 | 119.9° | 119.9° |
| C7 | C16 | N17 | 134.2° | 134.2° |
| C16 | C7 | H7 | 119.9° | 119.9° |
| C9 | C16 | N17 | 105.9° | 105.9° |
| N12 | N17 | C16 | 111.6° | 111.6° |
| N12 | N17 | H17 | 124.2° | 124.2° |
| C16 | N17 | H17 | 124.2° | 124.2° |
| C21 | C20 | C8 | 120.2° | 120.2° |
| C20 | C21 | C22 | 119.9° | 119.9° |
| C21 | C20 | H20 | 119.9° | 119.9° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C20 | C8 | C24 | 119.5° | 119.5° |
| C8 | C20 | H20 | 119.9° | 119.9° |
| C21 | C22 | C23 | 120.3° | 120.3° |
| C21 | C22 | S27 | 119.5° | 119.5° |
| C22 | C21 | H21 | 120.1° | 120.1° |
| C23 | C22 | S27 | 120.2° | 120.2° |
| C22 | C23 | C24 | 119.7° | 119.7° |
| C22 | C23 | H23 | 120.1° | 120.1° |
| C22 | S27 | O28 | 106.4° | 106.4° |
| C22 | S27 | O29 | 107.6° | 107.6° |
| C22 | S27 | N30 | 108.7° | 108.7° |
| C23 | C24 | C8 | 120.3° | 120.3° |
| C24 | C23 | H23 | 120.1° | 120.1° |
| C23 | C24 | H24 | 119.8° | 119.8° |
| C8 | C24 | H24 | 119.9° | 119.9° |
| O28 | S27 | O29 | 118.6° | 118.6° |
| O28 | S27 | N30 | 107.7° | 107.7° |
| O29 | S27 | N30 | 107.4° | 107.4° |
| S27 | N30 | H301 | 109.5° | 109.5° |
| S27 | N30 | H302 | 109.4° | 109.4° |
| H301 | N30 | H302 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | H1 | 180.0° | 180.0° |
| N1 | C2 | C3 | O11 | 177.0° | 177.0° |
| N1 | C2 | C3 | C9 | 165.6° | 165.6° |
| N1 | C2 | C3 | N12 | 10.2° | 10.2° |
| C2 | N1 | C8 | C20 | 36.5° | 36.5° |
| C2 | N1 | C8 | C24 | 142.3° | 142.3° |
| C8 | N1 | C2 | C3 | 161.4° | 161.4° |
| C8 | N1 | C2 | O11 | 15.6° | 15.6° |
| N1 | C8 | C20 | C21 | 179.9° | 179.9° |
| N1 | C8 | C20 | C24 | 178.8° | 178.8° |
| N1 | C8 | C24 | C23 | 179.8° | 179.8° |
| N1 | C8 | C20 | H20 | 0.1° | 0.1° |
| N1 | C8 | C24 | H24 | 0.2° | 0.2° |
| C2 | C3 | C9 | N12 | 176.0° | 176.0° |
| C2 | C3 | C9 | C4 | 1.9° | 1.9° |
| C2 | C3 | C9 | C16 | 176.4° | 176.4° |
| C2 | C3 | N12 | N17 | 177.0° | 177.0° |
| C3 | C2 | N1 | H1 | 18.6° | 18.6° |
| O11 | C2 | C3 | C9 | 11.4° | 11.4° |
| O11 | C2 | C3 | N12 | 172.8° | 172.8° |
| O11 | C2 | N1 | H1 | 164.4° | 164.4° |
| C3 | C9 | C4 | C5 | 179.4° | 179.4° |
| C3 | C9 | C4 | C16 | 178.1° | 178.1° |
| C3 | C9 | C16 | C7 | 179.7° | 179.7° |
| C9 | C3 | N12 | N17 | 0.6° | 0.6° |
| C3 | C9 | C16 | N17 | 0.0° | 0.0° |
| C3 | C9 | C4 | H4 | 0.6° | 0.6° |
| N12 | C3 | C9 | C4 | 178.0° | 178.0° |
| N12 | C3 | C9 | C16 | 0.3° | 0.3° |
| C3 | N12 | N17 | C16 | 0.6° | 0.6° |
| C3 | N12 | N17 | H17 | 179.4° | 179.4° |
| C5 | C4 | C9 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C5 | C4 | C9 | C16 | 2.4° | 2.4° |
| C4 | C5 | C6 | H6 | 179.7° | 179.7° |
| C9 | C4 | C5 | C6 | 1.4° | 1.4° |
| C4 | C9 | C16 | C7 | 1.7° | 1.7° |
| C4 | C9 | C16 | N17 | 178.6° | 178.6° |
| C9 | C4 | C5 | H5 | 178.5° | 178.5° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C16 | 1.1° | 1.1° |
| C6 | C5 | C4 | H4 | 178.6° | 178.6° |
| C5 | C6 | C7 | H7 | 178.9° | 179.0° |
| C6 | C7 | C16 | H7 | 180.0° | 180.0° |
| C6 | C7 | C16 | C9 | 0.0° | 0.0° |
| C6 | C7 | C16 | N17 | 179.5° | 179.5° |
| C7 | C6 | C5 | H5 | 179.7° | 179.7° |
| C7 | C16 | C9 | N17 | 179.7° | 179.7° |
| C7 | C16 | N17 | N12 | 180.0° | 180.0° |
| C16 | C7 | C6 | H6 | 178.9° | 179.0° |
| C7 | C16 | N17 | H17 | 0.0° | 0.0° |
| C9 | C16 | N17 | N12 | 0.4° | 0.4° |
| C16 | C9 | C4 | H4 | 177.6° | 177.6° |
| C9 | C16 | C7 | H7 | 180.0° | 180.0° |
| C9 | C16 | N17 | H17 | 179.6° | 179.6° |
| N12 | N17 | C16 | H17 | 180.0° | 180.0° |
| N17 | C16 | C7 | H7 | 0.5° | 0.5° |
| C21 | C20 | C8 | H20 | 180.0° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.4° |
| C20 | C21 | C22 | S27 | 178.4° | 178.4° |
| C21 | C20 | C8 | C24 | 1.3° | 1.3° |
| C8 | C20 | C21 | C22 | 1.1° | 1.1° |
| C20 | C8 | C24 | C23 | 1.0° | 1.0° |
| C20 | C8 | N1 | H1 | 143.4° | 143.4° |
| C8 | C20 | C21 | H21 | 179.0° | 179.0° |
| C20 | C8 | C24 | H24 | 179.0° | 179.0° |
| C21 | C22 | C23 | S27 | 178.0° | 178.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | S27 | O28 | 65.6° | 65.6° |
| C21 | C22 | S27 | O29 | 166.2° | 166.2° |
| C21 | C22 | S27 | N30 | 50.2° | 50.2° |
| C22 | C21 | C20 | H20 | 178.9° | 178.9° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C8 | 0.4° | 0.4° |
| C23 | C22 | S27 | O28 | 112.3° | 112.3° |
| C23 | C22 | S27 | O29 | 15.8° | 15.8° |
| C23 | C22 | S27 | N30 | 131.8° | 131.8° |
| C23 | C22 | C21 | H21 | 179.6° | 179.6° |
| C22 | C23 | C24 | H24 | 179.6° | 179.6° |
| S27 | C22 | C23 | C24 | 178.1° | 178.1° |
| C22 | S27 | O28 | O29 | 121.4° | 121.4° |
| C22 | S27 | O28 | N30 | 116.5° | 116.5° |
| C22 | S27 | O29 | N30 | 116.9° | 116.9° |
| S27 | C22 | C21 | H21 | 1.6° | 1.6° |
| S27 | C22 | C23 | H23 | 1.9° | 1.9° |
| C22 | S27 | N30 | H301 | 104.3° | 104.3° |
| C22 | S27 | N30 | H302 | 135.7° | 135.7° |
| C23 | C24 | C8 | H24 | 180.0° | 180.0° |
| C24 | C8 | N1 | H1 | 37.7° | 37.7° |
| C24 | C8 | C20 | H20 | 178.7° | 178.7° |
| C8 | C24 | C23 | H23 | 179.6° | 179.6° |
| O28 | S27 | O29 | N30 | 122.3° | 122.3° |
| O28 | S27 | N30 | H301 | 140.7° | 140.7° |
| O28 | S27 | N30 | H302 | 20.7° | 20.7° |
| O29 | S27 | N30 | H301 | 11.8° | 11.9° |
| O29 | S27 | N30 | H302 | 108.2° | 108.2° |
| S27 | N30 | H301 | H302 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 1.5° | 1.5° |
| H5 | C5 | C6 | H6 | 0.3° | 0.3° |
| H6 | C6 | C7 | H7 | 1.1° | 1.0° |
| H20 | C20 | C21 | H21 | 1.0° | 1.0° |
| H23 | C23 | C24 | H24 | 0.4° | 0.4° |
