LXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.30Å | 1.37Å | Aromatic |
| C1 | C9 | sing | 1.46Å | 1.37Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| C4 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| N5 | C6 | sing | 1.31Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.37Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.33Å | Aromatic |
| C13 | C24 | sing | 1.42Å | 1.38Å | Aromatic |
| N14 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.44Å | Aromatic |
| C17 | C24 | sing | 1.42Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.37Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.33Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C9 | 103.9° | 107.6° |
| C1 | N2 | N3 | 114.6° | 110.1° |
| N2 | C1 | H1 | 128.1° | 126.1° |
| C1 | C9 | C4 | 106.9° | 106.5° |
| C1 | C9 | C8 | 123.0° | 134.1° |
| C9 | C1 | H1 | 128.0° | 126.2° |
| N2 | N3 | C4 | 103.6° | 109.3° |
| N2 | N3 | HN3 | 128.2° | 125.3° |
| N3 | C4 | N5 | 128.3° | 133.3° |
| N3 | C4 | C9 | 111.0° | 106.5° |
| C4 | N3 | HN3 | 128.2° | 125.4° |
| N5 | C4 | C9 | 120.7° | 120.2° |
| C4 | N5 | C6 | 110.1° | 121.8° |
| C4 | C9 | C8 | 130.1° | 119.4° |
| N5 | C6 | C7 | 130.3° | 121.4° |
| N5 | C6 | H6 | 114.8° | 119.3° |
| C6 | C7 | C8 | 121.3° | 119.3° |
| C6 | C7 | C10 | 120.7° | 120.4° |
| C7 | C6 | H6 | 114.9° | 119.3° |
| C8 | C7 | C10 | 118.0° | 120.3° |
| C7 | C8 | C9 | 107.5° | 117.9° |
| C7 | C8 | H8 | 126.3° | 121.0° |
| C7 | C10 | C11 | 119.4° | 119.8° |
| C7 | C10 | C25 | 121.7° | 119.8° |
| C9 | C8 | H8 | 126.2° | 121.0° |
| C11 | C10 | C25 | 118.9° | 120.4° |
| C10 | C11 | C12 | 120.2° | 120.9° |
| C10 | C11 | H11 | 119.9° | 119.5° |
| C10 | C25 | C24 | 120.8° | 119.5° |
| C10 | C25 | H25 | 119.6° | 120.3° |
| C11 | C12 | C13 | 121.8° | 120.0° |
| C12 | C11 | H11 | 119.9° | 119.5° |
| C11 | C12 | H12 | 119.1° | 119.9° |
| C12 | C13 | N14 | 119.1° | 120.7° |
| C12 | C13 | C24 | 117.7° | 119.4° |
| C13 | C12 | H12 | 119.1° | 120.0° |
| N14 | C13 | C24 | 123.2° | 119.9° |
| C13 | N14 | C15 | 116.3° | 121.8° |
| C13 | C24 | C17 | 119.5° | 119.0° |
| C13 | C24 | C25 | 120.8° | 119.8° |
| N14 | C15 | C16 | 124.3° | 121.9° |
| N14 | C15 | H15 | 117.8° | 119.0° |
| C15 | C16 | C17 | 119.1° | 119.6° |
| C16 | C15 | H15 | 117.9° | 119.0° |
| C15 | C16 | H16 | 120.5° | 120.2° |
| C16 | C17 | C18 | 118.7° | 121.1° |
| C16 | C17 | C24 | 117.7° | 117.8° |
| C17 | C16 | H16 | 120.5° | 120.2° |
| C18 | C17 | C24 | 123.6° | 121.1° |
| C17 | C18 | C19 | 121.2° | 120.9° |
| C17 | C18 | C23 | 121.3° | 120.9° |
| C17 | C24 | C25 | 119.8° | 121.2° |
| C19 | C18 | C23 | 117.5° | 118.2° |
| C18 | C19 | C20 | 118.7° | 119.0° |
| C18 | C19 | H19 | 120.7° | 120.6° |
| C18 | C23 | C22 | 119.3° | 119.0° |
| C18 | C23 | H23 | 120.3° | 120.5° |
| C19 | C20 | N21 | 125.3° | 120.9° |
| C20 | C19 | H19 | 120.6° | 120.5° |
| C19 | C20 | H20 | 117.4° | 119.5° |
| C20 | N21 | C22 | 114.6° | 122.0° |
| N21 | C20 | H20 | 117.4° | 119.6° |
| N21 | C22 | C23 | 124.6° | 120.9° |
| N21 | C22 | H22 | 117.7° | 119.5° |
| C23 | C22 | H22 | 117.7° | 119.6° |
| C22 | C23 | H23 | 120.3° | 120.5° |
| C24 | C25 | H25 | 119.6° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C9 | H1 | 180.0° | 179.7° |
| C1 | N2 | N3 | C4 | 0.1° | 0.0° |
| N2 | C1 | C9 | C4 | 0.3° | 0.0° |
| N2 | C1 | C9 | C8 | 179.7° | 179.9° |
| C1 | N2 | N3 | HN3 | 179.8° | 179.9° |
| C9 | C1 | N2 | N3 | 0.3° | 0.0° |
| C1 | C9 | C4 | N3 | 0.2° | 0.0° |
| C1 | C9 | C4 | N5 | 179.8° | 180.0° |
| C1 | C9 | C4 | C8 | 179.3° | 179.9° |
| C1 | C9 | C8 | C7 | 179.8° | 180.0° |
| C1 | C9 | C8 | H8 | 0.2° | 0.0° |
| N2 | N3 | C4 | HN3 | 180.0° | 179.9° |
| N2 | N3 | C4 | N5 | 180.0° | 179.9° |
| N2 | N3 | C4 | C9 | 0.1° | 0.0° |
| N3 | N2 | C1 | H1 | 179.7° | 179.7° |
| N3 | C4 | N5 | C9 | 180.0° | 180.0° |
| N3 | C4 | N5 | C6 | 179.9° | 180.0° |
| N3 | C4 | C9 | C8 | 179.5° | 180.0° |
| C4 | N5 | C6 | C7 | 0.1° | 0.1° |
| N5 | C4 | C9 | C8 | 0.5° | 0.0° |
| N5 | C4 | N3 | HN3 | 0.0° | 0.0° |
| C4 | N5 | C6 | H6 | 179.9° | 180.0° |
| C9 | C4 | N5 | C6 | 0.1° | 0.1° |
| C4 | C9 | C8 | C7 | 0.6° | 0.0° |
| C4 | C9 | C1 | H1 | 179.7° | 179.7° |
| C9 | C4 | N3 | HN3 | 180.0° | 179.9° |
| C4 | C9 | C8 | H8 | 179.5° | 179.9° |
| N5 | C6 | C7 | H6 | 180.0° | 179.9° |
| N5 | C6 | C7 | C8 | 0.1° | 0.1° |
| N5 | C6 | C7 | C10 | 178.1° | 179.9° |
| C6 | C7 | C8 | C10 | 178.1° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C10 | C11 | 48.3° | 180.0° |
| C6 | C7 | C10 | C25 | 134.4° | 0.3° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C10 | C11 | 129.8° | 0.0° |
| C8 | C7 | C10 | C25 | 47.5° | 179.7° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C10 | C7 | C8 | C9 | 178.4° | 180.0° |
| C7 | C10 | C11 | C25 | 177.4° | 179.7° |
| C7 | C10 | C11 | C12 | 176.7° | 180.0° |
| C7 | C10 | C25 | C24 | 177.2° | 179.8° |
| C10 | C7 | C6 | H6 | 1.9° | 0.0° |
| C10 | C7 | C8 | H8 | 1.6° | 0.0° |
| C7 | C10 | C11 | H11 | 3.3° | 0.0° |
| C7 | C10 | C25 | H25 | 2.8° | 0.1° |
| C8 | C9 | C1 | H1 | 0.3° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C25 | C24 | 0.1° | 0.5° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C11 | C10 | C25 | H25 | 179.9° | 179.8° |
| C25 | C10 | C11 | C12 | 0.7° | 0.3° |
| C10 | C25 | C24 | C13 | 0.9° | 0.5° |
| C10 | C25 | C24 | C17 | 179.8° | 179.7° |
| C10 | C25 | C24 | H25 | 180.0° | 179.7° |
| C25 | C10 | C11 | H11 | 179.3° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | N14 | 179.9° | 180.0° |
| C11 | C12 | C13 | C24 | 0.6° | 0.0° |
| C12 | C13 | N14 | C24 | 179.3° | 180.0° |
| C12 | C13 | N14 | C15 | 179.7° | 180.0° |
| C12 | C13 | C24 | C17 | 179.9° | 180.0° |
| C12 | C13 | C24 | C25 | 1.2° | 0.3° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C13 | N14 | C15 | C16 | 0.0° | 0.0° |
| N14 | C13 | C24 | C17 | 0.6° | 0.0° |
| N14 | C13 | C24 | C25 | 179.5° | 179.7° |
| N14 | C13 | C12 | H12 | 0.1° | 0.0° |
| C13 | N14 | C15 | H15 | 180.0° | 180.0° |
| C24 | C13 | N14 | C15 | 0.4° | 0.0° |
| C13 | C24 | C17 | C16 | 0.5° | 0.0° |
| C13 | C24 | C17 | C18 | 179.1° | 180.0° |
| C13 | C24 | C17 | C25 | 178.9° | 179.7° |
| C24 | C13 | C12 | H12 | 179.4° | 180.0° |
| C13 | C24 | C25 | H25 | 179.2° | 179.8° |
| N14 | C15 | C16 | H15 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 0.0° | 0.0° |
| N14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 178.9° | 180.0° |
| C15 | C16 | C17 | C24 | 0.2° | 0.0° |
| C16 | C17 | C18 | C24 | 178.6° | 180.0° |
| C16 | C17 | C18 | C19 | 51.0° | 49.9° |
| C16 | C17 | C18 | C23 | 127.2° | 129.7° |
| C16 | C17 | C24 | C25 | 179.4° | 179.7° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | C23 | 178.3° | 179.6° |
| C17 | C18 | C19 | C20 | 178.5° | 180.0° |
| C17 | C18 | C23 | C22 | 178.3° | 179.8° |
| C18 | C17 | C24 | C25 | 1.9° | 0.3° |
| C18 | C17 | C16 | H16 | 1.1° | 0.0° |
| C17 | C18 | C19 | H19 | 1.5° | 0.1° |
| C17 | C18 | C23 | H23 | 1.7° | 0.1° |
| C24 | C17 | C18 | C19 | 130.4° | 130.0° |
| C24 | C17 | C18 | C23 | 51.4° | 50.3° |
| C24 | C17 | C16 | H16 | 179.8° | 180.0° |
| C17 | C24 | C25 | H25 | 0.2° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 0.4° | 0.0° |
| C19 | C18 | C23 | C22 | 0.0° | 0.6° |
| C18 | C19 | C20 | H20 | 179.5° | 180.0° |
| C19 | C18 | C23 | H23 | 180.0° | 179.7° |
| C23 | C18 | C19 | C20 | 0.2° | 0.3° |
| C18 | C23 | C22 | N21 | 0.1° | 0.6° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C23 | C18 | C19 | H19 | 179.8° | 179.8° |
| C18 | C23 | C22 | H22 | 179.8° | 179.7° |
| C19 | C20 | N21 | H20 | 180.0° | 180.0° |
| C19 | C20 | N21 | C22 | 0.3° | 0.0° |
| C20 | N21 | C22 | C23 | 0.0° | 0.3° |
| N21 | C20 | C19 | H19 | 179.5° | 179.9° |
| C20 | N21 | C22 | H22 | 180.0° | 180.0° |
| N21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C22 | N21 | C20 | H20 | 179.6° | 180.0° |
| N21 | C22 | C23 | H23 | 179.9° | 179.8° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| H19 | C19 | C20 | H20 | 0.5° | 0.1° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
