T27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.38Å | 1.44Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.38Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C21 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | N1 | sing | 1.39Å | 1.42Å | |
| N1 | C11 | sing | 1.39Å | 1.41Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | N4 | sing | 1.39Å | 1.40Å | |
| N4 | C16 | sing | 1.39Å | 1.42Å | |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C19 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| N5 | C19 | trip | 1.14Å | 1.17Å | |
| C20 | C21 | doub | 1.35Å | 1.33Å | |
| C20 | C22 | sing | 1.43Å | 1.42Å | |
| N6 | C22 | trip | 1.14Å | 1.16Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C7 | 122.5° | 120.0° |
| C6 | C1 | C2 | 119.3° | 120.0° |
| C1 | C6 | C5 | 118.9° | 120.3° |
| C1 | C6 | N1 | 121.6° | 119.9° |
| C7 | C1 | C2 | 118.1° | 120.0° |
| C1 | C7 | H7 | 109.5° | 109.5° |
| C1 | C7 | H7A | 109.5° | 109.5° |
| C1 | C7 | H7B | 109.4° | 109.5° |
| C1 | C2 | C3 | 121.1° | 119.9° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C9 | N2 | C12 | 117.2° | 120.9° |
| N2 | C9 | C10 | 123.3° | 119.3° |
| N2 | C9 | H9 | 118.3° | 120.4° |
| N2 | C12 | N3 | 122.3° | 121.7° |
| N2 | C12 | N4 | 117.2° | 119.2° |
| C4 | C3 | C2 | 118.8° | 119.8° |
| C4 | C3 | C21 | 120.1° | 120.1° |
| C3 | C4 | C5 | 122.1° | 119.9° |
| C3 | C4 | H4 | 119.0° | 120.1° |
| C2 | C3 | C21 | 121.1° | 120.1° |
| C3 | C2 | H2 | 119.5° | 120.1° |
| C3 | C21 | C20 | 125.3° | 120.0° |
| C3 | C21 | H21 | 117.3° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C4 | C5 | C8 | 117.1° | 120.0° |
| C5 | C4 | H4 | 119.0° | 120.0° |
| C6 | C5 | C8 | 123.1° | 120.0° |
| C5 | C6 | N1 | 119.5° | 119.9° |
| C5 | C8 | H8 | 109.5° | 109.5° |
| C5 | C8 | H8A | 109.5° | 109.5° |
| C5 | C8 | H8B | 109.5° | 109.5° |
| C6 | N1 | C11 | 122.1° | 119.9° |
| C6 | N1 | HN1 | 118.9° | 120.0° |
| N1 | C11 | C10 | 121.3° | 120.5° |
| N1 | C11 | N3 | 116.6° | 120.5° |
| C11 | N1 | HN1 | 118.9° | 120.0° |
| C9 | C10 | C11 | 114.7° | 118.5° |
| C10 | C9 | H9 | 118.4° | 120.3° |
| C9 | C10 | H10 | 122.7° | 120.7° |
| C10 | C11 | N3 | 122.1° | 119.0° |
| C11 | C10 | H10 | 122.7° | 120.8° |
| C11 | N3 | C12 | 120.5° | 120.6° |
| N3 | C12 | N4 | 120.5° | 119.2° |
| C12 | N4 | C16 | 134.5° | 120.0° |
| C12 | N4 | HN4 | 112.7° | 120.0° |
| N4 | C16 | C15 | 122.9° | 119.9° |
| N4 | C16 | C17 | 119.9° | 119.9° |
| C16 | N4 | HN4 | 112.7° | 120.0° |
| C14 | C13 | C18 | 119.5° | 119.9° |
| C14 | C13 | C19 | 119.9° | 120.1° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C13 | C14 | H14 | 119.7° | 120.1° |
| C18 | C13 | C19 | 120.7° | 120.1° |
| C13 | C18 | C17 | 119.7° | 120.0° |
| C13 | C18 | H18 | 120.1° | 120.0° |
| C13 | C19 | N5 | 179.4° | 180.0° |
| C14 | C15 | C16 | 121.4° | 120.1° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | H15 | 119.3° | 119.9° |
| C15 | C16 | C17 | 117.2° | 120.2° |
| C16 | C15 | H15 | 119.3° | 120.0° |
| C16 | C17 | C18 | 121.6° | 120.0° |
| C16 | C17 | H17 | 119.2° | 119.9° |
| C18 | C17 | H17 | 119.2° | 120.0° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C21 | C20 | C22 | 121.3° | 120.0° |
| C21 | C20 | H20 | 119.3° | 120.0° |
| C20 | C21 | H21 | 117.3° | 120.0° |
| C20 | C22 | N6 | 179.3° | 180.0° |
| C22 | C20 | H20 | 119.3° | 120.0° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.4° |
| H8A | C8 | H8B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C7 | C2 | 178.3° | 179.7° |
| C6 | C1 | C2 | C3 | 1.3° | 0.1° |
| C1 | C6 | C5 | C4 | 1.8° | 0.6° |
| C1 | C6 | C5 | N1 | 179.0° | 180.0° |
| C1 | C6 | C5 | C8 | 179.8° | 180.0° |
| C1 | C6 | N1 | C11 | 97.0° | 97.5° |
| C6 | C1 | C7 | H7 | 89.1° | 90.0° |
| C6 | C1 | C7 | H7A | 150.9° | 150.0° |
| C6 | C1 | C7 | H7B | 30.9° | 30.0° |
| C6 | C1 | C2 | H2 | 178.7° | 180.0° |
| C1 | C6 | N1 | HN1 | 83.0° | 82.6° |
| C7 | C1 | C2 | C3 | 179.6° | 179.7° |
| C7 | C1 | C6 | C5 | 179.9° | 180.0° |
| C7 | C1 | C6 | N1 | 0.9° | 0.0° |
| C1 | C7 | H7 | H7A | 120.0° | 120.1° |
| C1 | C7 | H7 | H7B | 120.0° | 120.0° |
| C1 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | C1 | C2 | H2 | 0.4° | 0.3° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C21 | 179.8° | 179.7° |
| C2 | C1 | C6 | C5 | 1.8° | 0.3° |
| C2 | C1 | C6 | N1 | 179.2° | 179.7° |
| C2 | C1 | C7 | H7 | 89.2° | 89.7° |
| C2 | C1 | C7 | H7A | 30.8° | 30.3° |
| C2 | C1 | C7 | H7B | 150.8° | 150.3° |
| N2 | C9 | C10 | H9 | 180.0° | 179.9° |
| N2 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | N2 | C12 | N3 | 0.5° | 0.0° |
| C9 | N2 | C12 | N4 | 179.8° | 180.0° |
| N2 | C9 | C10 | H10 | 179.7° | 180.0° |
| C12 | N2 | C9 | C10 | 0.4° | 0.1° |
| N2 | C12 | N3 | C11 | 0.5° | 0.0° |
| N2 | C12 | N3 | N4 | 179.3° | 179.9° |
| N2 | C12 | N4 | C16 | 168.7° | 5.5° |
| C12 | N2 | C9 | H9 | 179.6° | 180.0° |
| N2 | C12 | N4 | HN4 | 11.3° | 174.4° |
| C4 | C3 | C2 | C21 | 179.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.3° | 0.5° |
| C3 | C4 | C5 | C8 | 179.8° | 180.0° |
| C4 | C3 | C21 | C20 | 131.4° | 179.9° |
| C4 | C3 | C2 | H2 | 179.3° | 179.9° |
| C4 | C3 | C21 | H21 | 48.6° | 0.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.2° |
| C2 | C3 | C21 | C20 | 49.6° | 0.3° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C2 | C3 | C21 | H21 | 130.4° | 179.7° |
| C21 | C3 | C4 | C5 | 179.8° | 180.0° |
| C3 | C21 | C20 | H21 | 180.0° | 179.9° |
| C3 | C21 | C20 | C22 | 179.4° | 180.0° |
| C21 | C3 | C4 | H4 | 0.2° | 0.3° |
| C21 | C3 | C2 | H2 | 0.2° | 0.3° |
| C3 | C21 | C20 | H20 | 0.6° | 0.1° |
| C4 | C5 | C6 | C8 | 178.4° | 179.4° |
| C4 | C5 | C6 | N1 | 179.2° | 179.5° |
| C4 | C5 | C8 | H8 | 89.3° | 93.0° |
| C4 | C5 | C8 | H8A | 150.7° | 147.0° |
| C4 | C5 | C8 | H8B | 30.7° | 26.9° |
| C5 | C6 | N1 | C11 | 84.0° | 82.6° |
| C6 | C5 | C4 | H4 | 178.7° | 179.7° |
| C6 | C5 | C8 | H8 | 89.1° | 86.4° |
| C6 | C5 | C8 | H8A | 30.9° | 33.6° |
| C6 | C5 | C8 | H8B | 150.8° | 153.6° |
| C5 | C6 | N1 | HN1 | 96.0° | 97.4° |
| C8 | C5 | C6 | N1 | 0.8° | 0.0° |
| C8 | C5 | C4 | H4 | 0.2° | 0.3° |
| C5 | C8 | H8 | H8A | 120.0° | 120.0° |
| C5 | C8 | H8 | H8B | 120.0° | 120.0° |
| C5 | C8 | H8A | H8B | 120.0° | 120.0° |
| C6 | N1 | C11 | HN1 | 180.0° | 180.0° |
| C6 | N1 | C11 | C10 | 168.0° | 2.2° |
| C6 | N1 | C11 | N3 | 11.5° | 177.7° |
| N1 | C11 | C10 | C9 | 179.7° | 180.0° |
| N1 | C11 | C10 | N3 | 179.5° | 179.9° |
| N1 | C11 | N3 | C12 | 179.8° | 180.0° |
| N1 | C11 | C10 | H10 | 0.3° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N3 | 0.2° | 0.0° |
| C10 | C11 | N3 | C12 | 0.3° | 0.0° |
| C10 | C11 | N1 | HN1 | 12.0° | 177.8° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C11 | N3 | C12 | N4 | 179.8° | 180.0° |
| N3 | C11 | N1 | HN1 | 168.5° | 2.3° |
| N3 | C11 | C10 | H10 | 179.8° | 180.0° |
| N3 | C12 | N4 | C16 | 12.0° | 174.4° |
| N3 | C12 | N4 | HN4 | 168.0° | 5.7° |
| C12 | N4 | C16 | HN4 | 180.0° | 179.9° |
| C12 | N4 | C16 | C15 | 163.8° | 33.4° |
| C12 | N4 | C16 | C17 | 16.1° | 146.7° |
| N4 | C16 | C15 | C14 | 179.9° | 179.9° |
| N4 | C16 | C15 | C17 | 180.0° | 179.9° |
| N4 | C16 | C17 | C18 | 180.0° | 179.9° |
| N4 | C16 | C15 | H15 | 0.1° | 0.1° |
| N4 | C16 | C17 | H17 | 0.1° | 0.0° |
| C14 | C13 | C18 | C19 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.0° |
| C14 | C13 | C19 | N5 | 45.1° | 59.1° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C18 | H18 | 179.4° | 180.0° |
| C18 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C19 | N5 | 134.9° | 120.7° |
| C18 | C13 | C14 | H14 | 179.6° | 180.0° |
| C13 | C18 | C17 | H17 | 179.7° | 179.9° |
| C19 | C13 | C14 | C15 | 179.5° | 179.7° |
| C19 | C13 | C18 | C17 | 179.4° | 179.7° |
| C19 | C13 | C14 | H14 | 0.5° | 0.3° |
| C19 | C13 | C18 | H18 | 0.6° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | N4 | HN4 | 16.2° | 146.7° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | N4 | HN4 | 163.8° | 33.2° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| C21 | C20 | C22 | H20 | 180.0° | 179.9° |
| C21 | C20 | C22 | N6 | 113.2° | 59.5° |
| C22 | C20 | C21 | H21 | 0.6° | 0.1° |
| N6 | C22 | C20 | H20 | 66.8° | 120.6° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.1° |
| H20 | C20 | C21 | H21 | 179.4° | 180.0° |
