IHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C2 | sing | 1.51Å | 1.45Å | |
| C7 | C1 | sing | 1.51Å | 1.48Å | |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.37Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.48Å | |
| C5 | C9 | sing | 1.51Å | 1.44Å | |
| C11 | C9 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.51Å | 1.47Å | |
| C17 | N13 | sing | 1.46Å | 1.42Å | |
| C12 | N13 | sing | 1.35Å | 1.44Å | Aromatic |
| C12 | N16 | doub | 1.30Å | 1.35Å | Aromatic |
| N13 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| N16 | C15 | sing | 1.35Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.41Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C2 | C1 | 121.1° | 120.0° |
| C8 | C2 | N3 | 116.9° | 120.0° |
| C2 | C8 | H17 | 109.5° | 109.4° |
| C2 | C8 | H18 | 109.4° | 109.5° |
| C2 | C8 | H19 | 109.5° | 109.5° |
| C7 | C1 | C2 | 119.3° | 120.0° |
| C7 | C1 | N6 | 119.7° | 120.0° |
| C1 | C7 | H14 | 109.5° | 109.5° |
| C1 | C7 | H15 | 109.5° | 109.5° |
| C1 | C7 | H16 | 109.5° | 109.5° |
| C1 | C2 | N3 | 121.8° | 120.0° |
| C2 | C1 | N6 | 121.0° | 120.0° |
| C2 | N3 | C4 | 116.4° | 120.0° |
| C1 | N6 | C5 | 116.9° | 120.0° |
| N3 | C4 | C5 | 122.2° | 120.0° |
| N3 | C4 | C10 | 118.5° | 120.0° |
| N6 | C5 | C4 | 121.5° | 120.0° |
| N6 | C5 | C9 | 120.3° | 119.9° |
| C5 | C4 | C10 | 119.2° | 120.0° |
| C4 | C5 | C9 | 117.9° | 120.0° |
| C4 | C10 | H1 | 109.5° | 109.5° |
| C4 | C10 | H2 | 109.4° | 109.5° |
| C4 | C10 | H3 | 109.5° | 109.5° |
| C5 | C9 | C11 | 115.5° | 109.5° |
| C5 | C9 | H20 | 107.9° | 109.4° |
| C5 | C9 | H21 | 107.9° | 109.5° |
| C9 | C11 | C12 | 114.2° | 109.5° |
| C9 | C11 | H4 | 108.3° | 109.5° |
| C9 | C11 | H5 | 108.3° | 109.4° |
| C11 | C9 | H20 | 108.0° | 109.4° |
| C11 | C9 | H21 | 107.9° | 109.5° |
| C11 | C12 | N13 | 132.3° | 125.5° |
| C11 | C12 | N16 | 116.8° | 125.5° |
| C12 | C11 | H4 | 108.3° | 109.5° |
| C12 | C11 | H5 | 108.3° | 109.5° |
| C17 | N13 | C12 | 128.7° | 126.3° |
| C17 | N13 | C14 | 124.5° | 126.3° |
| N13 | C17 | H6 | 109.5° | 109.4° |
| N13 | C17 | H7 | 109.4° | 109.5° |
| N13 | C17 | H8 | 109.5° | 109.5° |
| N13 | C12 | N16 | 110.7° | 109.0° |
| C12 | N13 | C14 | 106.7° | 107.4° |
| C12 | N16 | C15 | 105.0° | 109.2° |
| N13 | C14 | C15 | 105.2° | 106.7° |
| N13 | C14 | H22 | 127.4° | 126.6° |
| N16 | C15 | C14 | 112.3° | 107.7° |
| N16 | C15 | C18 | 118.6° | 126.2° |
| C14 | C15 | C18 | 129.1° | 126.1° |
| C15 | C14 | H22 | 127.4° | 126.7° |
| C15 | C18 | C19 | 118.9° | 120.1° |
| C15 | C18 | C23 | 120.5° | 120.2° |
| C19 | C18 | C23 | 120.5° | 119.7° |
| C18 | C19 | C20 | 120.2° | 119.9° |
| C18 | C19 | H9 | 119.9° | 120.1° |
| C18 | C23 | C22 | 117.8° | 119.9° |
| C18 | C23 | H13 | 121.1° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.1° |
| C20 | C19 | H9 | 119.9° | 120.1° |
| C19 | C20 | H10 | 119.9° | 119.9° |
| C23 | C22 | C21 | 122.3° | 120.1° |
| C23 | C22 | H12 | 118.8° | 120.0° |
| C22 | C23 | H13 | 121.1° | 120.1° |
| C20 | C21 | C22 | 119.0° | 120.2° |
| C21 | C20 | H10 | 119.9° | 119.9° |
| C20 | C21 | H11 | 120.5° | 119.9° |
| C22 | C21 | H11 | 120.5° | 119.9° |
| C21 | C22 | H12 | 118.8° | 119.9° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H14 | C7 | H16 | 109.4° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.4° |
| H17 | C8 | H18 | 109.5° | 109.5° |
| H17 | C8 | H19 | 109.4° | 109.5° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C2 | C1 | C7 | 2.8° | 0.4° |
| C8 | C2 | C1 | N3 | 174.6° | 179.9° |
| C8 | C2 | C1 | N6 | 177.8° | 180.0° |
| C8 | C2 | N3 | C4 | 177.1° | 180.0° |
| C2 | C8 | H17 | H18 | 120.0° | 120.0° |
| C2 | C8 | H17 | H19 | 120.0° | 120.0° |
| C2 | C8 | H18 | H19 | 120.0° | 120.0° |
| C7 | C1 | C2 | N6 | 179.4° | 179.7° |
| C7 | C1 | C2 | N3 | 177.4° | 179.7° |
| C7 | C1 | N6 | C5 | 180.0° | 179.7° |
| C1 | C7 | H14 | H15 | 120.0° | 120.0° |
| C1 | C7 | H14 | H16 | 120.0° | 120.0° |
| C1 | C7 | H15 | H16 | 120.0° | 120.0° |
| C1 | C2 | N3 | C4 | 2.3° | 0.0° |
| C2 | C1 | N6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C7 | H14 | 179.4° | 89.7° |
| C2 | C1 | C7 | H15 | 60.6° | 30.3° |
| C2 | C1 | C7 | H16 | 59.4° | 150.3° |
| C1 | C2 | C8 | H17 | 174.9° | 90.0° |
| C1 | C2 | C8 | H18 | 65.1° | 150.0° |
| C1 | C2 | C8 | H19 | 54.9° | 29.9° |
| N3 | C2 | C1 | N6 | 3.2° | 0.0° |
| C2 | N3 | C4 | C5 | 1.1° | 0.0° |
| C2 | N3 | C4 | C10 | 178.5° | 180.0° |
| N3 | C2 | C8 | H17 | 0.0° | 90.0° |
| N3 | C2 | C8 | H18 | 120.0° | 30.0° |
| N3 | C2 | C8 | H19 | 120.0° | 150.0° |
| C1 | N6 | C5 | C4 | 2.7° | 0.0° |
| C1 | N6 | C5 | C9 | 176.2° | 180.0° |
| N6 | C1 | C7 | H14 | 0.0° | 90.0° |
| N6 | C1 | C7 | H15 | 120.0° | 150.0° |
| N6 | C1 | C7 | H16 | 120.0° | 30.0° |
| N3 | C4 | C5 | N6 | 3.8° | 0.0° |
| N3 | C4 | C5 | C10 | 177.4° | 179.9° |
| N3 | C4 | C5 | C9 | 177.4° | 180.0° |
| N3 | C4 | C10 | H1 | 0.0° | 90.0° |
| N3 | C4 | C10 | H2 | 120.0° | 150.0° |
| N3 | C4 | C10 | H3 | 120.0° | 30.0° |
| N6 | C5 | C4 | C9 | 173.6° | 180.0° |
| N6 | C5 | C4 | C10 | 178.9° | 180.0° |
| N6 | C5 | C9 | C11 | 53.3° | 90.0° |
| N6 | C5 | C9 | H20 | 67.6° | 150.0° |
| N6 | C5 | C9 | H21 | 174.1° | 30.0° |
| C4 | C5 | C9 | C11 | 120.4° | 89.9° |
| C5 | C4 | C10 | H1 | 177.5° | 90.1° |
| C5 | C4 | C10 | H2 | 62.5° | 29.9° |
| C5 | C4 | C10 | H3 | 57.4° | 150.0° |
| C4 | C5 | C9 | H20 | 118.7° | 30.0° |
| C4 | C5 | C9 | H21 | 0.5° | 150.0° |
| C10 | C4 | C5 | C9 | 5.3° | 0.1° |
| C4 | C10 | H1 | H2 | 120.0° | 120.0° |
| C4 | C10 | H1 | H3 | 120.0° | 120.0° |
| C4 | C10 | H2 | H3 | 120.0° | 120.1° |
| C5 | C9 | C11 | H20 | 120.9° | 119.9° |
| C5 | C9 | C11 | H21 | 120.9° | 120.1° |
| C5 | C9 | C11 | C12 | 168.7° | 180.0° |
| C5 | C9 | C11 | H4 | 48.0° | 59.9° |
| C5 | C9 | C11 | H5 | 70.6° | 60.1° |
| C5 | C9 | H20 | H21 | 117.3° | 120.0° |
| C9 | C11 | C12 | H4 | 120.7° | 120.0° |
| C9 | C11 | C12 | H5 | 120.7° | 120.0° |
| C9 | C11 | C12 | N13 | 85.7° | 90.0° |
| C9 | C11 | C12 | N16 | 89.3° | 90.0° |
| C9 | C11 | H4 | H5 | 117.8° | 120.0° |
| C11 | C9 | H20 | H21 | 117.3° | 120.0° |
| C11 | C12 | N13 | C17 | 0.9° | 0.1° |
| C11 | C12 | N13 | N16 | 175.2° | 179.9° |
| C11 | C12 | N13 | C14 | 177.3° | 180.0° |
| C11 | C12 | N16 | C15 | 177.8° | 179.8° |
| C12 | C11 | H4 | H5 | 117.8° | 120.0° |
| C12 | C11 | C9 | H20 | 70.4° | 60.0° |
| C12 | C11 | C9 | H21 | 47.9° | 60.0° |
| C17 | N13 | C12 | C14 | 178.3° | 180.0° |
| C17 | N13 | C12 | N16 | 176.2° | 180.0° |
| C17 | N13 | C14 | C15 | 176.9° | 179.8° |
| N13 | C17 | H6 | H7 | 120.0° | 120.1° |
| N13 | C17 | H6 | H8 | 120.0° | 119.9° |
| N13 | C17 | H7 | H8 | 120.0° | 120.0° |
| C17 | N13 | C14 | H22 | 3.1° | 0.1° |
| N13 | C12 | N16 | C15 | 1.7° | 0.1° |
| C12 | N13 | C14 | C15 | 1.5° | 0.2° |
| N13 | C12 | C11 | H4 | 35.0° | 30.0° |
| N13 | C12 | C11 | H5 | 153.6° | 150.0° |
| C12 | N13 | C17 | H6 | 180.0° | 90.0° |
| C12 | N13 | C17 | H7 | 60.0° | 150.0° |
| C12 | N13 | C17 | H8 | 60.0° | 29.9° |
| C12 | N13 | C14 | H22 | 178.5° | 179.9° |
| N16 | C12 | N13 | C14 | 2.1° | 0.0° |
| C12 | N16 | C15 | C14 | 0.8° | 0.2° |
| C12 | N16 | C15 | C18 | 179.7° | 179.9° |
| N16 | C12 | C11 | H4 | 150.0° | 149.9° |
| N16 | C12 | C11 | H5 | 31.4° | 29.9° |
| N13 | C14 | C15 | N16 | 0.5° | 0.3° |
| N13 | C14 | C15 | H22 | 180.0° | 179.9° |
| N13 | C14 | C15 | C18 | 178.3° | 179.9° |
| C14 | N13 | C17 | H6 | 2.0° | 90.1° |
| C14 | N13 | C17 | H7 | 118.0° | 30.0° |
| C14 | N13 | C17 | H8 | 122.0° | 150.0° |
| N16 | C15 | C14 | C18 | 178.8° | 179.7° |
| N16 | C15 | C18 | C19 | 4.9° | 0.4° |
| N16 | C15 | C18 | C23 | 176.3° | 179.4° |
| N16 | C15 | C14 | H22 | 179.5° | 179.8° |
| C14 | C15 | C18 | C19 | 173.7° | 180.0° |
| C14 | C15 | C18 | C23 | 5.0° | 0.2° |
| C15 | C18 | C19 | C23 | 178.8° | 179.8° |
| C15 | C18 | C19 | C20 | 179.7° | 180.0° |
| C15 | C18 | C23 | C22 | 179.9° | 179.7° |
| C15 | C18 | C19 | H9 | 0.3° | 0.1° |
| C15 | C18 | C23 | H13 | 0.0° | 0.0° |
| C18 | C15 | C14 | H22 | 1.7° | 0.1° |
| C18 | C19 | C20 | H9 | 180.0° | 179.9° |
| C19 | C18 | C23 | C22 | 1.2° | 0.5° |
| C18 | C19 | C20 | C21 | 0.9° | 0.1° |
| C18 | C19 | C20 | H10 | 179.1° | 180.0° |
| C19 | C18 | C23 | H13 | 178.8° | 179.8° |
| C23 | C18 | C19 | C20 | 0.9° | 0.2° |
| C18 | C23 | C22 | H13 | 180.0° | 179.7° |
| C18 | C23 | C22 | C21 | 1.6° | 0.6° |
| C23 | C18 | C19 | H9 | 179.1° | 179.7° |
| C18 | C23 | C22 | H12 | 178.4° | 179.7° |
| C19 | C20 | C21 | H10 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.3° | 0.0° |
| C19 | C20 | C21 | H11 | 178.8° | 180.0° |
| C23 | C22 | C21 | C20 | 1.6° | 0.3° |
| C23 | C22 | C21 | H12 | 180.0° | 179.8° |
| C23 | C22 | C21 | H11 | 178.4° | 179.7° |
| C20 | C21 | C22 | H11 | 180.0° | 179.9° |
| C21 | C20 | C19 | H9 | 179.1° | 180.0° |
| C20 | C21 | C22 | H12 | 178.4° | 180.0° |
| C22 | C21 | C20 | H10 | 178.7° | 180.0° |
| C21 | C22 | C23 | H13 | 178.4° | 179.8° |
| H1 | C10 | H2 | H3 | 120.0° | 119.9° |
| H4 | C11 | C9 | H20 | 168.9° | 60.0° |
| H4 | C11 | C9 | H21 | 72.8° | 180.0° |
| H5 | C11 | C9 | H20 | 50.3° | 180.0° |
| H5 | C11 | C9 | H21 | 168.6° | 60.0° |
| H6 | C17 | H7 | H8 | 120.0° | 119.9° |
| H9 | C19 | C20 | H10 | 0.9° | 0.0° |
| H10 | C20 | C21 | H11 | 1.2° | 0.1° |
| H11 | C21 | C22 | H12 | 1.6° | 0.1° |
| H12 | C22 | C23 | H13 | 1.6° | 0.0° |
| H14 | C7 | H15 | H16 | 120.0° | 120.0° |
| H17 | C8 | H18 | H19 | 119.9° | 120.0° |
