IHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.37Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.48Å | |
| C2 | C8 | sing | 1.51Å | 1.45Å | |
| C5 | C9 | sing | 1.51Å | 1.44Å | |
| C4 | C10 | sing | 1.51Å | 1.48Å | |
| C9 | C11 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.51Å | 1.47Å | |
| C12 | N13 | sing | 1.36Å | 1.44Å | |
| N13 | C14 | sing | 1.47Å | 1.40Å | |
| C14 | C15 | sing | 1.54Å | 1.40Å | |
| C12 | N16 | doub | 1.28Å | 1.35Å | |
| C15 | N16 | sing | 1.47Å | 1.40Å | |
| N13 | C17 | sing | 1.46Å | 1.42Å | |
| C15 | C18 | sing | 1.51Å | 1.41Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.08Å | 1.08Å | |
| C20 | H42 | sing | 1.08Å | 1.08Å | |
| C21 | H43 | sing | 1.08Å | 1.08Å | |
| C22 | H44 | sing | 1.08Å | 1.08Å | |
| C23 | H45 | sing | 1.08Å | 1.08Å | |
| C7 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H24 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C8 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 121.8° | 120.0° |
| C2 | C1 | N6 | 121.0° | 120.0° |
| C2 | C1 | C7 | 119.3° | 120.0° |
| C1 | C2 | C8 | 121.1° | 120.0° |
| C2 | N3 | C4 | 116.4° | 120.0° |
| N3 | C2 | C8 | 116.9° | 120.0° |
| N3 | C4 | C5 | 122.2° | 120.0° |
| N3 | C4 | C10 | 118.5° | 120.0° |
| C4 | C5 | N6 | 121.5° | 120.0° |
| C4 | C5 | C9 | 117.9° | 120.0° |
| C5 | C4 | C10 | 119.2° | 120.0° |
| C1 | N6 | C5 | 116.9° | 120.1° |
| N6 | C1 | C7 | 119.7° | 120.0° |
| N6 | C5 | C9 | 120.3° | 120.0° |
| C1 | C7 | H25 | 109.5° | 109.5° |
| C1 | C7 | H26 | 109.5° | 109.5° |
| C1 | C7 | H24 | 109.5° | 109.5° |
| C2 | C8 | H28 | 109.5° | 109.4° |
| C2 | C8 | H27 | 109.4° | 109.5° |
| C2 | C8 | H29 | 109.5° | 109.5° |
| C5 | C9 | C11 | 115.5° | 109.5° |
| C5 | C9 | H31 | 107.9° | 109.4° |
| C5 | C9 | H30 | 107.9° | 109.4° |
| C4 | C10 | H33 | 109.5° | 109.4° |
| C4 | C10 | H32 | 109.4° | 109.4° |
| C4 | C10 | H34 | 109.5° | 109.5° |
| C9 | C11 | C12 | 114.2° | 109.4° |
| C9 | C11 | H35 | 108.3° | 109.5° |
| C9 | C11 | H36 | 108.3° | 109.5° |
| C11 | C9 | H31 | 108.0° | 109.5° |
| C11 | C9 | H30 | 107.9° | 109.5° |
| C11 | C12 | N13 | 132.3° | 122.7° |
| C11 | C12 | N16 | 116.8° | 122.7° |
| C12 | C11 | H35 | 108.3° | 109.5° |
| C12 | C11 | H36 | 108.3° | 109.4° |
| C12 | N13 | C14 | 106.7° | 108.3° |
| N13 | C12 | N16 | 110.7° | 114.6° |
| C12 | N13 | C17 | 128.7° | 125.8° |
| N13 | C14 | C15 | 105.2° | 103.1° |
| C14 | N13 | C17 | 124.5° | 125.9° |
| N13 | C14 | H2 | 110.5° | 110.7° |
| N13 | C14 | H37 | 110.5° | 110.7° |
| C14 | C15 | N16 | 112.3° | 103.8° |
| C14 | C15 | C18 | 129.1° | 110.6° |
| C14 | C15 | H1 | 90.3° | 110.7° |
| C15 | C14 | H2 | 110.5° | 110.7° |
| C15 | C14 | H37 | 110.5° | 110.7° |
| C12 | N16 | C15 | 105.0° | 110.2° |
| N16 | C15 | C18 | 118.6° | 110.5° |
| N16 | C15 | H1 | 90.3° | 110.6° |
| N13 | C17 | H39 | 109.5° | 109.5° |
| N13 | C17 | H38 | 109.4° | 109.5° |
| N13 | C17 | H40 | 109.5° | 109.5° |
| C15 | C18 | C19 | 118.9° | 120.0° |
| C15 | C18 | C23 | 120.5° | 120.0° |
| C18 | C15 | H1 | 90.3° | 110.5° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C19 | C18 | C23 | 120.5° | 120.0° |
| C18 | C19 | H41 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C20 | C19 | H41 | 119.9° | 120.0° |
| C19 | C20 | H42 | 119.9° | 120.0° |
| C20 | C21 | C22 | 119.0° | 120.0° |
| C21 | C20 | H42 | 119.9° | 120.0° |
| C20 | C21 | H43 | 120.5° | 120.0° |
| C21 | C22 | C23 | 122.3° | 120.0° |
| C22 | C21 | H43 | 120.5° | 120.0° |
| C21 | C22 | H44 | 118.8° | 120.0° |
| C18 | C23 | C22 | 117.8° | 120.0° |
| C18 | C23 | H45 | 121.1° | 120.0° |
| C23 | C22 | H44 | 118.8° | 120.0° |
| C22 | C23 | H45 | 121.1° | 120.0° |
| H33 | C10 | H32 | 109.5° | 109.5° |
| H33 | C10 | H34 | 109.5° | 109.5° |
| H32 | C10 | H34 | 109.5° | 109.5° |
| H35 | C11 | H36 | 109.5° | 109.4° |
| H39 | C17 | H38 | 109.5° | 109.5° |
| H39 | C17 | H40 | 109.5° | 109.5° |
| H38 | C17 | H40 | 109.5° | 109.4° |
| H25 | C7 | H26 | 109.5° | 109.4° |
| H25 | C7 | H24 | 109.4° | 109.5° |
| H26 | C7 | H24 | 109.5° | 109.5° |
| H28 | C8 | H27 | 109.5° | 109.5° |
| H28 | C8 | H29 | 109.4° | 109.5° |
| H27 | C8 | H29 | 109.5° | 109.6° |
| H31 | C9 | H30 | 109.5° | 109.5° |
| H2 | C14 | H37 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C8 | 174.8° | 179.9° |
| C1 | C2 | N3 | C4 | 2.3° | 0.1° |
| C2 | C1 | N6 | C7 | 179.4° | 179.7° |
| C2 | C1 | N6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C7 | H25 | 179.4° | 90.0° |
| C2 | C1 | C7 | H26 | 60.6° | 150.0° |
| C2 | C1 | C7 | H24 | 59.4° | 30.0° |
| C1 | C2 | C8 | H28 | 174.9° | 90.0° |
| C1 | C2 | C8 | H27 | 65.1° | 150.0° |
| C1 | C2 | C8 | H29 | 54.9° | 29.9° |
| C2 | N3 | C4 | C5 | 1.1° | 0.1° |
| N3 | C2 | C1 | N6 | 3.2° | 0.0° |
| N3 | C2 | C1 | C7 | 177.4° | 179.8° |
| C2 | N3 | C4 | C10 | 178.5° | 180.0° |
| N3 | C2 | C8 | H28 | 0.0° | 90.1° |
| N3 | C2 | C8 | H27 | 120.0° | 29.9° |
| N3 | C2 | C8 | H29 | 120.0° | 150.0° |
| N3 | C4 | C5 | C10 | 177.4° | 179.9° |
| N3 | C4 | C5 | N6 | 3.8° | 0.0° |
| C4 | N3 | C2 | C8 | 177.1° | 180.0° |
| N3 | C4 | C5 | C9 | 177.4° | 180.0° |
| N3 | C4 | C10 | H33 | 0.0° | 90.0° |
| N3 | C4 | C10 | H32 | 120.0° | 150.0° |
| N3 | C4 | C10 | H34 | 120.0° | 30.0° |
| C4 | C5 | N6 | C1 | 2.7° | 0.0° |
| C4 | C5 | N6 | C9 | 173.4° | 180.0° |
| C4 | C5 | C9 | C11 | 120.4° | 90.0° |
| C5 | C4 | C10 | H33 | 177.5° | 90.0° |
| C5 | C4 | C10 | H32 | 62.5° | 30.0° |
| C5 | C4 | C10 | H34 | 57.4° | 150.0° |
| C4 | C5 | C9 | H31 | 118.7° | 30.0° |
| C4 | C5 | C9 | H30 | 0.5° | 150.0° |
| N6 | C1 | C2 | C8 | 177.8° | 179.9° |
| C1 | N6 | C5 | C9 | 176.2° | 180.0° |
| N6 | C1 | C7 | H25 | 0.0° | 90.3° |
| N6 | C1 | C7 | H26 | 120.0° | 29.7° |
| N6 | C1 | C7 | H24 | 120.0° | 149.8° |
| C5 | N6 | C1 | C7 | 180.0° | 179.7° |
| N6 | C5 | C4 | C10 | 178.9° | 180.0° |
| N6 | C5 | C9 | C11 | 53.3° | 90.0° |
| N6 | C5 | C9 | H31 | 67.6° | 150.0° |
| N6 | C5 | C9 | H30 | 174.1° | 30.0° |
| C7 | C1 | C2 | C8 | 2.8° | 0.4° |
| C1 | C7 | H25 | H26 | 120.0° | 120.0° |
| C1 | C7 | H25 | H24 | 120.0° | 120.0° |
| C1 | C7 | H26 | H24 | 120.0° | 120.0° |
| C2 | C8 | H28 | H27 | 120.0° | 120.0° |
| C2 | C8 | H28 | H29 | 120.0° | 119.9° |
| C2 | C8 | H27 | H29 | 120.0° | 120.1° |
| C9 | C5 | C4 | C10 | 5.3° | 0.0° |
| C5 | C9 | C11 | H31 | 120.9° | 119.9° |
| C5 | C9 | C11 | H30 | 120.9° | 119.9° |
| C5 | C9 | C11 | C12 | 168.7° | 180.0° |
| C5 | C9 | C11 | H35 | 48.0° | 60.0° |
| C5 | C9 | C11 | H36 | 70.6° | 60.0° |
| C5 | C9 | H31 | H30 | 117.3° | 119.9° |
| C4 | C10 | H33 | H32 | 120.0° | 119.9° |
| C4 | C10 | H33 | H34 | 120.0° | 120.0° |
| C4 | C10 | H32 | H34 | 120.0° | 120.0° |
| C9 | C11 | C12 | H35 | 120.7° | 120.0° |
| C9 | C11 | C12 | H36 | 120.7° | 120.0° |
| C9 | C11 | C12 | N13 | 85.7° | 180.0° |
| C9 | C11 | C12 | N16 | 89.3° | 0.0° |
| C9 | C11 | H35 | H36 | 117.8° | 120.0° |
| C11 | C9 | H31 | H30 | 117.3° | 120.1° |
| C11 | C12 | N13 | N16 | 175.2° | 180.0° |
| C11 | C12 | N13 | C14 | 177.3° | 180.0° |
| C11 | C12 | N16 | C15 | 177.8° | 180.0° |
| C11 | C12 | N13 | C17 | 0.9° | 0.0° |
| C12 | C11 | H35 | H36 | 117.8° | 120.0° |
| C12 | C11 | C9 | H31 | 70.4° | 60.1° |
| C12 | C11 | C9 | H30 | 47.9° | 60.0° |
| C12 | N13 | C14 | C17 | 178.3° | 180.0° |
| C12 | N13 | C14 | C15 | 1.5° | 0.0° |
| N13 | C12 | N16 | C15 | 1.7° | 0.0° |
| N13 | C12 | C11 | H35 | 35.0° | 60.0° |
| N13 | C12 | C11 | H36 | 153.6° | 60.0° |
| C12 | N13 | C17 | H39 | 180.0° | 0.0° |
| C12 | N13 | C17 | H38 | 60.0° | 120.1° |
| C12 | N13 | C17 | H40 | 60.0° | 120.0° |
| C12 | N13 | C14 | H2 | 120.8° | 118.4° |
| C12 | N13 | C14 | H37 | 117.8° | 118.4° |
| N13 | C14 | C15 | H2 | 119.3° | 118.4° |
| N13 | C14 | C15 | H37 | 119.3° | 118.4° |
| C14 | N13 | C12 | N16 | 2.1° | 0.0° |
| N13 | C14 | C15 | N16 | 0.5° | 0.0° |
| N13 | C14 | C15 | C18 | 178.3° | 118.6° |
| N13 | C14 | C15 | H1 | 91.0° | 118.7° |
| C14 | N13 | C17 | H39 | 2.0° | 180.0° |
| C14 | N13 | C17 | H38 | 118.0° | 60.0° |
| C14 | N13 | C17 | H40 | 122.0° | 59.9° |
| N13 | C14 | H2 | H37 | 122.0° | 123.2° |
| C14 | C15 | N16 | C12 | 0.8° | 0.0° |
| C14 | C15 | N16 | C18 | 178.9° | 118.6° |
| C14 | C15 | N16 | H1 | 90.5° | 118.7° |
| C15 | C14 | N13 | C17 | 176.9° | 179.9° |
| C14 | C15 | C18 | H1 | 90.7° | 122.9° |
| C14 | C15 | C18 | C19 | 173.7° | 104.1° |
| C14 | C15 | C18 | C23 | 5.0° | 76.1° |
| C15 | C14 | H2 | H37 | 122.0° | 123.1° |
| N16 | C12 | N13 | C17 | 176.2° | 179.9° |
| C12 | N16 | C15 | C18 | 179.7° | 118.6° |
| N16 | C12 | C11 | H35 | 150.0° | 120.0° |
| N16 | C12 | C11 | H36 | 31.4° | 120.0° |
| C12 | N16 | C15 | H1 | 89.7° | 118.7° |
| N16 | C15 | C18 | H1 | 90.6° | 122.7° |
| N16 | C15 | C18 | C19 | 4.9° | 141.5° |
| N16 | C15 | C18 | C23 | 176.3° | 38.3° |
| N16 | C15 | C14 | H2 | 119.8° | 118.4° |
| N16 | C15 | C14 | H37 | 118.8° | 118.4° |
| N13 | C17 | H39 | H38 | 120.0° | 120.0° |
| N13 | C17 | H39 | H40 | 120.0° | 120.0° |
| N13 | C17 | H38 | H40 | 120.0° | 120.0° |
| C17 | N13 | C14 | H2 | 57.5° | 61.6° |
| C17 | N13 | C14 | H37 | 63.8° | 61.5° |
| C15 | C18 | C19 | C23 | 178.8° | 179.8° |
| C15 | C18 | C19 | C20 | 179.7° | 180.0° |
| C15 | C18 | C23 | C22 | 179.9° | 179.8° |
| C15 | C18 | C19 | H41 | 0.3° | 0.0° |
| C15 | C18 | C23 | H45 | 0.0° | 0.1° |
| C18 | C15 | C14 | H2 | 59.0° | 123.0° |
| C18 | C15 | C14 | H37 | 62.4° | 0.1° |
| C18 | C19 | C20 | H41 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.9° | 0.0° |
| C19 | C18 | C23 | C22 | 1.2° | 0.5° |
| C19 | C18 | C15 | H1 | 95.5° | 18.8° |
| C18 | C19 | C20 | H42 | 179.1° | 180.0° |
| C19 | C18 | C23 | H45 | 178.8° | 179.7° |
| C19 | C20 | C21 | H42 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.3° | 0.0° |
| C20 | C19 | C18 | C23 | 0.9° | 0.3° |
| C19 | C20 | C21 | H43 | 178.8° | 180.0° |
| C20 | C21 | C22 | H43 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.6° | 0.2° |
| C21 | C20 | C19 | H41 | 179.1° | 180.0° |
| C20 | C21 | C22 | H44 | 178.4° | 180.0° |
| C21 | C22 | C23 | C18 | 1.6° | 0.4° |
| C21 | C22 | C23 | H44 | 180.0° | 179.8° |
| C22 | C21 | C20 | H42 | 178.7° | 180.0° |
| C21 | C22 | C23 | H45 | 178.4° | 179.7° |
| C18 | C23 | C22 | H45 | 180.0° | 179.8° |
| C23 | C18 | C15 | H1 | 85.7° | 161.0° |
| C23 | C18 | C19 | H41 | 179.1° | 179.7° |
| C18 | C23 | C22 | H44 | 178.4° | 179.7° |
| C23 | C22 | C21 | H43 | 178.4° | 179.8° |
| H33 | C10 | H32 | H34 | 120.0° | 120.1° |
| H35 | C11 | C9 | H31 | 168.9° | 60.0° |
| H35 | C11 | C9 | H30 | 72.8° | 179.9° |
| H36 | C11 | C9 | H31 | 50.3° | 180.0° |
| H36 | C11 | C9 | H30 | 168.6° | 59.9° |
| H1 | C15 | C14 | H2 | 149.7° | 0.2° |
| H1 | C15 | C14 | H37 | 28.3° | 122.9° |
| H39 | C17 | H38 | H40 | 120.0° | 120.0° |
| H41 | C19 | C20 | H42 | 0.9° | 0.0° |
| H42 | C20 | C21 | H43 | 1.2° | 0.0° |
| H43 | C21 | C22 | H44 | 1.6° | 0.0° |
| H44 | C22 | C23 | H45 | 1.6° | 0.1° |
| H25 | C7 | H26 | H24 | 120.0° | 120.0° |
| H28 | C8 | H27 | H29 | 119.9° | 120.0° |
