IVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.41Å | |
| C2 | C3 | sing | 1.54Å | 1.48Å | |
| C3 | C4 | sing | 1.55Å | 1.45Å | |
| N1 | C5 | sing | 1.48Å | 1.38Å | |
| C4 | C5 | sing | 1.55Å | 1.49Å | |
| C7 | N8 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.40Å | 1.38Å | |
| N8 | C9 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | N11 | sing | 1.34Å | 1.38Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.35Å | Aromatic |
| N11 | C12 | sing | 1.46Å | 1.45Å | |
| C7 | C13 | sing | 1.51Å | 1.51Å | |
| C6 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | N16 | sing | 1.33Å | 1.38Å | Aromatic |
| N16 | C17 | doub | 1.31Å | 1.37Å | Aromatic |
| C15 | C18 | doub | 1.35Å | 1.44Å | Aromatic |
| C18 | N19 | sing | 1.36Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.41Å | 1.45Å | Aromatic |
| N19 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
| C20 | N21 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | N22 | doub | 1.32Å | 1.37Å | Aromatic |
| N19 | N22 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C23 | sing | 1.51Å | 1.51Å | |
| C18 | C24 | sing | 1.51Å | 1.49Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C3 | H27 | sing | 1.09Å | 1.10Å | |
| C4 | H30 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.09Å | 1.10Å | |
| C5 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 102.9° | 107.2° |
| C2 | N1 | C5 | 114.4° | 108.6° |
| C2 | N1 | C9 | 122.9° | 111.0° |
| N1 | C2 | H26 | 111.1° | 109.9° |
| N1 | C2 | H25 | 111.1° | 109.9° |
| C2 | C3 | C4 | 106.2° | 103.0° |
| C3 | C2 | H26 | 111.1° | 109.9° |
| C3 | C2 | H25 | 111.1° | 109.9° |
| C2 | C3 | H28 | 110.3° | 110.7° |
| C2 | C3 | H27 | 110.3° | 110.7° |
| C3 | C4 | C5 | 105.3° | 101.6° |
| C4 | C3 | H28 | 110.3° | 110.7° |
| C4 | C3 | H27 | 110.3° | 110.7° |
| C3 | C4 | H30 | 110.5° | 111.0° |
| C3 | C4 | H29 | 110.5° | 111.0° |
| N1 | C5 | C4 | 104.6° | 104.8° |
| C5 | N1 | C9 | 120.8° | 111.0° |
| N1 | C5 | H31 | 110.7° | 110.4° |
| N1 | C5 | H32 | 110.7° | 110.3° |
| C5 | C4 | H30 | 110.5° | 111.0° |
| C5 | C4 | H29 | 110.5° | 111.0° |
| C4 | C5 | H31 | 110.7° | 110.3° |
| C4 | C5 | H32 | 110.7° | 110.4° |
| C7 | N8 | C9 | 104.7° | 109.7° |
| N8 | C7 | N11 | 109.1° | 108.2° |
| N8 | C7 | C13 | 124.4° | 125.9° |
| N1 | C9 | N8 | 124.9° | 125.6° |
| N1 | C9 | N10 | 122.6° | 125.6° |
| N8 | C9 | N10 | 112.4° | 108.8° |
| C9 | N10 | N11 | 106.6° | 106.7° |
| C7 | N11 | N10 | 107.1° | 106.5° |
| C7 | N11 | C12 | 125.0° | 126.7° |
| N11 | C7 | C13 | 126.5° | 125.9° |
| N10 | N11 | C12 | 127.8° | 126.8° |
| N11 | C12 | H34 | 109.5° | 109.5° |
| N11 | C12 | H33 | 109.5° | 109.5° |
| N11 | C12 | H35 | 109.4° | 109.5° |
| C7 | C13 | C14 | 108.3° | 109.4° |
| C7 | C13 | H36 | 109.8° | 109.5° |
| C7 | C13 | H37 | 109.8° | 109.5° |
| C6 | C14 | C13 | 109.7° | 109.5° |
| C14 | C6 | N21 | 127.7° | 125.2° |
| C14 | C6 | N22 | 124.1° | 125.1° |
| C6 | C14 | H38 | 109.4° | 109.4° |
| C6 | C14 | H39 | 109.4° | 109.5° |
| C14 | C13 | H36 | 109.8° | 109.5° |
| C14 | C13 | H37 | 109.8° | 109.4° |
| C13 | C14 | H38 | 109.4° | 109.5° |
| C13 | C14 | H39 | 109.4° | 109.5° |
| C15 | N16 | C17 | 122.7° | 121.3° |
| N16 | C15 | C18 | 121.0° | 121.1° |
| N16 | C15 | H40 | 119.5° | 119.4° |
| N16 | C17 | C20 | 117.6° | 119.6° |
| N16 | C17 | C23 | 120.6° | 120.2° |
| C15 | C18 | N19 | 115.8° | 119.7° |
| C15 | C18 | C24 | 120.8° | 120.1° |
| C18 | C15 | H40 | 119.5° | 119.5° |
| C18 | N19 | C20 | 123.7° | 119.4° |
| C18 | N19 | N22 | 130.6° | 134.4° |
| N19 | C18 | C24 | 123.2° | 120.2° |
| C17 | C20 | N19 | 118.9° | 118.8° |
| C17 | C20 | N21 | 130.8° | 133.8° |
| C20 | C17 | C23 | 121.7° | 120.2° |
| N19 | C20 | N21 | 110.0° | 107.4° |
| C20 | N19 | N22 | 105.5° | 106.2° |
| C6 | N21 | C20 | 106.8° | 109.7° |
| N21 | C6 | N22 | 108.1° | 109.7° |
| C6 | N22 | N19 | 109.5° | 107.0° |
| C17 | C23 | H42 | 109.5° | 109.5° |
| C17 | C23 | H43 | 109.5° | 109.4° |
| C17 | C23 | H41 | 109.5° | 109.4° |
| C18 | C24 | H45 | 109.5° | 109.5° |
| C18 | C24 | H44 | 109.5° | 109.5° |
| C18 | C24 | H46 | 109.5° | 109.4° |
| H36 | C13 | H37 | 109.4° | 109.5° |
| H42 | C23 | H43 | 109.5° | 109.5° |
| H42 | C23 | H41 | 109.5° | 109.5° |
| H43 | C23 | H41 | 109.5° | 109.4° |
| H45 | C24 | H44 | 109.4° | 109.5° |
| H45 | C24 | H46 | 109.5° | 109.5° |
| H44 | C24 | H46 | 109.4° | 109.4° |
| H26 | C2 | H25 | 109.4° | 110.0° |
| H28 | C3 | H27 | 109.5° | 110.7° |
| H30 | C4 | H29 | 109.5° | 110.9° |
| H31 | C5 | H32 | 109.5° | 110.5° |
| H34 | C12 | H33 | 109.5° | 109.4° |
| H34 | C12 | H35 | 109.5° | 109.4° |
| H33 | C12 | H35 | 109.5° | 109.5° |
| H38 | C14 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H26 | 119.0° | 119.4° |
| N1 | C2 | C3 | H25 | 119.0° | 119.5° |
| N1 | C2 | C3 | C4 | 23.8° | 22.3° |
| C2 | N1 | C5 | C9 | 164.5° | 122.2° |
| C2 | N1 | C5 | C4 | 1.9° | 24.1° |
| C2 | N1 | C9 | N8 | 176.3° | 180.0° |
| C2 | N1 | C9 | N10 | 7.6° | 0.1° |
| N1 | C2 | H26 | H25 | 123.1° | 121.1° |
| N1 | C2 | C3 | H28 | 95.7° | 140.6° |
| N1 | C2 | C3 | H27 | 143.2° | 96.2° |
| C2 | N1 | C5 | H31 | 121.2° | 94.6° |
| C2 | N1 | C5 | H32 | 117.3° | 142.9° |
| C2 | C3 | C4 | H28 | 119.5° | 118.4° |
| C2 | C3 | C4 | H27 | 119.5° | 118.4° |
| C3 | C2 | N1 | C5 | 13.5° | 1.0° |
| C2 | C3 | C4 | C5 | 25.5° | 35.6° |
| C3 | C2 | N1 | C9 | 177.7° | 123.3° |
| C3 | C2 | H26 | H25 | 123.0° | 121.1° |
| C2 | C3 | H28 | H27 | 121.5° | 123.2° |
| C2 | C3 | C4 | H30 | 144.8° | 82.4° |
| C2 | C3 | C4 | H29 | 93.9° | 153.7° |
| C3 | C4 | C5 | N1 | 17.1° | 37.1° |
| C3 | C4 | C5 | H30 | 119.4° | 118.1° |
| C3 | C4 | C5 | H29 | 119.4° | 118.1° |
| C4 | C3 | C2 | H26 | 142.7° | 97.1° |
| C4 | C3 | C2 | H25 | 95.2° | 141.7° |
| C4 | C3 | H28 | H27 | 121.5° | 123.2° |
| C3 | C4 | H30 | H29 | 121.9° | 123.9° |
| C3 | C4 | C5 | H31 | 136.3° | 81.7° |
| C3 | C4 | C5 | H32 | 102.2° | 155.9° |
| N1 | C5 | C4 | H31 | 119.2° | 118.8° |
| N1 | C5 | C4 | H32 | 119.2° | 118.8° |
| C5 | N1 | C9 | N8 | 13.1° | 59.2° |
| C5 | N1 | C9 | N10 | 170.7° | 120.8° |
| C5 | N1 | C2 | H26 | 132.5° | 120.4° |
| C5 | N1 | C2 | H25 | 105.4° | 118.4° |
| N1 | C5 | C4 | H30 | 136.4° | 81.0° |
| N1 | C5 | C4 | H29 | 102.3° | 155.2° |
| N1 | C5 | H31 | H32 | 122.2° | 122.3° |
| C4 | C5 | N1 | C9 | 162.6° | 146.4° |
| C5 | C4 | C3 | H28 | 94.1° | 154.1° |
| C5 | C4 | C3 | H27 | 144.9° | 82.8° |
| C5 | C4 | H30 | H29 | 121.9° | 123.9° |
| C4 | C5 | H31 | H32 | 122.2° | 122.3° |
| C7 | N8 | C9 | N1 | 178.2° | 180.0° |
| C7 | N8 | C9 | N10 | 1.7° | 0.0° |
| N8 | C7 | N11 | C13 | 179.2° | 179.7° |
| N8 | C7 | N11 | N10 | 2.2° | 0.1° |
| N8 | C7 | N11 | C12 | 179.9° | 180.0° |
| N8 | C7 | C13 | C14 | 63.1° | 90.0° |
| N8 | C7 | C13 | H36 | 56.8° | 149.9° |
| N8 | C7 | C13 | H37 | 177.1° | 29.9° |
| N1 | C9 | N8 | N10 | 176.5° | 179.9° |
| N1 | C9 | N10 | N11 | 179.7° | 180.0° |
| C9 | N1 | C2 | H26 | 63.4° | 117.3° |
| C9 | N1 | C2 | H25 | 58.7° | 3.8° |
| C9 | N1 | C5 | H31 | 43.3° | 27.6° |
| C9 | N1 | C5 | H32 | 78.2° | 94.8° |
| C9 | N8 | C7 | N11 | 0.3° | 0.0° |
| N8 | C9 | N10 | N11 | 3.1° | 0.1° |
| C9 | N8 | C7 | C13 | 179.6° | 179.7° |
| C9 | N10 | N11 | C7 | 3.1° | 0.1° |
| C9 | N10 | N11 | C12 | 179.2° | 180.0° |
| C7 | N11 | N10 | C12 | 177.6° | 179.9° |
| N11 | C7 | C13 | C14 | 117.8° | 90.3° |
| N11 | C7 | C13 | H36 | 122.3° | 29.7° |
| N11 | C7 | C13 | H37 | 2.0° | 149.7° |
| C7 | N11 | C12 | H34 | 177.2° | 90.0° |
| C7 | N11 | C12 | H33 | 57.2° | 150.1° |
| C7 | N11 | C12 | H35 | 62.8° | 30.0° |
| N10 | N11 | C7 | C13 | 178.6° | 179.8° |
| N10 | N11 | C12 | H34 | 0.0° | 89.9° |
| N10 | N11 | C12 | H33 | 120.0° | 30.0° |
| N10 | N11 | C12 | H35 | 120.0° | 150.0° |
| C12 | N11 | C7 | C13 | 0.9° | 0.3° |
| N11 | C12 | H34 | H33 | 120.0° | 120.0° |
| N11 | C12 | H34 | H35 | 120.0° | 120.1° |
| N11 | C12 | H33 | H35 | 120.0° | 120.1° |
| C7 | C13 | C14 | C6 | 176.6° | 180.0° |
| C7 | C13 | C14 | H36 | 119.8° | 120.0° |
| C7 | C13 | C14 | H37 | 119.8° | 120.0° |
| C7 | C13 | H36 | H37 | 120.5° | 120.0° |
| C7 | C13 | C14 | H38 | 63.4° | 60.0° |
| C7 | C13 | C14 | H39 | 56.6° | 60.0° |
| C6 | C14 | C13 | H38 | 120.0° | 120.0° |
| C6 | C14 | C13 | H39 | 120.1° | 120.0° |
| C14 | C6 | N21 | N22 | 177.5° | 179.9° |
| C14 | C6 | N21 | C20 | 177.9° | 180.0° |
| C14 | C6 | N22 | N19 | 179.6° | 180.0° |
| C6 | C14 | C13 | H36 | 63.6° | 60.0° |
| C6 | C14 | C13 | H37 | 56.8° | 60.0° |
| C6 | C14 | H38 | H39 | 119.9° | 120.0° |
| C13 | C14 | C6 | N21 | 70.3° | 90.0° |
| C13 | C14 | C6 | N22 | 112.6° | 89.9° |
| C14 | C13 | H36 | H37 | 120.6° | 120.0° |
| C13 | C14 | H38 | H39 | 119.9° | 120.0° |
| N16 | C15 | C18 | H40 | 180.0° | 179.8° |
| N16 | C15 | C18 | N19 | 1.8° | 0.1° |
| C15 | N16 | C17 | C20 | 0.9° | 0.0° |
| C15 | N16 | C17 | C23 | 178.4° | 179.9° |
| N16 | C15 | C18 | C24 | 177.3° | 180.0° |
| C17 | N16 | C15 | C18 | 0.4° | 0.1° |
| N16 | C17 | C20 | C23 | 177.5° | 179.9° |
| N16 | C17 | C20 | N19 | 4.5° | 0.0° |
| N16 | C17 | C20 | N21 | 178.6° | 180.0° |
| C17 | N16 | C15 | H40 | 179.5° | 179.7° |
| N16 | C17 | C23 | H42 | 0.0° | 90.0° |
| N16 | C17 | C23 | H43 | 120.0° | 30.1° |
| N16 | C17 | C23 | H41 | 120.0° | 150.0° |
| C15 | C18 | N19 | C24 | 175.3° | 179.9° |
| C15 | C18 | N19 | C20 | 5.8° | 0.1° |
| C15 | C18 | N19 | N22 | 179.5° | 180.0° |
| C15 | C18 | C24 | H45 | 87.7° | 0.1° |
| C15 | C18 | C24 | H44 | 152.3° | 120.0° |
| C15 | C18 | C24 | H46 | 32.4° | 120.1° |
| C18 | N19 | C20 | C17 | 7.3° | 0.0° |
| C18 | N19 | C20 | N22 | 175.1° | 180.0° |
| C18 | N19 | C20 | N21 | 177.5° | 179.9° |
| C18 | N19 | N22 | C6 | 177.3° | 180.0° |
| N19 | C18 | C15 | H40 | 178.2° | 179.7° |
| N19 | C18 | C24 | H45 | 87.4° | 179.9° |
| N19 | C18 | C24 | H44 | 32.6° | 59.9° |
| N19 | C18 | C24 | H46 | 152.6° | 60.0° |
| C17 | C20 | N19 | N21 | 175.2° | 180.0° |
| C17 | C20 | N21 | C6 | 175.8° | 180.0° |
| C17 | C20 | N19 | N22 | 177.7° | 180.0° |
| C20 | C17 | C23 | H42 | 177.4° | 90.0° |
| C20 | C17 | C23 | H43 | 57.4° | 150.0° |
| C20 | C17 | C23 | H41 | 62.6° | 30.1° |
| N19 | C20 | N21 | C6 | 1.3° | 0.1° |
| C20 | N19 | N22 | C6 | 2.7° | 0.0° |
| N19 | C20 | C17 | C23 | 178.0° | 179.9° |
| C20 | N19 | C18 | C24 | 178.9° | 180.0° |
| N21 | C6 | N22 | N19 | 2.0° | 0.1° |
| N21 | C6 | C14 | H38 | 49.7° | 30.0° |
| N21 | C6 | C14 | H39 | 169.6° | 150.0° |
| C20 | N21 | C6 | N22 | 0.4° | 0.1° |
| N21 | C20 | N19 | N22 | 2.5° | 0.0° |
| N21 | C20 | C17 | C23 | 3.9° | 0.1° |
| N22 | C6 | C14 | H38 | 127.4° | 150.1° |
| N22 | C6 | C14 | H39 | 7.5° | 30.1° |
| N22 | N19 | C18 | C24 | 5.2° | 0.1° |
| C17 | C23 | H42 | H43 | 120.0° | 120.0° |
| C17 | C23 | H42 | H41 | 120.0° | 120.0° |
| C17 | C23 | H43 | H41 | 120.0° | 119.9° |
| C24 | C18 | C15 | H40 | 2.8° | 0.2° |
| C18 | C24 | H45 | H44 | 120.0° | 120.1° |
| C18 | C24 | H45 | H46 | 120.1° | 120.0° |
| C18 | C24 | H44 | H46 | 120.0° | 119.9° |
| H36 | C13 | C14 | H38 | 56.5° | 180.0° |
| H36 | C13 | C14 | H39 | 176.4° | 60.0° |
| H37 | C13 | C14 | H38 | 176.8° | 60.0° |
| H37 | C13 | C14 | H39 | 63.3° | 180.0° |
| H42 | C23 | H43 | H41 | 120.0° | 120.1° |
| H45 | C24 | H44 | H46 | 119.9° | 120.0° |
| H26 | C2 | C3 | H28 | 23.2° | 21.2° |
| H26 | C2 | C3 | H27 | 97.8° | 144.4° |
| H25 | C2 | C3 | H28 | 145.3° | 99.9° |
| H25 | C2 | C3 | H27 | 24.2° | 23.3° |
| H28 | C3 | C4 | H30 | 25.3° | 36.0° |
| H28 | C3 | C4 | H29 | 146.6° | 87.8° |
| H27 | C3 | C4 | H30 | 95.7° | 159.2° |
| H27 | C3 | C4 | H29 | 25.6° | 35.3° |
| H30 | C4 | C5 | H31 | 104.3° | 160.2° |
| H30 | C4 | C5 | H32 | 17.2° | 37.8° |
| H29 | C4 | C5 | H31 | 16.9° | 36.4° |
| H29 | C4 | C5 | H32 | 138.5° | 86.0° |
| H34 | C12 | H33 | H35 | 120.0° | 119.9° |
