JIP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.50Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| N2 | C3 | doub | 1.31Å | 1.42Å | Aromatic |
| C3 | N4 | sing | 1.34Å | 1.45Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.46Å | |
| N4 | C5 | doub | 1.31Å | 1.37Å | Aromatic |
| C5 | N8 | sing | 1.38Å | 1.49Å | |
| C7 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| N8 | C25 | sing | 1.47Å | 1.49Å | |
| N8 | C26 | sing | 1.47Å | 1.49Å | |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| N14 | C15 | sing | 1.33Å | 1.36Å | Aromatic |
| N14 | C17 | doub | 1.31Å | 1.27Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | N19 | sing | 1.36Å | 1.41Å | Aromatic |
| C16 | C24 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C23 | sing | 1.51Å | 1.53Å | |
| C18 | N19 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | N22 | doub | 1.33Å | 1.40Å | Aromatic |
| N19 | N20 | sing | 1.40Å | 1.29Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.41Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.31Å | Aromatic |
| C21 | C25 | sing | 1.51Å | 1.51Å | |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C11 | H32 | sing | 1.08Å | 1.08Å | |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H27 | sing | 1.09Å | 1.10Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C5 | 109.0° | 106.5° |
| N2 | N1 | C6 | 120.9° | 126.8° |
| N1 | N2 | C3 | 104.0° | 106.9° |
| C5 | N1 | C6 | 130.1° | 126.7° |
| N1 | C5 | N4 | 108.5° | 108.1° |
| N1 | C5 | N8 | 128.5° | 126.0° |
| N1 | C6 | H29 | 109.5° | 109.5° |
| N1 | C6 | H27 | 109.5° | 109.5° |
| N1 | C6 | H28 | 109.5° | 109.5° |
| N2 | C3 | N4 | 113.0° | 108.9° |
| N2 | C3 | C7 | 126.2° | 125.6° |
| N4 | C3 | C7 | 120.7° | 125.6° |
| C3 | N4 | C5 | 105.5° | 109.6° |
| C3 | C7 | C9 | 120.4° | 120.1° |
| C3 | C7 | C13 | 119.0° | 120.1° |
| N4 | C5 | N8 | 123.0° | 125.9° |
| C5 | N8 | C25 | 113.8° | 111.0° |
| C5 | N8 | C26 | 120.4° | 111.0° |
| C9 | C7 | C13 | 120.6° | 119.8° |
| C7 | C9 | C10 | 118.1° | 119.9° |
| C7 | C9 | H30 | 121.0° | 120.1° |
| C7 | C13 | C12 | 120.3° | 119.9° |
| C7 | C13 | H34 | 119.8° | 120.1° |
| C25 | N8 | C26 | 119.3° | 111.0° |
| N8 | C25 | C21 | 110.4° | 109.5° |
| N8 | C25 | H43 | 109.2° | 109.5° |
| N8 | C25 | H42 | 109.2° | 109.5° |
| N8 | C26 | H46 | 109.5° | 109.5° |
| N8 | C26 | H45 | 109.5° | 109.5° |
| N8 | C26 | H44 | 109.5° | 109.5° |
| C9 | C10 | C11 | 121.3° | 120.1° |
| C9 | C10 | H31 | 119.3° | 120.0° |
| C10 | C9 | H30 | 120.9° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.2° |
| C11 | C10 | H31 | 119.3° | 119.9° |
| C10 | C11 | H32 | 119.7° | 119.9° |
| C11 | C12 | C13 | 119.0° | 120.1° |
| C12 | C11 | H32 | 119.7° | 119.9° |
| C11 | C12 | H33 | 120.5° | 119.9° |
| C12 | C13 | H34 | 119.8° | 120.1° |
| C13 | C12 | H33 | 120.5° | 120.0° |
| C15 | N14 | C17 | 118.1° | 121.3° |
| N14 | C15 | C16 | 125.8° | 121.1° |
| N14 | C15 | H35 | 117.1° | 119.4° |
| N14 | C17 | C18 | 123.3° | 119.6° |
| N14 | C17 | C23 | 119.1° | 120.1° |
| C15 | C16 | N19 | 113.5° | 119.7° |
| C15 | C16 | C24 | 122.7° | 120.1° |
| C16 | C15 | H35 | 117.1° | 119.5° |
| N19 | C16 | C24 | 123.7° | 120.2° |
| C16 | N19 | C18 | 121.7° | 119.4° |
| C16 | N19 | N20 | 129.7° | 134.3° |
| C16 | C24 | H40 | 109.5° | 109.4° |
| C16 | C24 | H39 | 109.5° | 109.5° |
| C16 | C24 | H41 | 109.4° | 109.5° |
| C18 | C17 | C23 | 117.3° | 120.2° |
| C17 | C18 | N19 | 117.4° | 118.9° |
| C17 | C18 | N22 | 131.8° | 133.8° |
| C17 | C23 | H37 | 109.5° | 109.5° |
| C17 | C23 | H38 | 109.5° | 109.5° |
| C17 | C23 | H36 | 109.5° | 109.5° |
| N19 | C18 | N22 | 110.7° | 107.4° |
| C18 | N19 | N20 | 108.6° | 106.3° |
| C18 | N22 | C21 | 101.6° | 109.7° |
| N19 | N20 | C21 | 105.1° | 107.0° |
| N20 | C21 | N22 | 113.8° | 109.7° |
| N20 | C21 | C25 | 127.7° | 125.2° |
| N22 | C21 | C25 | 118.4° | 125.1° |
| C21 | C25 | H43 | 109.2° | 109.4° |
| C21 | C25 | H42 | 109.2° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H37 | C23 | H36 | 109.4° | 109.5° |
| H38 | C23 | H36 | 109.5° | 109.5° |
| H40 | C24 | H39 | 109.5° | 109.5° |
| H40 | C24 | H41 | 109.4° | 109.5° |
| H39 | C24 | H41 | 109.5° | 109.5° |
| H43 | C25 | H42 | 109.5° | 109.5° |
| H46 | C26 | H45 | 109.5° | 109.4° |
| H46 | C26 | H44 | 109.4° | 109.5° |
| H45 | C26 | H44 | 109.4° | 109.5° |
| H29 | C6 | H27 | 109.4° | 109.5° |
| H29 | C6 | H28 | 109.5° | 109.4° |
| H27 | C6 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C5 | C6 | 178.4° | 179.7° |
| N1 | N2 | C3 | N4 | 2.8° | 0.0° |
| N1 | N2 | C3 | C7 | 179.9° | 180.0° |
| N2 | N1 | C5 | N4 | 2.1° | 0.0° |
| N2 | N1 | C5 | N8 | 179.0° | 179.9° |
| N2 | N1 | C6 | H29 | 0.0° | 95.2° |
| N2 | N1 | C6 | H27 | 120.0° | 144.8° |
| N2 | N1 | C6 | H28 | 120.0° | 24.7° |
| C5 | N1 | N2 | C3 | 2.9° | 0.0° |
| N1 | C5 | N4 | C3 | 0.3° | 0.0° |
| N1 | C5 | N4 | N8 | 178.9° | 180.0° |
| N1 | C5 | N8 | C25 | 117.4° | 124.5° |
| N1 | C5 | N8 | C26 | 34.1° | 111.6° |
| C5 | N1 | C6 | H29 | 178.2° | 85.2° |
| C5 | N1 | C6 | H27 | 61.8° | 34.8° |
| C5 | N1 | C6 | H28 | 58.2° | 154.9° |
| C6 | N1 | N2 | C3 | 178.6° | 179.7° |
| C6 | N1 | C5 | N4 | 179.5° | 179.7° |
| C6 | N1 | C5 | N8 | 0.7° | 0.3° |
| N1 | C6 | H29 | H27 | 120.0° | 120.0° |
| N1 | C6 | H29 | H28 | 120.0° | 120.0° |
| N1 | C6 | H27 | H28 | 120.0° | 120.1° |
| N2 | C3 | N4 | C7 | 177.4° | 180.0° |
| N2 | C3 | N4 | C5 | 1.6° | 0.0° |
| N2 | C3 | C7 | C9 | 2.7° | 0.1° |
| N2 | C3 | C7 | C13 | 176.6° | 179.5° |
| C3 | N4 | C5 | N8 | 179.3° | 179.9° |
| N4 | C3 | C7 | C9 | 179.8° | 179.9° |
| N4 | C3 | C7 | C13 | 0.5° | 0.5° |
| C7 | C3 | N4 | C5 | 179.0° | 180.0° |
| C3 | C7 | C9 | C13 | 179.3° | 179.4° |
| C3 | C7 | C9 | C10 | 179.9° | 180.0° |
| C3 | C7 | C13 | C12 | 178.2° | 179.8° |
| C3 | C7 | C13 | H34 | 1.8° | 0.5° |
| C3 | C7 | C9 | H30 | 0.1° | 0.1° |
| N4 | C5 | N8 | C25 | 63.8° | 55.6° |
| N4 | C5 | N8 | C26 | 144.6° | 68.4° |
| C5 | N8 | C25 | C26 | 151.9° | 123.9° |
| C5 | N8 | C25 | C21 | 71.2° | 170.0° |
| C5 | N8 | C25 | H43 | 168.6° | 70.0° |
| C5 | N8 | C25 | H42 | 48.9° | 50.0° |
| C5 | N8 | C26 | H46 | 180.0° | 54.1° |
| C5 | N8 | C26 | H45 | 60.0° | 174.1° |
| C5 | N8 | C26 | H44 | 60.0° | 65.9° |
| C7 | C9 | C10 | H30 | 180.0° | 179.9° |
| C7 | C9 | C10 | C11 | 1.8° | 0.0° |
| C9 | C7 | C13 | C12 | 2.5° | 0.8° |
| C7 | C9 | C10 | H31 | 178.2° | 179.7° |
| C9 | C7 | C13 | H34 | 177.5° | 179.9° |
| C13 | C7 | C9 | C10 | 0.6° | 0.6° |
| C7 | C13 | C12 | C11 | 1.9° | 0.5° |
| C7 | C13 | C12 | H34 | 180.0° | 179.3° |
| C13 | C7 | C9 | H30 | 179.4° | 179.5° |
| C7 | C13 | C12 | H33 | 178.1° | 179.5° |
| N8 | C25 | C21 | N20 | 10.9° | 89.0° |
| N8 | C25 | C21 | N22 | 173.3° | 90.0° |
| N8 | C25 | C21 | H43 | 120.1° | 120.0° |
| N8 | C25 | C21 | H42 | 120.1° | 120.1° |
| N8 | C25 | H43 | H42 | 119.6° | 120.1° |
| C25 | N8 | C26 | H46 | 30.0° | 178.1° |
| C25 | N8 | C26 | H45 | 90.0° | 62.0° |
| C25 | N8 | C26 | H44 | 150.0° | 58.0° |
| C26 | N8 | C25 | C21 | 80.7° | 66.0° |
| C26 | N8 | C25 | H43 | 39.5° | 53.9° |
| C26 | N8 | C25 | H42 | 159.2° | 173.9° |
| N8 | C26 | H46 | H45 | 120.0° | 120.0° |
| N8 | C26 | H46 | H44 | 120.0° | 120.1° |
| N8 | C26 | H45 | H44 | 120.0° | 120.0° |
| C9 | C10 | C11 | H31 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 2.4° | 0.3° |
| C9 | C10 | C11 | H32 | 177.6° | 179.8° |
| C10 | C11 | C12 | H32 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C9 | H30 | 178.2° | 179.9° |
| C10 | C11 | C12 | H33 | 179.5° | 179.9° |
| C11 | C12 | C13 | H33 | 180.0° | 180.0° |
| C12 | C11 | C10 | H31 | 177.6° | 180.0° |
| C11 | C12 | C13 | H34 | 178.1° | 179.8° |
| C13 | C12 | C11 | H32 | 179.5° | 180.0° |
| N14 | C15 | C16 | H35 | 180.0° | 179.7° |
| N14 | C15 | C16 | N19 | 1.1° | 0.3° |
| N14 | C15 | C16 | C24 | 178.1° | 179.7° |
| C15 | N14 | C17 | C18 | 3.2° | 0.5° |
| C15 | N14 | C17 | C23 | 177.1° | 179.8° |
| C17 | N14 | C15 | C16 | 1.6° | 0.0° |
| N14 | C17 | C18 | C23 | 174.1° | 179.3° |
| N14 | C17 | C18 | N19 | 4.3° | 0.8° |
| N14 | C17 | C18 | N22 | 179.8° | 179.3° |
| C17 | N14 | C15 | H35 | 178.4° | 179.7° |
| N14 | C17 | C23 | H37 | 0.0° | 90.7° |
| N14 | C17 | C23 | H38 | 120.0° | 29.3° |
| N14 | C17 | C23 | H36 | 120.0° | 149.2° |
| C15 | C16 | N19 | C24 | 176.9° | 180.0° |
| C15 | C16 | N19 | C18 | 2.3° | 0.0° |
| C15 | C16 | N19 | N20 | 176.6° | 180.0° |
| C15 | C16 | C24 | H40 | 88.3° | 0.0° |
| C15 | C16 | C24 | H39 | 151.7° | 120.0° |
| C15 | C16 | C24 | H41 | 31.7° | 120.0° |
| C16 | N19 | C18 | C17 | 3.8° | 0.5° |
| C16 | N19 | C18 | N20 | 179.1° | 180.0° |
| C16 | N19 | C18 | N22 | 179.4° | 179.5° |
| C16 | N19 | N20 | C21 | 177.5° | 180.0° |
| N19 | C16 | C15 | H35 | 178.9° | 180.0° |
| N19 | C16 | C24 | H40 | 88.3° | 180.0° |
| N19 | C16 | C24 | H39 | 31.7° | 60.0° |
| N19 | C16 | C24 | H41 | 151.7° | 60.0° |
| C24 | C16 | N19 | C18 | 179.2° | 180.0° |
| C24 | C16 | N19 | N20 | 0.3° | 0.0° |
| C24 | C16 | C15 | H35 | 1.9° | 0.0° |
| C16 | C24 | H40 | H39 | 120.0° | 120.0° |
| C16 | C24 | H40 | H41 | 120.0° | 120.0° |
| C16 | C24 | H39 | H41 | 120.0° | 120.0° |
| C17 | C18 | N19 | N22 | 176.7° | 180.0° |
| C17 | C18 | N19 | N20 | 175.3° | 179.5° |
| C17 | C18 | N22 | C21 | 177.5° | 179.1° |
| C18 | C17 | C23 | H37 | 174.3° | 90.0° |
| C18 | C17 | C23 | H38 | 54.3° | 150.0° |
| C18 | C17 | C23 | H36 | 65.7° | 30.0° |
| C23 | C17 | C18 | N19 | 178.4° | 180.0° |
| C23 | C17 | C18 | N22 | 5.7° | 0.0° |
| C17 | C23 | H37 | H38 | 120.0° | 120.0° |
| C17 | C23 | H37 | H36 | 120.0° | 120.0° |
| C17 | C23 | H38 | H36 | 120.0° | 120.0° |
| C18 | N19 | N20 | C21 | 3.4° | 0.0° |
| N19 | C18 | N22 | C21 | 1.4° | 0.8° |
| N22 | C18 | N19 | N20 | 1.4° | 0.5° |
| C18 | N22 | C21 | N20 | 3.7° | 0.9° |
| C18 | N22 | C21 | C25 | 180.0° | 180.0° |
| N19 | N20 | C21 | N22 | 4.7° | 0.5° |
| N19 | N20 | C21 | C25 | 179.4° | 179.6° |
| N20 | C21 | N22 | C25 | 176.3° | 179.1° |
| N20 | C21 | C25 | H43 | 131.1° | 31.0° |
| N20 | C21 | C25 | H42 | 109.2° | 151.0° |
| N22 | C21 | C25 | H43 | 53.2° | 150.0° |
| N22 | C21 | C25 | H42 | 66.6° | 30.0° |
| C21 | C25 | H43 | H42 | 119.6° | 120.0° |
| H31 | C10 | C11 | H32 | 2.4° | 0.1° |
| H31 | C10 | C9 | H30 | 1.8° | 0.2° |
| H32 | C11 | C12 | H33 | 0.5° | 0.0° |
| H34 | C13 | C12 | H33 | 1.9° | 0.2° |
| H37 | C23 | H38 | H36 | 120.0° | 120.0° |
| H40 | C24 | H39 | H41 | 120.0° | 120.0° |
| H46 | C26 | H45 | H44 | 119.9° | 119.9° |
| H29 | C6 | H27 | H28 | 120.0° | 119.9° |
