IIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C12 | sing | 1.46Å | 1.42Å | |
| C5 | C13 | sing | 1.43Å | 1.47Å | |
| C14 | C15 | doub | 1.36Å | 1.46Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.47Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.41Å | 1.44Å | Aromatic |
| N17 | N19 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.37Å | 1.46Å | Aromatic |
| N19 | C20 | sing | 1.36Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.35Å | 1.43Å | Aromatic |
| C18 | N22 | doub | 1.33Å | 1.39Å | Aromatic |
| C21 | N22 | sing | 1.33Å | 1.41Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.46Å | |
| C23 | C25 | sing | 1.53Å | 1.47Å | |
| C24 | C25 | sing | 1.53Å | 1.49Å | |
| C20 | C26 | sing | 1.51Å | 1.47Å | |
| C26 | O27 | sing | 1.43Å | 1.37Å | |
| C13 | C28 | trip | 1.17Å | 1.22Å | |
| C16 | C28 | sing | 1.43Å | 1.51Å | |
| C10 | H33 | sing | 1.08Å | 1.08Å | |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H39 | sing | 1.08Å | 1.08Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.08Å | 1.08Å | |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.08Å | 1.08Å | |
| O27 | H47 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 106.5° | 107.0° |
| C2 | N1 | C5 | 107.0° | 107.2° |
| C2 | N1 | C12 | 129.6° | 126.4° |
| N1 | C2 | H29 | 126.8° | 126.5° |
| C2 | C3 | N4 | 109.6° | 108.1° |
| C2 | C3 | C6 | 130.6° | 125.9° |
| C3 | C2 | H29 | 126.7° | 126.5° |
| C3 | N4 | C5 | 106.8° | 109.2° |
| N4 | C3 | C6 | 119.8° | 126.0° |
| N1 | C5 | N4 | 110.0° | 108.5° |
| C5 | N1 | C12 | 123.4° | 126.4° |
| N1 | C5 | C13 | 126.4° | 125.7° |
| N4 | C5 | C13 | 123.6° | 125.8° |
| C3 | C6 | C7 | 118.2° | 120.1° |
| C3 | C6 | C11 | 120.3° | 120.1° |
| C6 | C7 | C8 | 120.5° | 119.8° |
| C7 | C6 | C11 | 121.5° | 119.8° |
| C6 | C7 | H30 | 119.7° | 120.1° |
| C7 | C8 | C9 | 118.6° | 120.1° |
| C8 | C7 | H30 | 119.7° | 120.1° |
| C7 | C8 | H31 | 120.7° | 119.9° |
| C8 | C9 | C10 | 120.5° | 120.2° |
| C9 | C8 | H31 | 120.7° | 119.9° |
| C8 | C9 | H32 | 119.8° | 119.9° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C9 | C10 | H33 | 119.8° | 119.9° |
| C10 | C9 | H32 | 119.8° | 119.8° |
| C6 | C11 | C10 | 118.6° | 119.9° |
| C6 | C11 | H34 | 120.7° | 120.0° |
| C11 | C10 | H33 | 119.8° | 119.9° |
| C10 | C11 | H34 | 120.7° | 120.1° |
| N1 | C12 | H37 | 109.5° | 109.5° |
| N1 | C12 | H36 | 109.5° | 109.5° |
| N1 | C12 | H35 | 109.5° | 109.5° |
| C5 | C13 | C28 | 176.1° | 180.0° |
| C14 | C15 | C16 | 121.9° | 120.1° |
| C15 | C14 | C18 | 115.9° | 119.3° |
| C14 | C15 | H39 | 119.1° | 119.9° |
| C15 | C14 | H38 | 122.1° | 120.4° |
| C15 | C16 | N17 | 120.9° | 120.6° |
| C15 | C16 | C28 | 121.9° | 119.7° |
| C16 | C15 | H39 | 119.1° | 120.0° |
| C16 | N17 | N19 | 117.1° | 120.5° |
| N17 | C16 | C28 | 117.2° | 119.7° |
| C14 | C18 | N19 | 119.0° | 119.4° |
| C14 | C18 | N22 | 132.3° | 132.6° |
| C18 | C14 | H38 | 122.0° | 120.3° |
| N17 | N19 | C18 | 125.2° | 120.1° |
| N17 | N19 | C20 | 126.0° | 132.8° |
| C18 | N19 | C20 | 108.7° | 107.1° |
| N19 | C18 | N22 | 108.6° | 108.0° |
| N19 | C20 | C21 | 106.1° | 107.1° |
| N19 | C20 | C26 | 125.2° | 126.4° |
| C20 | C21 | N22 | 110.9° | 108.7° |
| C20 | C21 | C23 | 124.7° | 125.6° |
| C21 | C20 | C26 | 128.7° | 126.5° |
| C18 | N22 | C21 | 105.6° | 109.1° |
| N22 | C21 | C23 | 124.5° | 125.7° |
| C21 | C23 | C24 | 110.4° | 117.5° |
| C21 | C23 | C25 | 110.3° | 117.4° |
| C21 | C23 | H40 | 119.8° | 115.6° |
| C24 | C23 | C25 | 61.1° | 60.0° |
| C23 | C24 | C25 | 59.5° | 60.0° |
| C24 | C23 | H40 | 120.8° | 117.5° |
| C23 | C24 | H41 | 120.1° | 117.5° |
| C23 | C24 | H42 | 120.1° | 117.5° |
| C23 | C25 | C24 | 59.4° | 60.0° |
| C25 | C23 | H40 | 120.7° | 117.5° |
| C23 | C25 | H44 | 120.1° | 117.5° |
| C23 | C25 | H43 | 120.1° | 117.5° |
| C25 | C24 | H41 | 120.1° | 117.5° |
| C25 | C24 | H42 | 120.1° | 117.5° |
| C24 | C25 | H44 | 120.1° | 117.5° |
| C24 | C25 | H43 | 120.1° | 117.5° |
| C20 | C26 | O27 | 112.8° | 109.5° |
| C20 | C26 | H45 | 108.7° | 109.4° |
| C20 | C26 | H46 | 108.7° | 109.4° |
| O27 | C26 | H45 | 108.6° | 109.5° |
| O27 | C26 | H46 | 108.6° | 109.5° |
| C26 | O27 | H47 | 109.5° | 114.0° |
| C13 | C28 | C16 | 170.1° | 180.0° |
| H41 | C24 | H42 | 109.5° | 115.6° |
| H44 | C25 | H43 | 109.5° | 115.6° |
| H45 | C26 | H46 | 109.5° | 109.5° |
| H37 | C12 | H36 | 109.5° | 109.5° |
| H37 | C12 | H35 | 109.4° | 109.4° |
| H36 | C12 | H35 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H29 | 180.0° | 180.0° |
| N1 | C2 | C3 | N4 | 1.2° | 0.0° |
| C2 | N1 | C5 | C12 | 178.1° | 179.7° |
| C2 | N1 | C5 | N4 | 0.5° | 0.0° |
| N1 | C2 | C3 | C6 | 179.5° | 180.0° |
| C2 | N1 | C5 | C13 | 178.9° | 179.9° |
| C2 | N1 | C12 | H37 | 180.0° | 90.0° |
| C2 | N1 | C12 | H36 | 60.0° | 150.0° |
| C2 | N1 | C12 | H35 | 60.0° | 30.0° |
| C2 | C3 | N4 | C6 | 178.5° | 180.0° |
| C3 | C2 | N1 | C5 | 1.0° | 0.0° |
| C2 | C3 | N4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C6 | C7 | 176.9° | 180.0° |
| C2 | C3 | C6 | C11 | 3.8° | 0.1° |
| C3 | C2 | N1 | C12 | 179.0° | 179.7° |
| C3 | N4 | C5 | N1 | 0.3° | 0.0° |
| N4 | C3 | C6 | C7 | 5.0° | 0.0° |
| N4 | C3 | C6 | C11 | 174.3° | 179.9° |
| C3 | N4 | C5 | C13 | 178.2° | 179.9° |
| N4 | C3 | C2 | H29 | 178.8° | 180.0° |
| N1 | C5 | N4 | C13 | 178.4° | 180.0° |
| N1 | C5 | C13 | C28 | 62.0° | 141.6° |
| C5 | N1 | C2 | H29 | 179.0° | 180.0° |
| C5 | N1 | C12 | H37 | 2.3° | 90.4° |
| C5 | N1 | C12 | H36 | 117.7° | 29.7° |
| C5 | N1 | C12 | H35 | 122.3° | 149.7° |
| C5 | N4 | C3 | C6 | 179.4° | 180.0° |
| N4 | C5 | N1 | C12 | 178.6° | 179.7° |
| N4 | C5 | C13 | C28 | 116.1° | 38.5° |
| C3 | C6 | C7 | C11 | 179.3° | 179.9° |
| C3 | C6 | C7 | C8 | 179.4° | 179.9° |
| C3 | C6 | C11 | C10 | 179.8° | 180.0° |
| C3 | C6 | C11 | H34 | 0.2° | 0.1° |
| C6 | C3 | C2 | H29 | 0.6° | 0.0° |
| C3 | C6 | C7 | H30 | 0.5° | 0.1° |
| C6 | C7 | C8 | H30 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.2° |
| C7 | C6 | C11 | C10 | 0.5° | 0.0° |
| C7 | C6 | C11 | H34 | 179.5° | 179.9° |
| C6 | C7 | C8 | H31 | 179.5° | 180.0° |
| C7 | C8 | C9 | H31 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.9° | 0.4° |
| C8 | C7 | C6 | C11 | 0.1° | 0.0° |
| C7 | C8 | C9 | H32 | 179.1° | 180.0° |
| C8 | C9 | C10 | H32 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 0.5° | 0.5° |
| C8 | C9 | C10 | H33 | 179.5° | 179.8° |
| C9 | C8 | C7 | H30 | 179.5° | 179.8° |
| C9 | C10 | C11 | C6 | 0.2° | 0.3° |
| C9 | C10 | C11 | H33 | 180.0° | 179.8° |
| C9 | C10 | C11 | H34 | 179.8° | 179.8° |
| C10 | C9 | C8 | H31 | 179.1° | 179.8° |
| C6 | C11 | C10 | H34 | 180.0° | 179.9° |
| C6 | C11 | C10 | H33 | 179.8° | 180.0° |
| C11 | C6 | C7 | H30 | 179.8° | 180.0° |
| C11 | C10 | C9 | H32 | 179.5° | 179.9° |
| C12 | N1 | C5 | C13 | 3.0° | 0.2° |
| C12 | N1 | C2 | H29 | 1.0° | 0.3° |
| N1 | C12 | H37 | H36 | 120.0° | 120.1° |
| N1 | C12 | H37 | H35 | 120.0° | 120.0° |
| N1 | C12 | H36 | H35 | 120.0° | 120.0° |
| C5 | C13 | C28 | C16 | 2.8° | 91.6° |
| C14 | C15 | C16 | H39 | 180.0° | 179.7° |
| C14 | C15 | C16 | N17 | 2.1° | 0.3° |
| C15 | C14 | C18 | H38 | 180.0° | 179.9° |
| C15 | C14 | C18 | N19 | 0.5° | 0.6° |
| C15 | C14 | C18 | N22 | 177.7° | 179.5° |
| C14 | C15 | C16 | C28 | 180.0° | 179.7° |
| C15 | C16 | N17 | C28 | 178.1° | 180.0° |
| C16 | C15 | C14 | C18 | 1.8° | 0.0° |
| C15 | C16 | N17 | N19 | 0.8° | 0.0° |
| C15 | C16 | C28 | C13 | 10.9° | 130.1° |
| C16 | C15 | C14 | H38 | 178.2° | 179.9° |
| C16 | N17 | N19 | C18 | 0.5° | 0.6° |
| C16 | N17 | N19 | C20 | 178.8° | 179.5° |
| N17 | C16 | C28 | C13 | 171.0° | 50.0° |
| N17 | C16 | C15 | H39 | 178.0° | 180.0° |
| C14 | C18 | N19 | N17 | 0.7° | 0.9° |
| C14 | C18 | N19 | N22 | 178.6° | 179.1° |
| C14 | C18 | N19 | C20 | 178.7° | 180.0° |
| C14 | C18 | N22 | C21 | 178.6° | 179.6° |
| C18 | C14 | C15 | H39 | 178.2° | 179.7° |
| N17 | N19 | C18 | C20 | 179.4° | 179.1° |
| N17 | N19 | C20 | C21 | 179.4° | 179.0° |
| N17 | N19 | C18 | N22 | 179.3° | 180.0° |
| N17 | N19 | C20 | C26 | 0.8° | 0.1° |
| N19 | N17 | C16 | C28 | 178.9° | 180.0° |
| C18 | N19 | C20 | C21 | 0.0° | 0.0° |
| N19 | C18 | N22 | C21 | 0.2° | 1.4° |
| C18 | N19 | C20 | C26 | 179.8° | 179.1° |
| N19 | C18 | C14 | H38 | 179.5° | 179.5° |
| N19 | C20 | C21 | C26 | 179.8° | 179.1° |
| C20 | N19 | C18 | N22 | 0.1° | 0.9° |
| N19 | C20 | C21 | N22 | 0.2° | 0.9° |
| N19 | C20 | C21 | C23 | 178.8° | 179.2° |
| N19 | C20 | C26 | O27 | 77.5° | 89.0° |
| N19 | C20 | C26 | H45 | 43.0° | 151.0° |
| N19 | C20 | C26 | H46 | 162.0° | 31.0° |
| C20 | C21 | N22 | C18 | 0.3° | 1.4° |
| C20 | C21 | N22 | C23 | 179.0° | 180.0° |
| C20 | C21 | C23 | C24 | 155.0° | 120.1° |
| C20 | C21 | C23 | C25 | 139.4° | 171.4° |
| C21 | C20 | C26 | O27 | 102.3° | 89.9° |
| C20 | C21 | C23 | H40 | 7.6° | 25.7° |
| C21 | C20 | C26 | H45 | 137.3° | 30.0° |
| C21 | C20 | C26 | H46 | 18.2° | 150.0° |
| C18 | N22 | C21 | C23 | 178.7° | 178.6° |
| N22 | C18 | C14 | H38 | 2.3° | 0.6° |
| N22 | C21 | C23 | C24 | 26.1° | 60.0° |
| N22 | C21 | C23 | C25 | 39.5° | 8.6° |
| N22 | C21 | C20 | C26 | 180.0° | 180.0° |
| N22 | C21 | C23 | H40 | 173.5° | 154.3° |
| C21 | C23 | C24 | C25 | 102.5° | 107.4° |
| C21 | C23 | C24 | H40 | 147.0° | 145.1° |
| C21 | C23 | C25 | H40 | 146.7° | 145.0° |
| C23 | C21 | C20 | C26 | 1.0° | 0.1° |
| C21 | C23 | C24 | H41 | 148.1° | 145.0° |
| C21 | C23 | C24 | H42 | 6.8° | 0.1° |
| C21 | C23 | C25 | H44 | 6.6° | 0.0° |
| C21 | C23 | C25 | H43 | 148.0° | 145.1° |
| C24 | C23 | C25 | H40 | 110.6° | 107.5° |
| C23 | C24 | C25 | H41 | 109.3° | 107.4° |
| C23 | C24 | C25 | H42 | 109.4° | 107.5° |
| C23 | C24 | H41 | H42 | 145.0° | 145.6° |
| C24 | C23 | C25 | H44 | 109.3° | 107.5° |
| C24 | C23 | C25 | H43 | 109.3° | 107.5° |
| C23 | C25 | H44 | H43 | 145.1° | 145.7° |
| C25 | C24 | H41 | H42 | 145.0° | 145.8° |
| C24 | C25 | H44 | H43 | 145.1° | 145.6° |
| C20 | C26 | O27 | H45 | 120.5° | 120.0° |
| C20 | C26 | O27 | H46 | 120.5° | 120.0° |
| C20 | C26 | H45 | H46 | 118.5° | 120.0° |
| C20 | C26 | O27 | H47 | 180.0° | 179.9° |
| O27 | C26 | H45 | H46 | 118.5° | 120.1° |
| C28 | C16 | C15 | H39 | 0.0° | 0.1° |
| H33 | C10 | C11 | H34 | 0.1° | 0.1° |
| H33 | C10 | C9 | H32 | 0.5° | 0.2° |
| H39 | C15 | C14 | H38 | 1.8° | 0.3° |
| H40 | C23 | C24 | H41 | 1.2° | 0.0° |
| H40 | C23 | C24 | H42 | 140.2° | 145.0° |
| H40 | C23 | C25 | H44 | 140.1° | 145.0° |
| H40 | C23 | C25 | H43 | 1.3° | 0.1° |
| H41 | C24 | C25 | H44 | 141.4° | 145.0° |
| H41 | C24 | C25 | H43 | 0.0° | 0.0° |
| H42 | C24 | C25 | H44 | 0.1° | 0.1° |
| H42 | C24 | C25 | H43 | 141.3° | 145.1° |
| H45 | C26 | O27 | H47 | 59.5° | 60.0° |
| H46 | C26 | O27 | H47 | 59.5° | 60.1° |
| H30 | C7 | C8 | H31 | 0.5° | 0.0° |
| H31 | C8 | C9 | H32 | 0.9° | 0.1° |
| H37 | C12 | H36 | H35 | 120.0° | 120.0° |
