IWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.44Å | Aromatic |
| N1 | C4 | sing | 1.34Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C3 | C5 | sing | 1.40Å | 1.47Å | Aromatic |
| C2 | N6 | sing | 1.35Å | 1.43Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.42Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.37Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.42Å | Aromatic |
| C8 | N10 | sing | 1.39Å | 1.44Å | |
| C4 | N11 | sing | 1.39Å | 1.44Å | |
| N11 | C12 | sing | 1.35Å | 1.42Å | |
| C12 | C13 | sing | 1.47Å | 1.53Å | |
| C12 | O14 | doub | 1.22Å | 1.20Å | |
| C13 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.38Å | Aromatic |
| C16 | N17 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | N18 | sing | 1.36Å | 1.34Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C19 | sing | 1.48Å | 1.52Å | |
| C19 | O20 | doub | 1.22Å | 1.25Å | |
| N18 | C21 | sing | 1.46Å | 1.46Å | |
| C19 | N22 | sing | 1.35Å | 1.41Å | |
| N22 | C23 | sing | 1.48Å | 1.47Å | |
| C23 | C24 | sing | 1.54Å | 1.47Å | |
| N22 | C25 | sing | 1.48Å | 1.46Å | |
| C24 | C25 | sing | 1.54Å | 1.49Å | |
| N10 | C26 | sing | 1.47Å | 1.59Å | |
| C26 | C27 | sing | 1.53Å | 1.63Å | |
| C27 | O28 | sing | 1.43Å | 0.77Å | |
| O28 | C29 | sing | 1.43Å | 1.56Å | |
| N10 | C30 | sing | 1.47Å | 0.84Å | |
| C29 | C30 | sing | 1.53Å | 1.66Å | |
| C16 | H34 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.08Å | 1.08Å | |
| C3 | H32 | sing | 1.08Å | 1.08Å | |
| N11 | H33 | sing | 0.97Å | 1.00Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 121.8° | 121.8° |
| N1 | C2 | N6 | 117.2° | 121.3° |
| N1 | C2 | H31 | 121.4° | 119.3° |
| N1 | C4 | C3 | 121.0° | 120.0° |
| N1 | C4 | N11 | 115.1° | 119.9° |
| C4 | C3 | C5 | 117.2° | 118.3° |
| C3 | C4 | N11 | 123.9° | 120.0° |
| C4 | C3 | H32 | 121.4° | 120.9° |
| C3 | C5 | N6 | 119.8° | 118.6° |
| C3 | C5 | N9 | 131.9° | 133.9° |
| C5 | C3 | H32 | 121.4° | 120.8° |
| C2 | N6 | C5 | 123.0° | 120.0° |
| C2 | N6 | N7 | 128.4° | 133.8° |
| N6 | C2 | H31 | 121.4° | 119.4° |
| C5 | N6 | N7 | 108.6° | 106.2° |
| N6 | C5 | N9 | 108.3° | 107.6° |
| N6 | N7 | C8 | 107.2° | 107.2° |
| N7 | C8 | N9 | 110.6° | 109.5° |
| N7 | C8 | N10 | 122.9° | 125.3° |
| C5 | N9 | C8 | 105.3° | 109.6° |
| N9 | C8 | N10 | 126.5° | 125.2° |
| C8 | N10 | C26 | 107.1° | 111.0° |
| C8 | N10 | C30 | 130.6° | 111.0° |
| C4 | N11 | C12 | 127.6° | 120.1° |
| C4 | N11 | H33 | 116.2° | 119.9° |
| N11 | C12 | C13 | 115.9° | 120.0° |
| N11 | C12 | O14 | 120.9° | 120.0° |
| C12 | N11 | H33 | 116.2° | 120.0° |
| C13 | C12 | O14 | 123.0° | 120.0° |
| C12 | C13 | C15 | 126.6° | 126.5° |
| C12 | C13 | N18 | 126.3° | 126.5° |
| C13 | C15 | C16 | 109.1° | 107.2° |
| C15 | C13 | N18 | 107.0° | 107.0° |
| C13 | C15 | C19 | 134.8° | 126.5° |
| C15 | C16 | N17 | 105.8° | 108.5° |
| C16 | C15 | C19 | 115.9° | 126.4° |
| C15 | C16 | H34 | 127.1° | 125.7° |
| C16 | N17 | N18 | 109.7° | 109.2° |
| N17 | C16 | H34 | 127.1° | 125.8° |
| C13 | N18 | N17 | 107.3° | 108.2° |
| C13 | N18 | C21 | 124.0° | 125.9° |
| N17 | N18 | C21 | 128.6° | 125.9° |
| C15 | C19 | O20 | 119.7° | 120.0° |
| C15 | C19 | N22 | 123.9° | 120.0° |
| O20 | C19 | N22 | 115.7° | 120.0° |
| N18 | C21 | H36 | 109.5° | 109.5° |
| N18 | C21 | H35 | 109.5° | 109.5° |
| N18 | C21 | H37 | 109.5° | 109.4° |
| C19 | N22 | C23 | 131.6° | 134.5° |
| C19 | N22 | C25 | 139.3° | 134.5° |
| N22 | C23 | C24 | 84.1° | 86.1° |
| C23 | N22 | C25 | 88.8° | 91.0° |
| N22 | C23 | H38 | 115.4° | 113.8° |
| N22 | C23 | H39 | 115.4° | 113.9° |
| C23 | C24 | C25 | 87.5° | 86.3° |
| C24 | C23 | H38 | 115.4° | 113.8° |
| C24 | C23 | H39 | 115.4° | 113.7° |
| C23 | C24 | H41 | 114.7° | 113.8° |
| C23 | C24 | H40 | 114.6° | 113.7° |
| N22 | C25 | C24 | 83.6° | 86.1° |
| N22 | C25 | H43 | 115.5° | 113.8° |
| N22 | C25 | H42 | 115.5° | 113.9° |
| C25 | C24 | H41 | 114.6° | 113.8° |
| C25 | C24 | H40 | 114.7° | 113.7° |
| C24 | C25 | H43 | 115.5° | 113.8° |
| C24 | C25 | H42 | 115.5° | 113.7° |
| N10 | C26 | C27 | 112.5° | 109.3° |
| C26 | N10 | C30 | 118.1° | 110.7° |
| N10 | C26 | H44 | 108.7° | 109.5° |
| N10 | C26 | H45 | 108.7° | 109.6° |
| C26 | C27 | O28 | 110.6° | 109.3° |
| C27 | C26 | H44 | 108.7° | 109.5° |
| C27 | C26 | H45 | 108.7° | 109.5° |
| C26 | C27 | H46 | 109.2° | 109.5° |
| C26 | C27 | H47 | 109.2° | 109.5° |
| C27 | O28 | C29 | 118.2° | 113.8° |
| O28 | C27 | H46 | 109.2° | 109.5° |
| O28 | C27 | H47 | 109.2° | 109.4° |
| O28 | C29 | C30 | 113.7° | 109.3° |
| O28 | C29 | H48 | 108.4° | 109.5° |
| O28 | C29 | H49 | 108.4° | 109.5° |
| N10 | C30 | C29 | 117.7° | 109.2° |
| N10 | C30 | H51 | 107.4° | 109.5° |
| N10 | C30 | H50 | 107.4° | 109.5° |
| C30 | C29 | H48 | 108.4° | 109.5° |
| C30 | C29 | H49 | 108.4° | 109.5° |
| C29 | C30 | H51 | 107.4° | 109.5° |
| C29 | C30 | H50 | 107.4° | 109.5° |
| H36 | C21 | H35 | 109.5° | 109.4° |
| H36 | C21 | H37 | 109.4° | 109.5° |
| H35 | C21 | H37 | 109.5° | 109.5° |
| H38 | C23 | H39 | 109.5° | 113.0° |
| H41 | C24 | H40 | 109.4° | 113.0° |
| H43 | C25 | H42 | 109.5° | 113.0° |
| H44 | C26 | H45 | 109.5° | 109.5° |
| H46 | C27 | H47 | 109.4° | 109.5° |
| H48 | C29 | H49 | 109.5° | 109.5° |
| H51 | C30 | H50 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C4 | C3 | 0.7° | 0.1° |
| N1 | C2 | N6 | H31 | 180.0° | 179.9° |
| N1 | C2 | N6 | C5 | 0.4° | 0.0° |
| N1 | C2 | N6 | N7 | 177.1° | 179.9° |
| C2 | N1 | C4 | N11 | 179.6° | 180.0° |
| N1 | C4 | C3 | N11 | 178.7° | 179.9° |
| N1 | C4 | C3 | C5 | 1.3° | 0.0° |
| C4 | N1 | C2 | N6 | 0.1° | 0.0° |
| N1 | C4 | N11 | C12 | 175.4° | 0.1° |
| C4 | N1 | C2 | H31 | 179.8° | 180.0° |
| N1 | C4 | C3 | H32 | 178.8° | 179.9° |
| N1 | C4 | N11 | H33 | 4.6° | 180.0° |
| C4 | C3 | C5 | H32 | 180.0° | 180.0° |
| C4 | C3 | C5 | N6 | 1.0° | 0.0° |
| C4 | C3 | C5 | N9 | 178.9° | 180.0° |
| C3 | C4 | N11 | C12 | 5.8° | 179.9° |
| C3 | C4 | N11 | H33 | 174.2° | 0.0° |
| C3 | C5 | N6 | C2 | 0.2° | 0.0° |
| C3 | C5 | N6 | N9 | 178.3° | 180.0° |
| C3 | C5 | N6 | N7 | 177.1° | 180.0° |
| C3 | C5 | N9 | C8 | 177.9° | 180.0° |
| C5 | C3 | C4 | N11 | 180.0° | 180.0° |
| C2 | N6 | C5 | N7 | 177.3° | 179.9° |
| C2 | N6 | N7 | C8 | 178.9° | 180.0° |
| C2 | N6 | C5 | N9 | 178.5° | 180.0° |
| C5 | N6 | N7 | C8 | 1.8° | 0.0° |
| N6 | C5 | N9 | C8 | 0.2° | 0.0° |
| C5 | N6 | C2 | H31 | 179.6° | 179.9° |
| N6 | C5 | C3 | H32 | 179.0° | 180.0° |
| N7 | N6 | C5 | N9 | 1.2° | 0.0° |
| N6 | N7 | C8 | N9 | 1.7° | 0.0° |
| N6 | N7 | C8 | N10 | 178.8° | 180.0° |
| N7 | N6 | C2 | H31 | 2.8° | 0.0° |
| N7 | C8 | N9 | C5 | 1.0° | 0.0° |
| N7 | C8 | N9 | N10 | 179.4° | 180.0° |
| N7 | C8 | N10 | C26 | 168.7° | 0.0° |
| N7 | C8 | N10 | C30 | 35.6° | 123.6° |
| C5 | N9 | C8 | N10 | 179.6° | 180.0° |
| N9 | C5 | C3 | H32 | 1.1° | 0.0° |
| N9 | C8 | N10 | C26 | 10.7° | 180.0° |
| N9 | C8 | N10 | C30 | 145.1° | 56.5° |
| C8 | N10 | C26 | C30 | 159.3° | 123.7° |
| C8 | N10 | C26 | C27 | 161.6° | 177.6° |
| C8 | N10 | C30 | C29 | 179.7° | 177.7° |
| C8 | N10 | C26 | H44 | 77.9° | 57.7° |
| C8 | N10 | C26 | H45 | 41.2° | 62.4° |
| C8 | N10 | C30 | H51 | 58.5° | 57.7° |
| C8 | N10 | C30 | H50 | 59.1° | 62.4° |
| C4 | N11 | C12 | H33 | 180.0° | 179.9° |
| C4 | N11 | C12 | C13 | 178.4° | 174.7° |
| C4 | N11 | C12 | O14 | 4.2° | 5.3° |
| N11 | C4 | C3 | H32 | 0.0° | 0.0° |
| N11 | C12 | C13 | O14 | 174.1° | 179.9° |
| N11 | C12 | C13 | C15 | 41.3° | 90.5° |
| N11 | C12 | C13 | N18 | 143.3° | 89.2° |
| C12 | C13 | C15 | N18 | 176.2° | 179.8° |
| C12 | C13 | C15 | C16 | 172.3° | 179.7° |
| C12 | C13 | N18 | N17 | 179.1° | 179.7° |
| C12 | C13 | C15 | C19 | 2.2° | 0.2° |
| C12 | C13 | N18 | C21 | 4.0° | 0.3° |
| C13 | C12 | N11 | H33 | 1.6° | 5.2° |
| O14 | C12 | C13 | C15 | 132.8° | 89.6° |
| O14 | C12 | C13 | N18 | 42.6° | 90.7° |
| O14 | C12 | N11 | H33 | 175.8° | 174.7° |
| C13 | C15 | C16 | C19 | 175.7° | 179.9° |
| C13 | C15 | C16 | N17 | 9.2° | 0.0° |
| C15 | C13 | N18 | N17 | 3.0° | 0.0° |
| C13 | C15 | C19 | O20 | 33.9° | 0.0° |
| C15 | C13 | N18 | C21 | 179.8° | 180.0° |
| C13 | C15 | C19 | N22 | 156.5° | 180.0° |
| C13 | C15 | C16 | H34 | 170.8° | 179.9° |
| C15 | C16 | N17 | H34 | 180.0° | 180.0° |
| C16 | C15 | C13 | N18 | 3.8° | 0.0° |
| C15 | C16 | N17 | N18 | 11.1° | 0.0° |
| C16 | C15 | C19 | O20 | 151.8° | 180.0° |
| C16 | C15 | C19 | N22 | 17.7° | 0.0° |
| C16 | N17 | N18 | C13 | 9.0° | 0.0° |
| N17 | C16 | C15 | C19 | 175.1° | 180.0° |
| C16 | N17 | N18 | C21 | 174.4° | 180.0° |
| C13 | N18 | N17 | C21 | 176.6° | 180.0° |
| N18 | C13 | C15 | C19 | 178.4° | 180.0° |
| C13 | N18 | C21 | H36 | 176.1° | 95.0° |
| C13 | N18 | C21 | H35 | 63.9° | 145.1° |
| C13 | N18 | C21 | H37 | 56.1° | 25.0° |
| N18 | N17 | C16 | H34 | 168.9° | 180.0° |
| N17 | N18 | C21 | H36 | 0.0° | 85.0° |
| N17 | N18 | C21 | H35 | 120.0° | 34.9° |
| N17 | N18 | C21 | H37 | 120.0° | 155.0° |
| C15 | C19 | O20 | N22 | 170.4° | 180.0° |
| C15 | C19 | N22 | C23 | 175.3° | 180.0° |
| C15 | C19 | N22 | C25 | 12.8° | 0.0° |
| C19 | C15 | C16 | H34 | 4.9° | 0.0° |
| O20 | C19 | N22 | C23 | 5.3° | 0.0° |
| O20 | C19 | N22 | C25 | 177.3° | 180.0° |
| N18 | C21 | H36 | H35 | 120.0° | 120.0° |
| N18 | C21 | H36 | H37 | 120.0° | 120.0° |
| N18 | C21 | H35 | H37 | 120.0° | 120.0° |
| C19 | N22 | C23 | C25 | 174.7° | 180.0° |
| C19 | N22 | C23 | C24 | 144.8° | 155.4° |
| C19 | N22 | C25 | C24 | 144.4° | 155.4° |
| C19 | N22 | C23 | H38 | 99.8° | 41.0° |
| C19 | N22 | C23 | H39 | 29.5° | 90.4° |
| C19 | N22 | C25 | H43 | 29.1° | 90.3° |
| C19 | N22 | C25 | H42 | 100.4° | 41.1° |
| N22 | C23 | C24 | H38 | 115.3° | 114.3° |
| N22 | C23 | C24 | H39 | 115.3° | 114.4° |
| C23 | N22 | C25 | C24 | 29.6° | 24.6° |
| N22 | C23 | H38 | H39 | 132.2° | 131.8° |
| N22 | C23 | C24 | H41 | 145.4° | 138.0° |
| N22 | C23 | C24 | H40 | 86.7° | 90.7° |
| C23 | N22 | C25 | H43 | 144.8° | 89.7° |
| C23 | N22 | C25 | H42 | 85.6° | 138.9° |
| C23 | C24 | C25 | H41 | 116.1° | 114.4° |
| C23 | C24 | C25 | H40 | 116.1° | 114.3° |
| C24 | C23 | H38 | H39 | 132.2° | 131.7° |
| C23 | C24 | H41 | H40 | 130.5° | 131.6° |
| C23 | C24 | C25 | H43 | 144.7° | 90.7° |
| C23 | C24 | C25 | H42 | 85.8° | 138.0° |
| N22 | C25 | C24 | H43 | 115.3° | 114.3° |
| N22 | C25 | C24 | H42 | 115.2° | 114.4° |
| C25 | N22 | C23 | H38 | 85.5° | 139.0° |
| C25 | N22 | C23 | H39 | 145.2° | 89.6° |
| N22 | C25 | C24 | H41 | 145.5° | 138.0° |
| N22 | C25 | C24 | H40 | 86.6° | 90.7° |
| N22 | C25 | H43 | H42 | 132.4° | 131.9° |
| C25 | C24 | C23 | H38 | 86.0° | 137.9° |
| C25 | C24 | C23 | H39 | 144.7° | 90.8° |
| C25 | C24 | H41 | H40 | 130.5° | 131.7° |
| C24 | C25 | H43 | H42 | 132.4° | 131.6° |
| N10 | C26 | C27 | H44 | 120.5° | 119.9° |
| N10 | C26 | C27 | H45 | 120.4° | 120.0° |
| N10 | C26 | C27 | O28 | 55.5° | 56.9° |
| C26 | N10 | C30 | C29 | 26.7° | 58.7° |
| N10 | C26 | H44 | H45 | 118.6° | 120.2° |
| N10 | C26 | C27 | H46 | 175.7° | 176.8° |
| N10 | C26 | C27 | H47 | 64.7° | 63.0° |
| C26 | N10 | C30 | H51 | 147.9° | 178.6° |
| C26 | N10 | C30 | H50 | 94.5° | 61.3° |
| C26 | C27 | O28 | H46 | 120.2° | 120.0° |
| C26 | C27 | O28 | H47 | 120.2° | 119.9° |
| C26 | C27 | O28 | C29 | 53.5° | 58.6° |
| C27 | C26 | N10 | C30 | 39.1° | 58.7° |
| C27 | C26 | H44 | H45 | 118.6° | 120.1° |
| C26 | C27 | H46 | H47 | 119.5° | 120.2° |
| C27 | O28 | C29 | C30 | 40.2° | 58.6° |
| O28 | C27 | C26 | H44 | 65.0° | 176.7° |
| O28 | C27 | C26 | H45 | 176.0° | 63.2° |
| O28 | C27 | H46 | H47 | 119.5° | 120.0° |
| C27 | O28 | C29 | H48 | 160.9° | 178.6° |
| C27 | O28 | C29 | H49 | 80.4° | 61.3° |
| O28 | C29 | C30 | N10 | 20.6° | 56.9° |
| O28 | C29 | C30 | H48 | 120.6° | 120.0° |
| O28 | C29 | C30 | H49 | 120.6° | 119.9° |
| C29 | O28 | C27 | H46 | 173.7° | 178.6° |
| C29 | O28 | C27 | H47 | 66.7° | 61.3° |
| O28 | C29 | H48 | H49 | 118.0° | 120.1° |
| O28 | C29 | C30 | H51 | 141.7° | 176.8° |
| O28 | C29 | C30 | H50 | 100.6° | 63.1° |
| N10 | C30 | C29 | H51 | 121.2° | 119.9° |
| N10 | C30 | C29 | H50 | 121.2° | 120.0° |
| C30 | N10 | C26 | H44 | 81.4° | 178.6° |
| C30 | N10 | C26 | H45 | 159.6° | 61.3° |
| N10 | C30 | C29 | H48 | 141.2° | 176.8° |
| N10 | C30 | C29 | H49 | 100.0° | 63.1° |
| N10 | C30 | H51 | H50 | 116.3° | 120.1° |
| C30 | C29 | H48 | H49 | 118.1° | 120.1° |
| C29 | C30 | H51 | H50 | 116.3° | 120.1° |
| H36 | C21 | H35 | H37 | 120.0° | 120.0° |
| H38 | C23 | C24 | H41 | 30.1° | 107.7° |
| H38 | C23 | C24 | H40 | 157.9° | 23.6° |
| H39 | C23 | C24 | H41 | 99.3° | 23.6° |
| H39 | C23 | C24 | H40 | 28.6° | 154.9° |
| H41 | C24 | C25 | H43 | 99.2° | 23.6° |
| H41 | C24 | C25 | H42 | 30.3° | 107.6° |
| H40 | C24 | C25 | H43 | 28.6° | 155.0° |
| H40 | C24 | C25 | H42 | 158.1° | 23.7° |
| H44 | C26 | C27 | H46 | 55.2° | 63.3° |
| H44 | C26 | C27 | H47 | 174.8° | 56.9° |
| H45 | C26 | C27 | H46 | 63.9° | 56.8° |
| H45 | C26 | C27 | H47 | 55.8° | 176.9° |
| H48 | C29 | C30 | H51 | 97.6° | 63.3° |
| H48 | C29 | C30 | H50 | 20.0° | 56.9° |
| H49 | C29 | C30 | H51 | 21.1° | 56.9° |
| H49 | C29 | C30 | H50 | 138.8° | 177.0° |
