NOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.54Å | |
| N1 | C6 | sing | 1.47Å | 1.53Å | |
| N1 | O7 | sing | 1.46Å | 1.41Å | |
| N1 | C8 | sing | 1.47Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | N16 | sing | 1.40Å | 1.48Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| N16 | C17 | sing | 1.35Å | 1.38Å | |
| N16 | HN6 | sing | 0.97Å | 1.02Å | |
| C17 | O18 | doub | 1.21Å | 1.23Å | |
| C17 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C22 | O23 | sing | 1.34Å | 1.25Å | |
| C22 | O24 | doub | 1.21Å | 1.25Å | |
| O23 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 110.0° | 109.7° |
| C2 | N1 | O7 | 110.1° | 109.4° |
| C2 | N1 | C8 | 109.5° | 109.4° |
| N1 | C2 | C3 | 109.7° | 109.6° |
| N1 | C2 | H21 | 112.1° | 109.6° |
| N1 | C2 | H22 | 112.1° | 109.3° |
| C6 | N1 | O7 | 109.3° | 109.4° |
| C6 | N1 | C8 | 110.5° | 109.4° |
| N1 | C6 | C5 | 110.5° | 109.6° |
| N1 | C6 | H61 | 111.9° | 109.4° |
| N1 | C6 | H62 | 111.8° | 109.4° |
| O7 | N1 | C8 | 107.4° | 109.5° |
| N1 | C8 | C9 | 113.5° | 109.5° |
| N1 | C8 | H81 | 110.7° | 109.5° |
| N1 | C8 | H82 | 110.7° | 109.5° |
| C3 | C2 | H21 | 112.1° | 109.4° |
| C3 | C2 | H22 | 112.1° | 109.4° |
| C2 | C3 | C4 | 111.3° | 109.2° |
| C2 | C3 | H31 | 111.6° | 109.5° |
| C2 | C3 | H32 | 111.6° | 109.5° |
| H21 | C2 | H22 | 98.4° | 109.5° |
| C4 | C3 | H31 | 111.6° | 109.5° |
| C4 | C3 | H32 | 111.5° | 109.5° |
| C3 | C4 | C5 | 111.9° | 109.1° |
| C3 | C4 | H41 | 111.3° | 109.5° |
| C3 | C4 | H42 | 111.3° | 109.5° |
| H31 | C3 | H32 | 98.8° | 109.5° |
| C5 | C4 | H41 | 111.3° | 109.5° |
| C5 | C4 | H42 | 111.3° | 109.6° |
| C4 | C5 | C6 | 113.1° | 109.2° |
| C4 | C5 | H51 | 110.9° | 109.6° |
| C4 | C5 | H52 | 110.8° | 109.5° |
| H41 | C4 | H42 | 99.1° | 109.6° |
| C6 | C5 | H51 | 110.9° | 109.5° |
| C6 | C5 | H52 | 110.9° | 109.5° |
| C5 | C6 | H61 | 111.8° | 109.4° |
| C5 | C6 | H62 | 111.8° | 109.5° |
| H51 | C5 | H52 | 99.4° | 109.5° |
| H61 | C6 | H62 | 98.5° | 109.4° |
| C9 | C8 | H81 | 110.7° | 109.4° |
| C9 | C8 | H82 | 110.7° | 109.5° |
| C8 | C9 | C10 | 106.6° | 109.4° |
| C8 | C9 | H91 | 113.3° | 109.4° |
| C8 | C9 | H92 | 113.3° | 109.5° |
| H81 | C8 | H82 | 99.6° | 109.5° |
| C10 | C9 | H91 | 113.3° | 109.5° |
| C10 | C9 | H92 | 113.3° | 109.5° |
| C9 | C10 | C11 | 120.9° | 119.9° |
| C9 | C10 | C15 | 120.7° | 119.9° |
| H91 | C9 | H92 | 97.1° | 109.5° |
| C11 | C10 | C15 | 118.4° | 120.2° |
| C10 | C11 | C12 | 121.1° | 120.1° |
| C10 | C11 | H11 | 118.6° | 119.9° |
| C10 | C15 | C14 | 121.3° | 120.0° |
| C10 | C15 | H15 | 119.1° | 120.0° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C11 | C12 | C13 | 120.8° | 119.9° |
| C11 | C12 | H12 | 119.8° | 120.1° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | C14 | 117.5° | 119.9° |
| C12 | C13 | N16 | 123.1° | 120.0° |
| C14 | C13 | N16 | 118.5° | 120.1° |
| C13 | C14 | C15 | 120.9° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.1° |
| C13 | N16 | C17 | 125.4° | 120.0° |
| C13 | N16 | HN6 | 121.2° | 120.0° |
| C15 | C14 | H14 | 119.0° | 120.0° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C17 | N16 | HN6 | 113.4° | 120.0° |
| N16 | C17 | O18 | 120.1° | 120.0° |
| N16 | C17 | C19 | 120.5° | 120.0° |
| O18 | C17 | C19 | 119.3° | 120.0° |
| C17 | C19 | C20 | 112.4° | 109.4° |
| C17 | C19 | H191 | 111.1° | 109.5° |
| C17 | C19 | H192 | 111.1° | 109.5° |
| C20 | C19 | H191 | 111.2° | 109.5° |
| C20 | C19 | H192 | 111.2° | 109.5° |
| C19 | C20 | C21 | 114.6° | 109.4° |
| C19 | C20 | H201 | 110.4° | 109.5° |
| C19 | C20 | H202 | 110.3° | 109.4° |
| H191 | C19 | H192 | 99.2° | 109.5° |
| C21 | C20 | H201 | 110.4° | 109.5° |
| C21 | C20 | H202 | 110.4° | 109.5° |
| C20 | C21 | C22 | 113.1° | 109.5° |
| C20 | C21 | H211 | 110.8° | 109.5° |
| C20 | C21 | H212 | 110.9° | 109.5° |
| H201 | C20 | H202 | 99.9° | 109.5° |
| C22 | C21 | H211 | 110.9° | 109.5° |
| C22 | C21 | H212 | 110.9° | 109.5° |
| C21 | C22 | O23 | 119.1° | 120.0° |
| C21 | C22 | O24 | 119.2° | 120.0° |
| H211 | C21 | H212 | 99.5° | 109.5° |
| O23 | C22 | O24 | 121.7° | 120.0° |
| C22 | O23 | HO3 | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | O7 | 121.0° | 120.1° |
| C2 | N1 | C6 | C8 | 121.0° | 120.0° |
| C2 | N1 | O7 | C8 | 119.2° | 119.9° |
| N1 | C2 | C3 | H21 | 125.2° | 120.1° |
| N1 | C2 | C3 | H22 | 125.3° | 119.9° |
| N1 | C2 | H21 | H22 | 118.0° | 119.9° |
| N1 | C2 | C3 | C4 | 59.4° | 60.1° |
| N1 | C2 | C3 | H31 | 175.3° | 59.9° |
| N1 | C2 | C3 | H32 | 65.9° | 180.0° |
| C2 | N1 | C6 | C5 | 57.2° | 63.2° |
| C2 | N1 | C6 | H61 | 177.6° | 176.8° |
| C2 | N1 | C6 | H62 | 68.1° | 56.9° |
| C2 | N1 | C8 | C9 | 64.5° | 54.9° |
| C2 | N1 | C8 | H81 | 170.2° | 174.8° |
| C2 | N1 | C8 | H82 | 60.7° | 65.1° |
| C6 | N1 | O7 | C8 | 119.9° | 119.9° |
| C6 | N1 | C2 | C3 | 61.4° | 63.2° |
| C6 | N1 | C2 | H21 | 63.8° | 56.8° |
| C6 | N1 | C2 | H22 | 173.3° | 176.8° |
| N1 | C6 | C5 | C4 | 51.8° | 60.0° |
| N1 | C6 | C5 | H61 | 125.3° | 120.0° |
| N1 | C6 | C5 | H62 | 125.3° | 120.1° |
| N1 | C6 | C5 | H51 | 177.0° | 60.0° |
| N1 | C6 | C5 | H52 | 73.5° | 179.9° |
| N1 | C6 | H61 | H62 | 117.8° | 119.9° |
| C6 | N1 | C8 | C9 | 56.8° | 175.1° |
| C6 | N1 | C8 | H81 | 68.4° | 64.9° |
| C6 | N1 | C8 | H82 | 177.9° | 55.1° |
| O7 | N1 | C2 | C3 | 59.1° | 56.8° |
| O7 | N1 | C2 | H21 | 175.7° | 176.9° |
| O7 | N1 | C2 | H22 | 66.2° | 63.1° |
| O7 | N1 | C6 | C5 | 63.9° | 56.8° |
| O7 | N1 | C6 | H61 | 61.4° | 63.2° |
| O7 | N1 | C6 | H62 | 170.9° | 177.0° |
| O7 | N1 | C8 | C9 | 175.9° | 65.0° |
| O7 | N1 | C8 | H81 | 50.6° | 55.0° |
| O7 | N1 | C8 | H82 | 58.8° | 175.0° |
| C8 | N1 | C2 | C3 | 177.0° | 176.7° |
| C8 | N1 | C2 | H21 | 57.8° | 63.2° |
| C8 | N1 | C2 | H22 | 51.7° | 56.8° |
| C8 | N1 | C6 | C5 | 178.2° | 176.7° |
| C8 | N1 | C6 | H61 | 56.6° | 56.7° |
| C8 | N1 | C6 | H62 | 52.9° | 63.1° |
| N1 | C8 | C9 | H81 | 125.2° | 119.9° |
| N1 | C8 | C9 | H82 | 125.3° | 120.0° |
| N1 | C8 | H81 | H82 | 116.6° | 120.1° |
| N1 | C8 | C9 | C10 | 178.8° | 180.0° |
| N1 | C8 | C9 | H91 | 53.5° | 60.1° |
| N1 | C8 | C9 | H92 | 55.9° | 60.0° |
| C3 | C2 | H21 | H22 | 118.0° | 119.9° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 119.9° |
| C2 | C3 | H31 | H32 | 117.5° | 120.1° |
| C2 | C3 | C4 | C5 | 53.4° | 57.0° |
| C2 | C3 | C4 | H41 | 71.8° | 176.8° |
| C2 | C3 | C4 | H42 | 178.6° | 62.9° |
| H21 | C2 | C3 | C4 | 65.8° | 60.1° |
| H21 | C2 | C3 | H31 | 59.5° | 180.0° |
| H21 | C2 | C3 | H32 | 168.9° | 59.9° |
| H22 | C2 | C3 | C4 | 175.3° | 180.0° |
| H22 | C2 | C3 | H31 | 50.0° | 60.0° |
| H22 | C2 | C3 | H32 | 59.4° | 60.1° |
| C4 | C3 | H31 | H32 | 117.4° | 120.1° |
| C3 | C4 | C5 | H41 | 125.3° | 119.9° |
| C3 | C4 | C5 | H42 | 125.2° | 119.8° |
| C3 | C4 | H41 | H42 | 117.2° | 120.2° |
| C3 | C4 | C5 | C6 | 49.9° | 57.0° |
| C3 | C4 | C5 | H51 | 175.1° | 63.0° |
| C3 | C4 | C5 | H52 | 75.4° | 176.9° |
| H31 | C3 | C4 | C5 | 178.7° | 63.0° |
| H31 | C3 | C4 | H41 | 53.5° | 56.9° |
| H31 | C3 | C4 | H42 | 56.0° | 177.1° |
| H32 | C3 | C4 | C5 | 71.9° | 176.9° |
| H32 | C3 | C4 | H41 | 162.9° | 63.2° |
| H32 | C3 | C4 | H42 | 53.3° | 57.0° |
| C5 | C4 | H41 | H42 | 117.2° | 120.3° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.2° | 119.9° |
| C4 | C5 | H51 | H52 | 116.7° | 120.1° |
| C4 | C5 | C6 | H61 | 177.1° | 180.0° |
| C4 | C5 | C6 | H62 | 73.5° | 60.1° |
| H41 | C4 | C5 | C6 | 75.4° | 176.8° |
| H41 | C4 | C5 | H51 | 49.8° | 56.8° |
| H41 | C4 | C5 | H52 | 159.3° | 63.3° |
| H42 | C4 | C5 | C6 | 175.1° | 62.9° |
| H42 | C4 | C5 | H51 | 59.6° | 177.2° |
| H42 | C4 | C5 | H52 | 49.8° | 57.0° |
| C6 | C5 | H51 | H52 | 116.8° | 120.1° |
| C5 | C6 | H61 | H62 | 117.7° | 120.0° |
| H51 | C5 | C6 | H61 | 57.7° | 60.1° |
| H51 | C5 | C6 | H62 | 51.8° | 179.9° |
| H52 | C5 | C6 | H61 | 51.8° | 60.1° |
| H52 | C5 | C6 | H62 | 161.2° | 59.8° |
| C9 | C8 | H81 | H82 | 116.6° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 119.9° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 119.2° | 120.0° |
| C8 | C9 | C10 | C11 | 102.9° | 90.1° |
| C8 | C9 | C10 | C15 | 75.2° | 90.0° |
| H81 | C8 | C9 | C10 | 56.0° | 60.1° |
| H81 | C8 | C9 | H91 | 178.7° | 180.0° |
| H81 | C8 | C9 | H92 | 69.3° | 60.0° |
| H82 | C8 | C9 | C10 | 53.5° | 60.0° |
| H82 | C8 | C9 | H91 | 71.8° | 60.0° |
| H82 | C8 | C9 | H92 | 178.8° | 180.0° |
| C10 | C9 | H91 | H92 | 119.2° | 120.1° |
| C9 | C10 | C11 | C15 | 178.2° | 179.9° |
| C9 | C10 | C11 | C12 | 177.7° | 180.0° |
| C9 | C10 | C11 | H11 | 2.4° | 0.1° |
| C9 | C10 | C15 | C14 | 178.1° | 179.8° |
| C9 | C10 | C15 | H15 | 1.9° | 0.0° |
| H91 | C9 | C10 | C11 | 22.3° | 150.0° |
| H91 | C9 | C10 | C15 | 159.5° | 29.9° |
| H92 | C9 | C10 | C11 | 131.8° | 29.9° |
| H92 | C9 | C10 | C15 | 50.1° | 150.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H12 | 179.7° | 179.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.3° |
| C11 | C10 | C15 | H15 | 179.9° | 180.0° |
| C15 | C10 | C11 | C12 | 0.5° | 0.0° |
| C15 | C10 | C11 | H11 | 179.4° | 180.0° |
| C10 | C15 | C14 | C13 | 0.5° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C10 | C15 | C14 | H14 | 179.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C11 | C12 | C13 | N16 | 169.1° | 180.0° |
| H11 | C11 | C12 | C13 | 179.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| C12 | C13 | C14 | N16 | 169.8° | 179.7° |
| C12 | C13 | C14 | C15 | 0.7° | 0.5° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C12 | C13 | N16 | C17 | 2.3° | 37.2° |
| C12 | C13 | N16 | HN6 | 177.7° | 142.8° |
| H12 | C12 | C13 | C14 | 179.7° | 179.7° |
| H12 | C12 | C13 | N16 | 11.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.5° |
| C13 | C14 | C15 | H15 | 179.5° | 179.7° |
| C14 | C13 | N16 | C17 | 166.9° | 143.0° |
| C14 | C13 | N16 | HN6 | 13.1° | 36.9° |
| N16 | C13 | C14 | C15 | 169.2° | 179.7° |
| N16 | C13 | C14 | H14 | 10.8° | 0.3° |
| C13 | N16 | C17 | HN6 | 180.0° | 179.9° |
| C13 | N16 | C17 | O18 | 5.9° | 5.6° |
| C13 | N16 | C17 | C19 | 179.4° | 174.5° |
| H14 | C14 | C15 | H15 | 0.5° | 0.3° |
| N16 | C17 | O18 | C19 | 174.7° | 179.9° |
| N16 | C17 | C19 | C20 | 148.9° | 180.0° |
| N16 | C17 | C19 | H191 | 85.8° | 60.0° |
| N16 | C17 | C19 | H192 | 23.7° | 60.0° |
| HN6 | N16 | C17 | O18 | 174.1° | 174.3° |
| HN6 | N16 | C17 | C19 | 0.6° | 5.6° |
| O18 | C17 | C19 | C20 | 25.8° | 0.1° |
| O18 | C17 | C19 | H191 | 99.5° | 120.1° |
| O18 | C17 | C19 | H192 | 151.0° | 119.9° |
| C17 | C19 | C20 | H191 | 125.3° | 120.0° |
| C17 | C19 | C20 | H192 | 125.2° | 120.0° |
| C17 | C19 | H191 | H192 | 117.0° | 120.0° |
| C17 | C19 | C20 | C21 | 143.0° | 180.0° |
| C17 | C19 | C20 | H201 | 91.7° | 60.0° |
| C17 | C19 | C20 | H202 | 17.7° | 60.0° |
| C20 | C19 | H191 | H192 | 117.1° | 120.0° |
| C19 | C20 | C21 | H201 | 125.3° | 120.0° |
| C19 | C20 | C21 | H202 | 125.2° | 119.9° |
| C19 | C20 | H201 | H202 | 116.1° | 120.0° |
| C19 | C20 | C21 | C22 | 137.5° | 180.0° |
| C19 | C20 | C21 | H211 | 12.3° | 60.0° |
| C19 | C20 | C21 | H212 | 97.2° | 60.0° |
| H191 | C19 | C20 | C21 | 17.7° | 60.0° |
| H191 | C19 | C20 | H201 | 143.0° | 180.0° |
| H191 | C19 | C20 | H202 | 107.6° | 60.0° |
| H192 | C19 | C20 | C21 | 91.8° | 60.0° |
| H192 | C19 | C20 | H201 | 33.5° | 60.0° |
| H192 | C19 | C20 | H202 | 142.9° | 180.0° |
| C21 | C20 | H201 | H202 | 116.2° | 120.1° |
| C20 | C21 | C22 | H211 | 125.2° | 120.0° |
| C20 | C21 | C22 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H212 | 116.7° | 120.0° |
| C20 | C21 | C22 | O23 | 23.3° | 180.0° |
| C20 | C21 | C22 | O24 | 156.9° | 0.1° |
| H201 | C20 | C21 | C22 | 97.2° | 60.0° |
| H201 | C20 | C21 | H211 | 137.6° | 180.0° |
| H201 | C20 | C21 | H212 | 28.1° | 60.0° |
| H202 | C20 | C21 | C22 | 12.3° | 60.1° |
| H202 | C20 | C21 | H211 | 112.9° | 59.9° |
| H202 | C20 | C21 | H212 | 137.6° | 179.9° |
| C22 | C21 | H211 | H212 | 116.8° | 120.0° |
| C21 | C22 | O23 | O24 | 179.8° | 179.9° |
| C21 | C22 | O23 | HO3 | 180.0° | 180.0° |
| H211 | C21 | C22 | O23 | 101.9° | 59.9° |
| H211 | C21 | C22 | O24 | 77.9° | 119.9° |
| H212 | C21 | C22 | O23 | 148.5° | 60.0° |
| H212 | C21 | C22 | O24 | 31.6° | 120.1° |
| O24 | C22 | O23 | HO3 | 0.2° | 0.1° |
