SX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C19 | doub | 1.22Å | 1.23Å | |
| C7 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.49Å | Aromatic |
| C6 | C12 | sing | 1.47Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| N1 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C19 | N6 | sing | 1.35Å | 1.40Å | |
| C19 | C17 | sing | 1.47Å | 1.49Å | |
| N6 | C21 | sing | 1.47Å | 1.46Å | |
| N6 | C20 | sing | 1.47Å | 1.45Å | |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | N5 | sing | 1.39Å | 1.41Å | |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C10 | sing | 1.48Å | 1.47Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | N4 | sing | 1.31Å | 1.36Å | Aromatic |
| N4 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C19 | N6 | 123.4° | 120.0° |
| O1 | C19 | C17 | 116.0° | 120.0° |
| C6 | C7 | N3 | 108.0° | 109.7° |
| C7 | C6 | C5 | 125.7° | 126.7° |
| C7 | C6 | C12 | 107.4° | 106.6° |
| C6 | C7 | H7 | 126.0° | 125.2° |
| C7 | N3 | C8 | 109.7° | 110.3° |
| N3 | C7 | H7 | 126.0° | 125.1° |
| C7 | N3 | HN3 | 125.2° | 124.8° |
| C5 | C6 | C12 | 126.8° | 126.7° |
| C6 | C5 | N1 | 129.7° | 126.4° |
| C6 | C5 | C4 | 124.9° | 126.5° |
| C6 | C12 | C11 | 136.5° | 134.2° |
| C6 | C12 | C8 | 106.8° | 106.2° |
| C1 | C2 | N1 | 113.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C1 | C2 | H2 | 108.2° | 109.4° |
| C1 | C2 | H2A | 107.3° | 109.5° |
| C5 | N1 | C2 | 129.5° | 126.1° |
| C5 | N1 | N2 | 113.0° | 107.8° |
| N1 | C5 | C4 | 105.4° | 107.1° |
| C2 | N1 | N2 | 117.5° | 126.1° |
| N1 | C2 | H2 | 108.2° | 109.5° |
| N1 | C2 | H2A | 107.3° | 109.5° |
| N1 | N2 | C3 | 104.1° | 108.7° |
| C5 | C4 | C3 | 105.3° | 107.7° |
| C5 | C4 | H4 | 127.4° | 126.2° |
| C4 | C3 | N2 | 112.2° | 108.6° |
| C3 | C4 | H4 | 127.3° | 126.1° |
| C4 | C3 | H3 | 123.9° | 125.7° |
| N2 | C3 | H3 | 123.9° | 125.7° |
| N6 | C19 | C17 | 120.7° | 120.0° |
| C19 | N6 | C21 | 124.8° | 120.0° |
| C19 | N6 | C20 | 118.3° | 120.0° |
| C19 | C17 | C16 | 121.1° | 120.2° |
| C19 | C17 | C18 | 118.3° | 120.1° |
| C21 | N6 | C20 | 114.7° | 120.0° |
| N6 | C21 | H21 | 109.5° | 109.4° |
| N6 | C21 | H21A | 109.4° | 109.5° |
| N6 | C21 | H21B | 109.5° | 109.4° |
| N6 | C20 | H20 | 109.5° | 109.5° |
| N6 | C20 | H20A | 109.5° | 109.5° |
| N6 | C20 | H20B | 109.5° | 109.5° |
| C16 | C17 | C18 | 120.6° | 119.7° |
| C17 | C16 | N5 | 122.9° | 120.0° |
| C17 | C16 | C15 | 118.2° | 119.9° |
| C17 | C18 | C13 | 121.4° | 119.8° |
| C17 | C18 | H18 | 119.3° | 120.1° |
| N5 | C16 | C15 | 118.9° | 120.1° |
| C16 | N5 | HN5 | 109.5° | 120.0° |
| C16 | N5 | HN5A | 109.5° | 120.0° |
| C16 | C15 | C14 | 121.0° | 120.2° |
| C16 | C15 | H15 | 119.5° | 119.9° |
| C15 | C14 | C13 | 121.1° | 120.3° |
| C14 | C15 | H15 | 119.5° | 119.9° |
| C15 | C14 | H14 | 119.4° | 119.8° |
| C14 | C13 | C18 | 117.7° | 120.1° |
| C14 | C13 | C10 | 122.4° | 119.9° |
| C13 | C14 | H14 | 119.5° | 119.8° |
| C18 | C13 | C10 | 120.0° | 120.0° |
| C13 | C18 | H18 | 119.3° | 120.1° |
| C13 | C10 | C9 | 122.1° | 120.4° |
| C13 | C10 | C11 | 121.5° | 120.5° |
| C9 | C10 | C11 | 116.4° | 119.1° |
| C10 | C9 | N4 | 126.9° | 121.3° |
| C10 | C9 | H9 | 116.6° | 119.3° |
| C10 | C11 | C12 | 119.5° | 118.0° |
| C10 | C11 | H11 | 120.3° | 121.0° |
| C9 | N4 | C8 | 113.0° | 121.9° |
| N4 | C9 | H9 | 116.6° | 119.4° |
| N4 | C8 | C12 | 127.4° | 120.0° |
| N4 | C8 | N3 | 124.5° | 132.8° |
| C11 | C12 | C8 | 116.7° | 119.6° |
| C12 | C11 | H11 | 120.2° | 121.0° |
| C12 | C8 | N3 | 108.1° | 107.2° |
| C8 | N3 | HN3 | 125.2° | 124.8° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 112.6° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.4° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.4° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| HN5 | N5 | HN5A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C19 | N6 | C17 | 179.8° | 179.9° |
| O1 | C19 | N6 | C21 | 163.6° | 4.6° |
| O1 | C19 | N6 | C20 | 34.2° | 175.4° |
| O1 | C19 | C17 | C16 | 77.9° | 51.7° |
| O1 | C19 | C17 | C18 | 101.6° | 128.1° |
| C6 | C7 | N3 | H7 | 180.0° | 179.7° |
| C7 | C6 | C5 | C12 | 178.9° | 180.0° |
| C7 | C6 | C5 | N1 | 37.1° | 49.3° |
| C7 | C6 | C5 | C4 | 144.5° | 130.7° |
| C7 | C6 | C12 | C11 | 179.8° | 179.9° |
| C7 | C6 | C12 | C8 | 0.3° | 0.0° |
| C6 | C7 | N3 | C8 | 0.0° | 0.0° |
| C6 | C7 | N3 | HN3 | 179.9° | 179.9° |
| N3 | C7 | C6 | C5 | 179.3° | 180.0° |
| N3 | C7 | C6 | C12 | 0.2° | 0.0° |
| C7 | N3 | C8 | N4 | 179.9° | 179.9° |
| C7 | N3 | C8 | C12 | 0.1° | 0.0° |
| C7 | N3 | C8 | HN3 | 180.0° | 180.0° |
| C6 | C5 | N1 | C4 | 178.7° | 180.0° |
| C6 | C5 | N1 | C2 | 2.1° | 0.0° |
| C6 | C5 | N1 | N2 | 179.3° | 179.8° |
| C6 | C5 | C4 | C3 | 179.4° | 180.0° |
| C5 | C6 | C12 | C11 | 0.7° | 0.1° |
| C5 | C6 | C12 | C8 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 0.7° | 0.3° |
| C6 | C5 | C4 | H4 | 0.6° | 0.0° |
| C12 | C6 | C5 | N1 | 141.8° | 130.7° |
| C12 | C6 | C5 | C4 | 36.6° | 49.3° |
| C6 | C12 | C11 | C10 | 179.9° | 179.9° |
| C6 | C12 | C8 | N4 | 179.9° | 179.9° |
| C6 | C12 | C11 | C8 | 179.9° | 179.9° |
| C6 | C12 | C8 | N3 | 0.2° | 0.0° |
| C12 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C12 | C11 | H11 | 0.0° | 0.1° |
| C1 | C2 | N1 | C5 | 83.5° | 94.8° |
| C1 | C2 | N1 | H2 | 120.0° | 120.0° |
| C1 | C2 | N1 | H2A | 118.3° | 120.0° |
| C1 | C2 | N1 | N2 | 95.1° | 84.9° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 119.9° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 118.4° | 120.0° |
| C5 | N1 | C2 | N2 | 178.6° | 179.7° |
| N1 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | N1 | N2 | C3 | 0.4° | 0.4° |
| N1 | C5 | C4 | H4 | 179.3° | 180.0° |
| C5 | N1 | C2 | H2 | 36.5° | 25.2° |
| C5 | N1 | C2 | H2A | 158.2° | 145.2° |
| C2 | N1 | C5 | C4 | 179.3° | 180.0° |
| C2 | N1 | N2 | C3 | 179.2° | 179.8° |
| N1 | C2 | C1 | H1 | 130.3° | 180.0° |
| N1 | C2 | C1 | H1A | 109.7° | 60.0° |
| N1 | C2 | C1 | H1B | 10.3° | 60.0° |
| N1 | C2 | H2 | H2A | 118.4° | 120.0° |
| N2 | N1 | C5 | C4 | 0.7° | 0.2° |
| N1 | N2 | C3 | C4 | 0.1° | 0.4° |
| N1 | N2 | C3 | H3 | 179.9° | 179.9° |
| N2 | N1 | C2 | H2 | 144.9° | 155.1° |
| N2 | N1 | C2 | H2A | 23.2° | 35.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | N2 | 0.5° | 0.3° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C3 | N2 | H3 | 180.0° | 179.7° |
| N2 | C3 | C4 | H4 | 179.5° | 179.7° |
| C19 | N6 | C21 | C20 | 162.7° | 180.0° |
| N6 | C19 | C17 | C16 | 101.9° | 128.4° |
| N6 | C19 | C17 | C18 | 78.6° | 51.8° |
| C19 | N6 | C21 | H21 | 55.5° | 90.0° |
| C19 | N6 | C21 | H21A | 64.5° | 150.0° |
| C19 | N6 | C21 | H21B | 175.5° | 30.0° |
| C19 | N6 | C20 | H20 | 79.8° | 93.3° |
| C19 | N6 | C20 | H20A | 160.2° | 146.7° |
| C19 | N6 | C20 | H20B | 40.2° | 26.7° |
| C17 | C19 | N6 | C21 | 16.2° | 175.4° |
| C17 | C19 | N6 | C20 | 146.0° | 4.6° |
| C19 | C17 | C16 | C18 | 179.5° | 179.8° |
| C19 | C17 | C16 | N5 | 0.3° | 0.0° |
| C19 | C17 | C16 | C15 | 179.7° | 179.9° |
| C19 | C17 | C18 | C13 | 179.8° | 179.7° |
| C19 | C17 | C18 | H18 | 0.2° | 0.1° |
| N6 | C21 | H21 | H21A | 120.0° | 120.0° |
| N6 | C21 | H21 | H21B | 120.0° | 119.9° |
| N6 | C21 | H21A | H21B | 120.0° | 120.0° |
| C21 | N6 | C20 | H20 | 84.1° | 86.7° |
| C21 | N6 | C20 | H20A | 35.9° | 33.3° |
| C21 | N6 | C20 | H20B | 155.9° | 153.3° |
| C20 | N6 | C21 | H21 | 107.2° | 90.1° |
| C20 | N6 | C21 | H21A | 132.8° | 30.0° |
| C20 | N6 | C21 | H21B | 12.8° | 150.0° |
| N6 | C20 | H20 | H20A | 120.0° | 120.0° |
| N6 | C20 | H20 | H20B | 120.0° | 120.0° |
| N6 | C20 | H20A | H20B | 120.0° | 120.0° |
| C17 | C16 | N5 | C15 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.1° |
| C16 | C17 | C18 | C13 | 0.7° | 0.5° |
| C17 | C16 | N5 | HN5 | 1.6° | 5.0° |
| C17 | C16 | N5 | HN5A | 118.4° | 175.0° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C17 | C18 | H18 | 179.3° | 179.7° |
| C18 | C17 | C16 | N5 | 179.8° | 179.8° |
| C18 | C17 | C16 | C15 | 0.2° | 0.3° |
| C17 | C18 | C13 | C14 | 0.9° | 0.5° |
| C17 | C18 | C13 | H18 | 180.0° | 179.8° |
| C17 | C18 | C13 | C10 | 179.9° | 179.8° |
| N5 | C16 | C15 | C14 | 179.9° | 179.9° |
| C16 | N5 | HN5 | HN5A | 120.0° | 180.0° |
| N5 | C16 | C15 | H15 | 0.2° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C15 | C16 | N5 | HN5 | 178.4° | 175.1° |
| C15 | C16 | N5 | HN5A | 61.6° | 5.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.5° | 0.3° |
| C15 | C14 | C13 | C10 | 179.5° | 180.0° |
| C14 | C13 | C18 | C10 | 179.0° | 179.7° |
| C14 | C13 | C10 | C9 | 140.6° | 180.0° |
| C14 | C13 | C10 | C11 | 40.5° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C13 | C18 | H18 | 179.1° | 179.7° |
| C18 | C13 | C10 | C9 | 40.4° | 0.3° |
| C18 | C13 | C10 | C11 | 138.5° | 179.8° |
| C18 | C13 | C14 | H14 | 179.5° | 179.8° |
| C13 | C10 | C9 | C11 | 178.9° | 179.9° |
| C13 | C10 | C9 | N4 | 179.4° | 180.0° |
| C13 | C10 | C11 | C12 | 179.3° | 180.0° |
| C10 | C13 | C14 | H14 | 0.5° | 0.1° |
| C10 | C13 | C18 | H18 | 0.1° | 0.0° |
| C13 | C10 | C9 | H9 | 0.6° | 0.1° |
| C13 | C10 | C11 | H11 | 0.7° | 0.0° |
| C10 | C9 | N4 | H9 | 180.0° | 179.9° |
| C10 | C9 | N4 | C8 | 0.4° | 0.1° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H11 | 179.6° | 180.0° |
| C11 | C10 | C9 | N4 | 0.5° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H9 | 179.5° | 180.0° |
| C9 | N4 | C8 | C12 | 0.1° | 0.0° |
| C9 | N4 | C8 | N3 | 179.9° | 180.0° |
| N4 | C8 | C12 | C11 | 0.0° | 0.0° |
| N4 | C8 | C12 | N3 | 179.8° | 179.9° |
| C8 | N4 | C9 | H9 | 179.7° | 180.0° |
| N4 | C8 | N3 | HN3 | 0.1° | 0.1° |
| C11 | C12 | C8 | N3 | 179.8° | 179.9° |
| C8 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C8 | N3 | HN3 | 179.9° | 180.0° |
| C8 | N3 | C7 | H7 | 180.0° | 179.7° |
| H7 | C7 | N3 | HN3 | 0.0° | 0.3° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 109.7° | 60.0° |
| H1 | C1 | C2 | H2A | 12.0° | 60.0° |
| H1A | C1 | C2 | H2 | 10.3° | 60.0° |
| H1A | C1 | C2 | H2A | 132.1° | 180.0° |
| H1B | C1 | C2 | H2 | 130.3° | 180.0° |
| H1B | C1 | C2 | H2A | 108.0° | 60.0° |
| H4 | C4 | C3 | H3 | 0.5° | 0.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.1° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H15 | C15 | C14 | H14 | 0.0° | 0.0° |
