SX9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C14 | N | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.35Å | 1.36Å | |
| N | C2 | sing | 1.46Å | 1.47Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.39Å | 1.48Å | |
| C5 | C4 | doub | 1.32Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 118.1° | 120.0° |
| C | C1 | O | 121.0° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| N | C14 | C13 | 110.4° | 108.6° |
| C14 | N | C1 | 123.8° | 120.6° |
| C14 | N | C2 | 113.2° | 118.7° |
| N | C14 | H14 | 109.3° | 109.6° |
| N | C14 | H15 | 109.3° | 109.6° |
| C14 | C13 | N1 | 110.4° | 108.6° |
| C14 | C13 | H7 | 109.2° | 109.6° |
| C14 | C13 | H8 | 109.2° | 109.7° |
| C13 | C14 | H14 | 109.2° | 109.6° |
| C13 | C14 | H15 | 109.3° | 109.6° |
| C1 | N | C2 | 123.0° | 120.6° |
| N | C1 | O | 120.9° | 120.0° |
| N | C2 | C3 | 111.0° | 108.7° |
| N | C2 | H16 | 109.1° | 109.6° |
| N | C2 | H17 | 109.1° | 109.6° |
| C2 | C3 | N1 | 111.4° | 108.7° |
| C3 | C2 | H16 | 109.1° | 109.6° |
| C3 | C2 | H17 | 109.1° | 109.6° |
| C2 | C3 | H18 | 109.0° | 109.6° |
| C2 | C3 | H19 | 109.0° | 109.6° |
| C13 | N1 | C3 | 109.2° | 118.8° |
| C13 | N1 | C4 | 112.0° | 120.5° |
| N1 | C13 | H7 | 109.2° | 109.6° |
| N1 | C13 | H8 | 109.2° | 109.6° |
| C3 | N1 | C4 | 112.6° | 120.6° |
| N1 | C3 | H18 | 109.0° | 109.5° |
| N1 | C3 | H19 | 109.0° | 109.7° |
| N1 | C4 | C5 | 115.3° | 120.0° |
| N1 | C4 | H1 | 122.4° | 120.0° |
| C4 | C5 | C6 | 116.4° | 120.0° |
| C5 | C4 | H1 | 122.3° | 120.0° |
| C4 | C5 | H2 | 121.8° | 120.0° |
| C5 | C6 | C7 | 114.8° | 109.5° |
| C6 | C5 | H2 | 121.8° | 120.0° |
| C5 | C6 | H3 | 108.1° | 109.5° |
| C5 | C6 | H4 | 108.1° | 109.4° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | C7 | C12 | 120.8° | 120.0° |
| C7 | C6 | H3 | 108.1° | 109.5° |
| C7 | C6 | H4 | 108.1° | 109.4° |
| C8 | C7 | C12 | 118.4° | 120.0° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C7 | C8 | H5 | 119.6° | 120.1° |
| C7 | C12 | C11 | 120.8° | 120.0° |
| C7 | C12 | H13 | 119.6° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H5 | 119.6° | 120.0° |
| C8 | C9 | H20 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C12 | C11 | H12 | 119.9° | 120.0° |
| C11 | C12 | H13 | 119.6° | 120.1° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C9 | C10 | H6 | 120.2° | 120.0° |
| C10 | C9 | H20 | 119.9° | 120.0° |
| C11 | C10 | H6 | 120.2° | 120.0° |
| C10 | C11 | H12 | 119.9° | 120.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.6° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.6° |
| H14 | C14 | H15 | 109.5° | 109.8° |
| H16 | C2 | H17 | 109.4° | 109.7° |
| H18 | C3 | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C14 | 28.4° | 5.3° |
| C | C1 | N | O | 178.8° | 179.9° |
| C | C1 | N | C2 | 148.5° | 174.5° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.1° |
| N | C14 | C13 | H14 | 120.1° | 119.8° |
| N | C14 | C13 | H15 | 120.1° | 119.7° |
| C14 | N | C1 | C2 | 176.9° | 179.8° |
| C14 | N | C1 | O | 152.8° | 174.7° |
| C14 | N | C2 | C3 | 61.3° | 55.5° |
| N | C14 | C13 | N1 | 30.3° | 49.4° |
| N | C14 | C13 | H7 | 89.9° | 70.4° |
| N | C14 | C13 | H8 | 150.4° | 169.2° |
| N | C14 | H14 | H15 | 119.6° | 120.4° |
| C14 | N | C2 | H16 | 178.4° | 175.2° |
| C14 | N | C2 | H17 | 58.9° | 64.3° |
| C13 | C14 | N | C1 | 149.6° | 124.8° |
| C13 | C14 | N | C2 | 33.2° | 55.4° |
| C14 | C13 | N1 | H7 | 120.1° | 119.7° |
| C14 | C13 | N1 | H8 | 120.1° | 119.9° |
| C14 | C13 | N1 | C3 | 69.4° | 54.9° |
| C14 | C13 | N1 | C4 | 165.2° | 124.8° |
| C14 | C13 | H7 | H8 | 119.6° | 120.5° |
| C13 | C14 | H14 | H15 | 119.6° | 120.4° |
| C1 | N | C2 | C3 | 121.4° | 124.8° |
| N | C1 | C | H9 | 178.8° | 4.9° |
| N | C1 | C | H10 | 61.2° | 115.0° |
| N | C1 | C | H11 | 58.8° | 124.9° |
| C1 | N | C14 | H14 | 90.3° | 5.0° |
| C1 | N | C14 | H15 | 29.4° | 115.5° |
| C1 | N | C2 | H16 | 1.2° | 5.0° |
| C1 | N | C2 | H17 | 118.3° | 115.5° |
| C2 | N | C1 | O | 30.3° | 5.5° |
| N | C2 | C3 | H16 | 120.2° | 119.8° |
| N | C2 | C3 | H17 | 120.2° | 119.7° |
| N | C2 | C3 | N1 | 21.6° | 49.5° |
| C2 | N | C14 | H14 | 86.9° | 175.2° |
| C2 | N | C14 | H15 | 153.4° | 64.2° |
| N | C2 | H16 | H17 | 119.3° | 120.4° |
| N | C2 | C3 | H18 | 98.7° | 169.2° |
| N | C2 | C3 | H19 | 141.9° | 70.3° |
| O | C1 | C | H9 | 0.0° | 175.1° |
| O | C1 | C | H10 | 120.0° | 65.0° |
| O | C1 | C | H11 | 120.0° | 55.1° |
| C2 | C3 | N1 | C13 | 40.3° | 54.9° |
| C2 | C3 | N1 | H18 | 120.3° | 119.7° |
| C2 | C3 | N1 | H19 | 120.3° | 119.8° |
| C2 | C3 | N1 | C4 | 165.4° | 124.8° |
| C3 | C2 | H16 | H17 | 119.3° | 120.4° |
| C2 | C3 | H18 | H19 | 119.1° | 120.4° |
| C13 | N1 | C3 | C4 | 125.1° | 179.7° |
| C13 | N1 | C4 | C5 | 84.3° | 5.1° |
| C13 | N1 | C4 | H1 | 95.7° | 175.0° |
| N1 | C13 | H7 | H8 | 119.6° | 120.4° |
| N1 | C13 | C14 | H14 | 150.4° | 169.1° |
| N1 | C13 | C14 | H15 | 89.9° | 70.3° |
| C13 | N1 | C3 | H18 | 160.6° | 174.7° |
| C13 | N1 | C3 | H19 | 80.0° | 64.8° |
| C3 | N1 | C4 | C5 | 39.2° | 174.6° |
| C3 | N1 | C4 | H1 | 140.8° | 5.3° |
| C3 | N1 | C13 | H7 | 50.8° | 64.8° |
| C3 | N1 | C13 | H8 | 170.5° | 174.9° |
| N1 | C3 | C2 | H16 | 141.9° | 169.3° |
| N1 | C3 | C2 | H17 | 98.6° | 70.2° |
| N1 | C3 | H18 | H19 | 119.1° | 120.5° |
| N1 | C4 | C5 | H1 | 180.0° | 179.9° |
| N1 | C4 | C5 | C6 | 174.5° | 175.0° |
| N1 | C4 | C5 | H2 | 5.5° | 5.1° |
| C4 | N1 | C13 | H7 | 74.6° | 115.5° |
| C4 | N1 | C13 | H8 | 45.1° | 4.8° |
| C4 | N1 | C3 | H18 | 74.3° | 5.0° |
| C4 | N1 | C3 | H19 | 45.1° | 115.5° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 53.7° | 125.0° |
| C4 | C5 | C6 | H3 | 174.5° | 114.9° |
| C4 | C5 | C6 | H4 | 67.1° | 5.1° |
| C5 | C6 | C7 | H3 | 120.8° | 120.1° |
| C5 | C6 | C7 | H4 | 120.8° | 119.9° |
| C5 | C6 | C7 | C8 | 120.4° | 90.0° |
| C5 | C6 | C7 | C12 | 57.2° | 90.2° |
| C6 | C5 | C4 | H1 | 5.5° | 5.0° |
| C5 | C6 | H3 | H4 | 117.6° | 120.0° |
| C6 | C7 | C8 | C12 | 177.7° | 179.8° |
| C6 | C7 | C8 | C9 | 176.7° | 179.9° |
| C6 | C7 | C12 | C11 | 176.7° | 179.9° |
| C7 | C6 | C5 | H2 | 126.3° | 55.1° |
| C7 | C6 | H3 | H4 | 117.6° | 119.9° |
| C6 | C7 | C8 | H5 | 3.3° | 0.0° |
| C6 | C7 | C12 | H13 | 3.3° | 0.1° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 1.0° | 0.3° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C8 | C7 | C6 | H3 | 118.8° | 30.0° |
| C8 | C7 | C6 | H4 | 0.3° | 150.0° |
| C8 | C7 | C12 | H13 | 179.0° | 179.7° |
| C7 | C8 | C9 | H20 | 179.7° | 179.9° |
| C12 | C7 | C8 | C9 | 1.0° | 0.3° |
| C7 | C12 | C11 | H13 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C7 | C6 | H3 | 63.6° | 149.7° |
| C12 | C7 | C6 | H4 | 178.0° | 29.7° |
| C12 | C7 | C8 | H5 | 179.0° | 179.8° |
| C7 | C12 | C11 | H12 | 179.8° | 179.9° |
| C8 | C9 | C10 | H20 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.2° |
| C8 | C9 | C10 | H6 | 179.5° | 179.9° |
| C12 | C11 | C10 | C9 | 0.6° | 0.2° |
| C12 | C11 | C10 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H6 | 179.4° | 179.9° |
| C9 | C10 | C11 | H6 | 180.0° | 179.8° |
| C10 | C9 | C8 | H5 | 179.8° | 180.0° |
| C9 | C10 | C11 | H12 | 179.4° | 179.7° |
| C10 | C11 | C12 | H13 | 179.8° | 179.9° |
| C11 | C10 | C9 | H20 | 179.5° | 179.8° |
| H1 | C4 | C5 | H2 | 174.5° | 174.9° |
| H2 | C5 | C6 | H3 | 5.5° | 65.0° |
| H2 | C5 | C6 | H4 | 112.9° | 175.0° |
| H5 | C8 | C9 | H20 | 0.2° | 0.0° |
| H6 | C10 | C11 | H12 | 0.5° | 0.1° |
| H6 | C10 | C9 | H20 | 0.5° | 0.0° |
| H7 | C13 | C14 | H14 | 30.3° | 49.4° |
| H7 | C13 | C14 | H15 | 150.0° | 170.0° |
| H8 | C13 | C14 | H14 | 89.4° | 71.0° |
| H8 | C13 | C14 | H15 | 30.3° | 49.5° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 0.2° | 0.1° |
| H16 | C2 | C3 | H18 | 21.6° | 71.0° |
| H16 | C2 | C3 | H19 | 97.8° | 49.5° |
| H17 | C2 | C3 | H18 | 141.1° | 49.4° |
| H17 | C2 | C3 | H19 | 21.7° | 169.9° |
