14X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N | C8 | sing | 1.35Å | 1.34Å | |
| C8 | O | doub | 1.22Å | 1.22Å | |
| C8 | N1 | sing | 1.34Å | 1.41Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.40Å | 1.45Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.37Å | |
| C4 | S | sing | 1.76Å | 1.73Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| S | N2 | sing | 1.66Å | 1.62Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C9 | N2 | sing | 1.47Å | 1.51Å | |
| C9 | C10 | sing | 1.55Å | 1.50Å | |
| N2 | C12 | sing | 1.47Å | 1.50Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C11 | C12 | sing | 1.54Å | 1.49Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 119.1° | 120.4° |
| C | N | C8 | 118.5° | 120.4° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.5° | 109.4° |
| N | C1 | C2 | 113.3° | 116.9° |
| C1 | N | C8 | 122.1° | 119.2° |
| N | C1 | H13 | 108.5° | 107.9° |
| N | C1 | H14 | 108.5° | 107.9° |
| C1 | C2 | C3 | 123.7° | 121.3° |
| C1 | C2 | C7 | 115.3° | 118.1° |
| C2 | C1 | H13 | 108.5° | 108.5° |
| C2 | C1 | H14 | 108.5° | 107.5° |
| N | C8 | O | 127.7° | 118.5° |
| N | C8 | N1 | 116.0° | 123.1° |
| O | C8 | N1 | 115.2° | 118.4° |
| C8 | N1 | C7 | 124.0° | 123.0° |
| C8 | N1 | H11 | 118.0° | 118.6° |
| C3 | C2 | C7 | 120.9° | 120.6° |
| C2 | C3 | C4 | 118.3° | 119.7° |
| C2 | C3 | H12 | 120.8° | 120.2° |
| C2 | C7 | N1 | 120.0° | 119.8° |
| C2 | C7 | C6 | 121.6° | 119.5° |
| C3 | C4 | S | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C4 | C3 | H12 | 120.8° | 120.1° |
| N1 | C7 | C6 | 118.2° | 120.7° |
| C7 | N1 | H11 | 118.0° | 118.5° |
| C7 | C6 | C5 | 116.9° | 119.8° |
| C7 | C6 | H2 | 121.5° | 120.1° |
| O1 | S | C4 | 107.2° | 106.4° |
| O1 | S | N2 | 102.1° | 106.4° |
| O1 | S | O2 | 132.5° | 123.2° |
| S | C4 | C5 | 120.8° | 120.0° |
| C4 | S | N2 | 99.6° | 107.2° |
| C4 | S | O2 | 103.6° | 106.4° |
| C4 | C5 | C6 | 122.6° | 120.4° |
| C4 | C5 | H1 | 118.7° | 119.8° |
| C6 | C5 | H1 | 118.7° | 119.8° |
| C5 | C6 | H2 | 121.5° | 120.1° |
| N2 | S | O2 | 107.4° | 106.4° |
| S | N2 | C9 | 121.9° | 125.6° |
| S | N2 | C12 | 128.5° | 125.7° |
| N2 | C9 | C10 | 102.8° | 104.8° |
| C9 | N2 | C12 | 109.0° | 108.7° |
| N2 | C9 | H5 | 111.1° | 110.3° |
| N2 | C9 | H6 | 111.1° | 110.4° |
| C9 | C10 | C11 | 102.9° | 101.6° |
| C10 | C9 | H5 | 111.1° | 110.4° |
| C10 | C9 | H6 | 111.1° | 110.4° |
| C9 | C10 | H7 | 111.1° | 111.0° |
| C9 | C10 | H8 | 111.1° | 111.0° |
| N2 | C12 | C11 | 103.7° | 107.3° |
| N2 | C12 | H9 | 110.9° | 109.9° |
| N2 | C12 | H10 | 110.9° | 110.0° |
| C10 | C11 | C12 | 102.0° | 103.0° |
| C10 | C11 | H3 | 111.3° | 110.7° |
| C10 | C11 | H4 | 111.3° | 110.8° |
| C11 | C10 | H7 | 111.1° | 111.0° |
| C11 | C10 | H8 | 111.1° | 111.0° |
| C12 | C11 | H3 | 111.3° | 110.7° |
| C12 | C11 | H4 | 111.3° | 110.7° |
| C11 | C12 | H9 | 110.9° | 109.9° |
| C11 | C12 | H10 | 110.9° | 109.9° |
| H3 | C11 | H4 | 109.4° | 110.7° |
| H5 | C9 | H6 | 109.5° | 110.5° |
| H7 | C10 | H8 | 109.5° | 110.9° |
| H9 | C12 | H10 | 109.5° | 109.9° |
| H13 | C1 | H14 | 109.5° | 107.7° |
| H15 | C | H16 | 109.4° | 109.5° |
| H15 | C | H17 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C8 | 173.2° | 179.4° |
| C | N | C1 | C2 | 151.7° | 180.0° |
| C | N | C8 | O | 2.1° | 0.3° |
| C | N | C8 | N1 | 169.6° | 179.8° |
| C | N | C1 | H13 | 87.7° | 57.5° |
| C | N | C1 | H14 | 31.1° | 58.7° |
| N | C | H15 | H16 | 120.0° | 120.1° |
| N | C | H15 | H17 | 120.0° | 119.9° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C1 | C2 | H13 | 120.6° | 122.3° |
| N | C1 | C2 | H14 | 120.6° | 121.5° |
| C1 | N | C8 | O | 175.3° | 179.6° |
| C1 | N | C8 | N1 | 17.2° | 0.4° |
| N | C1 | C2 | C3 | 152.5° | 180.0° |
| N | C1 | C2 | C7 | 31.3° | 0.6° |
| N | C1 | H13 | H14 | 118.3° | 116.3° |
| C1 | N | C | H15 | 180.0° | 90.0° |
| C1 | N | C | H16 | 60.0° | 149.9° |
| C1 | N | C | H17 | 60.0° | 29.9° |
| C2 | C1 | N | C8 | 35.1° | 0.6° |
| C1 | C2 | C3 | C7 | 176.0° | 179.4° |
| C1 | C2 | C3 | C4 | 174.4° | 179.9° |
| C1 | C2 | C7 | N1 | 13.4° | 0.2° |
| C1 | C2 | C7 | C6 | 170.8° | 179.7° |
| C1 | C2 | C3 | H12 | 5.6° | 0.3° |
| C2 | C1 | H13 | H14 | 118.2° | 116.1° |
| N | C8 | O | N1 | 167.5° | 180.0° |
| N | C8 | N1 | C7 | 4.0° | 0.0° |
| N | C8 | N1 | H11 | 176.0° | 179.9° |
| C8 | N | C1 | H13 | 85.4° | 121.9° |
| C8 | N | C1 | H14 | 155.7° | 121.9° |
| C8 | N | C | H15 | 6.6° | 90.6° |
| C8 | N | C | H16 | 126.6° | 29.4° |
| C8 | N | C | H17 | 113.4° | 149.4° |
| O | C8 | N1 | C7 | 165.0° | 180.0° |
| O | C8 | N1 | H11 | 15.0° | 0.1° |
| C8 | N1 | C7 | C2 | 5.5° | 0.1° |
| C8 | N1 | C7 | H11 | 180.0° | 179.9° |
| C8 | N1 | C7 | C6 | 170.4° | 180.0° |
| C2 | C3 | C4 | H12 | 180.0° | 179.8° |
| C3 | C2 | C7 | N1 | 170.3° | 179.7° |
| C3 | C2 | C7 | C6 | 5.6° | 0.3° |
| C2 | C3 | C4 | S | 176.6° | 179.7° |
| C2 | C3 | C4 | C5 | 1.7° | 0.5° |
| C3 | C2 | C1 | H13 | 86.9° | 57.8° |
| C3 | C2 | C1 | H14 | 32.0° | 58.5° |
| C7 | C2 | C3 | C4 | 1.6° | 0.5° |
| C2 | C7 | N1 | C6 | 175.9° | 179.9° |
| C2 | C7 | C6 | C5 | 5.8° | 0.0° |
| C2 | C7 | C6 | H2 | 174.2° | 180.0° |
| C2 | C7 | N1 | H11 | 174.5° | 179.9° |
| C7 | C2 | C3 | H12 | 178.4° | 179.7° |
| C7 | C2 | C1 | H13 | 89.3° | 121.7° |
| C7 | C2 | C1 | H14 | 151.9° | 122.1° |
| C3 | C4 | S | O1 | 17.5° | 156.2° |
| C3 | C4 | S | C5 | 178.3° | 179.8° |
| C3 | C4 | C5 | C6 | 1.3° | 0.3° |
| C3 | C4 | S | N2 | 88.4° | 90.2° |
| C3 | C4 | S | O2 | 160.9° | 23.3° |
| C3 | C4 | C5 | H1 | 178.7° | 179.8° |
| N1 | C7 | C6 | C5 | 170.1° | 179.9° |
| N1 | C7 | C6 | H2 | 9.9° | 0.0° |
| C7 | C6 | C5 | C4 | 2.4° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 177.6° | 179.9° |
| C6 | C7 | N1 | H11 | 9.6° | 0.1° |
| O1 | S | C4 | N2 | 105.9° | 113.5° |
| O1 | S | C4 | O2 | 143.4° | 132.9° |
| O1 | S | C4 | C5 | 164.2° | 23.5° |
| O1 | S | N2 | O2 | 142.3° | 132.9° |
| O1 | S | N2 | C9 | 29.5° | 156.5° |
| O1 | S | N2 | C12 | 160.7° | 23.5° |
| S | C4 | C5 | C6 | 177.0° | 180.0° |
| C4 | S | N2 | O2 | 107.6° | 113.5° |
| C4 | S | N2 | C9 | 80.6° | 90.0° |
| C4 | S | N2 | C12 | 89.3° | 90.0° |
| S | C4 | C5 | H1 | 3.0° | 0.1° |
| S | C4 | C3 | H12 | 3.4° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C5 | C4 | S | N2 | 89.9° | 90.0° |
| C5 | C4 | S | O2 | 20.8° | 156.5° |
| C4 | C5 | C6 | H2 | 177.6° | 180.0° |
| C5 | C4 | C3 | H12 | 178.3° | 179.7° |
| S | N2 | C9 | C12 | 171.6° | 180.0° |
| S | N2 | C9 | C10 | 175.9° | 155.9° |
| S | N2 | C12 | C11 | 155.7° | 178.9° |
| S | N2 | C9 | H5 | 56.9° | 85.3° |
| S | N2 | C9 | H6 | 65.2° | 37.1° |
| S | N2 | C12 | H9 | 36.6° | 59.5° |
| S | N2 | C12 | H10 | 85.3° | 61.6° |
| O2 | S | N2 | C9 | 171.8° | 23.6° |
| O2 | S | N2 | C12 | 18.3° | 156.4° |
| N2 | C9 | C10 | H5 | 118.9° | 118.8° |
| N2 | C9 | C10 | H6 | 118.9° | 118.8° |
| N2 | C9 | C10 | C11 | 34.8° | 37.0° |
| C9 | N2 | C12 | C11 | 15.2° | 1.0° |
| N2 | C9 | H5 | H6 | 123.1° | 122.3° |
| N2 | C9 | C10 | H7 | 84.2° | 155.1° |
| N2 | C9 | C10 | H8 | 153.7° | 81.1° |
| C9 | N2 | C12 | H9 | 134.3° | 120.5° |
| C9 | N2 | C12 | H10 | 103.8° | 118.5° |
| C10 | C9 | N2 | C12 | 12.5° | 24.1° |
| C9 | C10 | C11 | H7 | 119.0° | 118.1° |
| C9 | C10 | C11 | H8 | 119.0° | 118.1° |
| C9 | C10 | C11 | C12 | 44.9° | 35.5° |
| C9 | C10 | C11 | H3 | 163.7° | 153.8° |
| C9 | C10 | C11 | H4 | 73.9° | 83.0° |
| C10 | C9 | H5 | H6 | 123.1° | 122.3° |
| C9 | C10 | H7 | H8 | 123.0° | 123.8° |
| N2 | C12 | C11 | C10 | 36.3° | 22.2° |
| N2 | C12 | C11 | H9 | 119.1° | 119.4° |
| N2 | C12 | C11 | H10 | 119.1° | 119.5° |
| N2 | C12 | C11 | H3 | 155.1° | 140.6° |
| N2 | C12 | C11 | H4 | 82.5° | 96.3° |
| C12 | N2 | C9 | H5 | 131.5° | 94.7° |
| C12 | N2 | C9 | H6 | 106.4° | 142.9° |
| N2 | C12 | H9 | H10 | 122.7° | 121.1° |
| C10 | C11 | C12 | H3 | 118.8° | 118.3° |
| C10 | C11 | C12 | H4 | 118.8° | 118.5° |
| C10 | C11 | H3 | H4 | 123.5° | 123.3° |
| C11 | C10 | C9 | H5 | 153.7° | 81.8° |
| C11 | C10 | C9 | H6 | 84.1° | 155.8° |
| C11 | C10 | H7 | H8 | 123.0° | 123.9° |
| C10 | C11 | C12 | H9 | 155.3° | 97.2° |
| C10 | C11 | C12 | H10 | 82.8° | 141.7° |
| C12 | C11 | H3 | H4 | 123.5° | 123.2° |
| C12 | C11 | C10 | H7 | 74.0° | 153.6° |
| C12 | C11 | C10 | H8 | 163.9° | 82.6° |
| C11 | C12 | H9 | H10 | 122.7° | 121.0° |
| H1 | C5 | C6 | H2 | 2.4° | 0.1° |
| H3 | C11 | C10 | H7 | 44.7° | 88.1° |
| H3 | C11 | C10 | H8 | 77.4° | 35.8° |
| H3 | C11 | C12 | H9 | 85.9° | 21.1° |
| H3 | C11 | C12 | H10 | 36.0° | 99.9° |
| H4 | C11 | C10 | H7 | 167.2° | 35.1° |
| H4 | C11 | C10 | H8 | 45.1° | 159.0° |
| H4 | C11 | C12 | H9 | 36.5° | 144.2° |
| H4 | C11 | C12 | H10 | 158.4° | 23.2° |
| H5 | C9 | C10 | H7 | 34.8° | 36.3° |
| H5 | C9 | C10 | H8 | 87.3° | 160.1° |
| H6 | C9 | C10 | H7 | 156.9° | 86.1° |
| H6 | C9 | C10 | H8 | 34.8° | 37.7° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
