FDT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.32Å | 1.37Å | |
| C1 | N8 | sing | 1.34Å | 1.64Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.46Å | |
| C2 | C5 | sing | 1.49Å | 1.44Å | |
| C3 | O7 | doub | 1.22Å | 1.24Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C5 | S6 | sing | 1.80Å | 1.83Å | |
| C5 | C10 | sing | 1.51Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| S6 | C11 | sing | 1.76Å | 1.89Å | |
| N8 | C9 | sing | 1.40Å | 1.38Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | C11 | doub | 1.32Å | 1.42Å | |
| C9 | C12 | sing | 1.41Å | 1.46Å | |
| C10 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | N16 | sing | 1.34Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | O13 | sing | 1.35Å | 1.27Å | |
| C12 | O15 | doub | 1.22Å | 1.20Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| C14 | N18 | sing | 1.35Å | 1.44Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| N16 | N17 | doub | 1.29Å | 1.34Å | Aromatic |
| N17 | N18 | sing | 1.29Å | 1.34Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N8 | 109.8° | 125.4° |
| C2 | C1 | H1 | 118.0° | 117.3° |
| C1 | C2 | C3 | 106.1° | 113.3° |
| C1 | C2 | C5 | 132.0° | 133.3° |
| N8 | C1 | H1 | 132.2° | 117.4° |
| C1 | N8 | C9 | 107.4° | 122.8° |
| C1 | N8 | HN8 | 113.0° | 118.6° |
| C3 | C2 | C5 | 120.7° | 113.4° |
| C2 | C3 | O7 | 116.4° | 119.9° |
| C2 | C3 | H3 | 129.5° | 120.0° |
| C2 | C5 | S6 | 122.6° | 112.0° |
| C2 | C5 | C10 | 113.7° | 109.0° |
| C2 | C5 | H5 | 94.4° | 108.9° |
| O7 | C3 | H3 | 114.1° | 120.1° |
| S6 | C5 | C10 | 105.4° | 109.0° |
| S6 | C5 | H5 | 104.8° | 109.0° |
| C5 | S6 | C11 | 98.8° | 100.7° |
| C10 | C5 | H5 | 115.8° | 109.0° |
| C5 | C10 | C14 | 130.1° | 126.8° |
| C5 | C10 | N16 | 116.6° | 126.8° |
| S6 | C11 | C9 | 98.5° | 121.2° |
| S6 | C11 | H11 | 140.2° | 119.4° |
| C9 | N8 | HN8 | 112.9° | 118.6° |
| N8 | C9 | C11 | 128.6° | 119.1° |
| N8 | C9 | C12 | 118.5° | 120.4° |
| C11 | C9 | C12 | 112.5° | 120.5° |
| C9 | C11 | H11 | 121.4° | 119.4° |
| C9 | C12 | O13 | 118.9° | 120.0° |
| C9 | C12 | O15 | 119.9° | 120.1° |
| C14 | C10 | N16 | 113.4° | 106.5° |
| C10 | C14 | N18 | 102.9° | 106.2° |
| C10 | C14 | H14 | 126.6° | 126.9° |
| C10 | N16 | N17 | 101.7° | 108.9° |
| O13 | C12 | O15 | 121.1° | 119.9° |
| C12 | O13 | H13 | 119.0° | 106.8° |
| N18 | C14 | H14 | 130.5° | 126.9° |
| C14 | N18 | N17 | 107.1° | 108.3° |
| C14 | N18 | C19 | 123.3° | 125.9° |
| N16 | N17 | N18 | 114.9° | 110.1° |
| N17 | N18 | C19 | 129.7° | 125.8° |
| N18 | C19 | H191 | 107.3° | 109.5° |
| N18 | C19 | H192 | 123.3° | 109.5° |
| N18 | C19 | H193 | 107.3° | 109.4° |
| H191 | C19 | H192 | 107.3° | 109.5° |
| H191 | C19 | H193 | 102.5° | 109.5° |
| H192 | C19 | H193 | 107.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N8 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C5 | 168.9° | 179.9° |
| C1 | C2 | C3 | O7 | 0.1° | 174.3° |
| C1 | C2 | C3 | H3 | 179.9° | 5.7° |
| C1 | C2 | C5 | S6 | 67.2° | 13.4° |
| C1 | C2 | C5 | C10 | 61.4° | 134.0° |
| C1 | C2 | C5 | H5 | 177.9° | 107.2° |
| C2 | C1 | N8 | C9 | 54.0° | 45.5° |
| C2 | C1 | N8 | HN8 | 179.2° | 134.6° |
| N8 | C1 | C2 | C3 | 163.6° | 173.3° |
| N8 | C1 | C2 | C5 | 3.5° | 6.8° |
| C1 | N8 | C9 | HN8 | 125.3° | 179.9° |
| C1 | N8 | C9 | C11 | 114.7° | 70.8° |
| C1 | N8 | C9 | C12 | 57.6° | 109.2° |
| H1 | C1 | C2 | C3 | 16.4° | 6.7° |
| H1 | C1 | C2 | C5 | 176.5° | 173.2° |
| H1 | C1 | N8 | C9 | 126.0° | 134.5° |
| H1 | C1 | N8 | HN8 | 0.7° | 45.5° |
| C2 | C3 | O7 | H3 | 180.0° | 180.0° |
| C3 | C2 | C5 | S6 | 98.3° | 166.5° |
| C3 | C2 | C5 | C10 | 133.0° | 45.9° |
| C3 | C2 | C5 | H5 | 12.3° | 72.9° |
| C5 | C2 | C3 | O7 | 169.0° | 5.7° |
| C5 | C2 | C3 | H3 | 11.1° | 174.2° |
| C2 | C5 | S6 | C10 | 132.1° | 120.7° |
| C2 | C5 | S6 | H5 | 105.3° | 120.5° |
| C2 | C5 | C10 | H5 | 107.8° | 118.8° |
| C2 | C5 | S6 | C11 | 72.1° | 61.9° |
| C2 | C5 | C10 | C14 | 4.4° | 127.6° |
| C2 | C5 | C10 | N16 | 175.5° | 52.3° |
| S6 | C5 | C10 | H5 | 115.2° | 118.8° |
| C5 | S6 | C11 | C9 | 52.5° | 66.0° |
| S6 | C5 | C10 | C14 | 141.4° | 109.9° |
| S6 | C5 | C10 | N16 | 38.6° | 70.2° |
| C5 | S6 | C11 | H11 | 127.5° | 113.9° |
| C10 | C5 | S6 | C11 | 60.0° | 177.4° |
| C5 | C10 | C14 | N16 | 180.0° | 179.9° |
| C5 | C10 | C14 | N18 | 180.0° | 180.0° |
| C5 | C10 | C14 | H14 | 0.0° | 0.1° |
| C5 | C10 | N16 | N17 | 180.0° | 179.8° |
| H5 | C5 | S6 | C11 | 177.4° | 58.6° |
| H5 | C5 | C10 | C14 | 103.4° | 8.9° |
| H5 | C5 | C10 | N16 | 76.7° | 171.1° |
| S6 | C11 | C9 | N8 | 99.0° | 1.8° |
| S6 | C11 | C9 | H11 | 180.0° | 179.9° |
| S6 | C11 | C9 | C12 | 73.7° | 178.3° |
| N8 | C9 | C11 | C12 | 172.7° | 179.9° |
| N8 | C9 | C11 | H11 | 81.0° | 178.3° |
| N8 | C9 | C12 | O13 | 4.2° | 180.0° |
| N8 | C9 | C12 | O15 | 177.6° | 0.1° |
| HN8 | N8 | C9 | C11 | 120.0° | 109.2° |
| HN8 | N8 | C9 | C12 | 67.7° | 70.7° |
| C11 | C9 | C12 | O13 | 177.7° | 0.1° |
| C11 | C9 | C12 | O15 | 4.0° | 180.0° |
| C12 | C9 | C11 | H11 | 106.3° | 1.6° |
| C9 | C12 | O13 | O15 | 178.2° | 179.9° |
| C9 | C12 | O13 | H13 | 180.0° | 180.0° |
| C10 | C14 | N18 | H14 | 180.0° | 180.0° |
| C14 | C10 | N16 | N17 | 0.0° | 0.3° |
| C10 | C14 | N18 | N17 | 0.0° | 0.2° |
| C10 | C14 | N18 | C19 | 180.0° | 180.0° |
| N16 | C10 | C14 | N18 | 0.0° | 0.0° |
| N16 | C10 | C14 | H14 | 180.0° | 180.0° |
| C10 | N16 | N17 | N18 | 0.0° | 0.4° |
| O15 | C12 | O13 | H13 | 1.8° | 0.0° |
| C14 | N18 | N17 | N16 | 0.0° | 0.4° |
| C14 | N18 | N17 | C19 | 179.9° | 179.8° |
| C14 | N18 | C19 | H191 | 54.8° | 89.9° |
| C14 | N18 | C19 | H192 | 180.0° | 150.0° |
| C14 | N18 | C19 | H193 | 54.8° | 30.0° |
| H14 | C14 | N18 | N17 | 180.0° | 179.8° |
| H14 | C14 | N18 | C19 | 0.0° | 0.0° |
| N16 | N17 | N18 | C19 | 180.0° | 179.8° |
| N17 | N18 | C19 | H191 | 125.1° | 90.3° |
| N17 | N18 | C19 | H192 | 0.1° | 29.7° |
| N17 | N18 | C19 | H193 | 125.3° | 149.7° |
| N18 | C19 | H191 | H192 | 134.4° | 120.1° |
| N18 | C19 | H191 | H193 | 112.8° | 120.0° |
| N18 | C19 | H192 | H193 | 125.3° | 120.0° |
| H191 | C19 | H192 | H193 | 109.5° | 120.0° |
