CFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.54Å | Aromatic |
| N1 | C10 | sing | 1.47Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.42Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | O11 | doub | 1.22Å | 1.20Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C6 | C5 | sing | 1.41Å | 1.46Å | Aromatic |
| C6 | O13 | doub | 1.22Å | 1.28Å | |
| N3 | C12 | sing | 1.47Å | 1.49Å | |
| N3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.31Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.40Å | Aromatic |
| N9 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.34Å | Aromatic |
| N7 | C14 | sing | 1.46Å | 1.49Å | |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C10 | 115.4° | 119.5° |
| C2 | N1 | C6 | 124.0° | 121.0° |
| N1 | C2 | N3 | 112.7° | 121.7° |
| N1 | C2 | O11 | 118.4° | 119.2° |
| C10 | N1 | C6 | 120.6° | 119.4° |
| N1 | C10 | H101 | 115.4° | 109.4° |
| N1 | C10 | H102 | 110.0° | 109.5° |
| N1 | C10 | H103 | 110.0° | 109.5° |
| N1 | C6 | C5 | 115.8° | 119.2° |
| N1 | C6 | O13 | 120.6° | 120.4° |
| N3 | C2 | O11 | 128.9° | 119.2° |
| C2 | N3 | C12 | 118.3° | 120.0° |
| C2 | N3 | C4 | 125.3° | 120.1° |
| H101 | C10 | H102 | 110.1° | 109.4° |
| H101 | C10 | H103 | 110.1° | 109.5° |
| H102 | C10 | H103 | 100.2° | 109.5° |
| C5 | C6 | O13 | 123.5° | 120.4° |
| C6 | C5 | C4 | 120.3° | 119.1° |
| C6 | C5 | N7 | 133.2° | 134.5° |
| C12 | N3 | C4 | 116.4° | 119.9° |
| N3 | C12 | H121 | 118.4° | 109.5° |
| N3 | C12 | H122 | 109.0° | 109.5° |
| N3 | C12 | H123 | 109.1° | 109.5° |
| N3 | C4 | C5 | 121.7° | 118.9° |
| N3 | C4 | N9 | 126.2° | 133.9° |
| H121 | C12 | H122 | 109.0° | 109.5° |
| H121 | C12 | H123 | 109.0° | 109.5° |
| H122 | C12 | H123 | 101.0° | 109.4° |
| C5 | C4 | N9 | 112.0° | 107.2° |
| C4 | C5 | N7 | 106.4° | 106.3° |
| C4 | N9 | C8 | 103.9° | 109.8° |
| C5 | N7 | C8 | 103.3° | 106.9° |
| C5 | N7 | C14 | 127.6° | 126.5° |
| N9 | C8 | N7 | 114.4° | 109.7° |
| N9 | C8 | H81 | 122.7° | 125.2° |
| C8 | N7 | C14 | 129.1° | 126.5° |
| N7 | C8 | H81 | 122.9° | 125.1° |
| N7 | C14 | H141 | 127.6° | 109.5° |
| N7 | C14 | H142 | 105.8° | 109.5° |
| N7 | C14 | H143 | 105.8° | 109.4° |
| H141 | C14 | H142 | 105.9° | 109.5° |
| H141 | C14 | H143 | 105.9° | 109.4° |
| H142 | C14 | H143 | 103.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C10 | C6 | 178.5° | 180.0° |
| N1 | C2 | N3 | O11 | 179.5° | 180.0° |
| C2 | N1 | C10 | H101 | 180.0° | 0.1° |
| C2 | N1 | C10 | H102 | 54.7° | 120.0° |
| C2 | N1 | C10 | H103 | 54.7° | 120.0° |
| C2 | N1 | C6 | C5 | 2.9° | 0.3° |
| C2 | N1 | C6 | O13 | 179.7° | 179.9° |
| N1 | C2 | N3 | C12 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.7° | 0.0° |
| C10 | N1 | C2 | N3 | 179.9° | 180.0° |
| C10 | N1 | C2 | O11 | 0.5° | 0.0° |
| N1 | C10 | H101 | H102 | 125.3° | 119.9° |
| N1 | C10 | H101 | H103 | 125.2° | 120.0° |
| N1 | C10 | H102 | H103 | 115.8° | 120.1° |
| C10 | N1 | C6 | C5 | 178.8° | 179.7° |
| C10 | N1 | C6 | O13 | 2.0° | 0.1° |
| C6 | N1 | C2 | N3 | 1.5° | 0.0° |
| C6 | N1 | C2 | O11 | 178.9° | 180.0° |
| C6 | N1 | C10 | H101 | 1.6° | 180.0° |
| C6 | N1 | C10 | H102 | 123.7° | 60.1° |
| C6 | N1 | C10 | H103 | 126.8° | 60.0° |
| N1 | C6 | C5 | O13 | 176.7° | 179.6° |
| N1 | C6 | C5 | C4 | 3.6° | 0.6° |
| N1 | C6 | C5 | N7 | 179.1° | 179.7° |
| C2 | N3 | C12 | C4 | 179.3° | 180.0° |
| C2 | N3 | C12 | H121 | 180.0° | 0.0° |
| C2 | N3 | C12 | H122 | 54.8° | 120.0° |
| C2 | N3 | C12 | H123 | 54.7° | 120.0° |
| C2 | N3 | C4 | C5 | 1.6° | 0.2° |
| C2 | N3 | C4 | N9 | 179.5° | 180.0° |
| O11 | C2 | N3 | C12 | 0.6° | 0.0° |
| O11 | C2 | N3 | C4 | 179.8° | 180.0° |
| H101 | C10 | H102 | H103 | 115.9° | 120.0° |
| C6 | C5 | C4 | N3 | 3.0° | 0.5° |
| C6 | C5 | C4 | N7 | 176.6° | 179.3° |
| C6 | C5 | C4 | N9 | 178.8° | 179.7° |
| C6 | C5 | N7 | C8 | 178.0° | 179.5° |
| C6 | C5 | N7 | C14 | 4.2° | 0.7° |
| O13 | C6 | C5 | C4 | 179.7° | 179.8° |
| O13 | C6 | C5 | N7 | 4.3° | 0.7° |
| N3 | C12 | H121 | H122 | 125.3° | 120.0° |
| N3 | C12 | H121 | H123 | 125.3° | 120.0° |
| N3 | C12 | H122 | H123 | 114.8° | 120.0° |
| C12 | N3 | C4 | C5 | 179.2° | 179.8° |
| C12 | N3 | C4 | N9 | 1.3° | 0.0° |
| C4 | N3 | C12 | H121 | 0.7° | 180.0° |
| C4 | N3 | C12 | H122 | 126.0° | 60.0° |
| C4 | N3 | C12 | H123 | 124.5° | 60.0° |
| N3 | C4 | C5 | N9 | 178.2° | 179.8° |
| N3 | C4 | C5 | N7 | 179.6° | 179.8° |
| N3 | C4 | N9 | C8 | 179.4° | 180.0° |
| H121 | C12 | H122 | H123 | 114.6° | 120.0° |
| C5 | C4 | N9 | C8 | 1.4° | 0.2° |
| C4 | C5 | N7 | C8 | 2.0° | 0.3° |
| C4 | C5 | N7 | C14 | 179.9° | 179.9° |
| N9 | C4 | C5 | N7 | 2.2° | 0.3° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H81 | 179.9° | 180.0° |
| C5 | N7 | C8 | N9 | 1.3° | 0.2° |
| C5 | N7 | C8 | C14 | 177.8° | 179.8° |
| C5 | N7 | C8 | H81 | 178.6° | 179.8° |
| C5 | N7 | C14 | H141 | 180.0° | 90.3° |
| C5 | N7 | C14 | H142 | 54.7° | 29.7° |
| C5 | N7 | C14 | H143 | 54.7° | 149.8° |
| N9 | C8 | N7 | H81 | 180.0° | 180.0° |
| N9 | C8 | N7 | C14 | 179.1° | 180.0° |
| C8 | N7 | C14 | H141 | 2.7° | 90.0° |
| C8 | N7 | C14 | H142 | 128.0° | 150.0° |
| C8 | N7 | C14 | H143 | 122.6° | 29.9° |
| C14 | N7 | C8 | H81 | 0.9° | 0.0° |
| N7 | C14 | H141 | H142 | 125.2° | 120.0° |
| N7 | C14 | H141 | H143 | 125.2° | 119.9° |
| N7 | C14 | H142 | H143 | 111.1° | 120.0° |
| H141 | C14 | H142 | H143 | 111.2° | 120.0° |
