V05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | N1 | sing | 1.42Å | 1.39Å | |
| N1 | C1 | sing | 1.35Å | 1.32Å | |
| F2 | C12 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.25Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C12 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N2 | sing | 1.46Å | 1.47Å | |
| C4 | F1 | sing | 1.35Å | 1.35Å | |
| N7 | N2 | sing | 1.29Å | 1.33Å | Aromatic |
| N7 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.45Å | |
| C8 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N4 | sing | 1.34Å | 1.35Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| C9 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N1 | C1 | 119.7° | 120.0° |
| O2 | N1 | H7 | 120.1° | 120.0° |
| N1 | O2 | H9 | 109.5° | 114.0° |
| N1 | C1 | O1 | 122.8° | 119.9° |
| N1 | C1 | C2 | 114.3° | 120.1° |
| C1 | N1 | H7 | 120.2° | 120.0° |
| F2 | C12 | C13 | 117.8° | 120.0° |
| F2 | C12 | C5 | 119.2° | 119.9° |
| C12 | C13 | C2 | 119.4° | 119.9° |
| C13 | C12 | C5 | 123.0° | 120.1° |
| C12 | C13 | H6 | 120.3° | 120.1° |
| C13 | C2 | C1 | 119.2° | 120.2° |
| C13 | C2 | C3 | 119.0° | 119.7° |
| C2 | C13 | H6 | 120.3° | 120.0° |
| O1 | C1 | C2 | 122.9° | 120.0° |
| C1 | C2 | C3 | 121.8° | 120.1° |
| C12 | C5 | C6 | 121.6° | 119.9° |
| C12 | C5 | C4 | 116.2° | 120.2° |
| C2 | C3 | C4 | 119.0° | 119.9° |
| C2 | C3 | H8 | 120.5° | 120.0° |
| C6 | C5 | C4 | 122.2° | 119.8° |
| C5 | C6 | N2 | 111.6° | 109.5° |
| C5 | C6 | H1 | 108.9° | 109.4° |
| C5 | C6 | H2 | 108.9° | 109.5° |
| C5 | C4 | C3 | 123.2° | 120.1° |
| C5 | C4 | F1 | 118.8° | 119.9° |
| C3 | C4 | F1 | 117.9° | 120.0° |
| C4 | C3 | H8 | 120.5° | 120.1° |
| N6 | C11 | C10 | 122.6° | 119.2° |
| C11 | N6 | C8 | 117.2° | 120.7° |
| N6 | C11 | H3 | 118.7° | 120.4° |
| C11 | C10 | C9 | 116.4° | 118.6° |
| C10 | C11 | H3 | 118.7° | 120.4° |
| C11 | C10 | H5 | 121.8° | 120.7° |
| N6 | C8 | C7 | 118.4° | 119.2° |
| N6 | C8 | N5 | 124.0° | 121.6° |
| C6 | N2 | N7 | 123.9° | 125.4° |
| C6 | N2 | N3 | 123.4° | 125.4° |
| N2 | C6 | H1 | 108.9° | 109.5° |
| N2 | C6 | H2 | 109.0° | 109.5° |
| N2 | N7 | C7 | 102.7° | 107.9° |
| N7 | N2 | N3 | 112.6° | 109.3° |
| N7 | C7 | C8 | 126.0° | 126.7° |
| N7 | C7 | N4 | 111.9° | 106.6° |
| N2 | N3 | N4 | 106.9° | 109.0° |
| C10 | C9 | N5 | 122.0° | 119.2° |
| C10 | C9 | H4 | 119.0° | 120.4° |
| C9 | C10 | H5 | 121.8° | 120.7° |
| C7 | C8 | N5 | 117.7° | 119.2° |
| C8 | C7 | N4 | 122.1° | 126.7° |
| C8 | N5 | C9 | 117.9° | 120.7° |
| C7 | N4 | N3 | 105.8° | 107.3° |
| N5 | C9 | H4 | 119.0° | 120.4° |
| H1 | C6 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N1 | C1 | H7 | 180.0° | 179.9° |
| O2 | N1 | C1 | O1 | 1.7° | 0.1° |
| O2 | N1 | C1 | C2 | 179.7° | 180.0° |
| N1 | C1 | C2 | C13 | 0.4° | 180.0° |
| N1 | C1 | O1 | C2 | 178.5° | 180.0° |
| N1 | C1 | C2 | C3 | 178.8° | 0.3° |
| C1 | N1 | O2 | H9 | 0.8° | 179.9° |
| F2 | C12 | C13 | C5 | 178.7° | 180.0° |
| F2 | C12 | C13 | C2 | 177.8° | 179.9° |
| F2 | C12 | C5 | C6 | 1.4° | 0.0° |
| F2 | C12 | C5 | C4 | 179.1° | 179.9° |
| F2 | C12 | C13 | H6 | 2.2° | 0.1° |
| C12 | C13 | C2 | H6 | 180.0° | 180.0° |
| C12 | C13 | C2 | C1 | 179.8° | 180.0° |
| C12 | C13 | C2 | C3 | 1.4° | 0.3° |
| C13 | C12 | C5 | C6 | 179.9° | 180.0° |
| C13 | C12 | C5 | C4 | 0.4° | 0.1° |
| C13 | C2 | C1 | O1 | 178.2° | 0.0° |
| C13 | C2 | C1 | C3 | 178.4° | 179.8° |
| C2 | C13 | C12 | C5 | 0.9° | 0.0° |
| C13 | C2 | C3 | C4 | 0.6° | 0.5° |
| C13 | C2 | C3 | H8 | 179.5° | 179.7° |
| O1 | C1 | C2 | C3 | 0.2° | 179.8° |
| O1 | C1 | N1 | H7 | 178.3° | 180.0° |
| C1 | C2 | C3 | C4 | 178.9° | 179.7° |
| C1 | C2 | C13 | H6 | 0.3° | 0.0° |
| C2 | C1 | N1 | H7 | 0.3° | 0.0° |
| C1 | C2 | C3 | H8 | 1.1° | 0.0° |
| C12 | C5 | C6 | C4 | 179.5° | 179.9° |
| C12 | C5 | C4 | C3 | 1.2° | 0.2° |
| C12 | C5 | C6 | N2 | 97.9° | 89.9° |
| C12 | C5 | C4 | F1 | 179.7° | 179.9° |
| C12 | C5 | C6 | H1 | 141.8° | 30.0° |
| C12 | C5 | C6 | H2 | 22.4° | 150.0° |
| C5 | C12 | C13 | H6 | 179.1° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.5° |
| C2 | C3 | C4 | H8 | 180.0° | 179.7° |
| C2 | C3 | C4 | F1 | 179.8° | 179.8° |
| C3 | C2 | C13 | H6 | 178.7° | 179.8° |
| C6 | C5 | C4 | C3 | 179.2° | 179.7° |
| C5 | C6 | N2 | H1 | 120.3° | 119.9° |
| C5 | C6 | N2 | H2 | 120.3° | 120.1° |
| C6 | C5 | C4 | F1 | 0.2° | 0.0° |
| C5 | C6 | N2 | N7 | 72.7° | 90.5° |
| C5 | C6 | N2 | N3 | 103.5° | 90.0° |
| C5 | C6 | H1 | H2 | 119.0° | 120.0° |
| C5 | C4 | C3 | F1 | 179.1° | 179.8° |
| C4 | C5 | C6 | N2 | 81.6° | 90.0° |
| C4 | C5 | C6 | H1 | 38.7° | 150.1° |
| C4 | C5 | C6 | H2 | 158.1° | 30.1° |
| C5 | C4 | C3 | H8 | 179.2° | 179.8° |
| N6 | C11 | C10 | H3 | 180.0° | 179.7° |
| N6 | C11 | C10 | C9 | 0.6° | 0.0° |
| C11 | N6 | C8 | C7 | 180.0° | 180.0° |
| C11 | N6 | C8 | N5 | 0.5° | 0.0° |
| N6 | C11 | C10 | H5 | 179.4° | 180.0° |
| C10 | C11 | N6 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | N5 | 0.8° | 0.1° |
| C11 | C10 | C9 | H4 | 179.2° | 179.9° |
| N6 | C8 | C7 | N7 | 18.6° | 0.4° |
| N6 | C8 | C7 | N5 | 179.6° | 179.9° |
| N6 | C8 | C7 | N4 | 163.1° | 180.0° |
| N6 | C8 | N5 | C9 | 0.7° | 0.1° |
| C8 | N6 | C11 | H3 | 179.5° | 179.7° |
| C6 | N2 | N7 | N3 | 176.6° | 179.5° |
| C6 | N2 | N7 | C7 | 178.5° | 179.8° |
| C6 | N2 | N3 | N4 | 177.8° | 180.0° |
| N2 | C6 | H1 | H2 | 119.1° | 120.0° |
| F1 | C4 | C3 | H8 | 0.1° | 0.0° |
| N2 | N7 | C7 | C8 | 179.6° | 179.7° |
| N2 | N7 | C7 | N4 | 1.9° | 0.0° |
| N7 | N2 | N3 | N4 | 1.2° | 0.4° |
| N7 | N2 | C6 | H1 | 167.0° | 149.5° |
| N7 | N2 | C6 | H2 | 47.6° | 29.5° |
| C7 | N7 | N2 | N3 | 1.9° | 0.3° |
| N7 | C7 | C8 | N4 | 178.4° | 179.6° |
| N7 | C7 | C8 | N5 | 161.0° | 179.7° |
| N7 | C7 | N4 | N3 | 1.3° | 0.3° |
| N2 | N3 | N4 | C7 | 0.1° | 0.4° |
| N3 | N2 | C6 | H1 | 16.8° | 29.9° |
| N3 | N2 | C6 | H2 | 136.1° | 149.9° |
| C10 | C9 | N5 | C8 | 0.8° | 0.1° |
| C10 | C9 | N5 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | H3 | 179.4° | 179.7° |
| C8 | C7 | N4 | N3 | 179.9° | 180.0° |
| C7 | C8 | N5 | C9 | 179.8° | 180.0° |
| N5 | C8 | C7 | N4 | 17.3° | 0.1° |
| C8 | N5 | C9 | H4 | 179.1° | 180.0° |
| N5 | C9 | C10 | H5 | 179.2° | 180.0° |
| H3 | C11 | C10 | H5 | 0.6° | 0.3° |
| H4 | C9 | C10 | H5 | 0.8° | 0.1° |
| H7 | N1 | O2 | H9 | 179.2° | 0.0° |
