25O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C11 | sing | 1.39Å | 1.40Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.34Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N4 | doub | 1.32Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.33Å | 1.40Å | Aromatic |
| N4 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| N2 | C10 | doub | 1.33Å | 1.36Å | Aromatic |
| N | C10 | sing | 1.37Å | 1.47Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.45Å | |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | N1 | sing | 1.34Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.54Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C11 | N4 | 124.4° | 125.3° |
| N3 | C11 | N2 | 119.0° | 125.3° |
| C11 | N3 | H6 | 109.5° | 120.1° |
| C11 | N3 | H7 | 109.5° | 120.0° |
| C9 | C8 | C7 | 119.4° | 120.2° |
| C8 | C9 | C4 | 120.6° | 119.8° |
| C9 | C8 | H4 | 120.3° | 119.9° |
| C8 | C9 | H5 | 119.7° | 120.1° |
| C8 | C7 | C6 | 120.6° | 120.3° |
| C8 | C7 | H3 | 119.7° | 119.9° |
| C7 | C8 | H4 | 120.3° | 119.9° |
| C9 | C4 | C3 | 115.5° | 120.1° |
| C9 | C4 | C5 | 117.8° | 119.7° |
| C4 | C9 | H5 | 119.7° | 120.1° |
| N4 | C11 | N2 | 116.6° | 109.4° |
| C11 | N4 | N | 101.8° | 107.0° |
| C11 | N2 | C10 | 102.9° | 109.7° |
| N4 | N | C10 | 110.0° | 106.5° |
| N4 | N | C3 | 129.5° | 133.2° |
| C7 | C6 | C5 | 121.3° | 120.2° |
| C7 | C6 | H2 | 119.3° | 119.9° |
| C6 | C7 | H3 | 119.7° | 119.9° |
| N2 | C10 | N | 108.7° | 107.4° |
| N2 | C10 | N1 | 128.9° | 132.2° |
| C10 | N | C3 | 120.5° | 120.2° |
| N | C10 | N1 | 122.5° | 120.4° |
| N | C3 | C4 | 117.6° | 120.7° |
| N | C3 | C2 | 114.5° | 118.7° |
| C3 | C4 | C5 | 125.5° | 120.1° |
| C4 | C3 | C2 | 127.8° | 120.7° |
| C4 | C5 | C6 | 120.2° | 119.8° |
| C4 | C5 | H1 | 119.9° | 120.1° |
| C6 | C5 | H1 | 119.9° | 120.1° |
| C5 | C6 | H2 | 119.4° | 119.9° |
| C10 | N1 | C1 | 116.0° | 121.3° |
| C3 | C2 | C1 | 122.6° | 118.9° |
| C3 | C2 | H11 | 118.7° | 120.5° |
| N1 | C1 | C2 | 123.8° | 120.5° |
| N1 | C1 | C | 120.4° | 119.7° |
| C2 | C1 | C | 115.8° | 119.8° |
| C1 | C2 | H11 | 118.7° | 120.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.4° |
| H6 | N3 | H7 | 109.5° | 120.0° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C11 | N4 | N2 | 179.3° | 179.8° |
| N3 | C11 | N4 | N | 179.5° | 179.8° |
| N3 | C11 | N2 | C10 | 178.6° | 179.8° |
| C11 | N3 | H6 | H7 | 120.0° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.6° |
| C8 | C9 | C4 | H5 | 180.0° | 179.5° |
| C9 | C8 | C7 | C6 | 1.5° | 0.2° |
| C8 | C9 | C4 | C3 | 167.9° | 179.8° |
| C8 | C9 | C4 | C5 | 0.2° | 0.5° |
| C9 | C8 | C7 | H3 | 178.5° | 179.8° |
| C7 | C8 | C9 | C4 | 1.8° | 0.5° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.8° | 0.0° |
| C8 | C7 | C6 | H2 | 179.2° | 180.0° |
| C7 | C8 | C9 | H5 | 178.2° | 180.0° |
| C9 | C4 | C3 | N | 47.0° | 64.8° |
| C9 | C4 | C3 | C5 | 166.6° | 179.8° |
| C9 | C4 | C5 | C6 | 2.5° | 0.2° |
| C9 | C4 | C3 | C2 | 137.9° | 115.3° |
| C9 | C4 | C5 | H1 | 177.5° | 179.8° |
| C4 | C9 | C8 | H4 | 178.2° | 179.9° |
| N4 | C11 | N2 | C10 | 0.8° | 0.0° |
| C11 | N4 | N | C10 | 1.0° | 0.0° |
| C11 | N4 | N | C3 | 176.2° | 179.9° |
| N4 | C11 | N3 | H6 | 0.0° | 0.1° |
| N4 | C11 | N3 | H7 | 120.0° | 179.9° |
| N2 | C11 | N4 | N | 0.2° | 0.0° |
| C11 | N2 | C10 | N | 1.3° | 0.0° |
| C11 | N2 | C10 | N1 | 179.9° | 180.0° |
| N2 | C11 | N3 | H6 | 179.4° | 179.7° |
| N2 | C11 | N3 | H7 | 60.6° | 0.3° |
| N4 | N | C10 | N2 | 1.6° | 0.0° |
| N4 | N | C10 | C3 | 177.5° | 179.9° |
| N4 | N | C3 | C4 | 3.8° | 0.1° |
| N4 | N | C10 | N1 | 179.6° | 180.0° |
| N4 | N | C3 | C2 | 179.5° | 180.0° |
| C7 | C6 | C5 | C4 | 2.9° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 177.1° | 180.0° |
| C6 | C7 | C8 | H4 | 178.5° | 179.9° |
| N2 | C10 | N | N1 | 178.8° | 180.0° |
| N2 | C10 | N | C3 | 175.9° | 180.0° |
| N2 | C10 | N1 | C1 | 177.7° | 180.0° |
| C10 | N | C3 | C4 | 179.3° | 180.0° |
| C10 | N | C3 | C2 | 3.5° | 0.1° |
| N | C10 | N1 | C1 | 0.9° | 0.1° |
| N | C3 | C4 | C2 | 175.1° | 179.9° |
| N | C3 | C4 | C5 | 146.3° | 115.0° |
| C3 | N | C10 | N1 | 2.9° | 0.1° |
| N | C3 | C2 | C1 | 2.4° | 0.0° |
| N | C3 | C2 | H11 | 177.5° | 180.0° |
| C3 | C4 | C5 | C6 | 168.9° | 180.0° |
| C4 | C3 | C2 | C1 | 177.7° | 180.0° |
| C3 | C4 | C5 | H1 | 11.1° | 0.0° |
| C3 | C4 | C9 | H5 | 12.0° | 0.3° |
| C4 | C3 | C2 | H11 | 2.3° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 28.7° | 65.0° |
| C4 | C5 | C6 | H2 | 177.1° | 180.0° |
| C5 | C4 | C9 | H5 | 179.7° | 179.9° |
| C5 | C6 | C7 | H3 | 179.1° | 179.9° |
| C10 | N1 | C1 | C2 | 0.3° | 0.0° |
| C10 | N1 | C1 | C | 179.0° | 180.0° |
| C3 | C2 | C1 | N1 | 0.5° | 0.0° |
| C3 | C2 | C1 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 178.2° | 180.0° |
| N1 | C1 | C2 | C | 178.7° | 180.0° |
| N1 | C1 | C | H8 | 0.0° | 0.0° |
| N1 | C1 | C | H9 | 120.0° | 120.0° |
| N1 | C1 | C | H10 | 120.0° | 120.0° |
| N1 | C1 | C2 | H11 | 179.5° | 180.0° |
| C2 | C1 | C | H8 | 178.8° | 180.0° |
| C2 | C1 | C | H9 | 58.8° | 60.0° |
| C2 | C1 | C | H10 | 61.2° | 60.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | C2 | H11 | 1.8° | 0.0° |
| H1 | C5 | C6 | H2 | 2.9° | 0.0° |
| H2 | C6 | C7 | H3 | 0.9° | 0.0° |
| H3 | C7 | C8 | H4 | 1.5° | 0.2° |
| H4 | C8 | C9 | H5 | 1.8° | 0.4° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
