100
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N3 | sing | 1.29Å | 1.38Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N3 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | N4 | sing | 1.34Å | 1.33Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.50Å | |
| N4 | N2 | doub | 1.29Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.47Å | |
| C8 | O1 | sing | 1.35Å | 1.34Å | |
| C9 | C11 | sing | 1.41Å | 1.46Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.73Å | |
| C10 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.46Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | N9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C7 | C11 | sing | 1.47Å | 1.40Å | |
| C12 | N9 | sing | 1.36Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C11 | O2 | doub | 1.22Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N1 | N2 | 104.1° | 109.4° |
| N3 | N1 | HN1 | 127.9° | 125.4° |
| N1 | N3 | C3 | 114.3° | 107.8° |
| N2 | N1 | HN1 | 128.1° | 125.3° |
| N1 | N2 | N4 | 105.0° | 109.0° |
| N3 | C3 | N4 | 102.6° | 106.6° |
| N3 | C3 | C8 | 127.8° | 126.7° |
| N4 | C3 | C8 | 129.6° | 126.7° |
| C3 | N4 | N2 | 114.0° | 107.2° |
| C3 | C8 | C9 | 118.4° | 120.0° |
| C3 | C8 | O1 | 120.2° | 120.0° |
| C9 | C8 | O1 | 121.4° | 120.0° |
| C8 | C9 | C11 | 123.3° | 120.0° |
| C8 | C9 | H9 | 118.5° | 120.0° |
| C8 | O1 | HO1 | 120.1° | 114.0° |
| C11 | C9 | H9 | 118.2° | 120.0° |
| C9 | C11 | C7 | 119.9° | 120.0° |
| C9 | C11 | O2 | 120.2° | 119.9° |
| C2 | C1 | C6 | 119.9° | 120.7° |
| C2 | C1 | H1 | 119.8° | 119.6° |
| C1 | C2 | C10 | 121.5° | 120.3° |
| C1 | C2 | CL1 | 118.5° | 119.9° |
| C6 | C1 | H1 | 120.2° | 119.7° |
| C1 | C6 | C5 | 119.2° | 119.9° |
| C1 | C6 | H6 | 120.3° | 120.1° |
| C10 | C2 | CL1 | 119.9° | 119.9° |
| C2 | C10 | C4 | 119.1° | 119.6° |
| C2 | C10 | H10 | 120.1° | 120.2° |
| C4 | C10 | H10 | 120.8° | 120.2° |
| C10 | C4 | C5 | 119.3° | 120.1° |
| C10 | C4 | C7 | 133.5° | 134.0° |
| C5 | C4 | C7 | 107.2° | 105.9° |
| C4 | C5 | C6 | 120.9° | 119.4° |
| C4 | C5 | N9 | 106.7° | 107.4° |
| C4 | C7 | C12 | 106.1° | 106.5° |
| C4 | C7 | C11 | 125.5° | 126.8° |
| C6 | C5 | N9 | 132.4° | 133.2° |
| C5 | C6 | H6 | 120.5° | 120.0° |
| C5 | N9 | C12 | 110.5° | 110.4° |
| C5 | N9 | HN9 | 124.9° | 124.8° |
| C12 | C7 | C11 | 128.4° | 126.8° |
| C7 | C12 | N9 | 109.5° | 109.8° |
| C7 | C12 | H12 | 126.0° | 125.1° |
| C7 | C11 | O2 | 119.8° | 120.0° |
| N9 | C12 | H12 | 124.5° | 125.1° |
| C12 | N9 | HN9 | 124.6° | 124.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N1 | N2 | HN1 | 180.0° | 179.7° |
| N1 | N3 | C3 | N4 | 0.2° | 0.0° |
| N1 | N3 | C3 | C8 | 179.9° | 180.0° |
| N3 | N1 | N2 | N4 | 0.1° | 0.0° |
| N2 | N1 | N3 | C3 | 0.1° | 0.0° |
| N1 | N2 | N4 | C3 | 0.2° | 0.0° |
| HN1 | N1 | N3 | C3 | 179.9° | 179.7° |
| HN1 | N1 | N2 | N4 | 179.9° | 179.7° |
| N3 | C3 | N4 | C8 | 179.7° | 180.0° |
| N3 | C3 | N4 | N2 | 0.3° | 0.0° |
| N3 | C3 | C8 | C9 | 178.4° | 180.0° |
| N3 | C3 | C8 | O1 | 2.0° | 0.1° |
| N4 | C3 | C8 | C9 | 1.2° | 0.0° |
| N4 | C3 | C8 | O1 | 178.4° | 180.0° |
| C8 | C3 | N4 | N2 | 180.0° | 180.0° |
| C3 | C8 | C9 | O1 | 179.6° | 180.0° |
| C3 | C8 | C9 | C11 | 177.0° | 174.6° |
| C3 | C8 | C9 | H9 | 3.0° | 5.3° |
| C3 | C8 | O1 | HO1 | 180.0° | 174.2° |
| C8 | C9 | C11 | H9 | 180.0° | 179.9° |
| C9 | C8 | O1 | HO1 | 0.4° | 5.7° |
| C8 | C9 | C11 | C7 | 179.0° | 174.0° |
| C8 | C9 | C11 | O2 | 0.5° | 6.0° |
| O1 | C8 | C9 | C11 | 2.6° | 5.3° |
| O1 | C8 | C9 | H9 | 177.4° | 174.7° |
| C9 | C11 | C7 | C4 | 142.9° | 180.0° |
| C9 | C11 | C7 | C12 | 36.4° | 0.0° |
| C9 | C11 | C7 | O2 | 179.5° | 180.0° |
| H9 | C9 | C11 | C7 | 1.0° | 5.9° |
| H9 | C9 | C11 | O2 | 179.5° | 174.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C10 | CL1 | 179.4° | 179.9° |
| C1 | C2 | C10 | C4 | 0.6° | 0.1° |
| C1 | C2 | C10 | H10 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C6 | C1 | C2 | C10 | 0.6° | 0.1° |
| C6 | C1 | C2 | CL1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | N9 | 179.9° | 179.9° |
| H1 | C1 | C2 | C10 | 179.4° | 179.7° |
| H1 | C1 | C2 | CL1 | 0.0° | 0.2° |
| H1 | C1 | C6 | C5 | 179.7° | 179.7° |
| H1 | C1 | C6 | H6 | 0.3° | 0.2° |
| C2 | C10 | C4 | H10 | 180.0° | 179.8° |
| C2 | C10 | C4 | C5 | 0.3° | 0.1° |
| C2 | C10 | C4 | C7 | 179.7° | 180.0° |
| CL1 | C2 | C10 | C4 | 179.9° | 180.0° |
| CL1 | C2 | C10 | H10 | 0.0° | 0.1° |
| C10 | C4 | C5 | C7 | 180.0° | 179.9° |
| C10 | C4 | C5 | C6 | 0.0° | 0.1° |
| C10 | C4 | C5 | N9 | 179.9° | 179.9° |
| C10 | C4 | C7 | C12 | 179.9° | 179.9° |
| C10 | C4 | C7 | C11 | 0.4° | 0.1° |
| H10 | C10 | C4 | C5 | 179.7° | 179.9° |
| H10 | C10 | C4 | C7 | 0.3° | 0.2° |
| C4 | C5 | C6 | N9 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C7 | C12 | 0.2° | 0.1° |
| C5 | C4 | C7 | C11 | 179.6° | 180.0° |
| C4 | C5 | N9 | C12 | 0.0° | 0.0° |
| C4 | C5 | N9 | HN9 | 180.0° | 179.9° |
| C7 | C4 | C5 | C6 | 180.0° | 180.0° |
| C7 | C4 | C5 | N9 | 0.1° | 0.0° |
| C4 | C7 | C12 | C11 | 179.4° | 179.9° |
| C4 | C7 | C12 | N9 | 0.2° | 0.1° |
| C4 | C7 | C12 | H12 | 179.9° | 179.9° |
| C4 | C7 | C11 | O2 | 37.5° | 0.0° |
| C6 | C5 | N9 | C12 | 179.9° | 180.0° |
| C6 | C5 | N9 | HN9 | 0.1° | 0.1° |
| N9 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | N9 | C12 | C7 | 0.1° | 0.1° |
| C5 | N9 | C12 | HN9 | 180.0° | 179.9° |
| C5 | N9 | C12 | H12 | 179.9° | 179.9° |
| C7 | C12 | N9 | H12 | 180.0° | 180.0° |
| C7 | C12 | N9 | HN9 | 179.9° | 179.9° |
| C12 | C7 | C11 | O2 | 143.1° | 180.0° |
| C11 | C7 | C12 | N9 | 179.6° | 180.0° |
| C11 | C7 | C12 | H12 | 0.4° | 0.0° |
| H12 | C12 | N9 | HN9 | 0.1° | 0.1° |
