KQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| N | C2 | sing | 1.38Å | 1.35Å | |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.47Å | 1.46Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 117.3° | 120.0° |
| C | N | C2 | 121.7° | 120.0° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.4° |
| C1 | N | C2 | 121.1° | 120.0° |
| N | C1 | H6 | 109.5° | 109.4° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.5° | 109.5° |
| N | C2 | N1 | 117.3° | 119.1° |
| N | C2 | N4 | 116.8° | 119.1° |
| N1 | C2 | N4 | 125.8° | 121.7° |
| C2 | N1 | C3 | 115.2° | 121.0° |
| C2 | N4 | C5 | 116.5° | 120.6° |
| N1 | C3 | C4 | 123.8° | 119.3° |
| N1 | C3 | H7 | 118.1° | 120.4° |
| N4 | C5 | C4 | 122.1° | 118.9° |
| N4 | C5 | C6 | 116.7° | 120.5° |
| C3 | C4 | C5 | 116.4° | 118.5° |
| C4 | C3 | H7 | 118.1° | 120.4° |
| C3 | C4 | H8 | 121.8° | 120.7° |
| C4 | C5 | C6 | 121.2° | 120.6° |
| C5 | C4 | H8 | 121.8° | 120.8° |
| C5 | C6 | C9 | 128.9° | 126.8° |
| C5 | C6 | C7 | 125.7° | 126.8° |
| C11 | C10 | C9 | 118.3° | 118.1° |
| C10 | C11 | C12 | 119.5° | 119.3° |
| C11 | C10 | H10 | 120.8° | 120.9° |
| C10 | C11 | H11 | 120.3° | 120.3° |
| C10 | C9 | C6 | 136.6° | 134.2° |
| C10 | C9 | C8 | 116.8° | 119.6° |
| C9 | C10 | H10 | 120.9° | 121.0° |
| C11 | C12 | N3 | 124.1° | 121.5° |
| C12 | C11 | H11 | 120.2° | 120.3° |
| C11 | C12 | H12 | 117.9° | 119.2° |
| C9 | C6 | C7 | 105.5° | 106.5° |
| C6 | C9 | C8 | 106.7° | 106.1° |
| C6 | C7 | N2 | 110.9° | 109.7° |
| C6 | C7 | H9 | 124.6° | 125.1° |
| C9 | C8 | N3 | 126.4° | 119.7° |
| C9 | C8 | N2 | 108.3° | 107.2° |
| C12 | N3 | C8 | 114.9° | 121.7° |
| N3 | C12 | H12 | 117.9° | 119.3° |
| C7 | N2 | C8 | 108.6° | 110.4° |
| N2 | C7 | H9 | 124.5° | 125.1° |
| C7 | N2 | H | 125.7° | 124.8° |
| N3 | C8 | N2 | 125.3° | 133.0° |
| C8 | N2 | H | 125.7° | 124.8° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H6 | C1 | H4 | 109.5° | 109.5° |
| H6 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 179.4° | 179.9° |
| C | N | C2 | N1 | 4.2° | 0.0° |
| C | N | C2 | N4 | 172.7° | 179.8° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H3 | 120.0° | 119.9° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| C | N | C1 | H6 | 180.0° | 90.0° |
| C | N | C1 | H4 | 60.0° | 29.9° |
| C | N | C1 | H5 | 60.0° | 150.0° |
| C1 | N | C2 | N1 | 176.4° | 179.9° |
| C1 | N | C2 | N4 | 6.7° | 0.3° |
| C1 | N | C | H1 | 180.0° | 180.0° |
| C1 | N | C | H2 | 60.0° | 59.9° |
| C1 | N | C | H3 | 60.0° | 60.1° |
| N | C1 | H6 | H4 | 120.0° | 120.0° |
| N | C1 | H6 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| N | C2 | N1 | N4 | 176.6° | 179.7° |
| N | C2 | N1 | C3 | 174.9° | 180.0° |
| N | C2 | N4 | C5 | 175.6° | 180.0° |
| C2 | N | C | H1 | 0.6° | 0.0° |
| C2 | N | C | H2 | 120.6° | 120.0° |
| C2 | N | C | H3 | 119.4° | 120.0° |
| C2 | N | C1 | H6 | 0.6° | 90.0° |
| C2 | N | C1 | H4 | 119.4° | 150.0° |
| C2 | N | C1 | H5 | 120.6° | 29.9° |
| N1 | C2 | N4 | C5 | 1.0° | 0.3° |
| C2 | N1 | C3 | C4 | 0.2° | 0.1° |
| C2 | N1 | C3 | H7 | 179.8° | 179.8° |
| N4 | C2 | N1 | C3 | 1.7° | 0.2° |
| C2 | N4 | C5 | C4 | 1.1° | 0.0° |
| C2 | N4 | C5 | C6 | 179.0° | 179.7° |
| N1 | C3 | C4 | H7 | 180.0° | 179.7° |
| N1 | C3 | C4 | C5 | 1.8° | 0.3° |
| N1 | C3 | C4 | H8 | 178.2° | 179.7° |
| N4 | C5 | C4 | C3 | 2.4° | 0.3° |
| N4 | C5 | C4 | C6 | 179.9° | 179.7° |
| N4 | C5 | C6 | C9 | 4.0° | 0.3° |
| N4 | C5 | C6 | C7 | 176.0° | 179.8° |
| N4 | C5 | C4 | H8 | 177.5° | 179.8° |
| C3 | C4 | C5 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 177.7° | 180.0° |
| C4 | C5 | C6 | C9 | 176.1° | 180.0° |
| C4 | C5 | C6 | C7 | 3.9° | 0.0° |
| C5 | C4 | C3 | H7 | 178.2° | 180.0° |
| C5 | C6 | C9 | C10 | 1.2° | 0.0° |
| C5 | C6 | C9 | C7 | 180.0° | 180.0° |
| C5 | C6 | C9 | C8 | 179.1° | 180.0° |
| C5 | C6 | C7 | N2 | 179.0° | 180.0° |
| C6 | C5 | C4 | H8 | 2.3° | 0.0° |
| C5 | C6 | C7 | H9 | 1.0° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C6 | 178.4° | 180.0° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | C11 | C12 | N3 | 0.3° | 0.1° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C6 | C8 | 177.9° | 179.9° |
| C10 | C9 | C6 | C7 | 178.8° | 180.0° |
| C10 | C9 | C8 | N3 | 0.4° | 0.0° |
| C10 | C9 | C8 | N2 | 178.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.6° | 179.9° |
| C11 | C12 | N3 | H12 | 180.0° | 179.9° |
| C11 | C12 | N3 | C8 | 0.6° | 0.1° |
| C12 | C11 | C10 | H10 | 179.6° | 179.7° |
| C9 | C6 | C7 | N2 | 1.0° | 0.0° |
| C6 | C9 | C8 | N3 | 178.7° | 180.0° |
| C6 | C9 | C8 | N2 | 0.5° | 0.0° |
| C6 | C9 | C10 | H10 | 1.6° | 0.3° |
| C9 | C6 | C7 | H9 | 179.0° | 180.0° |
| C7 | C6 | C9 | C8 | 0.9° | 0.0° |
| C6 | C7 | N2 | H9 | 180.0° | 180.0° |
| C6 | C7 | N2 | C8 | 0.7° | 0.0° |
| C6 | C7 | N2 | H | 179.3° | 180.0° |
| C9 | C8 | N3 | C12 | 0.3° | 0.1° |
| C9 | C8 | N2 | C7 | 0.1° | 0.0° |
| C9 | C8 | N3 | N2 | 179.1° | 180.0° |
| C8 | C9 | C10 | H10 | 179.3° | 179.7° |
| C9 | C8 | N2 | H | 180.0° | 180.0° |
| C12 | N3 | C8 | N2 | 179.4° | 180.0° |
| N3 | C12 | C11 | H11 | 179.7° | 179.9° |
| C7 | N2 | C8 | N3 | 179.3° | 180.0° |
| C7 | N2 | C8 | H | 180.0° | 180.0° |
| C8 | N3 | C12 | H12 | 179.4° | 180.0° |
| N3 | C8 | N2 | H | 0.7° | 0.0° |
| C8 | N2 | C7 | H9 | 179.3° | 180.0° |
| H10 | C10 | C11 | H11 | 0.4° | 0.2° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H6 | C1 | H4 | H5 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| H7 | C3 | C4 | H8 | 1.8° | 0.0° |
| H9 | C7 | N2 | H | 0.6° | 0.0° |
