A1BQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C5 | sing | 1.40Å | 1.43Å | |
| C6 | N | sing | 1.40Å | 1.37Å | |
| C6 | C7 | sing | 1.40Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.41Å | Aromatic |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.36Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.7° | 120.0° |
| C | C1 | C12 | 121.1° | 119.9° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | C3 | 122.2° | 120.1° |
| C2 | C1 | C12 | 118.0° | 120.1° |
| C1 | C2 | H3 | 118.9° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C2 | C3 | C5 | 118.2° | 120.0° |
| C3 | C2 | H3 | 118.9° | 119.9° |
| C4 | C3 | C5 | 122.2° | 120.0° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.4° | 109.5° |
| C3 | C5 | N | 119.6° | 120.1° |
| C3 | C5 | C10 | 121.3° | 119.8° |
| C5 | N | C6 | 125.7° | 120.0° |
| N | C5 | C10 | 119.1° | 120.1° |
| C5 | N | H7 | 117.1° | 120.0° |
| N | C6 | C7 | 125.8° | 126.0° |
| N | C6 | N2 | 120.9° | 126.0° |
| C6 | N | H7 | 117.2° | 120.0° |
| C6 | C7 | C8 | 103.6° | 107.9° |
| C7 | C6 | N2 | 113.0° | 108.0° |
| C6 | C7 | H8 | 128.2° | 126.1° |
| C7 | C8 | N1 | 107.0° | 107.9° |
| C8 | C7 | H8 | 128.2° | 126.0° |
| C7 | C8 | H9 | 126.5° | 126.1° |
| C8 | N1 | C9 | 126.9° | 126.0° |
| C8 | N1 | N2 | 113.7° | 108.0° |
| N1 | C8 | H9 | 126.5° | 126.0° |
| C9 | N1 | N2 | 119.3° | 126.0° |
| N1 | C9 | H12 | 109.5° | 109.5° |
| N1 | C9 | H10 | 109.4° | 109.4° |
| N1 | C9 | H11 | 109.5° | 109.5° |
| N1 | N2 | C6 | 102.7° | 108.2° |
| C5 | C10 | C11 | 121.8° | 120.0° |
| C5 | C10 | C12 | 118.0° | 119.9° |
| C11 | C10 | C12 | 120.2° | 120.0° |
| C10 | C11 | H15 | 109.5° | 109.4° |
| C10 | C11 | H14 | 109.5° | 109.4° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C12 | C1 | 122.2° | 120.1° |
| C10 | C12 | H16 | 118.9° | 120.0° |
| C1 | C12 | H16 | 118.9° | 119.9° |
| H4 | C4 | H6 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H15 | C11 | H14 | 109.5° | 109.4° |
| H15 | C11 | H13 | 109.5° | 109.5° |
| H14 | C11 | H13 | 109.5° | 109.6° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| H | C | H2 | 109.4° | 109.5° |
| H12 | C9 | H10 | 109.5° | 109.4° |
| H12 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C12 | 176.3° | 180.0° |
| C | C1 | C2 | C3 | 173.2° | 179.9° |
| C | C1 | C12 | C10 | 175.1° | 180.0° |
| C | C1 | C12 | H16 | 4.9° | 0.0° |
| C1 | C | H1 | H | 120.0° | 120.1° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 6.8° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 170.6° | 180.0° |
| C1 | C2 | C3 | C5 | 3.1° | 0.1° |
| C2 | C1 | C12 | C10 | 1.2° | 0.0° |
| C2 | C1 | C12 | H16 | 178.8° | 180.0° |
| C2 | C1 | C | H1 | 88.1° | 89.9° |
| C2 | C1 | C | H | 151.9° | 150.1° |
| C2 | C1 | C | H2 | 31.9° | 30.0° |
| C2 | C3 | C4 | C5 | 173.4° | 179.9° |
| C2 | C3 | C5 | N | 179.8° | 179.8° |
| C2 | C3 | C5 | C10 | 1.2° | 0.1° |
| C3 | C2 | C1 | C12 | 3.1° | 0.1° |
| C2 | C3 | C4 | H4 | 93.1° | 95.4° |
| C2 | C3 | C4 | H6 | 146.9° | 24.6° |
| C2 | C3 | C4 | H5 | 26.9° | 144.6° |
| C4 | C3 | C5 | N | 6.3° | 0.4° |
| C4 | C3 | C5 | C10 | 172.3° | 180.0° |
| C3 | C4 | H4 | H6 | 120.0° | 120.1° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C3 | C4 | H6 | H5 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3 | 9.5° | 0.1° |
| C3 | C5 | N | C10 | 178.6° | 179.7° |
| C3 | C5 | N | C6 | 66.1° | 105.5° |
| C3 | C5 | C10 | C11 | 178.5° | 180.0° |
| C3 | C5 | C10 | C12 | 0.6° | 0.0° |
| C5 | C3 | C4 | H4 | 93.5° | 84.4° |
| C5 | C3 | C4 | H6 | 26.5° | 155.6° |
| C5 | C3 | C4 | H5 | 146.5° | 35.6° |
| C5 | C3 | C2 | H3 | 176.9° | 180.0° |
| C3 | C5 | N | H7 | 113.9° | 74.5° |
| C5 | N | C6 | H7 | 180.0° | 180.0° |
| C5 | N | C6 | C7 | 175.9° | 6.6° |
| C5 | N | C6 | N2 | 2.2° | 173.4° |
| N | C5 | C10 | C11 | 2.9° | 0.3° |
| N | C5 | C10 | C12 | 178.0° | 179.7° |
| N | C6 | C7 | N2 | 174.1° | 180.0° |
| N | C6 | C7 | C8 | 174.5° | 180.0° |
| N | C6 | N2 | N1 | 174.5° | 180.0° |
| C6 | N | C5 | C10 | 115.3° | 74.9° |
| N | C6 | C7 | H8 | 5.5° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | N1 | 0.5° | 0.0° |
| C7 | C6 | N2 | N1 | 0.0° | 0.0° |
| C6 | C7 | C8 | H9 | 179.4° | 180.0° |
| C7 | C6 | N | H7 | 4.1° | 173.4° |
| C7 | C8 | N1 | H9 | 180.0° | 180.0° |
| C7 | C8 | N1 | C9 | 176.9° | 179.7° |
| C7 | C8 | N1 | N2 | 0.6° | 0.0° |
| C8 | C7 | C6 | N2 | 0.4° | 0.0° |
| C8 | N1 | C9 | N2 | 177.3° | 179.6° |
| C8 | N1 | N2 | C6 | 0.3° | 0.0° |
| N1 | C8 | C7 | H8 | 179.4° | 180.0° |
| C8 | N1 | C9 | H12 | 177.3° | 89.7° |
| C8 | N1 | C9 | H10 | 57.3° | 30.3° |
| C8 | N1 | C9 | H11 | 62.7° | 150.3° |
| C9 | N1 | N2 | C6 | 177.3° | 179.7° |
| C9 | N1 | C8 | H9 | 3.2° | 0.3° |
| N1 | C9 | H12 | H10 | 120.0° | 119.9° |
| N1 | C9 | H12 | H11 | 120.0° | 120.0° |
| N1 | C9 | H10 | H11 | 120.0° | 120.0° |
| N2 | N1 | C8 | H9 | 179.4° | 180.0° |
| N2 | N1 | C9 | H12 | 0.0° | 90.0° |
| N2 | N1 | C9 | H10 | 120.0° | 150.1° |
| N2 | N1 | C9 | H11 | 120.0° | 30.1° |
| N2 | C6 | C7 | H8 | 179.6° | 180.0° |
| N2 | C6 | N | H7 | 177.8° | 6.6° |
| C5 | C10 | C11 | C12 | 179.1° | 180.0° |
| C5 | C10 | C12 | C1 | 0.6° | 0.0° |
| C5 | C10 | C11 | H15 | 89.5° | 95.2° |
| C5 | C10 | C11 | H14 | 150.5° | 144.9° |
| C5 | C10 | C11 | H13 | 30.5° | 24.8° |
| C5 | C10 | C12 | H16 | 179.4° | 180.0° |
| C10 | C5 | N | H7 | 64.7° | 105.2° |
| C11 | C10 | C12 | C1 | 178.5° | 180.0° |
| C10 | C11 | H15 | H14 | 120.0° | 119.9° |
| C10 | C11 | H15 | H13 | 120.0° | 120.0° |
| C10 | C11 | H14 | H13 | 120.0° | 120.0° |
| C11 | C10 | C12 | H16 | 1.5° | 0.0° |
| C10 | C12 | C1 | H16 | 180.0° | 180.0° |
| C12 | C10 | C11 | H15 | 89.6° | 84.8° |
| C12 | C10 | C11 | H14 | 30.4° | 35.1° |
| C12 | C10 | C11 | H13 | 150.4° | 155.2° |
| C12 | C1 | C | H1 | 88.1° | 90.0° |
| C12 | C1 | C | H | 31.9° | 30.0° |
| C12 | C1 | C | H2 | 151.9° | 150.0° |
| C12 | C1 | C2 | H3 | 176.9° | 180.0° |
| H4 | C4 | H6 | H5 | 120.0° | 119.9° |
| H8 | C7 | C8 | H9 | 0.6° | 0.0° |
| H15 | C11 | H14 | H13 | 120.0° | 120.1° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H12 | C9 | H10 | H11 | 120.0° | 120.0° |
