A1CNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| N2 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.50Å | 1.51Å | |
| C10 | C13 | sing | 1.50Å | 1.51Å | |
| C3 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| BR1 | C9 | sing | 1.89Å | 1.90Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C1 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.47Å | 1.50Å | |
| C9 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C14 | sing | 1.47Å | 1.50Å | |
| N3 | C15 | sing | 1.47Å | 1.53Å | |
| C8 | C15 | sing | 1.51Å | 1.52Å | |
| C8 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C11 | sing | 1.35Å | 1.32Å | |
| C4 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C5 | 115.4° | 120.7° |
| N1 | C6 | N2 | 127.6° | 121.8° |
| N1 | C6 | H6 | 116.2° | 119.1° |
| N1 | C5 | C7 | 123.8° | 119.0° |
| N1 | C5 | H5 | 118.1° | 120.5° |
| C6 | N2 | C10 | 115.3° | 120.9° |
| N2 | C6 | H6 | 116.2° | 119.1° |
| C5 | C7 | C10 | 115.4° | 118.7° |
| C5 | C7 | C12 | 122.7° | 119.5° |
| C7 | C5 | H5 | 118.1° | 120.5° |
| N2 | C10 | C7 | 122.6° | 118.9° |
| N2 | C10 | C13 | 117.3° | 119.2° |
| C10 | C7 | C12 | 121.9° | 121.8° |
| C7 | C10 | C13 | 120.1° | 121.9° |
| C7 | C12 | C14 | 112.3° | 109.9° |
| C7 | C12 | H7 | 108.8° | 109.4° |
| C7 | C12 | H8 | 108.8° | 109.4° |
| C10 | C13 | N3 | 112.5° | 110.4° |
| C10 | C13 | H10 | 108.7° | 109.3° |
| C10 | C13 | H9 | 108.7° | 109.3° |
| C1 | C3 | C9 | 119.1° | 120.0° |
| C3 | C1 | C8 | 121.2° | 120.0° |
| C3 | C1 | H1 | 119.4° | 120.0° |
| C1 | C3 | H3 | 120.5° | 120.0° |
| C3 | C9 | BR1 | 119.4° | 120.0° |
| C3 | C9 | C4 | 121.3° | 120.0° |
| C9 | C3 | H3 | 120.4° | 120.0° |
| BR1 | C9 | C4 | 119.4° | 120.0° |
| C12 | C14 | N3 | 109.2° | 108.6° |
| C14 | C12 | H7 | 108.7° | 109.4° |
| C14 | C12 | H8 | 108.7° | 109.4° |
| C12 | C14 | H12 | 109.5° | 109.6° |
| C12 | C14 | H11 | 109.6° | 109.6° |
| C1 | C8 | C15 | 121.7° | 120.0° |
| C1 | C8 | C2 | 118.3° | 120.0° |
| C8 | C1 | H1 | 119.4° | 120.0° |
| C13 | N3 | C14 | 109.8° | 110.4° |
| C13 | N3 | C15 | 112.1° | 111.0° |
| N3 | C13 | H10 | 108.7° | 109.3° |
| N3 | C13 | H9 | 108.7° | 109.4° |
| C9 | C4 | C2 | 119.0° | 120.0° |
| C9 | C4 | H4 | 120.5° | 120.0° |
| C14 | N3 | C15 | 112.8° | 111.0° |
| N3 | C14 | H12 | 109.6° | 109.6° |
| N3 | C14 | H11 | 109.5° | 109.6° |
| N3 | C15 | C8 | 112.7° | 109.5° |
| N3 | C15 | C11 | 112.1° | 109.5° |
| N3 | C15 | H13 | 106.8° | 109.5° |
| C15 | C8 | C2 | 120.0° | 120.0° |
| C8 | C15 | C11 | 111.3° | 109.5° |
| C8 | C15 | H13 | 106.9° | 109.5° |
| C8 | C2 | C4 | 121.2° | 120.0° |
| C8 | C2 | H2 | 119.4° | 120.0° |
| N4 | C11 | C15 | 116.6° | 120.1° |
| N4 | C11 | O1 | 123.3° | 120.0° |
| C11 | N4 | H14 | 120.0° | 119.9° |
| C11 | N4 | H15 | 120.0° | 120.0° |
| C2 | C4 | H4 | 120.5° | 120.0° |
| C4 | C2 | H2 | 119.4° | 120.0° |
| C15 | C11 | O1 | 120.1° | 119.9° |
| C11 | C15 | H13 | 106.7° | 109.4° |
| H10 | C13 | H9 | 109.4° | 109.1° |
| H7 | C12 | H8 | 109.5° | 109.3° |
| H12 | C14 | H11 | 109.4° | 109.8° |
| H14 | N4 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | N2 | H6 | 180.0° | 179.9° |
| C6 | N1 | C5 | C7 | 0.1° | 0.0° |
| N1 | C6 | N2 | C10 | 0.0° | 0.0° |
| C6 | N1 | C5 | H5 | 179.9° | 180.0° |
| C5 | N1 | C6 | N2 | 0.1° | 0.1° |
| N1 | C5 | C7 | H5 | 180.0° | 179.9° |
| N1 | C5 | C7 | C10 | 0.1° | 0.2° |
| N1 | C5 | C7 | C12 | 179.9° | 179.6° |
| C5 | N1 | C6 | H6 | 179.9° | 180.0° |
| C6 | N2 | C10 | C7 | 0.0° | 0.1° |
| C6 | N2 | C10 | C13 | 179.9° | 179.8° |
| C5 | C7 | C10 | N2 | 0.1° | 0.2° |
| C5 | C7 | C10 | C12 | 180.0° | 179.8° |
| C5 | C7 | C10 | C13 | 179.9° | 179.7° |
| C5 | C7 | C12 | C14 | 164.5° | 163.5° |
| C5 | C7 | C12 | H7 | 75.1° | 76.4° |
| C5 | C7 | C12 | H8 | 44.1° | 43.4° |
| N2 | C10 | C7 | C13 | 180.0° | 179.9° |
| N2 | C10 | C7 | C12 | 180.0° | 179.5° |
| N2 | C10 | C13 | N3 | 161.9° | 162.4° |
| C10 | N2 | C6 | H6 | 179.9° | 180.0° |
| N2 | C10 | C13 | H10 | 77.6° | 42.2° |
| N2 | C10 | C13 | H9 | 41.5° | 77.2° |
| C10 | C7 | C12 | C14 | 15.5° | 16.8° |
| C7 | C10 | C13 | N3 | 18.1° | 17.6° |
| C10 | C7 | C5 | H5 | 179.9° | 179.9° |
| C7 | C10 | C13 | H10 | 102.4° | 137.9° |
| C7 | C10 | C13 | H9 | 138.5° | 102.7° |
| C10 | C7 | C12 | H7 | 104.9° | 103.4° |
| C10 | C7 | C12 | H8 | 135.9° | 136.9° |
| C12 | C7 | C10 | C13 | 0.0° | 0.5° |
| C7 | C12 | C14 | H7 | 120.5° | 120.2° |
| C7 | C12 | C14 | H8 | 120.4° | 120.1° |
| C7 | C12 | C14 | N3 | 48.1° | 50.1° |
| C12 | C7 | C5 | H5 | 0.1° | 0.3° |
| C7 | C12 | H7 | H8 | 118.7° | 119.8° |
| C7 | C12 | C14 | H12 | 168.0° | 69.6° |
| C7 | C12 | C14 | H11 | 71.9° | 169.9° |
| C10 | C13 | N3 | H10 | 120.5° | 120.2° |
| C10 | C13 | N3 | H9 | 120.5° | 120.3° |
| C10 | C13 | N3 | C14 | 51.4° | 52.5° |
| C10 | C13 | N3 | C15 | 177.6° | 176.0° |
| C10 | C13 | H10 | H9 | 118.6° | 119.5° |
| C1 | C3 | C9 | H3 | 180.0° | 179.2° |
| C1 | C3 | C9 | BR1 | 180.0° | 179.5° |
| C3 | C1 | C8 | H1 | 180.0° | 179.5° |
| C1 | C3 | C9 | C4 | 0.0° | 0.5° |
| C3 | C1 | C8 | C15 | 179.9° | 179.5° |
| C3 | C1 | C8 | C2 | 0.1° | 0.5° |
| C3 | C9 | BR1 | C4 | 179.9° | 179.9° |
| C9 | C3 | C1 | C8 | 0.1° | 0.8° |
| C3 | C9 | C4 | C2 | 0.0° | 0.0° |
| C3 | C9 | C4 | H4 | 180.0° | 179.7° |
| C9 | C3 | C1 | H1 | 180.0° | 179.7° |
| BR1 | C9 | C4 | C2 | 179.9° | 180.0° |
| BR1 | C9 | C4 | H4 | 0.1° | 0.2° |
| BR1 | C9 | C3 | H3 | 0.1° | 0.3° |
| C12 | C14 | N3 | C13 | 67.6° | 71.1° |
| C12 | C14 | N3 | H12 | 120.0° | 119.7° |
| C12 | C14 | N3 | H11 | 120.0° | 119.8° |
| C12 | C14 | N3 | C15 | 166.6° | 165.3° |
| C14 | C12 | H7 | H8 | 118.7° | 119.8° |
| C12 | C14 | H12 | H11 | 120.1° | 120.5° |
| C1 | C8 | C15 | N3 | 52.8° | 40.0° |
| C1 | C8 | C15 | C2 | 180.0° | 180.0° |
| C1 | C8 | C2 | C4 | 0.0° | 0.0° |
| C1 | C8 | C15 | C11 | 74.2° | 80.0° |
| C1 | C8 | C15 | H13 | 169.8° | 160.1° |
| C1 | C8 | C2 | H2 | 180.0° | 179.9° |
| C8 | C1 | C3 | H3 | 180.0° | 180.0° |
| C13 | N3 | C14 | C15 | 125.8° | 123.5° |
| C13 | N3 | C15 | C8 | 60.6° | 56.8° |
| C13 | N3 | C15 | C11 | 172.8° | 176.9° |
| N3 | C13 | H10 | H9 | 118.6° | 119.6° |
| C13 | N3 | C15 | H13 | 56.4° | 63.2° |
| C13 | N3 | C14 | H12 | 172.4° | 48.6° |
| C13 | N3 | C14 | H11 | 52.3° | 169.1° |
| C9 | C4 | C2 | C8 | 0.0° | 0.2° |
| C9 | C4 | C2 | H4 | 180.0° | 179.7° |
| C9 | C4 | C2 | H2 | 180.0° | 179.7° |
| C4 | C9 | C3 | H3 | 180.0° | 179.7° |
| C14 | N3 | C15 | C8 | 174.8° | 180.0° |
| C14 | N3 | C15 | C11 | 48.3° | 60.0° |
| C14 | N3 | C13 | H10 | 69.1° | 172.7° |
| C14 | N3 | C13 | H9 | 171.9° | 67.8° |
| C14 | N3 | C15 | H13 | 68.2° | 60.0° |
| N3 | C14 | C12 | H7 | 72.4° | 70.0° |
| N3 | C14 | C12 | H8 | 168.5° | 170.2° |
| N3 | C14 | H12 | H11 | 120.1° | 120.4° |
| N3 | C15 | C8 | C11 | 127.0° | 120.1° |
| N3 | C15 | C8 | H13 | 117.0° | 120.0° |
| N3 | C15 | C8 | C2 | 127.2° | 140.0° |
| N3 | C15 | C11 | N4 | 56.1° | 180.0° |
| N3 | C15 | C11 | H13 | 116.5° | 120.0° |
| N3 | C15 | C11 | O1 | 124.0° | 0.0° |
| C15 | N3 | C13 | H10 | 57.1° | 63.7° |
| C15 | N3 | C13 | H9 | 61.9° | 55.7° |
| C15 | N3 | C14 | H12 | 46.6° | 75.0° |
| C15 | N3 | C14 | H11 | 73.4° | 45.6° |
| C8 | C15 | C11 | N4 | 71.2° | 59.9° |
| C15 | C8 | C2 | C4 | 180.0° | 180.0° |
| C8 | C15 | C11 | H13 | 116.2° | 119.9° |
| C8 | C15 | C11 | O1 | 108.7° | 120.0° |
| C15 | C8 | C1 | H1 | 0.1° | 0.1° |
| C15 | C8 | C2 | H2 | 0.0° | 0.1° |
| C8 | C2 | C4 | H2 | 180.0° | 179.9° |
| C2 | C8 | C15 | C11 | 105.9° | 100.0° |
| C8 | C2 | C4 | H4 | 180.0° | 180.0° |
| C2 | C8 | C15 | H13 | 10.2° | 19.9° |
| C2 | C8 | C1 | H1 | 180.0° | 179.9° |
| N4 | C11 | C15 | O1 | 179.9° | 180.0° |
| N4 | C11 | C15 | H13 | 172.6° | 60.0° |
| C11 | N4 | H14 | H15 | 180.0° | 180.0° |
| C15 | C11 | N4 | H14 | 179.9° | 0.0° |
| C15 | C11 | N4 | H15 | 0.1° | 179.9° |
| O1 | C11 | C15 | H13 | 7.5° | 120.0° |
| O1 | C11 | N4 | H14 | 0.0° | 180.0° |
| O1 | C11 | N4 | H15 | 180.0° | 0.0° |
| H4 | C4 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C3 | H3 | 0.0° | 0.5° |
| H7 | C12 | C14 | H12 | 47.6° | 170.3° |
| H7 | C12 | C14 | H11 | 167.6° | 49.7° |
| H8 | C12 | C14 | H12 | 71.5° | 50.6° |
| H8 | C12 | C14 | H11 | 48.5° | 70.0° |
