4AQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| N | C | sing | 1.46Å | 1.46Å | |
| N | C4 | sing | 1.36Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.47Å | |
| N1 | C5 | sing | 1.47Å | 1.49Å | |
| N1 | C6 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 1.01Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N | 109.0° | 108.2° |
| C1 | C2 | C3 | 107.5° | 107.4° |
| C1 | C2 | H19 | 126.2° | 126.3° |
| C2 | C1 | H20 | 125.5° | 125.9° |
| C1 | N | C | 125.1° | 125.6° |
| C1 | N | C4 | 108.6° | 108.7° |
| N | C1 | H20 | 125.5° | 125.9° |
| C2 | C3 | C4 | 107.5° | 107.4° |
| C2 | C3 | H18 | 126.2° | 126.3° |
| C3 | C2 | H19 | 126.2° | 126.3° |
| C | N | C4 | 126.3° | 125.6° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.5° | 109.5° |
| N | C4 | C3 | 107.4° | 108.2° |
| N | C4 | C5 | 123.1° | 125.9° |
| C3 | C4 | C5 | 129.5° | 125.9° |
| C4 | C3 | H18 | 126.2° | 126.3° |
| C4 | C5 | N1 | 112.4° | 109.4° |
| C4 | C5 | H1 | 108.7° | 109.5° |
| C4 | C5 | H2 | 108.7° | 109.5° |
| C5 | N1 | C6 | 113.9° | 111.0° |
| N1 | C5 | H1 | 108.7° | 109.4° |
| N1 | C5 | H2 | 108.7° | 109.5° |
| C5 | N1 | H5 | 108.4° | 111.0° |
| N1 | C6 | C7 | 110.9° | 109.4° |
| N1 | C6 | H3 | 109.1° | 109.4° |
| N1 | C6 | H4 | 109.1° | 109.5° |
| C6 | N1 | H5 | 108.3° | 111.0° |
| C6 | C7 | C8 | 112.7° | 109.5° |
| C7 | C6 | H3 | 109.1° | 109.5° |
| C7 | C6 | H4 | 109.1° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.4° |
| C6 | C7 | H8 | 108.6° | 109.5° |
| C7 | C8 | C11 | 126.1° | 126.5° |
| C7 | C8 | C9 | 127.6° | 126.5° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| C11 | C8 | C9 | 106.3° | 107.0° |
| C8 | C11 | C12 | 134.3° | 134.1° |
| C8 | C11 | C10 | 107.1° | 106.0° |
| C8 | C9 | N2 | 110.2° | 109.9° |
| C8 | C9 | H10 | 124.9° | 125.0° |
| C11 | C12 | C13 | 119.7° | 119.8° |
| C12 | C11 | C10 | 118.6° | 119.9° |
| C11 | C12 | H11 | 120.1° | 120.1° |
| C12 | C13 | C14 | 120.8° | 120.5° |
| C13 | C12 | H11 | 120.1° | 120.1° |
| C12 | C13 | H12 | 119.6° | 119.7° |
| C11 | C10 | N2 | 107.4° | 107.2° |
| C11 | C10 | C15 | 121.9° | 119.3° |
| C9 | N2 | C10 | 109.0° | 109.9° |
| C9 | N2 | H9 | 125.5° | 125.0° |
| N2 | C9 | H10 | 124.9° | 125.1° |
| C13 | C14 | C15 | 120.8° | 120.7° |
| C14 | C13 | H12 | 119.6° | 119.8° |
| C13 | C14 | H13 | 119.6° | 119.7° |
| N2 | C10 | C15 | 130.7° | 133.5° |
| C10 | N2 | H9 | 125.5° | 125.1° |
| C10 | C15 | C14 | 118.2° | 119.8° |
| C10 | C15 | H14 | 120.9° | 120.1° |
| C15 | C14 | H13 | 119.6° | 119.7° |
| C14 | C15 | H14 | 120.9° | 120.1° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N | H20 | 180.0° | 180.0° |
| C1 | C2 | C3 | H19 | 180.0° | 179.9° |
| C2 | C1 | N | C | 179.3° | 179.8° |
| C2 | C1 | N | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C1 | C2 | C3 | H18 | 179.6° | 179.8° |
| N | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N | C | C4 | 179.5° | 179.9° |
| C1 | N | C4 | C3 | 0.6° | 0.2° |
| C1 | N | C4 | C5 | 177.7° | 180.0° |
| C1 | N | C | H15 | 180.0° | 90.0° |
| C1 | N | C | H16 | 60.0° | 30.1° |
| C1 | N | C | H17 | 60.0° | 150.0° |
| N | C1 | C2 | H19 | 179.9° | 179.9° |
| C2 | C3 | C4 | N | 0.6° | 0.2° |
| C2 | C3 | C4 | H18 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 177.5° | 180.0° |
| C3 | C2 | C1 | H20 | 179.9° | 180.0° |
| C | N | C4 | C3 | 179.0° | 179.7° |
| C | N | C4 | C5 | 2.7° | 0.1° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| N | C | H15 | H17 | 120.0° | 120.0° |
| N | C | H16 | H17 | 120.0° | 119.9° |
| C | N | C1 | H20 | 0.7° | 0.2° |
| N | C4 | C3 | C5 | 178.1° | 179.8° |
| N | C4 | C5 | N1 | 96.9° | 85.0° |
| N | C4 | C5 | H1 | 23.5° | 34.9° |
| N | C4 | C5 | H2 | 142.6° | 155.0° |
| C4 | N | C | H15 | 0.5° | 89.9° |
| C4 | N | C | H16 | 120.5° | 150.0° |
| C4 | N | C | H17 | 119.5° | 30.1° |
| N | C4 | C3 | H18 | 179.4° | 179.7° |
| C4 | N | C1 | H20 | 179.7° | 179.9° |
| C3 | C4 | C5 | N1 | 80.9° | 94.7° |
| C3 | C4 | C5 | H1 | 158.7° | 145.3° |
| C3 | C4 | C5 | H2 | 39.6° | 25.2° |
| C4 | C3 | C2 | H19 | 179.6° | 180.0° |
| C4 | C5 | N1 | H1 | 120.4° | 120.0° |
| C4 | C5 | N1 | H2 | 120.4° | 120.0° |
| C4 | C5 | N1 | C6 | 178.3° | 180.0° |
| C4 | C5 | H1 | H2 | 118.7° | 120.0° |
| C4 | C5 | N1 | H5 | 57.6° | 56.1° |
| C5 | C4 | C3 | H18 | 2.5° | 0.1° |
| C5 | N1 | C6 | H5 | 120.7° | 123.9° |
| C5 | N1 | C6 | C7 | 177.4° | 180.0° |
| N1 | C5 | H1 | H2 | 118.7° | 120.0° |
| C5 | N1 | C6 | H3 | 62.4° | 60.0° |
| C5 | N1 | C6 | H4 | 57.2° | 60.0° |
| N1 | C6 | C7 | H3 | 120.2° | 119.9° |
| N1 | C6 | C7 | H4 | 120.2° | 120.0° |
| N1 | C6 | C7 | C8 | 178.4° | 180.0° |
| C6 | N1 | C5 | H1 | 61.3° | 60.0° |
| C6 | N1 | C5 | H2 | 57.8° | 60.0° |
| N1 | C6 | H3 | H4 | 119.3° | 120.0° |
| N1 | C6 | C7 | H7 | 57.9° | 60.0° |
| N1 | C6 | C7 | H8 | 61.1° | 60.0° |
| C6 | C7 | C8 | H7 | 120.5° | 120.0° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | C11 | 81.2° | 84.9° |
| C6 | C7 | C8 | C9 | 100.0° | 94.7° |
| C7 | C6 | H3 | H4 | 119.3° | 120.0° |
| C7 | C6 | N1 | H5 | 56.8° | 56.1° |
| C6 | C7 | H7 | H8 | 118.5° | 120.0° |
| C7 | C8 | C11 | C9 | 179.0° | 179.7° |
| C7 | C8 | C11 | C12 | 0.5° | 0.1° |
| C7 | C8 | C11 | C10 | 178.8° | 180.0° |
| C7 | C8 | C9 | N2 | 179.0° | 179.9° |
| C8 | C7 | C6 | H3 | 61.4° | 60.0° |
| C8 | C7 | C6 | H4 | 58.2° | 60.0° |
| C8 | C7 | H7 | H8 | 118.5° | 120.0° |
| C7 | C8 | C9 | H10 | 1.0° | 0.1° |
| C8 | C11 | C12 | C10 | 178.2° | 179.9° |
| C8 | C11 | C12 | C13 | 178.1° | 180.0° |
| C11 | C8 | C9 | N2 | 0.0° | 0.3° |
| C8 | C11 | C10 | N2 | 0.4° | 0.2° |
| C8 | C11 | C10 | C15 | 178.5° | 180.0° |
| C11 | C8 | C7 | H7 | 158.3° | 35.0° |
| C11 | C8 | C7 | H8 | 39.3° | 155.0° |
| C11 | C8 | C9 | H10 | 180.0° | 179.8° |
| C8 | C11 | C12 | H11 | 2.0° | 0.1° |
| C9 | C8 | C11 | C12 | 178.6° | 179.8° |
| C9 | C8 | C11 | C10 | 0.2° | 0.3° |
| C8 | C9 | N2 | H10 | 180.0° | 180.0° |
| C8 | C9 | N2 | C10 | 0.2° | 0.1° |
| C9 | C8 | C7 | H7 | 20.5° | 145.4° |
| C9 | C8 | C7 | H8 | 139.5° | 25.4° |
| C8 | C9 | N2 | H9 | 179.8° | 179.9° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | N2 | 179.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C10 | N2 | C9 | 0.4° | 0.1° |
| C11 | C10 | N2 | C15 | 178.8° | 179.7° |
| C11 | C10 | C15 | C14 | 0.0° | 0.1° |
| C11 | C10 | N2 | H9 | 179.7° | 179.9° |
| C10 | C11 | C12 | H11 | 179.8° | 180.0° |
| C11 | C10 | C15 | H14 | 180.0° | 179.8° |
| C9 | N2 | C10 | H9 | 180.0° | 180.0° |
| C9 | N2 | C10 | C15 | 178.4° | 179.8° |
| C13 | C14 | C15 | C10 | 0.1° | 0.1° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H11 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| N2 | C10 | C15 | C14 | 178.6° | 179.8° |
| C10 | N2 | C9 | H10 | 179.8° | 179.9° |
| N2 | C10 | C15 | H14 | 1.4° | 0.1° |
| C10 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | C10 | N2 | H9 | 1.6° | 0.2° |
| C10 | C15 | C14 | H13 | 179.9° | 179.9° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| H1 | C5 | N1 | H5 | 178.0° | 176.1° |
| H2 | C5 | N1 | H5 | 62.8° | 63.9° |
| H3 | C6 | N1 | H5 | 177.0° | 176.0° |
| H3 | C6 | C7 | H7 | 178.1° | 180.0° |
| H3 | C6 | C7 | H8 | 59.1° | 60.0° |
| H4 | C6 | N1 | H5 | 63.5° | 63.9° |
| H4 | C6 | C7 | H7 | 62.3° | 60.0° |
| H4 | C6 | C7 | H8 | 178.7° | 180.0° |
| H9 | N2 | C9 | H10 | 0.2° | 0.1° |
| H11 | C12 | C13 | H12 | 0.1° | 0.1° |
| H12 | C13 | C14 | H13 | 0.1° | 0.0° |
| H13 | C14 | C15 | H14 | 0.1° | 0.2° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H18 | C3 | C2 | H19 | 0.4° | 0.1° |
| H19 | C2 | C1 | H20 | 0.1° | 0.1° |
