A1IDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.51Å | |
| C7 | O | doub | 1.22Å | 1.21Å | |
| C7 | N1 | sing | 1.35Å | 1.39Å | |
| N1 | C8 | sing | 1.40Å | 1.42Å | |
| C8 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C12 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C17 | sing | 1.35Å | 1.36Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C3 | C2 | 124.6° | 120.9° |
| C3 | N | C4 | 117.7° | 122.0° |
| N | C3 | H19 | 117.7° | 119.5° |
| C3 | C2 | C1 | 118.7° | 120.5° |
| C3 | C2 | C6 | 117.1° | 119.0° |
| C2 | C3 | H19 | 117.7° | 119.6° |
| N | C4 | C5 | 122.5° | 120.9° |
| N | C4 | H2 | 118.8° | 119.6° |
| C | C1 | C2 | 109.0° | 109.5° |
| C | C1 | H14 | 109.6° | 109.5° |
| C | C1 | H15 | 109.6° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C2 | C6 | 124.3° | 120.5° |
| C2 | C1 | H14 | 109.6° | 109.5° |
| C2 | C1 | H15 | 109.6° | 109.4° |
| C2 | C6 | C5 | 119.6° | 118.1° |
| C2 | C6 | C7 | 121.9° | 120.9° |
| C4 | C5 | C6 | 118.6° | 119.0° |
| C5 | C4 | H2 | 118.8° | 119.5° |
| C4 | C5 | H3 | 120.7° | 120.5° |
| C5 | C6 | C7 | 118.5° | 121.0° |
| C6 | C5 | H3 | 120.7° | 120.5° |
| C6 | C7 | O | 123.4° | 120.0° |
| C6 | C7 | N1 | 112.8° | 120.0° |
| O | C7 | N1 | 123.8° | 120.0° |
| C7 | N1 | C8 | 130.9° | 120.0° |
| C7 | N1 | H1 | 114.5° | 120.1° |
| N1 | C8 | C14 | 122.4° | 120.0° |
| N1 | C8 | C9 | 118.0° | 120.0° |
| C8 | N1 | H1 | 114.6° | 119.9° |
| C14 | C8 | C9 | 119.5° | 119.9° |
| C8 | C14 | C13 | 119.4° | 120.0° |
| C8 | C14 | H13 | 120.3° | 119.9° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C8 | C9 | H10 | 119.6° | 120.0° |
| C14 | C13 | C15 | 120.6° | 120.2° |
| C14 | C13 | C12 | 119.8° | 120.0° |
| C13 | C14 | H13 | 120.3° | 120.0° |
| C9 | C10 | C12 | 120.2° | 120.0° |
| C9 | C10 | C11 | 118.9° | 120.0° |
| C10 | C9 | H10 | 119.6° | 120.0° |
| C15 | C13 | C12 | 119.5° | 119.8° |
| C13 | C15 | C16 | 111.1° | 109.5° |
| C13 | C15 | H4 | 109.0° | 109.5° |
| C13 | C15 | H5 | 109.1° | 109.4° |
| C13 | C12 | C10 | 120.3° | 120.0° |
| C13 | C12 | N2 | 119.3° | 119.9° |
| C12 | C10 | C11 | 120.9° | 120.0° |
| C10 | C12 | N2 | 120.4° | 120.1° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C15 | C16 | C17 | 112.7° | 109.9° |
| C16 | C15 | H4 | 109.0° | 109.5° |
| C16 | C15 | H5 | 109.1° | 109.4° |
| C15 | C16 | H11 | 108.7° | 109.4° |
| C15 | C16 | H12 | 108.6° | 109.4° |
| C12 | N2 | C17 | 122.7° | 120.4° |
| C12 | N2 | H6 | 118.7° | 119.8° |
| N2 | C17 | C16 | 118.6° | 120.8° |
| N2 | C17 | O1 | 118.1° | 119.6° |
| C17 | N2 | H6 | 118.7° | 119.8° |
| C16 | C17 | O1 | 123.2° | 119.6° |
| C17 | C16 | H11 | 108.6° | 109.4° |
| C17 | C16 | H12 | 108.7° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H9 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.3° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H19 | 180.0° | 179.5° |
| N | C3 | C2 | C1 | 177.0° | 179.7° |
| N | C3 | C2 | C6 | 1.1° | 0.2° |
| C3 | N | C4 | C5 | 0.6° | 0.5° |
| C3 | N | C4 | H2 | 179.4° | 179.7° |
| C2 | C3 | N | C4 | 0.2° | 0.5° |
| C3 | C2 | C1 | C | 88.7° | 95.0° |
| C3 | C2 | C1 | C6 | 177.9° | 179.9° |
| C3 | C2 | C6 | C5 | 1.8° | 0.1° |
| C3 | C2 | C6 | C7 | 176.2° | 180.0° |
| C3 | C2 | C1 | H14 | 151.4° | 25.1° |
| C3 | C2 | C1 | H15 | 31.2° | 145.1° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C6 | 0.2° | 0.2° |
| N | C4 | C5 | H3 | 179.8° | 179.8° |
| C4 | N | C3 | H19 | 179.9° | 180.0° |
| C | C1 | C2 | H14 | 119.9° | 120.0° |
| C | C1 | C2 | H15 | 119.9° | 120.0° |
| C | C1 | C2 | C6 | 89.2° | 84.9° |
| C | C1 | H14 | H15 | 120.2° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 119.9° |
| C1 | C2 | C6 | C5 | 176.1° | 180.0° |
| C1 | C2 | C6 | C7 | 5.8° | 0.1° |
| C2 | C1 | H14 | H15 | 120.3° | 120.0° |
| C2 | C1 | C | H16 | 180.0° | 60.0° |
| C2 | C1 | C | H17 | 60.0° | 60.1° |
| C2 | C1 | C | H18 | 60.0° | 180.0° |
| C1 | C2 | C3 | H19 | 3.1° | 0.2° |
| C2 | C6 | C5 | C4 | 1.4° | 0.1° |
| C2 | C6 | C5 | C7 | 178.1° | 179.9° |
| C2 | C6 | C7 | O | 46.4° | 0.0° |
| C2 | C6 | C7 | N1 | 131.2° | 180.0° |
| C2 | C6 | C5 | H3 | 178.6° | 179.9° |
| C6 | C2 | C1 | H14 | 30.7° | 155.0° |
| C6 | C2 | C1 | H15 | 150.9° | 35.0° |
| C6 | C2 | C3 | H19 | 178.9° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 176.7° | 180.0° |
| C5 | C6 | C7 | O | 135.5° | 180.0° |
| C5 | C6 | C7 | N1 | 46.9° | 0.1° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C6 | C7 | O | N1 | 177.3° | 180.0° |
| C6 | C7 | N1 | C8 | 179.2° | 174.8° |
| C6 | C7 | N1 | H1 | 0.8° | 5.0° |
| C7 | C6 | C5 | H3 | 3.3° | 0.0° |
| O | C7 | N1 | C8 | 3.2° | 5.3° |
| O | C7 | N1 | H1 | 176.8° | 175.0° |
| C7 | N1 | C8 | H1 | 180.0° | 179.8° |
| C7 | N1 | C8 | C14 | 1.1° | 33.4° |
| C7 | N1 | C8 | C9 | 178.3° | 146.4° |
| N1 | C8 | C14 | C9 | 177.2° | 179.8° |
| N1 | C8 | C14 | C13 | 175.6° | 180.0° |
| N1 | C8 | C9 | C10 | 175.6° | 179.9° |
| N1 | C8 | C9 | H10 | 4.4° | 0.0° |
| N1 | C8 | C14 | H13 | 4.4° | 0.1° |
| C8 | C14 | C13 | H13 | 180.0° | 179.9° |
| C14 | C8 | C9 | C10 | 1.7° | 0.3° |
| C8 | C14 | C13 | C15 | 177.0° | 179.8° |
| C8 | C14 | C13 | C12 | 0.7° | 0.1° |
| C14 | C8 | N1 | H1 | 178.9° | 146.4° |
| C14 | C8 | C9 | H10 | 178.3° | 179.8° |
| C9 | C8 | C14 | C13 | 1.6° | 0.2° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C12 | 0.9° | 0.0° |
| C8 | C9 | C10 | C11 | 179.2° | 179.7° |
| C9 | C8 | N1 | H1 | 1.7° | 33.8° |
| C9 | C8 | C14 | H13 | 178.4° | 179.7° |
| C14 | C13 | C15 | C12 | 177.7° | 179.7° |
| C14 | C13 | C12 | C10 | 0.0° | 0.3° |
| C14 | C13 | C15 | C16 | 149.3° | 145.7° |
| C14 | C13 | C12 | N2 | 180.0° | 179.7° |
| C14 | C13 | C15 | H4 | 29.1° | 94.2° |
| C14 | C13 | C15 | H5 | 90.4° | 25.7° |
| C9 | C10 | C12 | C13 | 0.0° | 0.3° |
| C9 | C10 | C12 | C11 | 179.9° | 179.7° |
| C9 | C10 | C12 | N2 | 179.9° | 179.8° |
| C9 | C10 | C11 | H7 | 89.9° | 89.7° |
| C9 | C10 | C11 | H8 | 150.1° | 30.2° |
| C9 | C10 | C11 | H9 | 30.0° | 150.3° |
| C15 | C13 | C12 | C10 | 177.8° | 180.0° |
| C13 | C15 | C16 | H4 | 120.2° | 120.1° |
| C13 | C15 | C16 | H5 | 120.3° | 120.0° |
| C15 | C13 | C12 | N2 | 2.3° | 0.1° |
| C13 | C15 | C16 | C17 | 45.2° | 48.7° |
| C13 | C15 | H4 | H5 | 119.2° | 119.9° |
| C13 | C15 | C16 | H11 | 75.3° | 168.8° |
| C13 | C15 | C16 | H12 | 165.6° | 71.4° |
| C15 | C13 | C14 | H13 | 3.0° | 0.3° |
| C13 | C12 | C10 | N2 | 180.0° | 179.9° |
| C13 | C12 | C10 | C11 | 179.9° | 180.0° |
| C12 | C13 | C15 | C16 | 33.0° | 34.0° |
| C13 | C12 | N2 | C17 | 16.8° | 18.6° |
| C12 | C13 | C15 | H4 | 153.2° | 86.1° |
| C12 | C13 | C15 | H5 | 87.3° | 154.0° |
| C13 | C12 | N2 | H6 | 163.2° | 161.5° |
| C12 | C13 | C14 | H13 | 179.3° | 180.0° |
| C10 | C12 | N2 | C17 | 163.2° | 161.5° |
| C10 | C12 | N2 | H6 | 16.8° | 18.4° |
| C12 | C10 | C11 | H7 | 90.0° | 90.0° |
| C12 | C10 | C11 | H8 | 30.0° | 150.0° |
| C12 | C10 | C11 | H9 | 150.1° | 30.0° |
| C12 | C10 | C9 | H10 | 179.1° | 180.0° |
| C11 | C10 | C12 | N2 | 0.0° | 0.1° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C11 | C10 | C9 | H10 | 0.8° | 0.3° |
| C15 | C16 | C17 | N2 | 30.0° | 35.3° |
| C15 | C16 | C17 | H11 | 120.5° | 120.1° |
| C15 | C16 | C17 | H12 | 120.4° | 120.2° |
| C15 | C16 | C17 | O1 | 152.4° | 144.8° |
| C16 | C15 | H4 | H5 | 119.3° | 120.0° |
| C15 | C16 | H11 | H12 | 118.5° | 119.8° |
| C12 | N2 | C17 | H6 | 180.0° | 179.9° |
| C12 | N2 | C17 | C16 | 1.9° | 0.8° |
| C12 | N2 | C17 | O1 | 175.9° | 179.3° |
| N2 | C17 | C16 | O1 | 177.6° | 179.9° |
| N2 | C17 | C16 | H11 | 90.5° | 155.4° |
| N2 | C17 | C16 | H12 | 150.4° | 84.9° |
| C17 | C16 | C15 | H4 | 165.4° | 71.4° |
| C17 | C16 | C15 | H5 | 75.1° | 168.7° |
| C16 | C17 | N2 | H6 | 178.1° | 179.1° |
| C17 | C16 | H11 | H12 | 118.5° | 119.8° |
| O1 | C17 | N2 | H6 | 4.1° | 0.8° |
| O1 | C17 | C16 | H11 | 87.1° | 24.7° |
| O1 | C17 | C16 | H12 | 31.9° | 95.0° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| H4 | C15 | C16 | H11 | 44.9° | 48.7° |
| H4 | C15 | C16 | H12 | 74.2° | 168.5° |
| H5 | C15 | C16 | H11 | 164.4° | 71.2° |
| H5 | C15 | C16 | H12 | 45.4° | 48.5° |
| H7 | C11 | H8 | H9 | 119.9° | 120.0° |
| H14 | C1 | C | H16 | 60.1° | 180.0° |
| H14 | C1 | C | H17 | 59.9° | 59.9° |
| H14 | C1 | C | H18 | 179.9° | 60.0° |
| H15 | C1 | C | H16 | 60.0° | 59.9° |
| H15 | C1 | C | H17 | 180.0° | 180.0° |
| H15 | C1 | C | H18 | 60.0° | 60.1° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
