A1IW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.44Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C8 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.34Å | 1.38Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N1 | C5 | sing | 1.34Å | 1.38Å | |
| N2 | C2 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C9 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.9° | 120.3° |
| C12 | C11 | C10 | 121.6° | 120.5° |
| C11 | C12 | H12 | 119.6° | 119.9° |
| C12 | C11 | H13 | 119.2° | 119.7° |
| C12 | C13 | C7 | 119.2° | 119.8° |
| C12 | C13 | H11 | 120.4° | 120.1° |
| C13 | C12 | H12 | 119.6° | 119.8° |
| C11 | C10 | C6 | 117.4° | 120.1° |
| C10 | C11 | H13 | 119.2° | 119.8° |
| C11 | C10 | H14 | 121.3° | 120.0° |
| C13 | C7 | C6 | 119.6° | 120.0° |
| C13 | C7 | C8 | 133.6° | 133.5° |
| C7 | C13 | H11 | 120.4° | 120.1° |
| C10 | C6 | C7 | 121.3° | 119.4° |
| C10 | C6 | N2 | 130.4° | 132.3° |
| C6 | C10 | H14 | 121.3° | 120.0° |
| C6 | C7 | C8 | 106.7° | 106.5° |
| C7 | C6 | N2 | 108.3° | 108.3° |
| C7 | C8 | C14 | 133.6° | 133.5° |
| C7 | C8 | C9 | 106.7° | 106.5° |
| C6 | N2 | C2 | 125.8° | 124.8° |
| C6 | N2 | C9 | 109.4° | 110.3° |
| O1 | C1 | N1 | 121.7° | 119.4° |
| O1 | C1 | C2 | 121.6° | 119.3° |
| C14 | C8 | C9 | 119.6° | 120.0° |
| C8 | C14 | C15 | 118.8° | 119.8° |
| C8 | C14 | H10 | 120.6° | 120.1° |
| C8 | C9 | N2 | 108.8° | 108.4° |
| C8 | C9 | C17 | 121.4° | 119.3° |
| N1 | C1 | C2 | 116.6° | 121.3° |
| C1 | N1 | C5 | 127.1° | 122.6° |
| C1 | N1 | H7 | 116.5° | 118.7° |
| C1 | C2 | N2 | 113.3° | 109.5° |
| C1 | C2 | C3 | 110.6° | 109.1° |
| C1 | C2 | H1 | 107.7° | 109.6° |
| N1 | C5 | O2 | 121.2° | 119.4° |
| N1 | C5 | C4 | 117.0° | 121.3° |
| C5 | N1 | H7 | 116.4° | 118.7° |
| C2 | N2 | C9 | 124.6° | 124.9° |
| N2 | C2 | C3 | 109.4° | 109.5° |
| N2 | C2 | H1 | 108.2° | 109.6° |
| N2 | C9 | C17 | 129.7° | 132.3° |
| C14 | C15 | C16 | 121.0° | 120.2° |
| C14 | C15 | H6 | 119.5° | 119.9° |
| C15 | C14 | H10 | 120.6° | 120.1° |
| C2 | C3 | C4 | 110.7° | 108.5° |
| C3 | C2 | H1 | 107.3° | 109.5° |
| C2 | C3 | H2 | 109.2° | 109.6° |
| C2 | C3 | H3 | 109.2° | 109.6° |
| C9 | C17 | C16 | 117.7° | 120.0° |
| C9 | C17 | H8 | 121.1° | 120.0° |
| O2 | C5 | C4 | 121.9° | 119.3° |
| C5 | C4 | C3 | 112.3° | 109.1° |
| C5 | C4 | H4 | 108.7° | 109.6° |
| C5 | C4 | H5 | 108.7° | 109.6° |
| C4 | C3 | H2 | 109.2° | 109.6° |
| C4 | C3 | H3 | 109.2° | 109.6° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C3 | C4 | H5 | 108.7° | 109.5° |
| C15 | C16 | C17 | 121.4° | 120.6° |
| C16 | C15 | H6 | 119.5° | 119.9° |
| C15 | C16 | H9 | 119.3° | 119.7° |
| C16 | C17 | H8 | 121.2° | 120.0° |
| C17 | C16 | H9 | 119.3° | 119.7° |
| H2 | C3 | H3 | 109.5° | 109.8° |
| H4 | C4 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | C10 | H13 | 180.0° | 179.8° |
| C11 | C12 | C13 | C7 | 2.0° | 0.0° |
| C12 | C11 | C10 | C6 | 1.3° | 0.4° |
| C11 | C12 | C13 | H11 | 178.0° | 180.0° |
| C12 | C11 | C10 | H14 | 178.7° | 180.0° |
| C13 | C12 | C11 | C10 | 1.7° | 0.2° |
| C12 | C13 | C7 | H11 | 180.0° | 180.0° |
| C12 | C13 | C7 | C6 | 2.0° | 0.0° |
| C12 | C13 | C7 | C8 | 179.0° | 180.0° |
| C13 | C12 | C11 | H13 | 178.3° | 180.0° |
| C11 | C10 | C6 | H14 | 180.0° | 179.5° |
| C11 | C10 | C6 | C7 | 1.3° | 0.5° |
| C11 | C10 | C6 | N2 | 179.5° | 179.8° |
| C10 | C11 | C12 | H12 | 178.3° | 180.0° |
| C13 | C7 | C6 | C10 | 1.7° | 0.2° |
| C13 | C7 | C6 | C8 | 177.8° | 180.0° |
| C13 | C7 | C6 | N2 | 179.0° | 180.0° |
| C13 | C7 | C8 | C14 | 2.9° | 0.0° |
| C13 | C7 | C8 | C9 | 179.6° | 180.0° |
| C7 | C13 | C12 | H12 | 178.0° | 179.8° |
| C10 | C6 | C7 | N2 | 179.3° | 179.8° |
| C10 | C6 | C7 | C8 | 179.5° | 179.8° |
| C10 | C6 | N2 | C2 | 5.7° | 0.2° |
| C10 | C6 | N2 | C9 | 178.9° | 179.7° |
| C6 | C10 | C11 | H13 | 178.7° | 179.8° |
| C6 | C7 | C8 | C14 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 2.3° | 0.0° |
| C7 | C6 | N2 | C2 | 175.1° | 179.9° |
| C7 | C6 | N2 | C9 | 0.3° | 0.0° |
| C6 | C7 | C13 | H11 | 178.0° | 180.0° |
| C7 | C6 | C10 | H14 | 178.7° | 180.0° |
| C8 | C7 | C6 | N2 | 1.2° | 0.0° |
| C7 | C8 | C14 | C9 | 177.3° | 180.0° |
| C7 | C8 | C9 | N2 | 2.5° | 0.0° |
| C7 | C8 | C14 | C15 | 179.4° | 179.9° |
| C7 | C8 | C9 | C17 | 179.1° | 180.0° |
| C7 | C8 | C14 | H10 | 0.6° | 0.1° |
| C8 | C7 | C13 | H11 | 1.0° | 0.0° |
| C6 | N2 | C9 | C8 | 1.8° | 0.0° |
| C6 | N2 | C2 | C1 | 49.5° | 120.0° |
| C6 | N2 | C2 | C9 | 174.8° | 179.9° |
| C6 | N2 | C2 | C3 | 74.5° | 120.4° |
| C6 | N2 | C9 | C17 | 178.1° | 180.0° |
| C6 | N2 | C2 | H1 | 168.9° | 0.2° |
| N2 | C6 | C10 | H14 | 0.5° | 0.3° |
| O1 | C1 | N1 | C2 | 176.2° | 179.7° |
| O1 | C1 | N1 | C5 | 169.8° | 179.1° |
| O1 | C1 | C2 | N2 | 33.4° | 30.7° |
| O1 | C1 | C2 | C3 | 156.7° | 150.6° |
| O1 | C1 | C2 | H1 | 86.3° | 89.5° |
| O1 | C1 | N1 | H7 | 10.2° | 0.9° |
| C14 | C8 | C9 | N2 | 179.6° | 180.0° |
| C8 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C8 | C9 | C17 | 2.9° | 0.0° |
| C8 | C14 | C15 | C16 | 1.6° | 0.0° |
| C8 | C14 | C15 | H6 | 178.4° | 180.0° |
| C8 | C9 | N2 | C2 | 173.7° | 180.0° |
| C8 | C9 | N2 | C17 | 176.3° | 180.0° |
| C9 | C8 | C14 | C15 | 3.4° | 0.0° |
| C8 | C9 | C17 | C16 | 0.6° | 0.1° |
| C8 | C9 | C17 | H8 | 179.4° | 180.0° |
| C9 | C8 | C14 | H10 | 176.6° | 179.9° |
| C1 | N1 | C5 | H7 | 180.0° | 180.0° |
| N1 | C1 | C2 | N2 | 150.5° | 149.0° |
| N1 | C1 | C2 | C3 | 27.1° | 29.1° |
| C1 | N1 | C5 | O2 | 169.7° | 179.5° |
| C1 | N1 | C5 | C4 | 10.6° | 0.6° |
| N1 | C1 | C2 | H1 | 89.9° | 90.8° |
| C2 | C1 | N1 | C5 | 6.4° | 0.6° |
| C1 | C2 | N2 | C3 | 124.0° | 119.6° |
| C1 | C2 | N2 | H1 | 119.4° | 120.2° |
| C1 | C2 | N2 | C9 | 135.7° | 59.9° |
| C1 | C2 | C3 | H1 | 117.2° | 119.9° |
| C1 | C2 | C3 | C4 | 55.4° | 55.6° |
| C1 | C2 | C3 | H2 | 175.6° | 175.3° |
| C1 | C2 | C3 | H3 | 64.8° | 64.1° |
| C2 | C1 | N1 | H7 | 173.6° | 179.4° |
| N1 | C5 | O2 | C4 | 179.7° | 180.0° |
| N1 | C5 | C4 | C3 | 19.8° | 29.1° |
| N1 | C5 | C4 | H4 | 140.3° | 90.8° |
| N1 | C5 | C4 | H5 | 100.6° | 149.0° |
| N2 | C2 | C3 | H1 | 117.2° | 120.2° |
| C2 | N2 | C9 | C17 | 2.6° | 0.1° |
| N2 | C2 | C3 | C4 | 179.0° | 175.5° |
| N2 | C2 | C3 | H2 | 58.9° | 64.8° |
| N2 | C2 | C3 | H3 | 60.8° | 55.8° |
| C9 | N2 | C2 | C3 | 100.3° | 59.7° |
| N2 | C9 | C17 | C16 | 176.5° | 180.0° |
| C9 | N2 | C2 | H1 | 16.3° | 179.9° |
| N2 | C9 | C17 | H8 | 3.5° | 0.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C14 | C15 | C16 | H9 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 51.9° | 55.7° |
| C2 | C3 | C4 | H2 | 120.2° | 119.7° |
| C2 | C3 | C4 | H3 | 120.2° | 119.8° |
| C2 | C3 | H2 | H3 | 119.5° | 120.5° |
| C2 | C3 | C4 | H4 | 172.4° | 64.3° |
| C2 | C3 | C4 | H5 | 68.5° | 175.6° |
| C9 | C17 | C16 | C15 | 1.2° | 0.0° |
| C9 | C17 | C16 | H8 | 180.0° | 179.9° |
| C9 | C17 | C16 | H9 | 178.8° | 179.9° |
| O2 | C5 | C4 | C3 | 159.9° | 150.9° |
| O2 | C5 | C4 | H4 | 39.5° | 89.2° |
| O2 | C5 | C4 | H5 | 79.6° | 31.0° |
| O2 | C5 | N1 | H7 | 10.3° | 0.5° |
| C5 | C4 | C3 | H4 | 120.4° | 119.9° |
| C5 | C4 | C3 | H5 | 120.4° | 120.0° |
| C5 | C4 | C3 | H2 | 172.1° | 175.3° |
| C5 | C4 | C3 | H3 | 68.3° | 64.1° |
| C5 | C4 | H4 | H5 | 118.7° | 120.3° |
| C4 | C5 | N1 | H7 | 169.4° | 179.4° |
| C4 | C3 | C2 | H1 | 61.8° | 64.3° |
| C4 | C3 | H2 | H3 | 119.4° | 120.5° |
| C3 | C4 | H4 | H5 | 118.7° | 120.1° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | H8 | 178.8° | 180.0° |
| C16 | C15 | C14 | H10 | 178.4° | 179.9° |
| C17 | C16 | C15 | H6 | 179.3° | 180.0° |
| H1 | C2 | C3 | H2 | 58.4° | 55.4° |
| H1 | C2 | C3 | H3 | 178.0° | 176.0° |
| H2 | C3 | C4 | H4 | 67.5° | 55.4° |
| H2 | C3 | C4 | H5 | 51.7° | 64.7° |
| H3 | C3 | C4 | H4 | 52.1° | 176.0° |
| H3 | C3 | C4 | H5 | 171.3° | 55.9° |
| H6 | C15 | C16 | H9 | 0.7° | 0.1° |
| H6 | C15 | C14 | H10 | 1.6° | 0.0° |
| H8 | C17 | C16 | H9 | 1.2° | 0.0° |
| H11 | C13 | C12 | H12 | 2.0° | 0.2° |
| H12 | C12 | C11 | H13 | 1.7° | 0.2° |
| H13 | C11 | C10 | H14 | 1.3° | 0.2° |
