A1I4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| O2 | C14 | doub | 1.21Å | 1.22Å | |
| N2 | C1 | sing | 1.34Å | 1.38Å | |
| N2 | C14 | sing | 1.34Å | 1.38Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C14 | C4 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.50Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.44Å | |
| N1 | C13 | sing | 1.46Å | 1.46Å | |
| C5 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 120.4° | 119.4° |
| O1 | C1 | C2 | 123.0° | 119.3° |
| O2 | C14 | N2 | 119.3° | 119.4° |
| O2 | C14 | C4 | 123.3° | 119.3° |
| C1 | N2 | C14 | 127.9° | 122.6° |
| N2 | C1 | C2 | 116.6° | 121.3° |
| C1 | N2 | H16 | 116.0° | 118.7° |
| N2 | C14 | C4 | 117.1° | 121.3° |
| C14 | N2 | H16 | 116.0° | 118.7° |
| C1 | C2 | C3 | 113.7° | 109.2° |
| C1 | C2 | H1 | 108.4° | 109.5° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| C14 | C4 | C3 | 111.5° | 109.1° |
| C14 | C4 | N1 | 115.1° | 109.5° |
| C14 | C4 | H5 | 107.0° | 109.6° |
| C2 | C3 | C4 | 112.2° | 108.6° |
| C3 | C2 | H1 | 108.4° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.6° |
| C2 | C3 | H4 | 108.8° | 109.6° |
| C3 | C4 | N1 | 108.7° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.6° |
| C4 | C3 | H4 | 108.8° | 109.8° |
| C3 | C4 | H5 | 106.9° | 109.5° |
| C4 | N1 | C5 | 120.4° | 111.0° |
| C4 | N1 | C13 | 117.2° | 111.0° |
| N1 | C4 | H5 | 107.3° | 109.6° |
| C7 | C6 | C5 | 120.5° | 120.4° |
| C6 | C7 | C8 | 120.4° | 119.9° |
| C7 | C6 | H6 | 119.8° | 119.8° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C6 | C5 | N1 | 121.0° | 117.6° |
| C6 | C5 | C10 | 119.0° | 119.4° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| C7 | C8 | C9 | 119.4° | 119.9° |
| C8 | C7 | H7 | 119.8° | 120.0° |
| C7 | C8 | H8 | 120.3° | 120.1° |
| C5 | N1 | C13 | 120.6° | 113.1° |
| N1 | C5 | C10 | 119.8° | 123.0° |
| N1 | C13 | C12 | 112.3° | 108.6° |
| N1 | C13 | H14 | 108.7° | 109.6° |
| N1 | C13 | H15 | 108.8° | 109.7° |
| C5 | C10 | C9 | 118.9° | 119.9° |
| C5 | C10 | C11 | 121.5° | 122.0° |
| C13 | C12 | C11 | 114.4° | 107.9° |
| C13 | C12 | H12 | 108.2° | 109.7° |
| C13 | C12 | H13 | 108.2° | 109.8° |
| C12 | C13 | H14 | 108.8° | 109.6° |
| C12 | C13 | H15 | 108.8° | 109.6° |
| C8 | C9 | C10 | 121.8° | 120.5° |
| C9 | C8 | H8 | 120.3° | 120.0° |
| C8 | C9 | H9 | 119.1° | 119.7° |
| C9 | C10 | C11 | 119.6° | 118.1° |
| C10 | C9 | H9 | 119.1° | 119.8° |
| C10 | C11 | C12 | 114.4° | 109.7° |
| C10 | C11 | H10 | 108.2° | 109.4° |
| C10 | C11 | H11 | 108.2° | 109.4° |
| C12 | C11 | H10 | 108.2° | 109.4° |
| C12 | C11 | H11 | 108.3° | 109.4° |
| C11 | C12 | H12 | 108.3° | 109.8° |
| C11 | C12 | H13 | 108.2° | 109.8° |
| H1 | C2 | H2 | 109.5° | 109.6° |
| H3 | C3 | H4 | 109.5° | 109.6° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.7° |
| H14 | C13 | H15 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | C2 | 179.0° | 179.7° |
| O1 | C1 | N2 | C14 | 169.9° | 179.7° |
| O1 | C1 | C2 | C3 | 160.9° | 150.9° |
| O1 | C1 | C2 | H1 | 40.3° | 30.9° |
| O1 | C1 | C2 | H2 | 78.5° | 89.2° |
| O1 | C1 | N2 | H16 | 10.1° | 0.9° |
| O2 | C14 | N2 | C1 | 166.1° | 179.8° |
| O2 | C14 | N2 | C4 | 173.7° | 179.8° |
| O2 | C14 | C4 | C3 | 164.2° | 151.0° |
| O2 | C14 | C4 | N1 | 39.8° | 31.1° |
| O2 | C14 | C4 | H5 | 79.2° | 89.1° |
| O2 | C14 | N2 | H16 | 13.9° | 0.7° |
| C1 | N2 | C14 | H16 | 180.0° | 179.5° |
| C1 | N2 | C14 | C4 | 7.6° | 0.0° |
| N2 | C1 | C2 | C3 | 20.2° | 28.8° |
| N2 | C1 | C2 | H1 | 140.8° | 148.8° |
| N2 | C1 | C2 | H2 | 100.5° | 91.1° |
| C14 | N2 | C1 | C2 | 9.0° | 0.0° |
| N2 | C14 | C4 | C3 | 22.3° | 28.9° |
| N2 | C14 | C4 | N1 | 146.7° | 148.7° |
| N2 | C14 | C4 | H5 | 94.2° | 91.0° |
| C1 | C2 | C3 | H1 | 120.6° | 119.9° |
| C1 | C2 | C3 | H2 | 120.6° | 119.9° |
| C1 | C2 | C3 | C4 | 48.9° | 55.6° |
| C1 | C2 | H1 | H2 | 118.1° | 120.1° |
| C1 | C2 | C3 | H3 | 71.6° | 64.1° |
| C1 | C2 | C3 | H4 | 169.3° | 175.6° |
| C2 | C1 | N2 | H16 | 171.0° | 179.5° |
| C14 | C4 | C3 | C2 | 49.2° | 55.6° |
| C14 | C4 | C3 | N1 | 127.9° | 119.9° |
| C14 | C4 | C3 | H5 | 116.6° | 120.0° |
| C14 | C4 | N1 | H5 | 118.9° | 120.2° |
| C14 | C4 | N1 | C5 | 140.9° | 175.9° |
| C14 | C4 | N1 | C13 | 54.1° | 57.4° |
| C14 | C4 | C3 | H3 | 71.2° | 64.1° |
| C14 | C4 | C3 | H4 | 169.6° | 175.5° |
| C4 | C14 | N2 | H16 | 172.4° | 179.4° |
| C2 | C3 | C4 | H3 | 120.4° | 119.7° |
| C2 | C3 | C4 | H4 | 120.4° | 119.9° |
| C2 | C3 | C4 | N1 | 177.1° | 175.5° |
| C3 | C2 | H1 | H2 | 118.1° | 120.2° |
| C2 | C3 | H3 | H4 | 118.7° | 120.4° |
| C2 | C3 | C4 | H5 | 67.4° | 64.4° |
| C3 | C4 | N1 | H5 | 115.3° | 120.1° |
| C3 | C4 | N1 | C5 | 93.3° | 64.5° |
| C3 | C4 | N1 | C13 | 71.8° | 62.2° |
| C4 | C3 | C2 | H1 | 169.5° | 175.5° |
| C4 | C3 | C2 | H2 | 71.8° | 64.3° |
| C4 | C3 | H3 | H4 | 118.7° | 120.6° |
| C4 | N1 | C5 | C6 | 1.7° | 34.4° |
| C4 | N1 | C5 | C13 | 164.5° | 125.5° |
| C4 | N1 | C5 | C10 | 172.8° | 145.9° |
| C4 | N1 | C13 | C12 | 162.0° | 179.0° |
| N1 | C4 | C3 | H3 | 56.7° | 55.8° |
| N1 | C4 | C3 | H4 | 62.5° | 64.6° |
| C4 | N1 | C13 | H14 | 41.6° | 61.3° |
| C4 | N1 | C13 | H15 | 77.6° | 59.2° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | N1 | 176.9° | 179.5° |
| C7 | C6 | C5 | C10 | 2.3° | 0.3° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| C5 | C6 | C7 | C8 | 0.9° | 0.1° |
| C6 | C5 | N1 | C10 | 174.5° | 179.8° |
| C6 | C5 | N1 | C13 | 166.2° | 159.9° |
| C6 | C5 | C10 | C9 | 2.7° | 0.4° |
| C6 | C5 | C10 | C11 | 176.7° | 179.4° |
| C5 | C6 | C7 | H7 | 179.1° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C6 | H6 | 179.1° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C5 | N1 | C13 | C12 | 33.0° | 53.4° |
| N1 | C5 | C10 | C9 | 177.3° | 179.4° |
| N1 | C5 | C10 | C11 | 2.1° | 0.9° |
| C5 | N1 | C4 | H5 | 22.0° | 55.6° |
| N1 | C5 | C6 | H6 | 3.1° | 0.5° |
| C5 | N1 | C13 | H14 | 153.4° | 173.1° |
| C5 | N1 | C13 | H15 | 87.5° | 66.4° |
| C13 | N1 | C5 | C10 | 8.3° | 20.3° |
| N1 | C13 | C12 | H14 | 120.4° | 119.7° |
| N1 | C13 | C12 | H15 | 120.4° | 119.8° |
| N1 | C13 | C12 | C11 | 48.2° | 68.2° |
| C13 | N1 | C4 | H5 | 173.0° | 177.7° |
| N1 | C13 | C12 | H12 | 72.6° | 172.1° |
| N1 | C13 | C12 | H13 | 168.9° | 51.5° |
| N1 | C13 | H14 | H15 | 118.7° | 120.5° |
| C5 | C10 | C9 | C8 | 1.8° | 0.3° |
| C5 | C10 | C9 | C11 | 179.4° | 179.8° |
| C5 | C10 | C11 | C12 | 13.9° | 15.7° |
| C10 | C5 | C6 | H6 | 177.7° | 179.7° |
| C5 | C10 | C9 | H9 | 178.2° | 179.8° |
| C5 | C10 | C11 | H10 | 106.8° | 104.3° |
| C5 | C10 | C11 | H11 | 134.7° | 135.8° |
| C13 | C12 | C11 | C10 | 38.9° | 47.3° |
| C13 | C12 | C11 | H12 | 120.7° | 119.6° |
| C13 | C12 | C11 | H13 | 120.7° | 119.7° |
| C13 | C12 | C11 | H10 | 81.8° | 72.7° |
| C13 | C12 | C11 | H11 | 159.7° | 167.4° |
| C13 | C12 | H12 | H13 | 117.8° | 120.7° |
| C12 | C13 | H14 | H15 | 118.7° | 120.4° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 177.6° | 179.5° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 166.7° | 164.5° |
| C10 | C9 | C8 | H8 | 179.6° | 180.0° |
| C9 | C10 | C11 | H10 | 72.6° | 75.5° |
| C9 | C10 | C11 | H11 | 45.9° | 44.5° |
| C10 | C11 | C12 | H10 | 120.7° | 120.0° |
| C10 | C11 | C12 | H11 | 120.7° | 120.1° |
| C11 | C10 | C9 | H9 | 2.4° | 0.5° |
| C10 | C11 | H10 | H11 | 117.7° | 119.9° |
| C10 | C11 | C12 | H12 | 81.8° | 166.9° |
| C10 | C11 | C12 | H13 | 159.6° | 72.4° |
| C12 | C11 | H10 | H11 | 117.8° | 119.9° |
| C11 | C12 | H12 | H13 | 117.8° | 120.8° |
| C11 | C12 | C13 | H14 | 168.6° | 172.1° |
| C11 | C12 | C13 | H15 | 72.2° | 51.6° |
| H1 | C2 | C3 | H3 | 49.1° | 55.8° |
| H1 | C2 | C3 | H4 | 70.1° | 64.6° |
| H2 | C2 | C3 | H3 | 167.8° | 176.0° |
| H2 | C2 | C3 | H4 | 48.6° | 55.6° |
| H3 | C3 | C4 | H5 | 172.2° | 175.9° |
| H4 | C3 | C4 | H5 | 53.0° | 55.5° |
| H6 | C6 | C7 | H7 | 0.9° | 0.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| H8 | C8 | C9 | H9 | 0.4° | 0.0° |
| H10 | C11 | C12 | H12 | 157.5° | 46.9° |
| H10 | C11 | C12 | H13 | 38.9° | 167.6° |
| H11 | C11 | C12 | H12 | 38.9° | 73.1° |
| H11 | C11 | C12 | H13 | 79.6° | 47.7° |
| H12 | C12 | C13 | H14 | 47.8° | 52.4° |
| H12 | C12 | C13 | H15 | 167.0° | 68.1° |
| H13 | C12 | C13 | H14 | 70.7° | 68.2° |
| H13 | C12 | C13 | H15 | 48.5° | 171.3° |
