A1IW7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C13 | N1 | sing | 1.46Å | 1.46Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| O2 | C14 | doub | 1.21Å | 1.21Å | |
| C14 | N2 | sing | 1.34Å | 1.37Å | |
| C14 | C4 | sing | 1.51Å | 1.52Å | |
| N2 | C1 | sing | 1.34Å | 1.37Å | |
| N1 | C4 | sing | 1.47Å | 1.50Å | |
| N1 | C5 | sing | 1.39Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C10 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| 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) |
| C13 | C12 | C11 | 108.3° | 107.9° |
| C12 | C13 | N1 | 109.7° | 108.6° |
| C13 | C12 | H12 | 109.8° | 109.7° |
| C13 | C12 | H13 | 109.8° | 109.8° |
| C12 | C13 | H14 | 109.4° | 109.6° |
| C12 | C13 | H15 | 109.4° | 109.6° |
| C12 | C11 | C10 | 110.9° | 109.7° |
| C12 | C11 | H10 | 109.1° | 109.4° |
| C12 | C11 | H11 | 109.1° | 109.4° |
| C11 | C12 | H12 | 109.7° | 109.8° |
| C11 | C12 | H13 | 109.8° | 109.7° |
| C13 | N1 | C4 | 106.5° | 111.0° |
| C13 | N1 | C5 | 117.7° | 113.1° |
| N1 | C13 | H14 | 109.4° | 109.6° |
| N1 | C13 | H15 | 109.4° | 109.6° |
| C11 | C10 | C5 | 121.2° | 122.0° |
| C11 | C10 | C9 | 119.7° | 118.2° |
| C10 | C11 | H10 | 109.1° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| O2 | C14 | N2 | 120.2° | 119.4° |
| O2 | C14 | C4 | 123.3° | 119.3° |
| N2 | C14 | C4 | 115.7° | 121.3° |
| C14 | N2 | C1 | 125.1° | 122.6° |
| C14 | N2 | H16 | 117.5° | 118.7° |
| C14 | C4 | N1 | 114.3° | 109.6° |
| C14 | C4 | C3 | 112.5° | 109.2° |
| C14 | C4 | H5 | 103.8° | 109.5° |
| N2 | C1 | O1 | 120.5° | 119.4° |
| N2 | C1 | C2 | 118.2° | 121.2° |
| C1 | N2 | H16 | 117.4° | 118.6° |
| C4 | N1 | C5 | 134.9° | 111.0° |
| N1 | C4 | C3 | 116.5° | 109.5° |
| N1 | C4 | H5 | 104.0° | 109.6° |
| N1 | C5 | C10 | 119.0° | 122.9° |
| N1 | C5 | C6 | 122.2° | 117.7° |
| C4 | C3 | C2 | 114.1° | 108.6° |
| C4 | C3 | H3 | 108.3° | 109.6° |
| C4 | C3 | H4 | 108.3° | 109.8° |
| C3 | C4 | H5 | 103.9° | 109.5° |
| C5 | C10 | C9 | 119.0° | 119.8° |
| C10 | C5 | C6 | 118.8° | 119.4° |
| C10 | C9 | C8 | 121.4° | 120.5° |
| C10 | C9 | H9 | 119.3° | 119.7° |
| O1 | C1 | C2 | 121.2° | 119.4° |
| C1 | C2 | C3 | 118.4° | 109.2° |
| C1 | C2 | H1 | 107.2° | 109.5° |
| C1 | C2 | H2 | 107.2° | 109.5° |
| C5 | C6 | C7 | 120.9° | 120.5° |
| C5 | C6 | H6 | 119.6° | 119.8° |
| C3 | C2 | H1 | 107.2° | 109.5° |
| C3 | C2 | H2 | 107.2° | 109.6° |
| C2 | C3 | H3 | 108.3° | 109.6° |
| C2 | C3 | H4 | 108.3° | 109.6° |
| C9 | C8 | C7 | 119.4° | 119.9° |
| C9 | C8 | H8 | 120.3° | 120.1° |
| C8 | C9 | H9 | 119.3° | 119.7° |
| C6 | C7 | C8 | 120.5° | 119.9° |
| C7 | C6 | H6 | 119.6° | 119.7° |
| C6 | C7 | H7 | 119.8° | 120.1° |
| C8 | C7 | H7 | 119.8° | 120.1° |
| C7 | C8 | H8 | 120.3° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.6° |
| H10 | C11 | H11 | 109.4° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.8° |
| H14 | C13 | H15 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H12 | 119.8° | 119.6° |
| C13 | C12 | C11 | H13 | 119.8° | 119.6° |
| C12 | C13 | N1 | H14 | 120.1° | 119.7° |
| C12 | C13 | N1 | H15 | 120.1° | 119.8° |
| C13 | C12 | C11 | C10 | 53.9° | 47.3° |
| C12 | C13 | N1 | C4 | 126.5° | 179.0° |
| C12 | C13 | N1 | C5 | 44.7° | 53.5° |
| C13 | C12 | C11 | H10 | 66.3° | 72.8° |
| C13 | C12 | C11 | H11 | 174.2° | 167.4° |
| C13 | C12 | H12 | H13 | 120.6° | 120.7° |
| C12 | C13 | H14 | H15 | 119.9° | 120.5° |
| C11 | C12 | C13 | N1 | 64.9° | 68.2° |
| C12 | C11 | C10 | H10 | 120.3° | 120.1° |
| C12 | C11 | C10 | H11 | 120.2° | 120.0° |
| C12 | C11 | C10 | C5 | 24.0° | 15.8° |
| C12 | C11 | C10 | C9 | 158.5° | 164.7° |
| C12 | C11 | H10 | H11 | 119.3° | 119.8° |
| C11 | C12 | H12 | H13 | 120.5° | 120.7° |
| C11 | C12 | C13 | H14 | 175.0° | 172.1° |
| C11 | C12 | C13 | H15 | 55.1° | 51.6° |
| C13 | N1 | C4 | C14 | 76.6° | 58.7° |
| C13 | N1 | C4 | C5 | 168.9° | 126.7° |
| C13 | N1 | C4 | C3 | 149.5° | 61.1° |
| C13 | N1 | C5 | C10 | 13.4° | 20.5° |
| C13 | N1 | C5 | C6 | 169.2° | 159.8° |
| C13 | N1 | C4 | H5 | 35.8° | 178.8° |
| N1 | C13 | C12 | H12 | 175.3° | 172.2° |
| N1 | C13 | C12 | H13 | 54.9° | 51.4° |
| N1 | C13 | H14 | H15 | 119.9° | 120.4° |
| C11 | C10 | C5 | N1 | 2.8° | 1.1° |
| C11 | C10 | C5 | C9 | 177.5° | 179.5° |
| C11 | C10 | C5 | C6 | 179.7° | 179.2° |
| C11 | C10 | C9 | C8 | 178.6° | 179.3° |
| C11 | C10 | C9 | H9 | 1.4° | 0.8° |
| C10 | C11 | H10 | H11 | 119.3° | 119.9° |
| C10 | C11 | C12 | H12 | 173.8° | 166.9° |
| C10 | C11 | C12 | H13 | 65.9° | 72.3° |
| O2 | C14 | N2 | C4 | 170.1° | 179.6° |
| O2 | C14 | N2 | C1 | 168.5° | 179.4° |
| O2 | C14 | C4 | N1 | 9.5° | 31.2° |
| O2 | C14 | C4 | C3 | 145.2° | 151.1° |
| O2 | C14 | C4 | H5 | 103.1° | 89.0° |
| O2 | C14 | N2 | H16 | 11.5° | 0.6° |
| C14 | N2 | C1 | H16 | 180.0° | 180.0° |
| N2 | C14 | C4 | N1 | 179.3° | 149.2° |
| N2 | C14 | C4 | C3 | 45.0° | 29.3° |
| C14 | N2 | C1 | O1 | 175.6° | 179.2° |
| C14 | N2 | C1 | C2 | 7.2° | 1.0° |
| N2 | C14 | C4 | H5 | 66.7° | 90.6° |
| C4 | C14 | N2 | C1 | 21.4° | 1.0° |
| C14 | C4 | N1 | C3 | 133.9° | 119.7° |
| C14 | C4 | N1 | H5 | 112.5° | 120.1° |
| C14 | C4 | N1 | C5 | 114.5° | 68.1° |
| C14 | C4 | C3 | H5 | 111.6° | 119.8° |
| C14 | C4 | C3 | C2 | 40.1° | 55.6° |
| C14 | C4 | C3 | H3 | 80.6° | 175.3° |
| C14 | C4 | C3 | H4 | 160.8° | 64.3° |
| C4 | C14 | N2 | H16 | 158.6° | 179.0° |
| N2 | C1 | O1 | C2 | 177.2° | 179.8° |
| N2 | C1 | C2 | C3 | 10.8° | 29.3° |
| N2 | C1 | C2 | H1 | 132.1° | 90.6° |
| N2 | C1 | C2 | H2 | 110.5° | 149.3° |
| N1 | C4 | C3 | H5 | 113.7° | 120.2° |
| C4 | N1 | C5 | C10 | 154.5° | 146.0° |
| C4 | N1 | C5 | C6 | 22.9° | 34.3° |
| N1 | C4 | C3 | C2 | 174.8° | 175.6° |
| N1 | C4 | C3 | H3 | 54.1° | 64.7° |
| N1 | C4 | C3 | H4 | 64.5° | 55.7° |
| C4 | N1 | C13 | H14 | 6.4° | 61.3° |
| C4 | N1 | C13 | H15 | 113.5° | 59.2° |
| C5 | N1 | C4 | C3 | 19.4° | 172.2° |
| N1 | C5 | C10 | C6 | 177.5° | 179.7° |
| N1 | C5 | C10 | C9 | 179.6° | 179.4° |
| N1 | C5 | C6 | C7 | 177.2° | 179.6° |
| C5 | N1 | C4 | H5 | 133.0° | 52.1° |
| N1 | C5 | C6 | H6 | 2.9° | 0.4° |
| C5 | N1 | C13 | H14 | 164.7° | 173.2° |
| C5 | N1 | C13 | H15 | 75.4° | 66.3° |
| C4 | C3 | C2 | C1 | 13.9° | 55.6° |
| C4 | C3 | C2 | H3 | 120.7° | 119.7° |
| C4 | C3 | C2 | H4 | 120.7° | 119.9° |
| C4 | C3 | C2 | H1 | 107.4° | 64.3° |
| C4 | C3 | C2 | H2 | 135.1° | 175.6° |
| C4 | C3 | H3 | H4 | 117.9° | 120.5° |
| C5 | C10 | C9 | C8 | 3.8° | 0.2° |
| C10 | C5 | C6 | C7 | 0.2° | 0.1° |
| C10 | C5 | C6 | H6 | 179.8° | 179.9° |
| C5 | C10 | C9 | H9 | 176.2° | 179.7° |
| C5 | C10 | C11 | H10 | 96.3° | 104.3° |
| C5 | C10 | C11 | H11 | 144.2° | 135.8° |
| C9 | C10 | C5 | C6 | 2.2° | 0.3° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 3.0° | 0.0° |
| C10 | C9 | C8 | H8 | 176.9° | 180.0° |
| C9 | C10 | C11 | H10 | 81.3° | 75.2° |
| C9 | C10 | C11 | H11 | 38.3° | 44.7° |
| O1 | C1 | C2 | C3 | 172.0° | 150.9° |
| O1 | C1 | C2 | H1 | 50.7° | 89.2° |
| O1 | C1 | C2 | H2 | 66.8° | 30.9° |
| O1 | C1 | N2 | H16 | 4.4° | 0.8° |
| C1 | C2 | C3 | H1 | 121.3° | 119.9° |
| C1 | C2 | C3 | H2 | 121.3° | 120.0° |
| C1 | C2 | H1 | H2 | 115.9° | 120.1° |
| C1 | C2 | C3 | H3 | 106.8° | 175.3° |
| C1 | C2 | C3 | H4 | 134.6° | 64.3° |
| C2 | C1 | N2 | H16 | 172.9° | 179.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.1° | 0.1° |
| C5 | C6 | C7 | H7 | 178.9° | 179.9° |
| C3 | C2 | H1 | H2 | 115.9° | 120.2° |
| C2 | C3 | H3 | H4 | 117.9° | 120.4° |
| C2 | C3 | C4 | H5 | 71.5° | 64.3° |
| C9 | C8 | C7 | C6 | 0.6° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 179.5° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | H8 | 179.4° | 179.9° |
| C8 | C7 | C6 | H6 | 178.9° | 179.9° |
| C7 | C8 | C9 | H9 | 177.0° | 179.9° |
| H1 | C2 | C3 | H3 | 131.9° | 55.4° |
| H1 | C2 | C3 | H4 | 13.3° | 175.8° |
| H2 | C2 | C3 | H3 | 14.4° | 64.7° |
| H2 | C2 | C3 | H4 | 104.2° | 55.7° |
| H3 | C3 | C4 | H5 | 167.8° | 55.5° |
| H4 | C3 | C4 | H5 | 49.2° | 175.9° |
| H6 | C6 | C7 | H7 | 1.1° | 0.2° |
| H7 | C7 | C8 | H8 | 0.5° | 0.2° |
| H8 | C8 | C9 | H9 | 3.0° | 0.1° |
| H10 | C11 | C12 | H12 | 53.5° | 46.8° |
| H10 | C11 | C12 | H13 | 173.9° | 167.6° |
| H11 | C11 | C12 | H12 | 66.0° | 73.0° |
| H11 | C11 | C12 | H13 | 54.3° | 47.8° |
| H12 | C12 | C13 | H14 | 55.2° | 52.4° |
| H12 | C12 | C13 | H15 | 64.6° | 68.1° |
| H13 | C12 | C13 | H14 | 65.1° | 68.3° |
| H13 | C12 | C13 | H15 | 175.0° | 171.1° |
