A1IW5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| N2 | C1 | sing | 1.34Å | 1.38Å | |
| N2 | C12 | sing | 1.34Å | 1.38Å | |
| O2 | C12 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C12 | 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 | 1.49Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.40Å | 1.38Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | 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 | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 120.8° | 119.4° |
| O1 | C1 | C2 | 122.7° | 119.3° |
| C1 | N2 | C12 | 127.2° | 122.6° |
| N2 | C1 | C2 | 116.5° | 121.3° |
| C1 | N2 | H11 | 116.4° | 118.7° |
| N2 | C12 | O2 | 120.4° | 119.4° |
| N2 | C12 | C4 | 116.9° | 121.3° |
| C12 | N2 | H11 | 116.4° | 118.7° |
| O2 | C12 | C4 | 122.7° | 119.3° |
| C1 | C2 | C3 | 113.0° | 109.2° |
| C1 | C2 | H1 | 108.6° | 109.6° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C12 | C4 | C3 | 112.1° | 109.2° |
| C12 | C4 | N1 | 113.4° | 109.5° |
| C12 | C4 | H5 | 107.7° | 109.6° |
| C2 | C3 | C4 | 109.6° | 108.6° |
| C3 | C2 | H1 | 108.6° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.6° |
| C2 | C3 | H4 | 109.4° | 109.7° |
| C3 | C4 | N1 | 107.3° | 109.5° |
| C4 | C3 | H3 | 109.4° | 109.6° |
| C4 | C3 | H4 | 109.4° | 109.8° |
| C3 | C4 | H5 | 107.8° | 109.5° |
| C4 | N1 | C6 | 122.7° | 120.0° |
| C4 | N1 | C5 | 117.1° | 120.0° |
| N1 | C4 | H5 | 108.3° | 109.5° |
| C10 | C11 | C6 | 120.3° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.1° |
| C11 | C10 | H9 | 119.9° | 120.0° |
| C10 | C11 | H10 | 119.8° | 120.0° |
| C11 | C6 | N1 | 120.8° | 120.1° |
| C11 | C6 | C7 | 118.9° | 119.8° |
| C6 | C11 | H10 | 119.9° | 120.0° |
| C6 | N1 | C5 | 120.1° | 120.0° |
| N1 | C6 | C7 | 120.3° | 120.0° |
| N1 | C5 | H6 | 109.5° | 109.5° |
| N1 | C5 | H7 | 109.5° | 109.5° |
| N1 | C5 | H8 | 109.4° | 109.5° |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C9 | C10 | H9 | 119.9° | 119.9° |
| C10 | C9 | H12 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.8° | 119.9° |
| C6 | C7 | H14 | 120.1° | 120.1° |
| C9 | C8 | C7 | 120.8° | 120.1° |
| C8 | C9 | H12 | 120.1° | 119.9° |
| C9 | C8 | H13 | 119.6° | 120.0° |
| C7 | C8 | H13 | 119.6° | 120.0° |
| C8 | C7 | H14 | 120.1° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.6° |
| H3 | C3 | H4 | 109.5° | 109.6° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | C2 | 178.2° | 179.7° |
| O1 | C1 | N2 | C12 | 179.5° | 179.7° |
| O1 | C1 | C2 | C3 | 149.0° | 151.2° |
| O1 | C1 | C2 | H1 | 28.4° | 31.3° |
| O1 | C1 | C2 | H2 | 90.5° | 88.9° |
| O1 | C1 | N2 | H11 | 0.5° | 0.3° |
| C1 | N2 | C12 | H11 | 180.0° | 180.0° |
| C1 | N2 | C12 | O2 | 174.9° | 179.5° |
| C1 | N2 | C12 | C4 | 5.9° | 0.5° |
| N2 | C1 | C2 | C3 | 29.2° | 29.1° |
| N2 | C1 | C2 | H1 | 149.7° | 149.0° |
| N2 | C1 | C2 | H2 | 91.4° | 90.8° |
| N2 | C12 | O2 | C4 | 179.2° | 180.0° |
| C12 | N2 | C1 | C2 | 2.3° | 0.6° |
| N2 | C12 | C4 | C3 | 21.9° | 29.1° |
| N2 | C12 | C4 | N1 | 143.7° | 149.0° |
| N2 | C12 | C4 | H5 | 96.5° | 90.8° |
| O2 | C12 | C4 | C3 | 157.3° | 151.0° |
| O2 | C12 | C4 | N1 | 35.5° | 31.0° |
| O2 | C12 | C4 | H5 | 84.3° | 89.1° |
| O2 | C12 | N2 | H11 | 5.1° | 0.5° |
| C1 | C2 | C3 | H1 | 120.5° | 119.9° |
| C1 | C2 | C3 | H2 | 120.5° | 119.9° |
| C1 | C2 | C3 | C4 | 55.0° | 55.6° |
| C1 | C2 | H1 | H2 | 118.4° | 120.2° |
| C1 | C2 | C3 | H3 | 65.0° | 64.1° |
| C1 | C2 | C3 | H4 | 175.0° | 175.6° |
| C2 | C1 | N2 | H11 | 177.7° | 179.4° |
| C12 | C4 | C3 | C2 | 50.7° | 55.6° |
| C12 | C4 | C3 | N1 | 125.2° | 120.0° |
| C12 | C4 | C3 | H5 | 118.4° | 120.0° |
| C12 | C4 | N1 | H5 | 119.5° | 120.2° |
| C12 | C4 | N1 | C6 | 136.5° | 124.9° |
| C12 | C4 | N1 | C5 | 47.1° | 55.1° |
| C12 | C4 | C3 | H3 | 69.3° | 64.1° |
| C12 | C4 | C3 | H4 | 170.7° | 175.4° |
| C4 | C12 | N2 | H11 | 174.1° | 179.4° |
| C2 | C3 | C4 | H3 | 120.0° | 119.7° |
| C2 | C3 | C4 | H4 | 120.0° | 119.9° |
| C2 | C3 | C4 | N1 | 175.8° | 175.5° |
| C3 | C2 | H1 | H2 | 118.4° | 120.1° |
| C2 | C3 | H3 | H4 | 119.9° | 120.4° |
| C2 | C3 | C4 | H5 | 67.7° | 64.4° |
| C3 | C4 | N1 | H5 | 116.1° | 120.1° |
| C3 | C4 | N1 | C6 | 99.1° | 115.3° |
| C3 | C4 | N1 | C5 | 77.4° | 64.6° |
| C4 | C3 | C2 | H1 | 175.5° | 175.5° |
| C4 | C3 | C2 | H2 | 65.5° | 64.3° |
| C4 | C3 | H3 | H4 | 120.0° | 120.5° |
| C4 | N1 | C6 | C11 | 6.2° | 5.5° |
| C4 | N1 | C6 | C5 | 176.3° | 180.0° |
| C4 | N1 | C6 | C7 | 174.9° | 174.2° |
| N1 | C4 | C3 | H3 | 55.9° | 55.8° |
| N1 | C4 | C3 | H4 | 64.1° | 64.6° |
| C4 | N1 | C5 | H6 | 180.0° | 90.0° |
| C4 | N1 | C5 | H7 | 60.0° | 150.0° |
| C4 | N1 | C5 | H8 | 60.0° | 30.0° |
| C10 | C11 | C6 | H10 | 180.0° | 180.0° |
| C10 | C11 | C6 | N1 | 179.7° | 179.7° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C6 | C7 | 0.7° | 0.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.1° |
| C11 | C10 | C9 | H12 | 179.2° | 180.0° |
| C11 | C6 | N1 | C7 | 178.9° | 179.7° |
| C11 | C6 | N1 | C5 | 170.1° | 174.5° |
| C6 | C11 | C10 | C9 | 0.7° | 0.0° |
| C11 | C6 | C7 | C8 | 1.0° | 0.0° |
| C6 | C11 | C10 | H9 | 179.3° | 179.9° |
| C11 | C6 | C7 | H14 | 179.0° | 180.0° |
| N1 | C6 | C7 | C8 | 179.9° | 179.7° |
| C6 | N1 | C4 | H5 | 17.0° | 4.7° |
| C6 | N1 | C5 | H6 | 3.5° | 90.0° |
| C6 | N1 | C5 | H7 | 123.5° | 30.0° |
| C6 | N1 | C5 | H8 | 116.6° | 150.0° |
| N1 | C6 | C11 | H10 | 0.4° | 0.3° |
| N1 | C6 | C7 | H14 | 0.1° | 0.3° |
| C5 | N1 | C6 | C7 | 8.8° | 5.8° |
| C5 | N1 | C4 | H5 | 166.5° | 175.3° |
| N1 | C5 | H6 | H7 | 120.0° | 120.0° |
| N1 | C5 | H6 | H8 | 120.0° | 120.0° |
| N1 | C5 | H7 | H8 | 119.9° | 120.0° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.1° | 0.1° |
| C9 | C10 | C11 | H10 | 179.4° | 180.0° |
| C10 | C9 | C8 | H13 | 178.9° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C6 | C7 | C8 | H14 | 180.0° | 180.0° |
| C7 | C6 | C11 | H10 | 179.3° | 180.0° |
| C6 | C7 | C8 | H13 | 178.8° | 180.0° |
| C9 | C8 | C7 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 179.2° | 180.0° |
| C9 | C8 | C7 | H14 | 178.9° | 180.0° |
| C7 | C8 | C9 | H12 | 178.9° | 180.0° |
| H1 | C2 | C3 | H3 | 55.5° | 55.9° |
| H1 | C2 | C3 | H4 | 64.5° | 64.5° |
| H2 | C2 | C3 | H3 | 174.5° | 176.0° |
| H2 | C2 | C3 | H4 | 54.5° | 55.6° |
| H3 | C3 | C4 | H5 | 172.3° | 175.9° |
| H4 | C3 | C4 | H5 | 52.3° | 55.5° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| H9 | C10 | C11 | H10 | 0.6° | 0.1° |
| H9 | C10 | C9 | H12 | 0.8° | 0.1° |
| H12 | C9 | C8 | H13 | 1.1° | 0.0° |
| H13 | C8 | C7 | H14 | 1.2° | 0.0° |
