IU0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C5 | O2 | sing | 1.44Å | 1.44Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C4 | sing | 1.43Å | 1.44Å | |
| C8 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.38Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 121.1° | 120.2° |
| C10 | C11 | C2 | 119.1° | 120.1° |
| C11 | C10 | H12 | 119.5° | 119.9° |
| C10 | C11 | H13 | 120.4° | 119.9° |
| C10 | C9 | C5 | 120.8° | 119.1° |
| C10 | C9 | C8 | 119.5° | 119.8° |
| C9 | C10 | H12 | 119.4° | 119.9° |
| C11 | C2 | C3 | 121.1° | 120.0° |
| C2 | C11 | H13 | 120.5° | 119.9° |
| C11 | C2 | H4 | 119.5° | 120.0° |
| C9 | C5 | C6 | 110.4° | 109.5° |
| C9 | C5 | O2 | 111.0° | 107.4° |
| C5 | C9 | C8 | 119.7° | 121.1° |
| C9 | C5 | H8 | 108.7° | 110.5° |
| C6 | C5 | O2 | 108.7° | 107.8° |
| C5 | C6 | C7 | 107.4° | 108.1° |
| C6 | C5 | H8 | 108.5° | 110.4° |
| C5 | C6 | H9 | 110.0° | 109.7° |
| C5 | C6 | H10 | 110.0° | 109.8° |
| C5 | O2 | C4 | 112.8° | 112.6° |
| O2 | C5 | H8 | 109.5° | 111.2° |
| C9 | C8 | C3 | 119.0° | 119.9° |
| C9 | C8 | N1 | 120.6° | 121.0° |
| C6 | C7 | N1 | 109.5° | 108.2° |
| C6 | C7 | C1 | 109.2° | 109.6° |
| C7 | C6 | H9 | 110.0° | 109.9° |
| C7 | C6 | H10 | 110.0° | 109.6° |
| C6 | C7 | H11 | 108.9° | 109.5° |
| C2 | C3 | C8 | 120.1° | 120.0° |
| C3 | C2 | H4 | 119.5° | 120.0° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| O2 | C4 | C1 | 112.0° | 109.6° |
| O2 | C4 | H6 | 108.8° | 109.5° |
| O2 | C4 | H7 | 108.8° | 109.4° |
| C3 | C8 | N1 | 120.4° | 119.2° |
| C8 | C3 | H5 | 119.9° | 120.0° |
| C8 | N1 | C7 | 120.4° | 119.7° |
| C8 | N1 | H1 | 106.7° | 120.1° |
| N1 | C7 | C1 | 110.8° | 110.5° |
| C7 | N1 | H1 | 106.7° | 120.2° |
| N1 | C7 | H11 | 109.7° | 109.5° |
| C7 | C1 | C4 | 111.2° | 110.2° |
| C7 | C1 | O1 | 111.2° | 109.4° |
| C1 | C7 | H11 | 108.7° | 109.6° |
| C7 | C1 | H3 | 108.1° | 109.3° |
| C4 | C1 | O1 | 108.7° | 109.3° |
| C1 | C4 | H6 | 108.8° | 109.5° |
| C1 | C4 | H7 | 108.8° | 109.4° |
| C4 | C1 | H3 | 108.2° | 109.3° |
| O1 | C1 | H3 | 109.4° | 109.2° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H12 | 180.0° | 180.0° |
| C10 | C11 | C2 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | C5 | 179.1° | 179.6° |
| C11 | C10 | C9 | C8 | 0.4° | 0.6° |
| C10 | C11 | C2 | C3 | 1.3° | 0.5° |
| C10 | C11 | C2 | H4 | 178.7° | 179.9° |
| C9 | C10 | C11 | C2 | 0.3° | 0.0° |
| C10 | C9 | C5 | C8 | 178.7° | 179.8° |
| C10 | C9 | C5 | C6 | 153.3° | 155.1° |
| C10 | C9 | C5 | O2 | 86.1° | 88.1° |
| C10 | C9 | C8 | C3 | 1.6° | 0.6° |
| C10 | C9 | C8 | N1 | 179.9° | 179.1° |
| C10 | C9 | C5 | H8 | 34.4° | 33.3° |
| C9 | C10 | C11 | H13 | 179.8° | 179.9° |
| C11 | C2 | C3 | H4 | 180.0° | 179.7° |
| C11 | C2 | C3 | C8 | 2.6° | 0.4° |
| C2 | C11 | C10 | H12 | 179.8° | 180.0° |
| C11 | C2 | C3 | H5 | 177.4° | 179.6° |
| C9 | C5 | C6 | O2 | 122.0° | 116.5° |
| C9 | C5 | C6 | H8 | 119.0° | 121.9° |
| C9 | C5 | O2 | H8 | 120.1° | 121.0° |
| C9 | C5 | C6 | C7 | 57.1° | 55.0° |
| C9 | C5 | O2 | C4 | 58.1° | 52.1° |
| C5 | C9 | C8 | C3 | 179.7° | 179.5° |
| C5 | C9 | C8 | N1 | 1.2° | 0.8° |
| C9 | C5 | C6 | H9 | 176.8° | 174.8° |
| C9 | C5 | C6 | H10 | 62.6° | 64.5° |
| C5 | C9 | C10 | H12 | 0.9° | 0.4° |
| C6 | C5 | O2 | H8 | 118.4° | 121.1° |
| C6 | C5 | C9 | C8 | 28.0° | 24.7° |
| C5 | C6 | C7 | H9 | 119.7° | 119.7° |
| C5 | C6 | C7 | H10 | 119.7° | 119.6° |
| C6 | C5 | O2 | C4 | 63.5° | 65.8° |
| C5 | C6 | C7 | N1 | 61.6° | 63.2° |
| C5 | C6 | C7 | C1 | 59.8° | 57.3° |
| C5 | C6 | H9 | H10 | 121.0° | 120.7° |
| C5 | C6 | C7 | H11 | 178.4° | 177.5° |
| O2 | C5 | C9 | C8 | 92.5° | 92.0° |
| O2 | C5 | C6 | C7 | 64.9° | 61.6° |
| C5 | O2 | C4 | C1 | 55.6° | 62.4° |
| C5 | O2 | C4 | H6 | 64.8° | 177.5° |
| C5 | O2 | C4 | H7 | 176.0° | 57.6° |
| O2 | C5 | C6 | H9 | 54.8° | 58.3° |
| O2 | C5 | C6 | H10 | 175.5° | 179.0° |
| C9 | C8 | C3 | C2 | 2.7° | 0.1° |
| C9 | C8 | C3 | N1 | 178.5° | 179.7° |
| C9 | C8 | N1 | C7 | 6.0° | 9.5° |
| C9 | C8 | N1 | H1 | 115.5° | 170.8° |
| C8 | C9 | C5 | H8 | 146.9° | 146.5° |
| C8 | C9 | C10 | H12 | 179.6° | 179.5° |
| C9 | C8 | C3 | H5 | 177.3° | 179.9° |
| C6 | C7 | N1 | C8 | 36.9° | 40.8° |
| C6 | C7 | N1 | C1 | 120.5° | 120.0° |
| C6 | C7 | N1 | H11 | 119.5° | 119.3° |
| C6 | C7 | C1 | H11 | 118.7° | 120.1° |
| C6 | C7 | C1 | C4 | 52.7° | 54.3° |
| C6 | C7 | C1 | O1 | 68.6° | 65.9° |
| C6 | C7 | N1 | H1 | 84.6° | 139.4° |
| C7 | C6 | C5 | H8 | 176.1° | 176.9° |
| C7 | C6 | H9 | H10 | 121.0° | 120.6° |
| C6 | C7 | C1 | H3 | 171.3° | 174.5° |
| C2 | C3 | C8 | H5 | 180.0° | 180.0° |
| C2 | C3 | C8 | N1 | 178.9° | 179.5° |
| C3 | C2 | C11 | H13 | 178.7° | 179.6° |
| O2 | C4 | C1 | C7 | 49.5° | 55.4° |
| O2 | C4 | C1 | H6 | 120.4° | 120.1° |
| O2 | C4 | C1 | H7 | 120.4° | 120.0° |
| O2 | C4 | C1 | O1 | 73.2° | 64.9° |
| O2 | C4 | H6 | H7 | 118.8° | 119.9° |
| C4 | O2 | C5 | H8 | 178.1° | 173.2° |
| O2 | C4 | C1 | H3 | 168.1° | 175.6° |
| C3 | C8 | N1 | C7 | 175.5° | 170.8° |
| C3 | C8 | N1 | H1 | 62.9° | 8.9° |
| C8 | C3 | C2 | H4 | 177.5° | 179.9° |
| C8 | N1 | C7 | H1 | 121.5° | 179.7° |
| C8 | N1 | C7 | C1 | 83.6° | 79.1° |
| C8 | N1 | C7 | H11 | 156.4° | 160.1° |
| N1 | C8 | C3 | H5 | 1.1° | 0.5° |
| N1 | C7 | C1 | H11 | 120.6° | 120.7° |
| N1 | C7 | C1 | C4 | 68.0° | 64.8° |
| N1 | C7 | C1 | O1 | 170.7° | 174.9° |
| N1 | C7 | C6 | H9 | 178.7° | 177.1° |
| N1 | C7 | C6 | H10 | 58.0° | 56.3° |
| N1 | C7 | C1 | H3 | 50.6° | 55.4° |
| C7 | C1 | C4 | O1 | 122.7° | 120.2° |
| C7 | C1 | C4 | H3 | 118.6° | 120.2° |
| C7 | C1 | O1 | H3 | 119.3° | 119.6° |
| C1 | C7 | N1 | H1 | 154.9° | 100.6° |
| C7 | C1 | C4 | H6 | 70.8° | 175.4° |
| C7 | C1 | C4 | H7 | 169.9° | 64.7° |
| C1 | C7 | C6 | H9 | 59.9° | 62.4° |
| C1 | C7 | C6 | H10 | 179.5° | 176.9° |
| C7 | C1 | O1 | H2 | 180.0° | 179.3° |
| C4 | C1 | O1 | H3 | 118.0° | 119.6° |
| C1 | C4 | H6 | H7 | 118.8° | 119.9° |
| C4 | C1 | C7 | H11 | 171.3° | 174.4° |
| C4 | C1 | O1 | H2 | 57.3° | 60.0° |
| O1 | C1 | C4 | H6 | 166.4° | 55.2° |
| O1 | C1 | C4 | H7 | 47.2° | 175.1° |
| O1 | C1 | C7 | H11 | 50.1° | 54.2° |
| H1 | N1 | C7 | H11 | 34.8° | 20.1° |
| H6 | C4 | C1 | H3 | 47.8° | 64.4° |
| H7 | C4 | C1 | H3 | 71.5° | 55.5° |
| H8 | C5 | C6 | H9 | 64.2° | 63.3° |
| H8 | C5 | C6 | H10 | 56.5° | 57.4° |
| H9 | C6 | C7 | H11 | 58.7° | 57.8° |
| H10 | C6 | C7 | H11 | 61.9° | 62.9° |
| H11 | C7 | C1 | H3 | 70.0° | 65.4° |
| H12 | C10 | C11 | H13 | 0.2° | 0.0° |
| H3 | C1 | O1 | H2 | 60.7° | 59.6° |
| H13 | C11 | C2 | H4 | 1.3° | 0.1° |
| H4 | C2 | C3 | H5 | 2.5° | 0.1° |
