I8M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C11 | sing | 1.47Å | 1.46Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.2° | 120.1° |
| O1 | C1 | C6 | 121.4° | 120.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C2 | C3 | H3 | 119.7° | 119.9° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.6° | 119.9° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | C1 | 118.4° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C6 | C7 | N1 | 112.6° | 109.5° |
| C7 | C6 | C1 | 121.0° | 120.0° |
| C6 | C7 | H6 | 108.7° | 109.4° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C7 | N1 | C8 | 111.8° | 111.0° |
| C7 | N1 | C11 | 111.6° | 111.0° |
| N1 | C7 | H6 | 108.7° | 109.5° |
| N1 | C7 | H7 | 108.7° | 109.5° |
| N1 | C8 | C9 | 110.6° | 109.3° |
| C8 | N1 | C11 | 110.6° | 110.7° |
| N1 | C8 | H9 | 109.2° | 109.5° |
| N1 | C8 | H8 | 109.2° | 109.5° |
| C8 | C9 | O2 | 111.6° | 109.3° |
| C9 | C8 | H9 | 109.2° | 109.5° |
| C9 | C8 | H8 | 109.2° | 109.5° |
| C8 | C9 | H11 | 108.9° | 109.5° |
| C8 | C9 | H10 | 108.9° | 109.6° |
| C9 | O2 | C10 | 111.1° | 113.7° |
| O2 | C9 | H11 | 108.9° | 109.4° |
| O2 | C9 | H10 | 109.0° | 109.5° |
| O2 | C10 | C11 | 111.8° | 109.3° |
| O2 | C10 | H13 | 108.9° | 109.5° |
| O2 | C10 | H12 | 108.9° | 109.5° |
| C10 | C11 | N1 | 110.5° | 109.3° |
| C11 | C10 | H13 | 108.9° | 109.6° |
| C11 | C10 | H12 | 108.9° | 109.5° |
| C10 | C11 | H15 | 109.2° | 109.5° |
| C10 | C11 | H14 | 109.2° | 109.5° |
| N1 | C11 | H15 | 109.2° | 109.5° |
| N1 | C11 | H14 | 109.2° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H9 | C8 | H8 | 109.5° | 109.5° |
| H13 | C10 | H12 | 109.4° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.6° |
| H15 | C11 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.9° | 180.0° |
| O1 | C1 | C2 | C3 | 179.5° | 179.7° |
| O1 | C1 | C6 | C5 | 179.3° | 179.9° |
| O1 | C1 | C6 | C7 | 1.8° | 0.0° |
| O1 | C1 | C2 | H2 | 0.5° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | C7 | 178.2° | 179.9° |
| C2 | C1 | O1 | H1 | 180.0° | 94.9° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.6° | 0.5° |
| C3 | C2 | C1 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | H4 | 179.4° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H5 | 179.2° | 179.7° |
| C4 | C3 | C2 | H2 | 179.5° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 178.3° | 179.9° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C5 | C6 | C7 | C1 | 177.5° | 179.9° |
| C5 | C6 | C7 | N1 | 94.5° | 105.4° |
| C6 | C5 | C4 | H4 | 179.2° | 180.0° |
| C5 | C6 | C7 | H6 | 25.9° | 14.6° |
| C5 | C6 | C7 | H7 | 145.0° | 134.6° |
| C6 | C7 | N1 | H6 | 120.5° | 120.0° |
| C6 | C7 | N1 | H7 | 120.5° | 120.0° |
| C6 | C7 | N1 | C8 | 105.4° | 164.3° |
| C6 | C7 | N1 | C11 | 130.1° | 72.1° |
| C7 | C6 | C5 | H5 | 1.6° | 0.1° |
| C6 | C7 | H6 | H7 | 118.6° | 120.0° |
| C7 | N1 | C8 | C11 | 125.1° | 123.8° |
| C7 | N1 | C8 | C9 | 176.7° | 177.6° |
| C7 | N1 | C11 | C10 | 177.7° | 177.6° |
| N1 | C7 | C6 | C1 | 83.0° | 74.5° |
| N1 | C7 | H6 | H7 | 118.6° | 120.0° |
| C7 | N1 | C8 | H9 | 63.2° | 57.6° |
| C7 | N1 | C8 | H8 | 56.5° | 62.5° |
| C7 | N1 | C11 | H15 | 57.5° | 62.5° |
| C7 | N1 | C11 | H14 | 62.1° | 57.6° |
| N1 | C8 | C9 | H9 | 120.2° | 120.0° |
| N1 | C8 | C9 | H8 | 120.2° | 120.0° |
| N1 | C8 | C9 | O2 | 5.8° | 56.8° |
| C8 | N1 | C11 | C10 | 57.2° | 58.6° |
| C8 | N1 | C7 | H6 | 15.0° | 75.7° |
| C8 | N1 | C7 | H7 | 134.1° | 44.2° |
| N1 | C8 | H9 | H8 | 119.5° | 120.1° |
| N1 | C8 | C9 | H11 | 126.1° | 63.0° |
| N1 | C8 | C9 | H10 | 114.5° | 176.8° |
| C8 | N1 | C11 | H15 | 177.3° | 61.3° |
| C8 | N1 | C11 | H14 | 63.0° | 178.6° |
| C8 | C9 | O2 | H11 | 120.3° | 119.8° |
| C8 | C9 | O2 | H10 | 120.3° | 120.0° |
| C8 | C9 | O2 | C10 | 59.9° | 58.6° |
| C9 | C8 | N1 | C11 | 51.6° | 58.6° |
| C9 | C8 | H9 | H8 | 119.5° | 120.0° |
| C8 | C9 | H11 | H10 | 119.0° | 120.2° |
| C9 | O2 | C10 | C11 | 54.2° | 58.6° |
| O2 | C9 | C8 | H9 | 114.4° | 176.8° |
| O2 | C9 | C8 | H8 | 126.0° | 63.2° |
| C9 | O2 | C10 | H13 | 174.6° | 61.3° |
| C9 | O2 | C10 | H12 | 66.2° | 178.6° |
| O2 | C9 | H11 | H10 | 119.1° | 120.1° |
| O2 | C10 | C11 | H13 | 120.4° | 119.9° |
| O2 | C10 | C11 | H12 | 120.4° | 120.0° |
| O2 | C10 | C11 | N1 | 4.2° | 56.9° |
| O2 | C10 | H13 | H12 | 118.9° | 120.0° |
| C10 | O2 | C9 | H11 | 179.8° | 61.3° |
| C10 | O2 | C9 | H10 | 60.4° | 178.6° |
| O2 | C10 | C11 | H15 | 124.4° | 63.1° |
| O2 | C10 | C11 | H14 | 115.9° | 176.8° |
| C10 | C11 | N1 | H15 | 120.2° | 120.0° |
| C10 | C11 | N1 | H14 | 120.2° | 119.9° |
| C11 | C10 | H13 | H12 | 118.9° | 120.1° |
| C10 | C11 | H15 | H14 | 119.5° | 120.1° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C1 | C6 | C7 | H6 | 156.5° | 165.5° |
| C1 | C6 | C7 | H7 | 37.4° | 45.5° |
| C6 | C1 | O1 | H1 | 0.1° | 85.1° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C11 | N1 | C7 | H6 | 109.5° | 47.9° |
| C11 | N1 | C7 | H7 | 9.6° | 167.9° |
| C11 | N1 | C8 | H9 | 171.8° | 178.6° |
| C11 | N1 | C8 | H8 | 68.5° | 61.3° |
| N1 | C11 | C10 | H13 | 116.1° | 63.1° |
| N1 | C11 | C10 | H12 | 124.6° | 176.9° |
| N1 | C11 | H15 | H14 | 119.6° | 120.1° |
| H4 | C4 | C5 | H5 | 0.8° | 0.0° |
| H4 | C4 | C3 | H3 | 0.6° | 0.2° |
| H9 | C8 | C9 | H11 | 6.0° | 57.0° |
| H9 | C8 | C9 | H10 | 125.3° | 63.2° |
| H8 | C8 | C9 | H11 | 113.7° | 177.0° |
| H8 | C8 | C9 | H10 | 5.7° | 56.8° |
| H13 | C10 | C11 | H15 | 4.1° | 177.0° |
| H13 | C10 | C11 | H14 | 123.7° | 56.9° |
| H12 | C10 | C11 | H15 | 115.2° | 56.9° |
| H12 | C10 | C11 | H14 | 4.4° | 63.2° |
| H2 | C2 | C3 | H3 | 0.5° | 0.2° |
