C6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C | C5 | sing | 1.53Å | 1.52Å | |
| C3 | N | sing | 1.46Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C6 | N | sing | 1.47Å | 1.44Å | |
| C6 | C7 | sing | 1.51Å | 1.45Å | |
| N | C12 | sing | 1.34Å | 1.33Å | |
| C12 | O | doub | 1.22Å | 1.28Å | |
| C12 | C11 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.36Å | |
| C9 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | F | sing | 1.35Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 112.7° | 109.5° |
| C1 | C2 | C3 | 109.8° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C | C5 | 111.8° | 109.4° |
| C | C1 | H1 | 108.7° | 109.5° |
| C | C1 | H2 | 108.7° | 109.4° |
| C1 | C | H15 | 108.9° | 109.5° |
| C1 | C | H16 | 108.9° | 109.5° |
| C2 | C3 | N | 117.6° | 109.5° |
| C2 | C3 | C4 | 105.7° | 109.4° |
| C3 | C2 | H3 | 109.4° | 109.4° |
| C3 | C2 | H4 | 109.4° | 109.5° |
| C2 | C3 | H5 | 108.2° | 109.5° |
| C | C5 | C4 | 111.7° | 109.5° |
| C | C5 | H8 | 108.9° | 109.5° |
| C | C5 | H9 | 108.9° | 109.4° |
| C5 | C | H15 | 108.9° | 109.5° |
| C5 | C | H16 | 108.9° | 109.5° |
| N | C3 | C4 | 108.5° | 109.5° |
| C3 | N | C6 | 110.4° | 125.6° |
| C3 | N | C12 | 136.9° | 125.6° |
| N | C3 | H5 | 108.4° | 109.5° |
| C3 | C4 | C5 | 110.9° | 109.5° |
| C4 | C3 | H5 | 108.2° | 109.5° |
| C3 | C4 | H6 | 109.1° | 109.5° |
| C3 | C4 | H7 | 109.1° | 109.5° |
| C5 | C4 | H6 | 109.1° | 109.5° |
| C5 | C4 | H7 | 109.1° | 109.5° |
| C4 | C5 | H8 | 108.9° | 109.5° |
| C4 | C5 | H9 | 108.9° | 109.5° |
| N | C6 | C7 | 100.3° | 106.2° |
| C6 | N | C12 | 112.6° | 108.8° |
| N | C6 | H10 | 111.7° | 110.1° |
| N | C6 | H11 | 111.7° | 110.1° |
| C6 | C7 | C8 | 123.4° | 134.3° |
| C6 | C7 | C11 | 115.7° | 106.4° |
| C7 | C6 | H10 | 111.7° | 110.1° |
| C7 | C6 | H11 | 111.7° | 110.1° |
| N | C12 | O | 126.7° | 124.8° |
| N | C12 | C11 | 110.0° | 110.4° |
| O | C12 | C11 | 123.2° | 124.8° |
| C12 | C11 | C7 | 101.4° | 108.2° |
| C12 | C11 | C10 | 138.5° | 133.1° |
| C8 | C7 | C11 | 120.8° | 119.3° |
| C7 | C8 | C9 | 117.8° | 119.0° |
| C7 | C8 | H12 | 121.1° | 120.4° |
| C7 | C11 | C10 | 120.1° | 118.7° |
| C8 | C9 | N1 | 119.0° | 119.5° |
| C8 | C9 | N2 | 120.4° | 120.9° |
| C9 | C8 | H12 | 121.1° | 120.5° |
| C11 | C10 | N2 | 118.6° | 120.3° |
| C11 | C10 | F | 121.8° | 119.9° |
| N1 | C9 | N2 | 120.6° | 119.6° |
| C9 | N1 | H13 | 109.5° | 120.0° |
| C9 | N1 | H14 | 109.5° | 120.0° |
| C9 | N2 | C10 | 122.2° | 121.9° |
| N2 | C10 | F | 119.6° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 110.1° |
| H13 | N1 | H14 | 109.4° | 120.0° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H1 | 120.5° | 120.1° |
| C2 | C1 | C | H2 | 120.5° | 120.0° |
| C1 | C2 | C3 | H3 | 120.1° | 120.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C2 | C1 | C | C5 | 47.8° | 60.0° |
| C1 | C2 | C3 | N | 174.9° | 180.0° |
| C1 | C2 | C3 | C4 | 63.9° | 60.0° |
| C2 | C1 | H1 | H2 | 118.5° | 120.0° |
| C1 | C2 | H3 | H4 | 119.8° | 120.0° |
| C1 | C2 | C3 | H5 | 51.8° | 60.0° |
| C2 | C1 | C | H15 | 72.6° | 60.0° |
| C2 | C1 | C | H16 | 168.2° | 180.0° |
| C | C1 | C2 | C3 | 57.0° | 60.0° |
| C1 | C | C5 | H15 | 120.3° | 120.0° |
| C1 | C | C5 | H16 | 120.3° | 120.0° |
| C1 | C | C5 | C4 | 48.0° | 60.0° |
| C | C1 | H1 | H2 | 118.5° | 119.9° |
| C | C1 | C2 | H3 | 177.1° | 180.0° |
| C | C1 | C2 | H4 | 63.1° | 60.0° |
| C1 | C | C5 | H8 | 168.3° | 60.0° |
| C1 | C | C5 | H9 | 72.4° | 180.0° |
| C1 | C | H15 | H16 | 118.9° | 120.0° |
| C2 | C3 | N | C4 | 119.8° | 120.0° |
| C2 | C3 | N | H5 | 123.0° | 120.0° |
| C2 | C3 | C4 | H5 | 115.7° | 119.9° |
| C2 | C3 | C4 | C5 | 65.4° | 60.0° |
| C2 | C3 | N | C6 | 122.2° | 120.1° |
| C2 | C3 | N | C12 | 63.0° | 60.0° |
| C3 | C2 | C1 | H1 | 177.5° | 180.0° |
| C3 | C2 | C1 | H2 | 63.5° | 59.9° |
| C3 | C2 | H3 | H4 | 119.8° | 119.9° |
| C2 | C3 | C4 | H6 | 174.4° | 180.0° |
| C2 | C3 | C4 | H7 | 54.8° | 60.1° |
| C | C5 | C4 | C3 | 58.4° | 60.0° |
| C | C5 | C4 | H8 | 120.3° | 120.0° |
| C | C5 | C4 | H9 | 120.3° | 120.0° |
| C5 | C | C1 | H1 | 168.3° | 180.0° |
| C5 | C | C1 | H2 | 72.7° | 60.0° |
| C | C5 | C4 | H6 | 178.6° | 180.0° |
| C | C5 | C4 | H7 | 61.8° | 60.0° |
| C | C5 | H8 | H9 | 118.9° | 119.9° |
| C5 | C | H15 | H16 | 119.0° | 120.1° |
| N | C3 | C4 | H5 | 117.4° | 120.1° |
| N | C3 | C4 | C5 | 167.6° | 180.0° |
| C3 | N | C6 | C12 | 176.2° | 180.0° |
| C3 | N | C6 | C7 | 178.0° | 180.0° |
| C3 | N | C12 | O | 4.9° | 0.1° |
| C3 | N | C12 | C11 | 176.5° | 180.0° |
| N | C3 | C2 | H3 | 54.8° | 60.0° |
| N | C3 | C2 | H4 | 65.1° | 60.0° |
| N | C3 | C4 | H6 | 47.4° | 60.0° |
| N | C3 | C4 | H7 | 72.1° | 59.9° |
| C3 | N | C6 | H10 | 59.5° | 60.8° |
| C3 | N | C6 | H11 | 63.5° | 60.8° |
| C3 | C4 | C5 | H6 | 120.2° | 120.0° |
| C3 | C4 | C5 | H7 | 120.2° | 120.0° |
| C4 | C3 | N | C6 | 118.0° | 120.0° |
| C4 | C3 | N | C12 | 56.8° | 60.0° |
| C4 | C3 | C2 | H3 | 176.0° | 180.0° |
| C4 | C3 | C2 | H4 | 56.1° | 60.0° |
| C3 | C4 | H6 | H7 | 119.3° | 120.0° |
| C3 | C4 | C5 | H8 | 178.7° | 60.0° |
| C3 | C4 | C5 | H9 | 61.9° | 180.0° |
| C5 | C4 | C3 | H5 | 50.3° | 60.0° |
| C5 | C4 | H6 | H7 | 119.4° | 120.0° |
| C4 | C5 | H8 | H9 | 119.0° | 120.1° |
| C4 | C5 | C | H15 | 72.4° | 60.0° |
| C4 | C5 | C | H16 | 168.3° | 180.0° |
| N | C6 | C7 | H10 | 118.5° | 119.2° |
| N | C6 | C7 | H11 | 118.5° | 119.2° |
| C6 | N | C12 | O | 179.7° | 180.0° |
| C6 | N | C12 | C11 | 1.7° | 0.1° |
| N | C6 | C7 | C8 | 179.4° | 180.0° |
| N | C6 | C7 | C11 | 1.3° | 0.0° |
| C6 | N | C3 | H5 | 0.8° | 0.1° |
| N | C6 | H10 | H11 | 124.3° | 121.7° |
| C7 | C6 | N | C12 | 1.8° | 0.0° |
| C6 | C7 | C11 | C12 | 0.4° | 0.0° |
| C6 | C7 | C8 | C11 | 179.2° | 180.0° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C6 | C7 | C11 | C10 | 179.9° | 180.0° |
| C7 | C6 | H10 | H11 | 124.3° | 121.6° |
| C6 | C7 | C8 | H12 | 0.4° | 0.0° |
| N | C12 | O | C11 | 178.4° | 179.9° |
| N | C12 | C11 | C7 | 0.8° | 0.1° |
| N | C12 | C11 | C10 | 178.7° | 180.0° |
| C12 | N | C3 | H5 | 174.0° | 180.0° |
| C12 | N | C6 | H10 | 116.7° | 119.2° |
| C12 | N | C6 | H11 | 120.3° | 119.2° |
| O | C12 | C11 | C7 | 179.4° | 180.0° |
| O | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C11 | C7 | C8 | 179.7° | 180.0° |
| C12 | C11 | C7 | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | N2 | 180.0° | 179.9° |
| C12 | C11 | C10 | F | 0.3° | 0.1° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C8 | C7 | C11 | C10 | 0.7° | 0.0° |
| C7 | C8 | C9 | N1 | 179.4° | 180.0° |
| C7 | C8 | C9 | N2 | 0.0° | 0.0° |
| C8 | C7 | C6 | H10 | 62.1° | 60.8° |
| C8 | C7 | C6 | H11 | 60.9° | 60.8° |
| C11 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C11 | C10 | N2 | 0.6° | 0.0° |
| C7 | C11 | C10 | F | 179.8° | 180.0° |
| C11 | C7 | C6 | H10 | 117.2° | 119.2° |
| C11 | C7 | C6 | H11 | 119.8° | 119.2° |
| C11 | C7 | C8 | H12 | 179.6° | 180.0° |
| C8 | C9 | N1 | N2 | 179.4° | 180.0° |
| C8 | C9 | N2 | C10 | 0.1° | 0.0° |
| C8 | C9 | N1 | H13 | 179.5° | 0.0° |
| C8 | C9 | N1 | H14 | 60.6° | 180.0° |
| C11 | C10 | N2 | C9 | 0.2° | 0.0° |
| C11 | C10 | N2 | F | 179.7° | 180.0° |
| N1 | C9 | N2 | C10 | 179.5° | 180.0° |
| N1 | C9 | C8 | H12 | 0.5° | 0.0° |
| C9 | N1 | H13 | H14 | 120.0° | 180.0° |
| C9 | N2 | C10 | F | 179.9° | 180.0° |
| N2 | C9 | C8 | H12 | 180.0° | 180.0° |
| N2 | C9 | N1 | H13 | 0.0° | 180.0° |
| N2 | C9 | N1 | H14 | 120.0° | 0.0° |
| H1 | C1 | C2 | H3 | 62.4° | 60.0° |
| H1 | C1 | C2 | H4 | 57.4° | 60.0° |
| H1 | C1 | C | H15 | 47.9° | 60.1° |
| H1 | C1 | C | H16 | 71.4° | 59.9° |
| H2 | C1 | C2 | H3 | 56.6° | 60.1° |
| H2 | C1 | C2 | H4 | 176.5° | 179.9° |
| H2 | C1 | C | H15 | 167.0° | 180.0° |
| H2 | C1 | C | H16 | 47.7° | 60.0° |
| H3 | C2 | C3 | H5 | 68.3° | 60.1° |
| H4 | C2 | C3 | H5 | 171.8° | 180.0° |
| H5 | C3 | C4 | H6 | 70.0° | 60.1° |
| H5 | C3 | C4 | H7 | 170.5° | 180.0° |
| H6 | C4 | C5 | H8 | 61.1° | 60.1° |
| H6 | C4 | C5 | H9 | 58.3° | 60.0° |
| H7 | C4 | C5 | H8 | 58.5° | NaN° |
| H7 | C4 | C5 | H9 | 177.8° | 59.9° |
| H8 | C5 | C | H15 | 48.0° | 180.0° |
| H8 | C5 | C | H16 | 71.3° | 60.0° |
| H9 | C5 | C | H15 | 167.3° | 60.0° |
| H9 | C5 | C | H16 | 48.0° | 60.0° |
