CYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | N | sing | 1.43Å | 1.65Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| N | C | trip | 1.14Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 111.8° | 109.4° |
| C2 | C1 | H11 | 111.3° | 109.5° |
| C2 | C1 | H12 | 111.3° | 109.5° |
| C1 | C2 | C3 | 112.6° | 109.5° |
| C1 | C2 | H21 | 111.1° | 109.5° |
| C1 | C2 | H22 | 111.0° | 109.5° |
| C6 | C1 | H11 | 111.4° | 109.5° |
| C6 | C1 | H12 | 111.4° | 109.5° |
| C1 | C6 | C5 | 111.4° | 109.5° |
| C1 | C6 | H61 | 111.5° | 109.5° |
| C1 | C6 | H62 | 111.5° | 109.5° |
| H11 | C1 | H12 | 99.0° | 109.5° |
| C3 | C2 | H21 | 111.1° | 109.4° |
| C3 | C2 | H22 | 111.1° | 109.5° |
| C2 | C3 | C4 | 114.2° | 109.5° |
| C2 | C3 | H31 | 110.5° | 109.5° |
| C2 | C3 | H32 | 110.5° | 109.5° |
| H21 | C2 | H22 | 99.2° | 109.5° |
| C4 | C3 | H31 | 110.5° | 109.4° |
| C4 | C3 | H32 | 110.5° | 109.4° |
| C3 | C4 | C5 | 112.1° | 109.4° |
| C3 | C4 | N | 100.1° | 109.5° |
| C3 | C4 | H4 | 110.5° | 109.4° |
| H31 | C3 | H32 | 99.8° | 109.4° |
| C5 | C4 | N | 97.2° | 109.5° |
| C5 | C4 | H4 | 112.8° | 109.4° |
| C4 | C5 | C6 | 113.2° | 109.5° |
| C4 | C5 | H51 | 110.9° | 109.4° |
| C4 | C5 | H52 | 110.8° | 109.4° |
| N | C4 | H4 | 123.0° | 109.5° |
| C4 | N | C | 175.4° | 180.0° |
| C6 | C5 | H51 | 110.8° | 109.5° |
| C6 | C5 | H52 | 110.9° | 109.5° |
| C5 | C6 | H61 | 111.5° | 109.4° |
| C5 | C6 | H62 | 111.5° | 109.5° |
| H51 | C5 | H52 | 99.4° | 109.4° |
| H61 | C6 | H62 | 98.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 125.3° | 120.0° |
| C2 | C1 | C6 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H12 | 117.2° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 116.9° | 120.0° |
| C1 | C2 | C3 | C4 | 48.7° | 60.0° |
| C1 | C2 | C3 | H31 | 76.5° | 180.0° |
| C1 | C2 | C3 | H32 | 174.0° | 60.0° |
| C2 | C1 | C6 | C5 | 55.6° | 60.0° |
| C2 | C1 | C6 | H61 | 69.7° | 60.0° |
| C2 | C1 | C6 | H62 | 179.2° | 180.0° |
| C6 | C1 | H11 | H12 | 117.3° | 120.0° |
| C6 | C1 | C2 | C3 | 52.8° | 60.0° |
| C6 | C1 | C2 | H21 | 178.0° | 60.0° |
| C6 | C1 | C2 | H22 | 72.5° | 180.0° |
| C1 | C6 | C5 | C4 | 54.5° | 60.0° |
| C1 | C6 | C5 | H61 | 125.3° | 120.0° |
| C1 | C6 | C5 | H62 | 125.3° | 120.0° |
| C1 | C6 | C5 | H51 | 70.7° | 60.0° |
| C1 | C6 | C5 | H52 | 179.8° | 180.0° |
| C1 | C6 | H61 | H62 | 117.4° | 120.0° |
| H11 | C1 | C2 | C3 | 178.0° | 180.0° |
| H11 | C1 | C2 | H21 | 56.7° | 60.0° |
| H11 | C1 | C2 | H22 | 52.8° | 60.0° |
| H11 | C1 | C6 | C5 | 179.2° | 180.0° |
| H11 | C1 | C6 | H61 | 55.6° | 60.0° |
| H11 | C1 | C6 | H62 | 53.9° | 60.0° |
| H12 | C1 | C2 | C3 | 72.5° | 60.0° |
| H12 | C1 | C2 | H21 | 52.8° | 180.0° |
| H12 | C1 | C2 | H22 | 162.2° | 60.0° |
| H12 | C1 | C6 | C5 | 69.7° | 60.0° |
| H12 | C1 | C6 | H61 | 165.0° | 180.0° |
| H12 | C1 | C6 | H62 | 55.6° | 60.0° |
| C3 | C2 | H21 | H22 | 117.0° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 116.3° | 120.0° |
| C2 | C3 | C4 | C5 | 46.8° | 59.9° |
| C2 | C3 | C4 | N | 149.0° | 180.0° |
| C2 | C3 | C4 | H4 | 80.0° | 60.0° |
| H21 | C2 | C3 | C4 | 174.0° | 60.0° |
| H21 | C2 | C3 | H31 | 48.8° | 60.0° |
| H21 | C2 | C3 | H32 | 60.7° | 180.0° |
| H22 | C2 | C3 | C4 | 76.5° | 180.0° |
| H22 | C2 | C3 | H31 | 158.2° | 60.0° |
| H22 | C2 | C3 | H32 | 48.7° | 60.0° |
| C4 | C3 | H31 | H32 | 116.3° | 119.9° |
| C3 | C4 | C5 | N | 104.0° | 120.0° |
| C3 | C4 | C5 | H4 | 125.5° | 119.9° |
| C3 | C4 | N | H4 | 122.6° | 120.0° |
| C3 | C4 | C5 | C6 | 49.7° | 59.9° |
| C3 | C4 | C5 | H51 | 75.6° | 60.1° |
| C3 | C4 | C5 | H52 | 175.0° | 180.0° |
| C3 | C4 | N | C | 163.4° | 120.0° |
| H31 | C3 | C4 | C5 | 78.4° | 180.0° |
| H31 | C3 | C4 | N | 23.7° | 60.0° |
| H31 | C3 | C4 | H4 | 154.8° | 60.1° |
| H32 | C3 | C4 | C5 | 172.1° | 60.1° |
| H32 | C3 | C4 | N | 85.8° | 60.0° |
| H32 | C3 | C4 | H4 | 45.3° | 180.0° |
| C5 | C4 | N | H4 | 123.3° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 116.7° | 119.9° |
| C4 | C5 | C6 | H61 | 70.7° | 60.0° |
| C4 | C5 | C6 | H62 | 179.8° | 180.0° |
| C5 | C4 | N | C | 82.5° | 120.0° |
| N | C4 | C5 | C6 | 153.7° | 180.0° |
| N | C4 | C5 | H51 | 28.5° | 60.0° |
| N | C4 | C5 | H52 | 81.0° | 60.0° |
| H4 | C4 | C5 | C6 | 75.8° | 60.0° |
| H4 | C4 | C5 | H51 | 159.0° | 180.0° |
| H4 | C4 | C5 | H52 | 49.5° | 60.1° |
| H4 | C4 | N | C | 40.8° | 0.0° |
| C6 | C5 | H51 | H52 | 116.7° | 120.0° |
| C5 | C6 | H61 | H62 | 117.4° | 120.0° |
| H51 | C5 | C6 | H61 | 164.0° | 180.0° |
| H51 | C5 | C6 | H62 | 54.5° | 60.0° |
| H52 | C5 | C6 | H61 | 54.6° | 60.0° |
| H52 | C5 | C6 | H62 | 54.9° | 60.0° |
