CYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | N3 | sing | 1.47Å | 1.45Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.09Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C6 | H6 | sing | 1.09Å | 1.05Å | |
| N1 | HN11 | sing | 1.01Å | 0.98Å | |
| N1 | HN12 | sing | 1.01Å | 0.98Å | |
| N3 | HN31 | sing | 1.01Å | 0.98Å | |
| N3 | HN32 | sing | 1.01Å | 0.98Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.97Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 110.7° | 109.5° |
| C2 | C1 | N1 | 109.4° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C1 | C2 | C3 | 110.5° | 109.5° |
| C1 | C2 | H21 | 108.8° | 109.5° |
| C1 | C2 | H22 | 111.4° | 109.5° |
| C6 | C1 | N1 | 109.6° | 109.5° |
| C6 | C1 | H1 | 108.3° | 109.5° |
| C1 | C6 | C5 | 113.9° | 109.5° |
| C1 | C6 | O6 | 109.7° | 109.5° |
| C1 | C6 | H6 | 106.8° | 109.5° |
| N1 | C1 | H1 | 109.8° | 109.4° |
| C1 | N1 | HN11 | 119.7° | 106.7° |
| C1 | N1 | HN12 | 119.8° | 106.7° |
| C3 | C2 | H21 | 108.9° | 109.5° |
| C3 | C2 | H22 | 109.2° | 109.5° |
| C2 | C3 | C4 | 112.7° | 109.5° |
| C2 | C3 | N3 | 109.0° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| H21 | C2 | H22 | 107.9° | 109.4° |
| C4 | C3 | N3 | 110.6° | 109.5° |
| C4 | C3 | H3 | 102.2° | 109.4° |
| C3 | C4 | C5 | 111.0° | 109.5° |
| C3 | C4 | O4 | 109.0° | 109.5° |
| C3 | C4 | H4 | 108.3° | 109.4° |
| N3 | C3 | H3 | 113.0° | 109.5° |
| C3 | N3 | HN31 | 119.8° | 106.7° |
| C3 | N3 | HN32 | 119.1° | 106.7° |
| C5 | C4 | O4 | 109.9° | 109.5° |
| C5 | C4 | H4 | 110.3° | 109.5° |
| C4 | C5 | C6 | 116.3° | 109.5° |
| C4 | C5 | O5 | 111.5° | 109.5° |
| C4 | C5 | H5 | 106.6° | 109.5° |
| O4 | C4 | H4 | 108.3° | 109.5° |
| C4 | O4 | HO4 | 109.0° | 106.8° |
| C6 | C5 | O5 | 110.0° | 109.5° |
| C6 | C5 | H5 | 106.3° | 109.4° |
| C5 | C6 | O6 | 109.8° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.4° |
| O5 | C5 | H5 | 105.2° | 109.5° |
| C5 | O5 | HO5 | 111.5° | 106.8° |
| O6 | C6 | H6 | 106.9° | 109.4° |
| C6 | O6 | HO6 | 112.0° | 106.9° |
| HN11 | N1 | HN12 | 107.4° | 106.6° |
| HN31 | N3 | HN32 | 107.4° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 120.8° | 120.0° |
| C2 | C1 | C6 | H1 | 119.4° | 120.0° |
| C2 | C1 | N1 | H1 | 119.5° | 120.0° |
| C1 | C2 | C3 | H21 | 119.4° | 120.0° |
| C1 | C2 | C3 | H22 | 123.0° | 120.1° |
| C1 | C2 | H21 | H22 | 121.1° | 120.0° |
| C1 | C2 | C3 | C4 | 61.2° | 60.0° |
| C1 | C2 | C3 | N3 | 175.7° | 180.0° |
| C1 | C2 | C3 | H3 | 51.8° | 60.0° |
| C2 | C1 | C6 | C5 | 49.7° | 60.0° |
| C2 | C1 | C6 | O6 | 173.2° | 180.0° |
| C2 | C1 | C6 | H6 | 71.2° | 60.0° |
| C2 | C1 | N1 | HN11 | 123.5° | 59.9° |
| C2 | C1 | N1 | HN12 | 12.8° | 53.7° |
| C6 | C1 | N1 | H1 | 118.9° | 120.0° |
| C6 | C1 | C2 | C3 | 59.3° | 60.0° |
| C6 | C1 | C2 | H21 | 178.8° | 60.0° |
| C6 | C1 | C2 | H22 | 62.4° | 180.0° |
| C1 | C6 | C5 | C4 | 41.8° | 60.0° |
| C1 | C6 | C5 | O6 | 123.5° | 120.1° |
| C1 | C6 | C5 | H6 | 119.5° | 120.0° |
| C1 | C6 | C5 | O5 | 169.8° | 180.0° |
| C1 | C6 | C5 | H5 | 76.7° | 60.0° |
| C1 | C6 | O6 | H6 | 115.5° | 120.0° |
| C6 | C1 | N1 | HN11 | 1.9° | 179.9° |
| C6 | C1 | N1 | HN12 | 134.4° | 66.3° |
| C1 | C6 | O6 | HO6 | 17.9° | 180.0° |
| N1 | C1 | C2 | C3 | 179.8° | 180.0° |
| N1 | C1 | C2 | H21 | 60.3° | 60.0° |
| N1 | C1 | C2 | H22 | 58.6° | 60.0° |
| N1 | C1 | C6 | C5 | 170.5° | 180.0° |
| N1 | C1 | C6 | O6 | 66.0° | 59.9° |
| N1 | C1 | C6 | H6 | 49.6° | 60.0° |
| C1 | N1 | HN11 | HN12 | 141.1° | 113.7° |
| H1 | C1 | C2 | C3 | 59.7° | 60.0° |
| H1 | C1 | C2 | H21 | 59.8° | 180.0° |
| H1 | C1 | C2 | H22 | 178.6° | 60.0° |
| H1 | C1 | C6 | C5 | 69.6° | 60.0° |
| H1 | C1 | C6 | O6 | 53.9° | 60.0° |
| H1 | C1 | C6 | H6 | 169.4° | 180.0° |
| H1 | C1 | N1 | HN11 | 117.0° | 60.1° |
| H1 | C1 | N1 | HN12 | 106.7° | 173.7° |
| C3 | C2 | H21 | H22 | 118.5° | 120.0° |
| C2 | C3 | C4 | N3 | 122.2° | 120.1° |
| C2 | C3 | C4 | H3 | 117.3° | 120.0° |
| C2 | C3 | N3 | H3 | 121.8° | 120.0° |
| C2 | C3 | C4 | C5 | 50.6° | 60.0° |
| C2 | C3 | C4 | O4 | 171.8° | 180.0° |
| C2 | C3 | C4 | H4 | 70.6° | 60.0° |
| C2 | C3 | N3 | HN31 | 30.0° | 59.9° |
| C2 | C3 | N3 | HN32 | 105.6° | 173.8° |
| H21 | C2 | C3 | C4 | 179.4° | 60.1° |
| H21 | C2 | C3 | N3 | 56.3° | 60.0° |
| H21 | C2 | C3 | H3 | 67.7° | 180.0° |
| H22 | C2 | C3 | C4 | 61.8° | 180.0° |
| H22 | C2 | C3 | N3 | 61.3° | 59.9° |
| H22 | C2 | C3 | H3 | 174.7° | 60.1° |
| C4 | C3 | N3 | H3 | 113.8° | 119.9° |
| C3 | C4 | C5 | O4 | 120.6° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | O4 | H4 | 117.6° | 120.0° |
| C3 | C4 | C5 | C6 | 41.2° | 59.9° |
| C3 | C4 | C5 | O5 | 168.5° | 180.0° |
| C3 | C4 | C5 | H5 | 77.2° | 60.0° |
| C4 | C3 | N3 | HN31 | 94.4° | 180.0° |
| C4 | C3 | N3 | HN32 | 130.1° | 66.1° |
| C3 | C4 | O4 | HO4 | 179.9° | 180.0° |
| N3 | C3 | C4 | C5 | 172.8° | 180.0° |
| N3 | C3 | C4 | O4 | 66.0° | 59.9° |
| N3 | C3 | C4 | H4 | 51.6° | 60.0° |
| C3 | N3 | HN31 | HN32 | 140.1° | 113.8° |
| H3 | C3 | C4 | C5 | 66.7° | 60.0° |
| H3 | C3 | C4 | O4 | 54.5° | 60.0° |
| H3 | C3 | C4 | H4 | 172.1° | 180.0° |
| H3 | C3 | N3 | HN31 | 151.7° | 60.0° |
| H3 | C3 | N3 | HN32 | 16.2° | 53.8° |
| C5 | C4 | O4 | H4 | 120.6° | 120.0° |
| C4 | C5 | C6 | O5 | 128.0° | 120.0° |
| C4 | C5 | C6 | H5 | 118.5° | 119.9° |
| C4 | C5 | O5 | H5 | 115.2° | 120.0° |
| C4 | C5 | C6 | O6 | 165.2° | 180.0° |
| C4 | C5 | C6 | H6 | 77.7° | 60.1° |
| C5 | C4 | O4 | HO4 | 58.1° | 60.0° |
| C4 | C5 | O5 | HO5 | 180.0° | 180.0° |
| O4 | C4 | C5 | C6 | 161.8° | 180.0° |
| O4 | C4 | C5 | O5 | 70.9° | 60.0° |
| O4 | C4 | C5 | H5 | 43.4° | 60.0° |
| H4 | C4 | C5 | C6 | 78.8° | 60.0° |
| H4 | C4 | C5 | O5 | 48.4° | 60.0° |
| H4 | C4 | C5 | H5 | 162.8° | 180.0° |
| H4 | C4 | O4 | HO4 | 62.4° | 60.1° |
| C6 | C5 | O5 | H5 | 114.2° | 120.0° |
| C5 | C6 | O6 | H6 | 118.6° | 119.9° |
| C6 | C5 | O5 | HO5 | 49.4° | 59.9° |
| C5 | C6 | O6 | HO6 | 108.0° | 59.9° |
| O5 | C5 | C6 | O6 | 66.7° | 60.0° |
| O5 | C5 | C6 | H6 | 50.3° | 60.0° |
| H5 | C5 | C6 | O6 | 46.7° | 60.1° |
| H5 | C5 | C6 | H6 | 163.8° | 180.0° |
| H5 | C5 | O5 | HO5 | 64.8° | 60.0° |
| H6 | C6 | O6 | HO6 | 133.4° | 60.0° |
