RUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.39Å | 1.39Å | |
| N4 | C7 | sing | 1.39Å | 1.36Å | |
| C6 | C7 | sing | 1.47Å | 1.44Å | Aromatic |
| C6 | N3 | doub | 1.30Å | 1.30Å | Aromatic |
| C7 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| N3 | O1 | sing | 1.42Å | 1.39Å | Aromatic |
| N2 | O1 | sing | 1.42Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.8° | 109.3° |
| C2 | C1 | C5 | 111.2° | 109.2° |
| C2 | C1 | H5 | 109.1° | 109.6° |
| C2 | C1 | H6 | 109.0° | 109.5° |
| C1 | C2 | H7 | 108.9° | 109.6° |
| C1 | C2 | H8 | 108.9° | 109.5° |
| C2 | C3 | N1 | 111.2° | 109.5° |
| C3 | C2 | H7 | 108.9° | 109.5° |
| C3 | C2 | H8 | 108.9° | 109.5° |
| C2 | C3 | H9 | 109.0° | 109.4° |
| C2 | C3 | H10 | 109.1° | 109.5° |
| C1 | C5 | C4 | 111.3° | 109.3° |
| C1 | C5 | H3 | 109.0° | 109.5° |
| C1 | C5 | H4 | 109.0° | 109.5° |
| C5 | C1 | H5 | 109.0° | 109.5° |
| C5 | C1 | H6 | 109.1° | 109.5° |
| C3 | N1 | C4 | 114.5° | 111.2° |
| C3 | N1 | C6 | 124.8° | 111.0° |
| N1 | C3 | H9 | 109.1° | 109.5° |
| N1 | C3 | H10 | 109.0° | 109.5° |
| C5 | C4 | N1 | 111.4° | 109.5° |
| C5 | C4 | H1 | 109.0° | 109.4° |
| C5 | C4 | H2 | 109.0° | 109.4° |
| C4 | C5 | H3 | 109.0° | 109.5° |
| C4 | C5 | H4 | 109.0° | 109.5° |
| C4 | N1 | C6 | 120.7° | 111.0° |
| N1 | C4 | H1 | 109.0° | 109.5° |
| N1 | C4 | H2 | 109.0° | 109.5° |
| N1 | C6 | C7 | 127.9° | 125.8° |
| N1 | C6 | N3 | 124.1° | 125.8° |
| N4 | C7 | C6 | 127.9° | 125.9° |
| N4 | C7 | N2 | 123.2° | 125.9° |
| C7 | N4 | H11 | 109.5° | 120.0° |
| C7 | N4 | H12 | 109.5° | 120.0° |
| C7 | C6 | N3 | 108.0° | 108.3° |
| C6 | C7 | N2 | 108.9° | 108.3° |
| C6 | N3 | O1 | 106.6° | 107.9° |
| C7 | N2 | O1 | 106.4° | 107.9° |
| N3 | O1 | N2 | 110.0° | 107.6° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | N4 | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H7 | 120.4° | 120.0° |
| C1 | C2 | C3 | H8 | 120.4° | 120.0° |
| C2 | C1 | C5 | H5 | 120.3° | 120.0° |
| C2 | C1 | C5 | H6 | 120.3° | 119.9° |
| C1 | C2 | C3 | N1 | 61.1° | 59.2° |
| C2 | C1 | C5 | C4 | 38.1° | 57.6° |
| C2 | C1 | C5 | H3 | 82.2° | 177.6° |
| C2 | C1 | C5 | H4 | 158.4° | 62.3° |
| C2 | C1 | H5 | H6 | 119.2° | 120.2° |
| C1 | C2 | H7 | H8 | 118.9° | 120.1° |
| C1 | C2 | C3 | H9 | 178.6° | 179.2° |
| C1 | C2 | C3 | H10 | 59.1° | 60.8° |
| C3 | C2 | C1 | C5 | 20.4° | 57.7° |
| C2 | C3 | N1 | H9 | 120.3° | 120.0° |
| C2 | C3 | N1 | H10 | 120.3° | 120.0° |
| C2 | C3 | N1 | C4 | 38.2° | 61.7° |
| C2 | C3 | N1 | C6 | 142.1° | 174.2° |
| C3 | C2 | C1 | H5 | 99.9° | 62.3° |
| C3 | C2 | C1 | H6 | 140.7° | 177.6° |
| C3 | C2 | H7 | H8 | 118.9° | 120.0° |
| C2 | C3 | H9 | H10 | 119.2° | 120.0° |
| C1 | C5 | C4 | H3 | 120.3° | 120.0° |
| C1 | C5 | C4 | H4 | 120.3° | 120.0° |
| C1 | C5 | C4 | N1 | 61.8° | 59.2° |
| C1 | C5 | C4 | H1 | 177.9° | 60.9° |
| C1 | C5 | C4 | H2 | 58.5° | 179.2° |
| C1 | C5 | H3 | H4 | 119.2° | 120.1° |
| C5 | C1 | H5 | H6 | 119.2° | 120.1° |
| C5 | C1 | C2 | H7 | 100.0° | 177.6° |
| C5 | C1 | C2 | H8 | 140.7° | 62.3° |
| C3 | N1 | C4 | C5 | 21.1° | 61.7° |
| C3 | N1 | C4 | C6 | 179.7° | 124.1° |
| C3 | N1 | C6 | C7 | 16.9° | 55.8° |
| C3 | N1 | C6 | N3 | 163.7° | 124.2° |
| C3 | N1 | C4 | H1 | 141.3° | 58.3° |
| C3 | N1 | C4 | H2 | 99.2° | 178.3° |
| N1 | C3 | C2 | H7 | 59.3° | 179.2° |
| N1 | C3 | C2 | H8 | 178.5° | 60.8° |
| N1 | C3 | H9 | H10 | 119.2° | 120.0° |
| C5 | C4 | N1 | H1 | 120.3° | 120.0° |
| C5 | C4 | N1 | H2 | 120.3° | 120.0° |
| C5 | C4 | N1 | C6 | 158.6° | 174.2° |
| C5 | C4 | H1 | H2 | 119.1° | 119.9° |
| C4 | C5 | H3 | H4 | 119.2° | 120.0° |
| C4 | C5 | C1 | H5 | 158.4° | 62.3° |
| C4 | C5 | C1 | H6 | 82.1° | 177.6° |
| C4 | N1 | C6 | C7 | 162.8° | 180.0° |
| C4 | N1 | C6 | N3 | 16.6° | 0.0° |
| N1 | C4 | H1 | H2 | 119.1° | 120.0° |
| N1 | C4 | C5 | H3 | 58.5° | 179.2° |
| N1 | C4 | C5 | H4 | 177.9° | 60.8° |
| C4 | N1 | C3 | H9 | 158.5° | 178.3° |
| C4 | N1 | C3 | H10 | 82.0° | 58.3° |
| N1 | C6 | C7 | N4 | 0.6° | 0.0° |
| N1 | C6 | C7 | N3 | 179.4° | 180.0° |
| N1 | C6 | C7 | N2 | 179.6° | 180.0° |
| N1 | C6 | N3 | O1 | 179.6° | 180.0° |
| C6 | N1 | C4 | H1 | 38.4° | 65.8° |
| C6 | N1 | C4 | H2 | 81.1° | 54.2° |
| C6 | N1 | C3 | H9 | 21.8° | 54.2° |
| C6 | N1 | C3 | H10 | 97.7° | 65.8° |
| N4 | C7 | C6 | N2 | 179.8° | 180.0° |
| N4 | C7 | C6 | N3 | 180.0° | 180.0° |
| N4 | C7 | N2 | O1 | 179.9° | 179.9° |
| C7 | N4 | H11 | H12 | 120.0° | 179.9° |
| C7 | C6 | N3 | O1 | 0.2° | 0.0° |
| C6 | C7 | N2 | O1 | 0.1° | 0.0° |
| C6 | C7 | N4 | H11 | 179.8° | 0.1° |
| C6 | C7 | N4 | H12 | 59.8° | 180.0° |
| N3 | C6 | C7 | N2 | 0.2° | 0.0° |
| C6 | N3 | O1 | N2 | 0.1° | 0.0° |
| C7 | N2 | O1 | N3 | 0.0° | 0.0° |
| N2 | C7 | N4 | H11 | 0.0° | 180.0° |
| N2 | C7 | N4 | H12 | 120.0° | 0.1° |
| H1 | C4 | C5 | H3 | 61.8° | 59.1° |
| H1 | C4 | C5 | H4 | 57.6° | 179.1° |
| H2 | C4 | C5 | H3 | 178.7° | 60.8° |
| H2 | C4 | C5 | H4 | 61.8° | 59.2° |
| H3 | C5 | C1 | H5 | 38.1° | 57.7° |
| H3 | C5 | C1 | H6 | 157.6° | 62.4° |
| H4 | C5 | C1 | H5 | 81.3° | 177.8° |
| H4 | C5 | C1 | H6 | 38.1° | 57.7° |
| H5 | C1 | C2 | H7 | 139.8° | 57.7° |
| H5 | C1 | C2 | H8 | 20.5° | 177.8° |
| H6 | C1 | C2 | H7 | 20.3° | 62.5° |
| H6 | C1 | C2 | H8 | 99.0° | 57.6° |
| H7 | C2 | C3 | H9 | 61.0° | 60.8° |
| H7 | C2 | C3 | H10 | 179.5° | 59.1° |
| H8 | C2 | C3 | H9 | 58.2° | 59.2° |
| H8 | C2 | C3 | H10 | 61.2° | 179.2° |
