YGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.26Å | |
| C1 | O1 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | S1 | sing | 1.81Å | 1.60Å | |
| S1 | C3 | sing | 1.76Å | 1.79Å | |
| C5 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| C5 | N4 | doub | 1.30Å | 1.32Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | C4 | sing | 1.38Å | 1.33Å | Aromatic |
| N4 | C6 | sing | 1.35Å | 1.32Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.34Å | Aromatic |
| C4 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | S2 | sing | 1.76Å | 1.68Å | Aromatic |
| C7 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| S2 | C8 | sing | 1.75Å | 1.68Å | Aromatic |
| C9 | C8 | doub | 1.32Å | 1.41Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.51Å | 1.53Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 119.4° | 120.0° |
| O2 | C1 | C2 | 123.2° | 120.0° |
| O1 | C1 | C2 | 117.3° | 120.0° |
| C1 | O1 | H1 | 109.5° | 116.9° |
| C1 | C2 | S1 | 115.8° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C1 | C2 | H3 | 107.9° | 109.5° |
| C2 | S1 | C3 | 111.8° | 103.0° |
| S1 | C2 | H2 | 107.9° | 109.5° |
| S1 | C2 | H3 | 107.8° | 109.5° |
| S1 | C3 | N1 | 123.3° | 126.4° |
| S1 | C3 | N3 | 126.8° | 126.4° |
| N1 | C5 | N4 | 119.9° | 122.0° |
| C5 | N1 | C3 | 132.2° | 134.7° |
| C5 | N1 | C4 | 121.9° | 119.8° |
| N1 | C5 | H4 | 120.0° | 119.0° |
| C5 | N4 | C6 | 121.9° | 123.1° |
| N4 | C5 | H4 | 120.1° | 119.0° |
| N1 | C3 | N3 | 109.8° | 107.2° |
| C3 | N1 | C4 | 105.9° | 105.5° |
| C3 | N3 | N2 | 107.9° | 110.3° |
| N1 | C4 | N2 | 109.3° | 107.4° |
| N1 | C4 | C7 | 119.0° | 118.2° |
| N4 | C6 | C7 | 120.1° | 120.0° |
| N4 | C6 | S2 | 133.4° | 130.8° |
| N3 | N2 | C4 | 107.1° | 109.6° |
| N2 | C4 | C7 | 131.6° | 134.4° |
| C4 | C7 | C6 | 117.1° | 116.9° |
| C4 | C7 | C9 | 128.6° | 130.2° |
| C7 | C6 | S2 | 106.4° | 109.3° |
| C6 | C7 | C9 | 114.3° | 112.9° |
| C6 | S2 | C8 | 99.8° | 91.5° |
| C7 | C9 | C8 | 113.6° | 115.7° |
| C7 | C9 | C11 | 122.1° | 122.1° |
| S2 | C8 | C9 | 105.9° | 110.7° |
| S2 | C8 | C10 | 125.6° | 124.7° |
| C8 | C9 | C11 | 124.4° | 122.2° |
| C9 | C8 | C10 | 128.5° | 124.7° |
| C9 | C11 | H8 | 109.5° | 109.4° |
| C9 | C11 | H9 | 109.5° | 109.5° |
| C9 | C11 | H10 | 109.5° | 109.5° |
| C8 | C10 | H5 | 109.5° | 109.5° |
| C8 | C10 | H6 | 109.5° | 109.5° |
| C8 | C10 | H7 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 179.4° | 179.6° |
| O2 | C1 | C2 | S1 | 110.4° | 0.3° |
| O2 | C1 | O1 | H1 | 0.0° | 0.3° |
| O2 | C1 | C2 | H2 | 10.5° | 120.3° |
| O2 | C1 | C2 | H3 | 128.7° | 119.7° |
| O1 | C1 | C2 | S1 | 69.0° | 180.0° |
| O1 | C1 | C2 | H2 | 170.1° | 60.0° |
| O1 | C1 | C2 | H3 | 51.9° | 60.0° |
| C1 | C2 | S1 | H2 | 120.9° | 120.0° |
| C1 | C2 | S1 | H3 | 120.9° | 120.0° |
| C1 | C2 | S1 | C3 | 3.9° | 180.0° |
| C2 | C1 | O1 | H1 | 179.4° | 180.0° |
| C1 | C2 | H2 | H3 | 117.1° | 120.0° |
| C2 | S1 | C3 | N1 | 89.6° | 180.0° |
| C2 | S1 | C3 | N3 | 86.3° | 0.0° |
| S1 | C2 | H2 | H3 | 117.1° | 120.0° |
| S1 | C3 | N1 | C5 | 2.2° | 0.3° |
| S1 | C3 | N1 | N3 | 176.5° | 180.0° |
| S1 | C3 | N1 | C4 | 177.7° | 180.0° |
| S1 | C3 | N3 | N2 | 177.9° | 180.0° |
| C3 | S1 | C2 | H2 | 117.0° | 60.0° |
| C3 | S1 | C2 | H3 | 124.8° | 60.0° |
| N1 | C5 | N4 | H4 | 180.0° | 179.9° |
| C5 | N1 | C3 | C4 | 179.9° | 179.7° |
| C5 | N1 | C3 | N3 | 178.7° | 179.7° |
| N1 | C5 | N4 | C6 | 0.3° | 0.4° |
| C5 | N1 | C4 | N2 | 179.6° | 179.8° |
| C5 | N1 | C4 | C7 | 0.3° | 0.2° |
| N4 | C5 | N1 | C3 | 179.9° | 179.7° |
| N4 | C5 | N1 | C4 | 0.2° | 0.0° |
| C5 | N4 | C6 | C7 | 0.6° | 0.6° |
| C5 | N4 | C6 | S2 | 179.1° | 180.0° |
| N1 | C3 | N3 | N2 | 1.6° | 0.0° |
| C3 | N1 | C4 | N2 | 0.3° | 0.0° |
| C3 | N1 | C4 | C7 | 179.8° | 180.0° |
| C3 | N1 | C5 | H4 | 0.1° | 0.3° |
| N3 | C3 | N1 | C4 | 1.2° | 0.0° |
| C3 | N3 | N2 | C4 | 1.3° | 0.0° |
| N1 | C4 | N2 | N3 | 0.6° | 0.0° |
| N1 | C4 | N2 | C7 | 179.9° | 179.9° |
| N1 | C4 | C7 | C6 | 0.0° | 0.0° |
| N1 | C4 | C7 | C9 | 179.9° | 180.0° |
| C4 | N1 | C5 | H4 | 179.8° | 180.0° |
| N4 | C6 | C7 | C4 | 0.5° | 0.4° |
| N4 | C6 | C7 | S2 | 178.9° | 179.5° |
| N4 | C6 | C7 | C9 | 179.4° | 179.6° |
| N4 | C6 | S2 | C8 | 179.4° | 179.6° |
| C6 | N4 | C5 | H4 | 179.7° | 179.6° |
| N3 | N2 | C4 | C7 | 179.3° | 179.9° |
| N2 | C4 | C7 | C6 | 179.9° | 180.0° |
| N2 | C4 | C7 | C9 | 0.0° | 0.1° |
| C4 | C7 | C6 | C9 | 179.9° | 180.0° |
| C4 | C7 | C6 | S2 | 179.4° | 179.9° |
| C4 | C7 | C9 | C8 | 179.9° | 180.0° |
| C4 | C7 | C9 | C11 | 0.5° | 0.0° |
| C7 | C6 | S2 | C8 | 0.8° | 0.2° |
| C6 | C7 | C9 | C8 | 0.0° | 0.0° |
| C6 | C7 | C9 | C11 | 179.6° | 179.9° |
| S2 | C6 | C7 | C9 | 0.5° | 0.1° |
| C6 | S2 | C8 | C9 | 0.8° | 0.2° |
| C6 | S2 | C8 | C10 | 179.2° | 180.0° |
| C7 | C9 | C8 | S2 | 0.6° | 0.1° |
| C7 | C9 | C8 | C11 | 179.5° | 180.0° |
| C7 | C9 | C8 | C10 | 179.5° | 179.9° |
| C7 | C9 | C11 | H8 | 89.8° | 90.0° |
| C7 | C9 | C11 | H9 | 150.3° | 150.0° |
| C7 | C9 | C11 | H10 | 30.3° | 30.0° |
| S2 | C8 | C9 | C10 | 179.9° | 179.8° |
| S2 | C8 | C9 | C11 | 179.9° | 179.9° |
| S2 | C8 | C10 | H5 | 0.0° | 89.9° |
| S2 | C8 | C10 | H6 | 120.0° | 30.2° |
| S2 | C8 | C10 | H7 | 120.0° | 150.2° |
| C9 | C8 | C10 | H5 | 179.9° | 89.9° |
| C9 | C8 | C10 | H6 | 59.9° | 150.0° |
| C9 | C8 | C10 | H7 | 60.1° | 30.0° |
| C8 | C9 | C11 | H8 | 89.7° | 90.1° |
| C8 | C9 | C11 | H9 | 30.3° | 30.0° |
| C8 | C9 | C11 | H10 | 150.3° | 149.9° |
| C11 | C9 | C8 | C10 | 0.0° | 0.1° |
| C9 | C11 | H8 | H9 | 120.0° | 120.0° |
| C9 | C11 | H8 | H10 | 120.0° | 120.0° |
| C9 | C11 | H9 | H10 | 120.0° | 120.0° |
| C8 | C10 | H5 | H6 | 120.0° | 120.1° |
| C8 | C10 | H5 | H7 | 120.0° | 119.9° |
| C8 | C10 | H6 | H7 | 120.0° | 120.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
