OYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C11 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| F1 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| C3 | S1 | sing | 1.81Å | 1.81Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| S1 | H14 | sing | 1.35Å | 1.30Å | |
| C9 | O2 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | N1 | 121.5° | 120.0° |
| O1 | C4 | C5 | 119.1° | 120.0° |
| C1 | N1 | C4 | 118.9° | 120.0° |
| C1 | N1 | C2 | 116.0° | 120.0° |
| N1 | C1 | H10 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.4° | 109.4° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C4 | C5 | 119.4° | 119.9° |
| C4 | N1 | C2 | 125.0° | 119.9° |
| C4 | C5 | C11 | 123.0° | 120.0° |
| C4 | C5 | C6 | 117.9° | 119.9° |
| N1 | C2 | C3 | 113.7° | 109.5° |
| N1 | C2 | H1 | 108.4° | 109.5° |
| N1 | C2 | H2 | 108.4° | 109.5° |
| C5 | C11 | C10 | 118.7° | 120.0° |
| C11 | C5 | C6 | 119.1° | 120.2° |
| C5 | C11 | H13 | 120.6° | 120.0° |
| C11 | C10 | F1 | 118.8° | 120.1° |
| C11 | C10 | C8 | 122.9° | 119.8° |
| C10 | C11 | H13 | 120.6° | 120.0° |
| C5 | C6 | C7 | 121.1° | 120.1° |
| C5 | C6 | H9 | 119.5° | 120.0° |
| F1 | C10 | C8 | 118.2° | 120.1° |
| C10 | C8 | C7 | 117.7° | 119.9° |
| C10 | C8 | C9 | 120.4° | 120.0° |
| C2 | C3 | S1 | 114.0° | 109.5° |
| C3 | C2 | H1 | 108.4° | 109.4° |
| C3 | C2 | H2 | 108.4° | 109.4° |
| C2 | C3 | H6 | 108.3° | 109.4° |
| C2 | C3 | H7 | 108.3° | 109.5° |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C6 | C7 | H8 | 119.8° | 120.0° |
| C7 | C6 | H9 | 119.5° | 119.9° |
| C7 | C8 | C9 | 121.9° | 120.1° |
| C8 | C7 | H8 | 119.8° | 120.0° |
| C8 | C9 | H3 | 123.2° | 119.9° |
| C8 | C9 | O2 | 113.7° | 120.0° |
| S1 | C3 | H6 | 108.3° | 109.5° |
| S1 | C3 | H7 | 108.3° | 109.5° |
| C3 | S1 | H14 | 102.0° | 103.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C9 | O2 | 123.2° | 120.0° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | N1 | C1 | 2.8° | 174.7° |
| O1 | C4 | N1 | C5 | 178.9° | 180.0° |
| O1 | C4 | N1 | C2 | 175.6° | 5.3° |
| O1 | C4 | C5 | C11 | 116.2° | 149.2° |
| O1 | C4 | C5 | C6 | 62.1° | 30.8° |
| C1 | N1 | C4 | C2 | 178.5° | 180.0° |
| C1 | N1 | C4 | C5 | 178.3° | 5.3° |
| C1 | N1 | C2 | C3 | 74.5° | 90.0° |
| C1 | N1 | C2 | H1 | 46.1° | 150.0° |
| C1 | N1 | C2 | H2 | 164.9° | 30.0° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H12 | 120.0° | 120.1° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| N1 | C4 | C5 | C11 | 64.9° | 30.7° |
| N1 | C4 | C5 | C6 | 116.8° | 149.2° |
| C4 | N1 | C2 | C3 | 104.0° | 90.0° |
| C4 | N1 | C2 | H1 | 135.4° | 30.0° |
| C4 | N1 | C2 | H2 | 16.6° | 150.0° |
| C4 | N1 | C1 | H10 | 180.0° | 92.0° |
| C4 | N1 | C1 | H11 | 60.0° | 147.9° |
| C4 | N1 | C1 | H12 | 60.0° | 28.0° |
| C5 | C4 | N1 | C2 | 3.3° | 174.6° |
| C4 | C5 | C11 | C6 | 178.3° | 180.0° |
| C4 | C5 | C11 | C10 | 179.5° | 180.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | H9 | 0.3° | 0.1° |
| C4 | C5 | C11 | H13 | 0.5° | 0.0° |
| N1 | C2 | C3 | H1 | 120.6° | 120.1° |
| N1 | C2 | C3 | H2 | 120.6° | 120.0° |
| N1 | C2 | C3 | S1 | 75.3° | 180.0° |
| N1 | C2 | H1 | H2 | 118.1° | 120.0° |
| N1 | C2 | C3 | H6 | 45.3° | 60.0° |
| N1 | C2 | C3 | H7 | 164.0° | 59.9° |
| C2 | N1 | C1 | H10 | 1.4° | 87.9° |
| C2 | N1 | C1 | H11 | 118.6° | 32.1° |
| C2 | N1 | C1 | H12 | 121.4° | 152.0° |
| C5 | C11 | C10 | H13 | 180.0° | 180.0° |
| C5 | C11 | C10 | F1 | 179.3° | 179.7° |
| C5 | C11 | C10 | C8 | 0.1° | 0.1° |
| C11 | C5 | C6 | C7 | 1.9° | 0.1° |
| C11 | C5 | C6 | H9 | 178.0° | 180.0° |
| C10 | C11 | C5 | C6 | 1.3° | 0.1° |
| C11 | C10 | F1 | C8 | 179.3° | 179.6° |
| C11 | C10 | C8 | C7 | 0.7° | 0.1° |
| C11 | C10 | C8 | C9 | 179.9° | 180.0° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.2° | 0.1° |
| C5 | C6 | C7 | H8 | 178.8° | 180.0° |
| C6 | C5 | C11 | H13 | 178.8° | 179.9° |
| F1 | C10 | C8 | C7 | 180.0° | 179.7° |
| F1 | C10 | C8 | C9 | 0.7° | 0.4° |
| F1 | C10 | C11 | H13 | 0.6° | 0.3° |
| C10 | C8 | C7 | C6 | 0.1° | 0.1° |
| C10 | C8 | C7 | C9 | 179.3° | 179.9° |
| C10 | C8 | C9 | H3 | 10.2° | 180.0° |
| C10 | C8 | C7 | H8 | 179.9° | 180.0° |
| C8 | C10 | C11 | H13 | 179.9° | 180.0° |
| C10 | C8 | C9 | O2 | 169.8° | 0.1° |
| C2 | C3 | S1 | H6 | 120.7° | 120.0° |
| C2 | C3 | S1 | H7 | 120.7° | 120.0° |
| C3 | C2 | H1 | H2 | 118.1° | 119.9° |
| C2 | C3 | H6 | H7 | 117.9° | 119.9° |
| C2 | C3 | S1 | H14 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.4° | 180.0° |
| C7 | C8 | C9 | H3 | 169.1° | 0.1° |
| C8 | C7 | C6 | H9 | 178.7° | 180.0° |
| C7 | C8 | C9 | O2 | 10.9° | 180.0° |
| C8 | C9 | H3 | O2 | 180.0° | 179.9° |
| C9 | C8 | C7 | H8 | 0.5° | 0.1° |
| S1 | C3 | C2 | H1 | 164.0° | 59.9° |
| S1 | C3 | C2 | H2 | 45.3° | 60.0° |
| S1 | C3 | H6 | H7 | 117.9° | 120.0° |
| H1 | C2 | C3 | H6 | 75.3° | 60.1° |
| H1 | C2 | C3 | H7 | 43.4° | 180.0° |
| H2 | C2 | C3 | H6 | 165.9° | 180.0° |
| H2 | C2 | C3 | H7 | 75.4° | 60.1° |
| H6 | C3 | S1 | H14 | 59.3° | 60.0° |
| H7 | C3 | S1 | H14 | 59.3° | 60.0° |
| H8 | C7 | C6 | H9 | 1.2° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
