9BY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C11 | sing | 1.76Å | 1.70Å | Aromatic |
| S1 | C12 | sing | 1.71Å | 1.73Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C12 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.39Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.47Å | |
| N1 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| N2 | C8 | sing | 1.46Å | 1.46Å | |
| N2 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C9 | doub | 1.21Å | 1.31Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.34Å | 1.22Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | S1 | C12 | 88.0° | 90.5° |
| S1 | C11 | C10 | 111.6° | 107.9° |
| S1 | C11 | H8 | 124.2° | 126.1° |
| S1 | C12 | N3 | 116.4° | 110.6° |
| S1 | C12 | H9 | 121.8° | 124.7° |
| C11 | C10 | N3 | 114.5° | 113.9° |
| C11 | C10 | C7 | 121.6° | 123.1° |
| C10 | C11 | H8 | 124.2° | 126.0° |
| C12 | N3 | C10 | 109.5° | 117.2° |
| N3 | C12 | H9 | 121.8° | 124.7° |
| N3 | C10 | C7 | 123.9° | 123.0° |
| C10 | C7 | N1 | 118.9° | 125.1° |
| C10 | C7 | N2 | 127.9° | 125.1° |
| C7 | N1 | C5 | 104.7° | 109.6° |
| N1 | C7 | N2 | 113.2° | 109.8° |
| N1 | C5 | C6 | 129.7° | 133.4° |
| N1 | C5 | C4 | 110.6° | 107.2° |
| C7 | N2 | C8 | 128.7° | 126.4° |
| C7 | N2 | C4 | 106.0° | 107.2° |
| C6 | C5 | C4 | 119.7° | 119.5° |
| C5 | C6 | C1 | 118.5° | 119.8° |
| C5 | C6 | H1 | 120.7° | 120.1° |
| C5 | C4 | N2 | 105.5° | 106.2° |
| C5 | C4 | C3 | 122.2° | 119.9° |
| C8 | N2 | C4 | 125.2° | 126.4° |
| N2 | C8 | C9 | 114.1° | 109.4° |
| N2 | C8 | H2 | 108.3° | 109.5° |
| N2 | C8 | H3 | 108.3° | 109.5° |
| N2 | C4 | C3 | 132.3° | 133.9° |
| C6 | C1 | C2 | 121.0° | 120.5° |
| C1 | C6 | H1 | 120.7° | 120.0° |
| C6 | C1 | H4 | 119.5° | 119.8° |
| O2 | C9 | C8 | 114.1° | 120.0° |
| O2 | C9 | O1 | 123.7° | 120.0° |
| C8 | C9 | O1 | 122.2° | 120.0° |
| C9 | C8 | H2 | 108.3° | 109.5° |
| C9 | C8 | H3 | 108.3° | 109.4° |
| C4 | C3 | C2 | 117.6° | 119.9° |
| C4 | C3 | H6 | 121.2° | 120.1° |
| C9 | O1 | H7 | 109.5° | 117.0° |
| C1 | C2 | C3 | 120.9° | 120.5° |
| C2 | C1 | H4 | 119.5° | 119.7° |
| C1 | C2 | H5 | 119.6° | 119.8° |
| C3 | C2 | H5 | 119.5° | 119.8° |
| C2 | C3 | H6 | 121.2° | 120.1° |
| H2 | C8 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C11 | C10 | H8 | 180.0° | 179.9° |
| C11 | S1 | C12 | N3 | 0.0° | 0.0° |
| S1 | C11 | C10 | N3 | 0.0° | 0.0° |
| S1 | C11 | C10 | C7 | 179.6° | 180.0° |
| C11 | S1 | C12 | H9 | 179.9° | 179.9° |
| C12 | S1 | C11 | C10 | 0.0° | 0.0° |
| S1 | C12 | N3 | H9 | 180.0° | 179.9° |
| S1 | C12 | N3 | C10 | 0.0° | 0.0° |
| C12 | S1 | C11 | H8 | 180.0° | 180.0° |
| C11 | C10 | N3 | C12 | 0.0° | 0.0° |
| C11 | C10 | N3 | C7 | 179.6° | 180.0° |
| C11 | C10 | C7 | N1 | 0.3° | 0.1° |
| C11 | C10 | C7 | N2 | 179.6° | 180.0° |
| C12 | N3 | C10 | C7 | 179.6° | 180.0° |
| N3 | C10 | C7 | N1 | 179.3° | 179.9° |
| N3 | C10 | C7 | N2 | 0.8° | 0.0° |
| N3 | C10 | C11 | H8 | 180.0° | 180.0° |
| C10 | N3 | C12 | H9 | 179.9° | 179.9° |
| C10 | C7 | N1 | N2 | 179.9° | 179.9° |
| C10 | C7 | N1 | C5 | 179.8° | 179.6° |
| C10 | C7 | N2 | C8 | 1.3° | 0.0° |
| C10 | C7 | N2 | C4 | 179.9° | 179.9° |
| C7 | C10 | C11 | H8 | 0.4° | 0.1° |
| C7 | N1 | C5 | C6 | 179.5° | 179.8° |
| C7 | N1 | C5 | C4 | 0.1° | 0.5° |
| N1 | C7 | N2 | C8 | 178.6° | 179.9° |
| N1 | C7 | N2 | C4 | 0.0° | 0.0° |
| C5 | N1 | C7 | N2 | 0.0° | 0.3° |
| N1 | C5 | C6 | C4 | 179.5° | 179.7° |
| N1 | C5 | C4 | N2 | 0.1° | 0.5° |
| N1 | C5 | C6 | C1 | 179.5° | 179.7° |
| N1 | C5 | C4 | C3 | 179.6° | 179.7° |
| N1 | C5 | C6 | H1 | 0.5° | 0.7° |
| C7 | N2 | C4 | C5 | 0.1° | 0.3° |
| C7 | N2 | C8 | C4 | 178.4° | 179.9° |
| C7 | N2 | C8 | C9 | 136.1° | 90.1° |
| C7 | N2 | C4 | C3 | 179.5° | 180.0° |
| C7 | N2 | C8 | H2 | 103.2° | 29.9° |
| C7 | N2 | C8 | H3 | 15.4° | 150.0° |
| C6 | C5 | C4 | N2 | 179.5° | 179.8° |
| C5 | C6 | C1 | H1 | 180.0° | 179.6° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.3° |
| C5 | C6 | C1 | H4 | 180.0° | 179.6° |
| C5 | C4 | N2 | C8 | 178.6° | 179.7° |
| C5 | C4 | N2 | C3 | 179.4° | 179.8° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | H6 | 180.0° | 179.7° |
| N2 | C8 | C9 | O2 | 51.5° | 0.0° |
| N2 | C8 | C9 | H2 | 120.7° | 120.0° |
| N2 | C8 | C9 | H3 | 120.7° | 120.0° |
| C8 | N2 | C4 | C3 | 0.8° | 0.1° |
| N2 | C8 | C9 | O1 | 128.2° | 180.0° |
| N2 | C8 | H2 | H3 | 117.9° | 120.1° |
| C4 | N2 | C8 | C9 | 45.5° | 90.0° |
| N2 | C4 | C3 | C2 | 179.4° | 180.0° |
| C4 | N2 | C8 | H2 | 75.1° | 150.0° |
| C4 | N2 | C8 | H3 | 166.2° | 29.9° |
| N2 | C4 | C3 | H6 | 0.7° | 0.1° |
| C6 | C1 | C2 | H4 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.6° |
| C6 | C1 | C2 | H5 | 180.0° | 180.0° |
| O2 | C9 | C8 | O1 | 179.6° | 180.0° |
| O2 | C9 | C8 | H2 | 172.1° | 120.0° |
| O2 | C9 | C8 | H3 | 69.2° | 120.0° |
| O2 | C9 | O1 | H7 | 0.0° | 0.0° |
| C9 | C8 | H2 | H3 | 117.9° | 120.0° |
| C8 | C9 | O1 | H7 | 179.6° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.5° |
| C4 | C3 | C2 | H6 | 180.0° | 179.9° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| O1 | C9 | C8 | H2 | 7.5° | 60.0° |
| O1 | C9 | C8 | H3 | 111.2° | 60.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.4° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H6 | 180.0° | 179.4° |
| C3 | C2 | C1 | H4 | 180.0° | 179.3° |
| H1 | C6 | C1 | H4 | 0.0° | 0.0° |
| H4 | C1 | C2 | H5 | 0.0° | 0.1° |
| H5 | C2 | C3 | H6 | 0.0° | 0.0° |
