O92
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | C4 | sing | 1.48Å | 1.55Å | |
| C4 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.38Å | 1.34Å | |
| C3 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C5 | sing | 1.48Å | 1.40Å | |
| C5 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.71Å | |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.83Å | |
| S1 | O2 | doub | 1.42Å | 1.52Å | |
| S1 | O3 | doub | 1.42Å | 1.49Å | |
| S1 | N5 | sing | 1.66Å | 1.62Å | |
| N5 | C14 | sing | 1.40Å | 1.35Å | |
| C14 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.47Å | Aromatic |
| C18 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | F2 | sing | 1.35Å | 1.35Å | |
| C16 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | F1 | sing | 1.35Å | 1.34Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H41N | sing | 0.97Å | 1.00Å | |
| N4 | H42N | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N3 | C6 | 121.0° | 120.0° |
| N3 | C12 | H121 | 109.5° | 109.5° |
| N3 | C12 | H122 | 109.5° | 109.5° |
| N3 | C12 | H123 | 109.5° | 109.5° |
| C12 | N3 | H3 | 119.5° | 120.0° |
| N3 | C6 | O1 | 126.0° | 120.0° |
| N3 | C6 | C4 | 113.8° | 120.0° |
| C6 | N3 | H3 | 119.5° | 120.0° |
| O1 | C6 | C4 | 120.2° | 120.0° |
| C6 | C4 | N2 | 117.3° | 120.1° |
| C6 | C4 | C3 | 123.9° | 120.1° |
| N2 | C4 | C3 | 118.8° | 119.8° |
| C4 | N2 | C1 | 121.5° | 119.9° |
| C4 | C3 | N4 | 120.5° | 120.1° |
| C4 | C3 | N1 | 119.5° | 119.8° |
| N2 | C1 | C2 | 119.5° | 120.1° |
| N2 | C1 | C5 | 116.5° | 119.9° |
| N4 | C3 | N1 | 120.0° | 120.1° |
| C3 | N4 | H41N | 109.5° | 120.0° |
| C3 | N4 | H42N | 109.5° | 120.0° |
| C3 | N1 | C2 | 121.1° | 120.1° |
| N1 | C2 | C1 | 119.5° | 120.2° |
| N1 | C2 | H2 | 120.2° | 119.9° |
| C2 | C1 | C5 | 123.9° | 120.0° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C1 | C5 | C11 | 119.3° | 120.1° |
| C1 | C5 | C7 | 120.6° | 120.1° |
| C11 | C5 | C7 | 120.1° | 119.8° |
| C5 | C11 | C10 | 122.0° | 119.9° |
| C5 | C11 | H11 | 119.0° | 120.1° |
| C5 | C7 | C8 | 118.6° | 119.9° |
| C5 | C7 | H7 | 120.7° | 120.1° |
| C11 | C10 | C9 | 116.8° | 120.1° |
| C11 | C10 | S1 | 119.7° | 120.0° |
| C10 | C11 | H11 | 119.0° | 120.0° |
| C7 | C8 | C9 | 121.3° | 120.1° |
| C8 | C7 | H7 | 120.7° | 120.0° |
| C7 | C8 | H8 | 119.3° | 120.0° |
| C8 | C9 | CL1 | 118.1° | 119.9° |
| C8 | C9 | C10 | 121.1° | 120.3° |
| C9 | C8 | H8 | 119.3° | 119.9° |
| CL1 | C9 | C10 | 120.8° | 119.9° |
| C9 | C10 | S1 | 123.5° | 120.0° |
| C10 | S1 | O2 | 110.7° | 106.4° |
| C10 | S1 | O3 | 110.7° | 106.4° |
| C10 | S1 | N5 | 106.0° | 107.2° |
| O2 | S1 | O3 | 108.3° | 123.2° |
| O2 | S1 | N5 | 110.7° | 106.4° |
| O3 | S1 | N5 | 110.5° | 106.4° |
| S1 | N5 | C14 | 122.6° | 120.0° |
| S1 | N5 | H5 | 106.1° | 120.0° |
| N5 | C14 | C17 | 116.1° | 120.1° |
| N5 | C14 | C13 | 127.5° | 120.1° |
| C14 | N5 | H5 | 106.1° | 120.0° |
| C17 | C14 | C13 | 116.4° | 119.8° |
| C14 | C17 | C18 | 123.2° | 120.0° |
| C14 | C17 | H17 | 118.4° | 120.0° |
| C14 | C13 | C16 | 121.2° | 119.9° |
| C14 | C13 | F1 | 122.5° | 120.1° |
| C17 | C18 | C15 | 116.0° | 120.1° |
| C18 | C17 | H17 | 118.4° | 120.0° |
| C17 | C18 | H18 | 122.0° | 119.9° |
| C18 | C15 | C16 | 121.2° | 120.2° |
| C15 | C18 | H18 | 122.0° | 119.9° |
| C18 | C15 | H15 | 119.4° | 119.9° |
| C15 | C16 | F2 | 120.0° | 120.0° |
| C15 | C16 | C13 | 121.9° | 120.0° |
| C16 | C15 | H15 | 119.4° | 119.9° |
| F2 | C16 | C13 | 118.1° | 120.0° |
| C16 | C13 | F1 | 116.3° | 120.1° |
| H121 | C12 | H122 | 109.4° | 109.4° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.4° |
| H41N | N4 | H42N | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N3 | C6 | H3 | 180.0° | 179.9° |
| C12 | N3 | C6 | O1 | 0.7° | 0.1° |
| C12 | N3 | C6 | C4 | 180.0° | 180.0° |
| N3 | C12 | H121 | H122 | 120.0° | 120.0° |
| N3 | C12 | H121 | H123 | 120.0° | 120.0° |
| N3 | C12 | H122 | H123 | 120.0° | 120.0° |
| N3 | C6 | O1 | C4 | 179.2° | 179.9° |
| N3 | C6 | C4 | N2 | 7.4° | 5.3° |
| N3 | C6 | C4 | C3 | 173.6° | 174.4° |
| C6 | N3 | C12 | H121 | 180.0° | 59.9° |
| C6 | N3 | C12 | H122 | 60.0° | 60.0° |
| C6 | N3 | C12 | H123 | 60.0° | 180.0° |
| O1 | C6 | C4 | N2 | 171.9° | 174.7° |
| O1 | C6 | C4 | C3 | 7.1° | 5.5° |
| O1 | C6 | N3 | H3 | 179.3° | 180.0° |
| C6 | C4 | N2 | C3 | 179.0° | 179.8° |
| C6 | C4 | N2 | C1 | 179.9° | 180.0° |
| C6 | C4 | C3 | N4 | 0.8° | 0.0° |
| C6 | C4 | C3 | N1 | 179.8° | 180.0° |
| C4 | C6 | N3 | H3 | 0.1° | 0.1° |
| N2 | C4 | C3 | N4 | 179.7° | 179.7° |
| N2 | C4 | C3 | N1 | 0.9° | 0.2° |
| C4 | N2 | C1 | C2 | 0.4° | 0.0° |
| C4 | N2 | C1 | C5 | 179.2° | 180.0° |
| C3 | C4 | N2 | C1 | 0.9° | 0.2° |
| C4 | C3 | N4 | N1 | 179.4° | 180.0° |
| C4 | C3 | N1 | C2 | 0.3° | 0.0° |
| C4 | C3 | N4 | H41N | 179.4° | 6.3° |
| C4 | C3 | N4 | H42N | 60.7° | 173.7° |
| N2 | C1 | C2 | N1 | 0.3° | 0.3° |
| N2 | C1 | C2 | C5 | 179.5° | 180.0° |
| N2 | C1 | C5 | C11 | 33.8° | 175.0° |
| N2 | C1 | C5 | C7 | 145.8° | 4.8° |
| N2 | C1 | C2 | H2 | 179.8° | 180.0° |
| N4 | C3 | N1 | C2 | 179.7° | 180.0° |
| C3 | N4 | H41N | H42N | 120.0° | 180.0° |
| C3 | N1 | C2 | C1 | 0.3° | 0.3° |
| N1 | C3 | N4 | H41N | 0.0° | 173.7° |
| N1 | C3 | N4 | H42N | 120.0° | 6.3° |
| C3 | N1 | C2 | H2 | 179.8° | 180.0° |
| N1 | C2 | C1 | H2 | 180.0° | 179.7° |
| N1 | C2 | C1 | C5 | 179.7° | 179.7° |
| C2 | C1 | C5 | C11 | 145.7° | 5.0° |
| C2 | C1 | C5 | C7 | 34.7° | 175.3° |
| C1 | C5 | C11 | C7 | 179.6° | 179.7° |
| C1 | C5 | C11 | C10 | 179.8° | 180.0° |
| C1 | C5 | C7 | C8 | 179.7° | 180.0° |
| C5 | C1 | C2 | H2 | 0.3° | 0.1° |
| C1 | C5 | C11 | H11 | 0.2° | 0.1° |
| C1 | C5 | C7 | H7 | 0.3° | 0.0° |
| C5 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C5 | C7 | C8 | 0.1° | 0.3° |
| C5 | C11 | C10 | C9 | 0.0° | 0.0° |
| C5 | C11 | C10 | S1 | 179.9° | 180.0° |
| C11 | C5 | C7 | H7 | 179.9° | 179.7° |
| C7 | C5 | C11 | C10 | 0.2° | 0.3° |
| C5 | C7 | C8 | H7 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C5 | C11 | H11 | 179.8° | 179.8° |
| C5 | C7 | C8 | H8 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.3° |
| C11 | C10 | C9 | CL1 | 179.9° | 180.0° |
| C11 | C10 | C9 | S1 | 179.9° | 180.0° |
| C11 | C10 | S1 | O2 | 112.6° | 129.5° |
| C11 | C10 | S1 | O3 | 127.3° | 3.4° |
| C11 | C10 | S1 | N5 | 7.4° | 116.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | CL1 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.3° |
| C8 | C9 | CL1 | C10 | 179.8° | 179.7° |
| C8 | C9 | C10 | S1 | 179.7° | 179.7° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| CL1 | C9 | C10 | S1 | 0.2° | 0.0° |
| CL1 | C9 | C8 | H8 | 0.2° | 0.0° |
| C9 | C10 | S1 | O2 | 67.3° | 50.5° |
| C9 | C10 | S1 | O3 | 52.8° | 176.6° |
| C9 | C10 | S1 | N5 | 172.7° | 63.1° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 179.6° | 179.7° |
| C10 | S1 | O2 | O3 | 121.5° | 122.9° |
| C10 | S1 | O2 | N5 | 117.2° | 114.1° |
| C10 | S1 | O3 | N5 | 117.1° | 114.1° |
| C10 | S1 | N5 | C14 | 98.6° | 67.3° |
| S1 | C10 | C11 | H11 | 0.1° | 0.1° |
| C10 | S1 | N5 | H5 | 139.6° | 112.7° |
| O2 | S1 | O3 | N5 | 121.4° | 123.0° |
| O2 | S1 | N5 | C14 | 21.5° | 179.1° |
| O2 | S1 | N5 | H5 | 100.3° | 0.9° |
| O3 | S1 | N5 | C14 | 141.4° | 46.2° |
| O3 | S1 | N5 | H5 | 19.6° | 133.8° |
| S1 | N5 | C14 | H5 | 121.8° | 180.0° |
| S1 | N5 | C14 | C17 | 146.3° | 32.1° |
| S1 | N5 | C14 | C13 | 33.4° | 148.2° |
| N5 | C14 | C17 | C13 | 179.8° | 179.8° |
| N5 | C14 | C17 | C18 | 179.2° | 180.0° |
| N5 | C14 | C13 | C16 | 179.7° | 179.7° |
| N5 | C14 | C13 | F1 | 1.2° | 0.0° |
| N5 | C14 | C17 | H17 | 0.8° | 0.0° |
| C14 | C17 | C18 | H17 | 180.0° | 179.9° |
| C14 | C17 | C18 | C15 | 1.4° | 0.1° |
| C17 | C14 | C13 | C16 | 0.0° | 0.5° |
| C17 | C14 | C13 | F1 | 178.6° | 179.7° |
| C17 | C14 | N5 | H5 | 24.5° | 147.9° |
| C14 | C17 | C18 | H18 | 178.6° | 180.0° |
| C13 | C14 | C17 | C18 | 1.0° | 0.2° |
| C14 | C13 | C16 | C15 | 0.7° | 0.6° |
| C14 | C13 | C16 | F2 | 179.2° | 179.8° |
| C14 | C13 | C16 | F1 | 178.6° | 179.8° |
| C13 | C14 | N5 | H5 | 155.3° | 31.8° |
| C13 | C14 | C17 | H17 | 179.0° | 179.7° |
| C17 | C18 | C15 | H18 | 180.0° | 180.0° |
| C17 | C18 | C15 | C16 | 0.8° | 0.0° |
| C17 | C18 | C15 | H15 | 179.2° | 180.0° |
| C18 | C15 | C16 | H15 | 180.0° | 180.0° |
| C18 | C15 | C16 | F2 | 179.7° | 180.0° |
| C18 | C15 | C16 | C13 | 0.2° | 0.3° |
| C15 | C18 | C17 | H17 | 178.6° | 180.0° |
| C15 | C16 | F2 | C13 | 179.9° | 179.7° |
| C15 | C16 | C13 | F1 | 179.3° | 179.7° |
| C16 | C15 | C18 | H18 | 179.2° | 180.0° |
| F2 | C16 | C13 | F1 | 0.6° | 0.0° |
| F2 | C16 | C15 | H15 | 0.3° | 0.0° |
| C13 | C16 | C15 | H15 | 179.8° | 179.7° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H121 | C12 | N3 | H3 | 0.0° | 120.0° |
| H122 | C12 | N3 | H3 | 120.0° | 120.1° |
| H123 | C12 | N3 | H3 | 120.0° | 0.1° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H17 | C17 | C18 | H18 | 1.4° | 0.1° |
| H18 | C18 | C15 | H15 | 0.8° | 0.0° |
