X3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C8 | sing | 1.71Å | 1.73Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.71Å | Aromatic |
| C8 | C4 | doub | 1.34Å | 1.42Å | Aromatic |
| C7 | C15 | sing | 1.47Å | 1.52Å | |
| C7 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| O2 | C15 | doub | 1.22Å | 1.18Å | |
| C4 | N2 | sing | 1.41Å | 1.45Å | |
| C4 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | N5 | sing | 1.35Å | 1.47Å | |
| N2 | C1 | sing | 1.36Å | 1.32Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C5 | doub | 1.22Å | 1.19Å | |
| C1 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| N5 | C16 | sing | 1.47Å | 1.58Å | |
| C2 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.41Å | 1.45Å | |
| C17 | C16 | sing | 1.54Å | 1.40Å | |
| C17 | O3 | sing | 1.44Å | 1.63Å | |
| C5 | N3 | sing | 1.35Å | 1.47Å | |
| C5 | N4 | sing | 1.35Å | 1.47Å | |
| CL1 | C14 | sing | 1.74Å | 1.78Å | |
| C16 | C18 | sing | 1.54Å | 1.40Å | |
| N4 | C9 | sing | 1.40Å | 1.47Å | |
| C14 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | O3 | sing | 1.44Å | 1.63Å | |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | S1 | C7 | 92.9° | 91.7° |
| S1 | C8 | C4 | 109.2° | 110.9° |
| S1 | C8 | H13 | 125.4° | 124.5° |
| S1 | C7 | C15 | 124.2° | 125.4° |
| S1 | C7 | C6 | 111.9° | 109.2° |
| C8 | C4 | N2 | 124.7° | 122.6° |
| C8 | C4 | C6 | 113.6° | 114.9° |
| C4 | C8 | H13 | 125.4° | 124.5° |
| C15 | C7 | C6 | 123.7° | 125.4° |
| C7 | C15 | O2 | 118.2° | 120.0° |
| C7 | C15 | N5 | 119.8° | 119.9° |
| C7 | C6 | C4 | 112.3° | 113.3° |
| C7 | C6 | H1 | 123.9° | 123.3° |
| O2 | C15 | N5 | 122.0° | 120.0° |
| N2 | C4 | C6 | 121.7° | 122.5° |
| C4 | N2 | C1 | 124.7° | 126.0° |
| C4 | N2 | N1 | 125.9° | 126.1° |
| C4 | C6 | H1 | 123.8° | 123.4° |
| C15 | N5 | C16 | 121.5° | 119.9° |
| C15 | N5 | H15 | 119.3° | 120.0° |
| C1 | N2 | N1 | 109.3° | 107.9° |
| N2 | C1 | C2 | 107.0° | 107.5° |
| N2 | C1 | H3 | 126.5° | 126.2° |
| N2 | N1 | C3 | 107.1° | 108.3° |
| O1 | C5 | N3 | 120.6° | 120.1° |
| O1 | C5 | N4 | 120.2° | 120.0° |
| C1 | C2 | C3 | 108.6° | 107.9° |
| C1 | C2 | N3 | 125.6° | 126.0° |
| C2 | C1 | H3 | 126.5° | 126.3° |
| N1 | C3 | C2 | 107.9° | 108.4° |
| N1 | C3 | H12 | 126.1° | 125.8° |
| N5 | C16 | C17 | 109.9° | 113.9° |
| N5 | C16 | C18 | 111.3° | 113.8° |
| N5 | C16 | H7 | 109.1° | 113.0° |
| C16 | N5 | H15 | 119.3° | 120.0° |
| C3 | C2 | N3 | 124.7° | 126.1° |
| C2 | C3 | H12 | 126.1° | 125.8° |
| C2 | N3 | C5 | 121.7° | 120.0° |
| C2 | N3 | H2 | 119.1° | 120.0° |
| C16 | C17 | O3 | 86.4° | 85.5° |
| C17 | C16 | C18 | 102.9° | 85.8° |
| C17 | C16 | H7 | 111.7° | 113.8° |
| C16 | C17 | H8 | 114.9° | 113.9° |
| C16 | C17 | H9 | 114.9° | 113.9° |
| C17 | O3 | C18 | 84.2° | 93.3° |
| O3 | C17 | H8 | 114.9° | 113.9° |
| O3 | C17 | H9 | 114.9° | 113.8° |
| N3 | C5 | N4 | 119.2° | 120.0° |
| C5 | N3 | H2 | 119.1° | 120.1° |
| C5 | N4 | C9 | 120.5° | 120.0° |
| C5 | N4 | H14 | 119.7° | 120.0° |
| CL1 | C14 | C9 | 117.9° | 120.0° |
| CL1 | C14 | C13 | 121.2° | 120.0° |
| C16 | C18 | O3 | 86.2° | 85.5° |
| C18 | C16 | H7 | 111.8° | 113.9° |
| C16 | C18 | H10 | 114.9° | 113.8° |
| C16 | C18 | H11 | 115.0° | 113.9° |
| N4 | C9 | C14 | 120.9° | 120.1° |
| N4 | C9 | C10 | 120.1° | 120.1° |
| C9 | N4 | H14 | 119.7° | 120.0° |
| C9 | C14 | C13 | 120.7° | 119.9° |
| C14 | C9 | C10 | 118.9° | 119.8° |
| C14 | C13 | C12 | 119.7° | 120.1° |
| C14 | C13 | H6 | 120.1° | 119.9° |
| O3 | C18 | H10 | 114.9° | 113.9° |
| O3 | C18 | H11 | 114.9° | 113.9° |
| C9 | C10 | F1 | 119.5° | 120.1° |
| C9 | C10 | C11 | 120.8° | 119.9° |
| C13 | C12 | C11 | 119.5° | 120.1° |
| C13 | C12 | H5 | 120.3° | 119.9° |
| C12 | C13 | H6 | 120.1° | 120.0° |
| F1 | C10 | C11 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | H4 | 119.9° | 120.0° |
| C12 | C11 | H4 | 119.9° | 119.9° |
| C11 | C12 | H5 | 120.3° | 120.0° |
| H8 | C17 | H9 | 109.4° | 113.1° |
| H10 | C18 | H11 | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C8 | C4 | H13 | 180.0° | 179.9° |
| C8 | S1 | C7 | C15 | 178.0° | 179.8° |
| C8 | S1 | C7 | C6 | 2.6° | 0.2° |
| S1 | C8 | C4 | N2 | 178.9° | 179.9° |
| S1 | C8 | C4 | C6 | 1.4° | 0.4° |
| C7 | S1 | C8 | C4 | 2.3° | 0.3° |
| S1 | C7 | C15 | C6 | 174.9° | 180.0° |
| S1 | C7 | C15 | O2 | 19.6° | 179.9° |
| S1 | C7 | C6 | C4 | 2.2° | 0.0° |
| S1 | C7 | C15 | N5 | 161.1° | 0.1° |
| S1 | C7 | C6 | H1 | 177.8° | 180.0° |
| C7 | S1 | C8 | H13 | 177.7° | 179.8° |
| C8 | C4 | C6 | C7 | 0.5° | 0.3° |
| C8 | C4 | N2 | C6 | 179.6° | 179.7° |
| C8 | C4 | N2 | C1 | 46.2° | 0.4° |
| C8 | C4 | N2 | N1 | 137.0° | 179.7° |
| C8 | C4 | C6 | H1 | 179.5° | 179.7° |
| C7 | C15 | O2 | N5 | 179.3° | 179.9° |
| C15 | C7 | C6 | C4 | 177.7° | 180.0° |
| C7 | C15 | N5 | C16 | 178.5° | NaN° |
| C15 | C7 | C6 | H1 | 2.3° | 0.0° |
| C7 | C15 | N5 | H15 | 1.5° | 0.1° |
| C6 | C7 | C15 | O2 | 155.3° | 0.1° |
| C7 | C6 | C4 | N2 | 179.2° | 180.0° |
| C7 | C6 | C4 | H1 | 180.0° | 180.0° |
| C6 | C7 | C15 | N5 | 24.0° | 180.0° |
| O2 | C15 | N5 | C16 | 2.2° | 0.1° |
| O2 | C15 | N5 | H15 | 177.8° | 180.0° |
| C4 | N2 | C1 | N1 | 177.3° | 179.9° |
| C4 | N2 | C1 | C2 | 178.4° | 180.0° |
| C4 | N2 | N1 | C3 | 179.6° | 180.0° |
| N2 | C4 | C6 | H1 | 0.8° | 0.0° |
| C4 | N2 | C1 | H3 | 1.6° | 0.1° |
| N2 | C4 | C8 | H13 | 1.1° | 0.0° |
| C6 | C4 | N2 | C1 | 134.2° | 180.0° |
| C6 | C4 | N2 | N1 | 42.6° | 0.1° |
| C6 | C4 | C8 | H13 | 178.6° | 179.7° |
| C15 | N5 | C16 | H15 | 180.0° | 179.9° |
| C15 | N5 | C16 | C17 | 133.0° | 108.7° |
| C15 | N5 | C16 | C18 | 113.7° | 155.1° |
| C15 | N5 | C16 | H7 | 10.1° | 23.2° |
| N2 | C1 | C2 | H3 | 180.0° | 179.9° |
| C1 | N2 | N1 | C3 | 2.3° | 0.1° |
| N2 | C1 | C2 | C3 | 4.7° | 0.0° |
| N2 | C1 | C2 | N3 | 173.0° | 180.0° |
| N1 | N2 | C1 | C2 | 4.3° | 0.0° |
| N2 | N1 | C3 | C2 | 0.7° | 0.1° |
| N1 | N2 | C1 | H3 | 175.7° | 180.0° |
| N2 | N1 | C3 | H12 | 179.4° | 179.9° |
| O1 | C5 | N3 | C2 | 5.8° | 0.0° |
| O1 | C5 | N3 | N4 | 179.0° | 180.0° |
| O1 | C5 | N4 | C9 | 176.0° | 4.5° |
| O1 | C5 | N3 | H2 | 174.2° | 180.0° |
| O1 | C5 | N4 | H14 | 4.0° | 175.3° |
| C1 | C2 | C3 | N1 | 3.3° | 0.0° |
| C1 | C2 | C3 | N3 | 168.4° | 180.0° |
| C1 | C2 | N3 | C5 | 19.3° | 180.0° |
| C1 | C2 | N3 | H2 | 160.7° | 0.0° |
| C1 | C2 | C3 | H12 | 176.7° | 180.0° |
| N1 | C3 | C2 | H12 | 180.0° | 180.0° |
| N1 | C3 | C2 | N3 | 171.7° | 180.0° |
| N5 | C16 | C17 | C18 | 118.7° | 114.2° |
| N5 | C16 | C17 | H7 | 121.3° | 131.6° |
| N5 | C16 | C17 | O3 | 113.7° | 136.8° |
| N5 | C16 | C18 | H7 | 122.3° | 131.4° |
| N5 | C16 | C18 | O3 | 112.8° | 136.9° |
| N5 | C16 | C17 | H8 | 2.1° | 22.7° |
| N5 | C16 | C17 | H9 | 130.4° | 109.1° |
| N5 | C16 | C18 | H10 | 131.4° | 108.9° |
| N5 | C16 | C18 | H11 | 3.0° | 22.7° |
| C3 | C2 | N3 | C5 | 174.3° | 0.0° |
| C3 | C2 | N3 | H2 | 5.7° | 180.0° |
| C3 | C2 | C1 | H3 | 175.3° | 179.9° |
| C2 | N3 | C5 | H2 | 180.0° | 180.0° |
| C2 | N3 | C5 | N4 | 175.2° | 180.0° |
| N3 | C2 | C1 | H3 | 7.0° | 0.0° |
| N3 | C2 | C3 | H12 | 8.3° | 0.0° |
| C16 | C17 | O3 | H8 | 115.8° | 114.2° |
| C16 | C17 | O3 | H9 | 115.8° | 114.1° |
| C17 | C16 | C18 | H7 | 120.0° | 114.3° |
| C16 | C17 | O3 | C18 | 4.2° | 24.2° |
| C16 | C17 | H8 | H9 | 131.0° | 132.1° |
| C17 | C16 | C18 | H10 | 110.8° | 136.8° |
| C17 | C16 | C18 | H11 | 120.7° | 91.6° |
| C17 | C16 | N5 | H15 | 47.1° | 71.2° |
| O3 | C17 | C16 | H7 | 125.0° | 91.6° |
| O3 | C17 | H8 | H9 | 131.0° | 132.0° |
| C17 | O3 | C18 | H10 | 111.6° | 138.3° |
| C17 | O3 | C18 | H11 | 120.0° | 90.0° |
| N3 | C5 | N4 | C9 | 5.0° | 175.4° |
| N3 | C5 | N4 | H14 | 175.0° | 4.7° |
| C5 | N4 | C9 | H14 | 180.0° | 179.9° |
| C5 | N4 | C9 | C14 | 124.0° | 94.3° |
| C5 | N4 | C9 | C10 | 60.1° | 86.2° |
| N4 | C5 | N3 | H2 | 4.8° | 0.1° |
| CL1 | C14 | C9 | N4 | 1.2° | 0.5° |
| CL1 | C14 | C9 | C13 | 175.5° | 179.5° |
| CL1 | C14 | C9 | C10 | 174.7° | 180.0° |
| CL1 | C14 | C13 | C12 | 178.8° | 179.8° |
| CL1 | C14 | C13 | H6 | 1.2° | 0.3° |
| C16 | C18 | O3 | H10 | 115.8° | 114.1° |
| C16 | C18 | O3 | H11 | 115.8° | 114.2° |
| C18 | C16 | C17 | H8 | 120.8° | 91.5° |
| C18 | C16 | C17 | H9 | 110.9° | 136.7° |
| C16 | C18 | H10 | H11 | 131.1° | 132.0° |
| C18 | C16 | N5 | H15 | 66.3° | 25.0° |
| N4 | C9 | C14 | C10 | 175.9° | 179.5° |
| N4 | C9 | C14 | C13 | 176.6° | 180.0° |
| N4 | C9 | C10 | F1 | 3.0° | 0.2° |
| N4 | C9 | C10 | C11 | 178.6° | 180.0° |
| C9 | C14 | C13 | C12 | 3.5° | 0.3° |
| C14 | C9 | C10 | F1 | 178.9° | 179.7° |
| C14 | C9 | C10 | C11 | 2.7° | 0.5° |
| C9 | C14 | C13 | H6 | 176.5° | 179.8° |
| C14 | C9 | N4 | H14 | 56.0° | 85.6° |
| C13 | C14 | C9 | C10 | 0.7° | 0.5° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 5.7° | 0.1° |
| C14 | C13 | C12 | H5 | 174.3° | 180.0° |
| O3 | C18 | C16 | H7 | 124.9° | 91.6° |
| C18 | O3 | C17 | H8 | 120.0° | 89.9° |
| C18 | O3 | C17 | H9 | 111.7° | 138.4° |
| O3 | C18 | H10 | H11 | 131.1° | 132.1° |
| C9 | C10 | F1 | C11 | 178.4° | 179.8° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C9 | C10 | C11 | H4 | 179.5° | 179.7° |
| C10 | C9 | N4 | H14 | 119.9° | 93.9° |
| C13 | C12 | C11 | C10 | 3.7° | 0.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 176.2° | 180.0° |
| F1 | C10 | C11 | C12 | 178.9° | 180.0° |
| F1 | C10 | C11 | H4 | 1.2° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | H5 | 176.3° | 180.0° |
| C11 | C12 | C13 | H6 | 174.3° | 180.0° |
| H4 | C11 | C12 | H5 | 3.8° | 0.0° |
| H5 | C12 | C13 | H6 | 5.7° | 0.0° |
| H7 | C16 | C17 | H8 | 119.2° | 154.2° |
| H7 | C16 | C17 | H9 | 9.1° | 22.4° |
| H7 | C16 | C18 | H10 | 9.2° | 22.5° |
| H7 | C16 | C18 | H11 | 119.3° | 154.2° |
| H7 | C16 | N5 | H15 | 169.9° | 156.8° |
