QRY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C23 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| S1 | N1 | sing | 1.66Å | 1.60Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C17 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| O3 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | C9 | sing | 1.42Å | 1.45Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C16 | sing | 1.48Å | 1.44Å | Aromatic |
| C10 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 111.9° | 109.5° |
| C5 | C4 | C23 | 121.0° | 120.0° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | H2 | 108.9° | 109.5° |
| C4 | C5 | H3 | 108.9° | 109.4° |
| C5 | C6 | N2 | 112.6° | 109.5° |
| C6 | C5 | H2 | 108.8° | 109.5° |
| C6 | C5 | H3 | 108.9° | 109.5° |
| C5 | C6 | H4 | 108.7° | 109.5° |
| C5 | C6 | H5 | 108.7° | 109.5° |
| C4 | C23 | C24 | 121.4° | 120.0° |
| C23 | C4 | C3 | 118.1° | 120.0° |
| C4 | C23 | H23 | 119.3° | 120.0° |
| C23 | C24 | C1 | 119.5° | 120.0° |
| C24 | C23 | H23 | 119.3° | 120.0° |
| C23 | C24 | H24 | 120.2° | 119.9° |
| C4 | C3 | C2 | 121.4° | 120.0° |
| C4 | C3 | H14 | 119.3° | 120.0° |
| C24 | C1 | C2 | 120.1° | 120.0° |
| C24 | C1 | S1 | 119.8° | 120.0° |
| C1 | C24 | H24 | 120.2° | 120.0° |
| O1 | S1 | C1 | 107.4° | 106.4° |
| O1 | S1 | N1 | 107.0° | 106.4° |
| O1 | S1 | O2 | 118.7° | 123.2° |
| C6 | N2 | C7 | 116.1° | 111.0° |
| N2 | C6 | H4 | 108.7° | 109.4° |
| N2 | C6 | H5 | 108.7° | 109.5° |
| C6 | N2 | H12 | 107.8° | 111.0° |
| C3 | C2 | C1 | 119.5° | 120.0° |
| C2 | C3 | H14 | 119.3° | 120.0° |
| C3 | C2 | H16 | 120.2° | 120.0° |
| C2 | C1 | S1 | 120.2° | 120.0° |
| C1 | C2 | H16 | 120.2° | 119.9° |
| C1 | S1 | N1 | 109.3° | 107.2° |
| C1 | S1 | O2 | 106.9° | 106.4° |
| N1 | S1 | O2 | 107.2° | 106.4° |
| S1 | N1 | H10 | 109.5° | 120.0° |
| S1 | N1 | H11 | 109.5° | 120.0° |
| N2 | C7 | C17 | 110.8° | 109.5° |
| N2 | C7 | C8 | 110.8° | 109.5° |
| N2 | C7 | H6 | 108.9° | 109.4° |
| C7 | N2 | H12 | 107.8° | 111.0° |
| C17 | C7 | C8 | 109.7° | 109.5° |
| C7 | C17 | C18 | 120.8° | 120.0° |
| C7 | C17 | C22 | 120.7° | 120.1° |
| C17 | C7 | H6 | 108.3° | 109.5° |
| C7 | C8 | O3 | 119.9° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | H6 | 108.2° | 109.4° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C18 | C17 | C22 | 118.5° | 119.9° |
| C17 | C18 | H18 | 119.6° | 119.9° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C17 | C22 | C21 | 120.4° | 120.1° |
| C17 | C22 | H22 | 119.8° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C22 | C21 | C20 | 120.4° | 120.0° |
| C22 | C21 | H21 | 119.8° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C21 | C20 | H20 | 120.2° | 120.0° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| O3 | C8 | C9 | 119.8° | 120.0° |
| C8 | C9 | C10 | 131.8° | 126.9° |
| C8 | C9 | C16 | 122.2° | 126.9° |
| C10 | C9 | C16 | 106.0° | 106.2° |
| C9 | C10 | N3 | 110.4° | 109.6° |
| C9 | C10 | H7 | 124.7° | 125.2° |
| C9 | C16 | C15 | 134.5° | 134.0° |
| C9 | C16 | C11 | 106.5° | 105.8° |
| C10 | N3 | C11 | 109.2° | 110.7° |
| N3 | C10 | H7 | 124.8° | 125.2° |
| C10 | N3 | H15 | 125.4° | 124.6° |
| C15 | C16 | C11 | 119.0° | 120.1° |
| C16 | C15 | C14 | 119.0° | 119.7° |
| C16 | C15 | H17 | 120.5° | 120.1° |
| C16 | C11 | N3 | 107.8° | 107.6° |
| C16 | C11 | C12 | 122.0° | 119.3° |
| C15 | C14 | C13 | 120.9° | 120.3° |
| C15 | C14 | H1 | 119.5° | 119.9° |
| C14 | C15 | H17 | 120.5° | 120.2° |
| N3 | C11 | C12 | 130.2° | 133.0° |
| C11 | N3 | H15 | 125.4° | 124.7° |
| C11 | C12 | C13 | 117.4° | 119.9° |
| C11 | C12 | H8 | 121.3° | 120.0° |
| C14 | C13 | C12 | 121.7° | 120.7° |
| C13 | C14 | H1 | 119.5° | 119.9° |
| C14 | C13 | H9 | 119.2° | 119.6° |
| C13 | C12 | H8 | 121.3° | 120.0° |
| C12 | C13 | H9 | 119.2° | 119.7° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H10 | N1 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H2 | 120.4° | 120.0° |
| C4 | C5 | C6 | H3 | 120.4° | 119.9° |
| C5 | C4 | C23 | C3 | 179.7° | 179.7° |
| C5 | C4 | C23 | C24 | 179.4° | 179.7° |
| C4 | C5 | C6 | N2 | 50.5° | 180.0° |
| C5 | C4 | C3 | C2 | 179.5° | 180.0° |
| C4 | C5 | H2 | H3 | 118.9° | 120.0° |
| C4 | C5 | C6 | H4 | 70.0° | 60.0° |
| C4 | C5 | C6 | H5 | 170.9° | 60.0° |
| C5 | C4 | C3 | H14 | 0.5° | 0.1° |
| C5 | C4 | C23 | H23 | 0.6° | 0.2° |
| C6 | C5 | C4 | C23 | 125.8° | 90.3° |
| C6 | C5 | C4 | C3 | 53.8° | 90.0° |
| C5 | C6 | N2 | H4 | 120.5° | 120.0° |
| C5 | C6 | N2 | H5 | 120.5° | 120.1° |
| C5 | C6 | N2 | C7 | 164.6° | 180.0° |
| C6 | C5 | H2 | H3 | 118.9° | 120.0° |
| C5 | C6 | H4 | H5 | 118.6° | 120.0° |
| C5 | C6 | N2 | H12 | 74.4° | 56.0° |
| C4 | C23 | C24 | H23 | 180.0° | 179.9° |
| C4 | C23 | C24 | C1 | 0.2° | 0.6° |
| C23 | C4 | C3 | C2 | 0.2° | 0.3° |
| C23 | C4 | C5 | H2 | 113.8° | 29.8° |
| C23 | C4 | C5 | H3 | 5.5° | 149.8° |
| C23 | C4 | C3 | H14 | 179.8° | 179.8° |
| C4 | C23 | C24 | H24 | 179.7° | 179.9° |
| C24 | C23 | C4 | C3 | 0.2° | 0.0° |
| C23 | C24 | C1 | H24 | 180.0° | 179.5° |
| C23 | C24 | C1 | C2 | 0.2° | 0.8° |
| C23 | C24 | C1 | S1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H14 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | C4 | C5 | H2 | 66.5° | 150.0° |
| C3 | C4 | C5 | H3 | 174.1° | 29.9° |
| C4 | C3 | C2 | H16 | 179.9° | 180.0° |
| C3 | C4 | C23 | H23 | 179.8° | 179.9° |
| C24 | C1 | S1 | O1 | 56.6° | 156.9° |
| C24 | C1 | C2 | C3 | 0.1° | 0.5° |
| C24 | C1 | C2 | S1 | 179.8° | 179.5° |
| C24 | C1 | S1 | N1 | 172.3° | 89.5° |
| C24 | C1 | S1 | O2 | 71.9° | 24.1° |
| C24 | C1 | C2 | H16 | 179.9° | 179.5° |
| C1 | C24 | C23 | H23 | 179.8° | 179.5° |
| O1 | S1 | C1 | C2 | 123.6° | 23.6° |
| O1 | S1 | C1 | N1 | 115.8° | 113.6° |
| O1 | S1 | C1 | O2 | 128.5° | 132.9° |
| O1 | S1 | N1 | O2 | 128.4° | 133.0° |
| O1 | S1 | N1 | H10 | 180.0° | 23.6° |
| O1 | S1 | N1 | H11 | 60.0° | 156.5° |
| C6 | N2 | C7 | H12 | 121.0° | 124.0° |
| C6 | N2 | C7 | C17 | 60.6° | 85.0° |
| C6 | N2 | C7 | C8 | 177.4° | 155.0° |
| N2 | C6 | C5 | H2 | 170.8° | 60.0° |
| N2 | C6 | C5 | H3 | 69.9° | 60.1° |
| N2 | C6 | H4 | H5 | 118.6° | 120.0° |
| C6 | N2 | C7 | H6 | 58.5° | 35.0° |
| C3 | C2 | C1 | H16 | 180.0° | 179.9° |
| C3 | C2 | C1 | S1 | 179.9° | 180.0° |
| C2 | C1 | S1 | N1 | 7.9° | 90.0° |
| C2 | C1 | S1 | O2 | 107.9° | 156.4° |
| C1 | C2 | C3 | H14 | 179.9° | 180.0° |
| C2 | C1 | C24 | H24 | 179.8° | 179.7° |
| C1 | S1 | N1 | O2 | 115.6° | 113.5° |
| C1 | S1 | N1 | H10 | 64.0° | 90.0° |
| C1 | S1 | N1 | H11 | 176.0° | 90.0° |
| S1 | C1 | C2 | H16 | 0.1° | 0.0° |
| S1 | C1 | C24 | H24 | 0.0° | 0.2° |
| S1 | N1 | H10 | H11 | 120.0° | 180.0° |
| O2 | S1 | N1 | H10 | 51.6° | 156.5° |
| O2 | S1 | N1 | H11 | 68.4° | 23.5° |
| N2 | C7 | C17 | C8 | 122.7° | 120.0° |
| N2 | C7 | C17 | H6 | 119.4° | 120.0° |
| N2 | C7 | C8 | H6 | 119.4° | 119.9° |
| N2 | C7 | C17 | C18 | 109.0° | 39.8° |
| N2 | C7 | C17 | C22 | 70.0° | 140.0° |
| N2 | C7 | C8 | O3 | 22.8° | 20.1° |
| N2 | C7 | C8 | C9 | 157.4° | 160.0° |
| C7 | N2 | C6 | H4 | 44.2° | 60.0° |
| C7 | N2 | C6 | H5 | 74.9° | 60.0° |
| C17 | C7 | C8 | H6 | 117.9° | 120.0° |
| C7 | C17 | C18 | C22 | 179.0° | 179.8° |
| C7 | C17 | C18 | C19 | 179.2° | 180.0° |
| C7 | C17 | C22 | C21 | 178.9° | 179.8° |
| C17 | C7 | C8 | O3 | 99.9° | 100.0° |
| C17 | C7 | C8 | C9 | 79.9° | 79.9° |
| C17 | C7 | N2 | H12 | 178.4° | 151.1° |
| C7 | C17 | C18 | H18 | 0.9° | 0.0° |
| C7 | C17 | C22 | H22 | 1.1° | 0.1° |
| C8 | C7 | C17 | C18 | 128.3° | 80.3° |
| C8 | C7 | C17 | C22 | 52.7° | 100.0° |
| C7 | C8 | O3 | C9 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 1.1° | 0.1° |
| C7 | C8 | C9 | C16 | 178.9° | 180.0° |
| C8 | C7 | N2 | H12 | 56.4° | 31.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.4° |
| C18 | C17 | C7 | H6 | 10.5° | 159.8° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| C18 | C17 | C22 | H22 | 179.9° | 179.7° |
| C19 | C18 | C17 | C22 | 0.2° | 0.2° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C18 | C19 | C20 | H20 | 179.7° | 180.0° |
| C17 | C22 | C21 | H22 | 180.0° | 179.9° |
| C17 | C22 | C21 | C20 | 0.1° | 0.4° |
| C22 | C17 | C7 | H6 | 170.6° | 20.0° |
| C22 | C17 | C18 | H18 | 179.8° | 179.8° |
| C17 | C22 | C21 | H21 | 179.9° | 179.8° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.8° |
| C22 | C21 | C20 | H20 | 179.9° | 179.8° |
| C21 | C20 | C19 | H19 | 179.7° | 179.9° |
| C20 | C21 | C22 | H22 | 179.9° | 179.7° |
| O3 | C8 | C9 | C10 | 178.7° | 180.0° |
| O3 | C8 | C9 | C16 | 1.4° | 0.1° |
| O3 | C8 | C7 | H6 | 142.2° | 140.0° |
| C8 | C9 | C10 | C16 | 180.0° | 179.9° |
| C8 | C9 | C10 | N3 | 179.8° | 179.7° |
| C8 | C9 | C16 | C15 | 0.0° | 0.1° |
| C8 | C9 | C16 | C11 | 180.0° | 179.9° |
| C9 | C8 | C7 | H6 | 38.0° | 40.1° |
| C8 | C9 | C10 | H7 | 0.2° | 0.0° |
| C9 | C10 | N3 | H7 | 180.0° | 179.8° |
| C10 | C9 | C16 | C15 | 180.0° | 180.0° |
| C10 | C9 | C16 | C11 | 0.1° | 0.0° |
| C9 | C10 | N3 | C11 | 0.3° | 0.3° |
| C9 | C10 | N3 | H15 | 179.7° | 180.0° |
| C16 | C9 | C10 | N3 | 0.2° | 0.2° |
| C9 | C16 | C15 | C11 | 180.0° | 180.0° |
| C9 | C16 | C15 | C14 | 180.0° | 180.0° |
| C9 | C16 | C11 | N3 | 0.1° | 0.2° |
| C9 | C16 | C11 | C12 | 179.9° | 179.7° |
| C16 | C9 | C10 | H7 | 179.8° | 179.9° |
| C9 | C16 | C15 | H17 | 0.0° | 0.1° |
| C10 | N3 | C11 | C16 | 0.2° | 0.3° |
| C10 | N3 | C11 | H15 | 180.0° | 179.7° |
| C10 | N3 | C11 | C12 | 179.8° | 179.8° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C15 | C16 | C11 | N3 | 179.9° | 179.8° |
| C15 | C16 | C11 | C12 | 0.1° | 0.3° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H1 | 180.0° | 179.8° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C11 | N3 | C12 | 180.0° | 179.5° |
| C16 | C11 | C12 | C13 | 0.1° | 0.5° |
| C16 | C11 | C12 | H8 | 179.9° | 179.4° |
| C16 | C11 | N3 | H15 | 179.7° | 180.0° |
| C11 | C16 | C15 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.0° | 0.2° |
| C15 | C14 | C13 | H9 | 180.0° | 179.8° |
| N3 | C11 | C12 | C13 | 179.9° | 179.9° |
| C11 | N3 | C10 | H7 | 179.7° | 179.9° |
| N3 | C11 | C12 | H8 | 0.1° | 0.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.5° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | H9 | 179.9° | 179.5° |
| C12 | C11 | N3 | H15 | 0.3° | 0.5° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | H8 | 179.9° | 179.5° |
| C13 | C14 | C15 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| H1 | C14 | C13 | H9 | 0.0° | 0.0° |
| H1 | C14 | C15 | H17 | 0.0° | 0.3° |
| H2 | C5 | C6 | H4 | 50.4° | 180.0° |
| H2 | C5 | C6 | H5 | 68.7° | 60.1° |
| H3 | C5 | C6 | H4 | 169.6° | 59.9° |
| H3 | C5 | C6 | H5 | 50.6° | 179.9° |
| H4 | C6 | N2 | H12 | 165.2° | 176.0° |
| H5 | C6 | N2 | H12 | 46.1° | 64.0° |
| H6 | C7 | N2 | H12 | 62.5° | 88.9° |
| H7 | C10 | N3 | H15 | 0.3° | 0.2° |
| H8 | C12 | C13 | H9 | 0.1° | 0.6° |
| H14 | C3 | C2 | H16 | 0.1° | 0.1° |
| H18 | C18 | C19 | H19 | 0.3° | 0.1° |
| H19 | C19 | C20 | H20 | 0.3° | 0.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
