7JB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C23 | doub | 1.22Å | 1.23Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.48Å | 1.48Å | |
| C23 | C12 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C15 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.49Å | |
| C9 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | S6 | sing | 1.76Å | 1.76Å | |
| O8 | S6 | doub | 1.42Å | 1.43Å | |
| N5 | S6 | sing | 1.66Å | 1.64Å | |
| N5 | C2 | sing | 1.47Å | 1.50Å | |
| C15 | O16 | doub | 1.22Å | 1.24Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| S6 | O7 | doub | 1.42Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | C22 | 121.3° | 120.4° |
| O24 | C23 | C12 | 120.6° | 120.4° |
| C20 | C21 | C22 | 120.0° | 119.8° |
| C21 | C20 | C19 | 120.5° | 120.5° |
| C21 | C20 | H11 | 119.7° | 119.8° |
| C20 | C21 | H12 | 120.0° | 120.1° |
| C21 | C22 | C23 | 119.6° | 120.7° |
| C21 | C22 | C17 | 119.5° | 119.7° |
| C22 | C21 | H12 | 120.0° | 120.1° |
| C22 | C23 | C12 | 118.1° | 119.2° |
| C23 | C22 | C17 | 120.9° | 119.6° |
| C23 | C12 | C11 | 119.2° | 120.6° |
| C23 | C12 | C13 | 121.1° | 119.7° |
| C12 | C11 | C10 | 121.3° | 119.8° |
| C11 | C12 | C13 | 119.6° | 119.7° |
| C12 | C11 | H8 | 119.3° | 120.1° |
| C11 | C10 | C9 | 119.4° | 120.5° |
| C11 | C10 | H7 | 120.3° | 119.8° |
| C10 | C11 | H8 | 119.4° | 120.1° |
| C20 | C19 | C18 | 120.4° | 120.5° |
| C20 | C19 | H10 | 119.8° | 119.8° |
| C19 | C20 | H11 | 119.7° | 119.8° |
| C22 | C17 | C18 | 119.4° | 119.7° |
| C22 | C17 | C15 | 120.9° | 119.7° |
| C12 | C13 | C14 | 118.8° | 119.7° |
| C12 | C13 | C15 | 120.9° | 119.6° |
| C10 | C9 | C14 | 120.6° | 120.4° |
| C10 | C9 | S6 | 119.4° | 119.8° |
| C9 | C10 | H7 | 120.3° | 119.7° |
| C19 | C18 | C17 | 120.0° | 119.8° |
| C18 | C19 | H10 | 119.8° | 119.8° |
| C19 | C18 | H17 | 120.0° | 120.1° |
| C18 | C17 | C15 | 119.6° | 120.6° |
| C17 | C18 | H17 | 120.0° | 120.1° |
| C17 | C15 | C13 | 117.8° | 119.3° |
| C17 | C15 | O16 | 121.0° | 120.4° |
| C14 | C13 | C15 | 120.3° | 120.6° |
| C13 | C14 | C9 | 120.2° | 119.8° |
| C13 | C14 | H9 | 119.9° | 120.0° |
| C13 | C15 | O16 | 121.1° | 120.3° |
| C14 | C9 | S6 | 119.9° | 119.7° |
| C9 | C14 | H9 | 119.9° | 120.1° |
| C9 | S6 | O8 | 107.3° | 106.4° |
| C9 | S6 | N5 | 107.2° | 107.2° |
| C9 | S6 | O7 | 108.3° | 106.4° |
| O8 | S6 | N5 | 107.2° | 106.4° |
| O8 | S6 | O7 | 118.9° | 123.1° |
| S6 | N5 | C2 | 128.2° | 120.0° |
| N5 | S6 | O7 | 107.3° | 106.4° |
| S6 | N5 | H16 | 104.6° | 120.0° |
| N5 | C2 | C4 | 108.6° | 109.5° |
| N5 | C2 | C1 | 112.0° | 109.5° |
| N5 | C2 | C3 | 110.4° | 109.5° |
| C2 | N5 | H16 | 104.6° | 120.1° |
| C4 | C2 | C1 | 108.5° | 109.5° |
| C4 | C2 | C3 | 108.1° | 109.5° |
| C2 | C4 | H13 | 109.5° | 109.4° |
| C2 | C4 | H14 | 109.5° | 109.5° |
| C2 | C4 | H15 | 109.5° | 109.5° |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H13 | C4 | H15 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | C22 | C21 | 4.4° | 13.8° |
| O24 | C23 | C22 | C12 | 179.0° | 180.0° |
| O24 | C23 | C12 | C11 | 3.1° | 13.9° |
| O24 | C23 | C22 | C17 | 175.8° | 166.2° |
| O24 | C23 | C12 | C13 | 173.7° | 166.2° |
| C20 | C21 | C22 | H12 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 179.9° | 179.9° |
| C21 | C20 | C19 | H11 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.1° | 0.0° |
| C21 | C20 | C19 | C18 | 1.5° | 0.0° |
| C21 | C20 | C19 | H10 | 178.5° | 180.0° |
| C21 | C22 | C23 | C17 | 179.8° | 179.9° |
| C21 | C22 | C23 | C12 | 176.6° | 166.2° |
| C22 | C21 | C20 | C19 | 1.3° | 0.0° |
| C21 | C22 | C17 | C18 | 1.1° | 0.0° |
| C21 | C22 | C17 | C15 | 178.8° | 179.9° |
| C22 | C21 | C20 | H11 | 178.7° | 179.9° |
| C22 | C23 | C12 | C11 | 177.9° | 166.1° |
| C22 | C23 | C12 | C13 | 5.3° | 13.7° |
| C23 | C22 | C17 | C18 | 179.0° | 179.9° |
| C23 | C22 | C17 | C15 | 1.3° | 0.0° |
| C23 | C22 | C21 | H12 | 0.1° | 0.1° |
| C23 | C12 | C11 | C13 | 176.9° | 179.9° |
| C23 | C12 | C11 | C10 | 179.2° | 179.9° |
| C12 | C23 | C22 | C17 | 3.3° | 13.7° |
| C23 | C12 | C13 | C14 | 177.1° | 179.9° |
| C23 | C12 | C13 | C15 | 2.7° | 0.0° |
| C23 | C12 | C11 | H8 | 0.7° | 0.2° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 3.6° | 0.1° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | C15 | 179.5° | 179.9° |
| C12 | C11 | C10 | H7 | 176.4° | 179.9° |
| C10 | C11 | C12 | C13 | 2.4° | 0.1° |
| C11 | C10 | C9 | H7 | 180.0° | 179.8° |
| C11 | C10 | C9 | C14 | 2.8° | 0.1° |
| C11 | C10 | C9 | S6 | 178.6° | 179.8° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | C21 | H12 | 178.7° | 179.9° |
| C20 | C19 | C18 | H17 | 179.6° | 179.9° |
| C22 | C17 | C18 | C19 | 0.9° | 0.0° |
| C22 | C17 | C18 | C15 | 177.7° | 179.9° |
| C22 | C17 | C15 | C13 | 4.0° | 13.7° |
| C22 | C17 | C15 | O16 | 174.0° | 166.2° |
| C17 | C22 | C21 | H12 | 180.0° | 179.9° |
| C22 | C17 | C18 | H17 | 179.1° | 180.0° |
| C12 | C13 | C15 | C17 | 1.9° | 13.7° |
| C12 | C13 | C14 | C15 | 179.8° | 179.9° |
| C12 | C13 | C14 | C9 | 0.5° | 0.0° |
| C12 | C13 | C15 | O16 | 176.0° | 166.2° |
| C13 | C12 | C11 | H8 | 177.6° | 180.0° |
| C12 | C13 | C14 | H9 | 179.5° | 179.7° |
| C10 | C9 | C14 | C13 | 0.8° | 0.0° |
| C10 | C9 | C14 | S6 | 178.6° | 179.7° |
| C10 | C9 | S6 | O8 | 57.5° | 170.0° |
| C10 | C9 | S6 | N5 | 57.4° | 76.4° |
| C10 | C9 | S6 | O7 | 173.0° | 37.1° |
| C9 | C10 | C11 | H8 | 176.3° | 180.0° |
| C10 | C9 | C14 | H9 | 179.2° | 179.7° |
| C19 | C18 | C17 | H17 | 180.0° | 179.9° |
| C19 | C18 | C17 | C15 | 178.7° | 179.9° |
| C18 | C19 | C20 | H11 | 178.5° | 180.0° |
| C18 | C17 | C15 | C13 | 178.3° | 166.2° |
| C18 | C17 | C15 | O16 | 3.7° | 13.9° |
| C17 | C18 | C19 | H10 | 179.6° | 180.0° |
| C17 | C15 | C13 | C14 | 178.3° | 166.2° |
| C17 | C15 | C13 | O16 | 177.9° | 179.9° |
| C15 | C17 | C18 | H17 | 1.4° | 0.0° |
| C13 | C14 | C9 | H9 | 180.0° | 179.7° |
| C13 | C14 | C9 | S6 | 179.3° | 179.7° |
| C14 | C13 | C15 | O16 | 3.8° | 13.9° |
| C15 | C13 | C14 | C9 | 179.7° | 179.9° |
| C15 | C13 | C14 | H9 | 0.3° | 0.4° |
| C14 | C9 | S6 | O8 | 121.1° | 10.3° |
| C14 | C9 | S6 | N5 | 124.0° | 103.3° |
| C14 | C9 | S6 | O7 | 8.4° | 143.2° |
| C14 | C9 | C10 | H7 | 177.2° | 179.9° |
| C9 | S6 | O8 | N5 | 114.9° | 114.1° |
| C9 | S6 | O8 | O7 | 123.3° | 122.9° |
| C9 | S6 | N5 | O7 | 116.2° | 113.5° |
| C9 | S6 | N5 | C2 | 82.2° | 67.9° |
| S6 | C9 | C10 | H7 | 1.4° | 0.4° |
| S6 | C9 | C14 | H9 | 0.7° | 0.0° |
| C9 | S6 | N5 | H16 | 40.2° | 112.1° |
| O8 | S6 | N5 | O7 | 128.9° | 132.9° |
| O8 | S6 | N5 | C2 | 162.8° | 45.7° |
| O8 | S6 | N5 | H16 | 74.8° | 134.3° |
| S6 | N5 | C2 | H16 | 122.4° | 180.0° |
| S6 | N5 | C2 | C4 | 175.3° | 174.4° |
| S6 | N5 | C2 | C1 | 55.5° | 54.4° |
| S6 | N5 | C2 | C3 | 66.4° | 65.6° |
| N5 | C2 | C4 | C1 | 122.0° | 120.0° |
| N5 | C2 | C4 | C3 | 119.8° | 120.0° |
| C2 | N5 | S6 | O7 | 33.9° | 178.6° |
| N5 | C2 | C1 | C3 | 122.6° | 120.0° |
| N5 | C2 | C1 | H1 | 180.0° | 73.1° |
| N5 | C2 | C1 | H2 | 60.0° | 47.0° |
| N5 | C2 | C1 | H3 | 60.0° | 166.9° |
| N5 | C2 | C3 | H4 | 180.0° | 171.5° |
| N5 | C2 | C3 | H5 | 60.0° | 51.6° |
| N5 | C2 | C3 | H6 | 60.0° | 68.4° |
| N5 | C2 | C4 | H13 | 180.0° | 60.0° |
| N5 | C2 | C4 | H14 | 60.0° | 60.0° |
| N5 | C2 | C4 | H15 | 60.0° | 180.0° |
| C4 | C2 | C1 | C3 | 117.5° | 120.0° |
| C4 | C2 | C1 | H1 | 60.1° | 166.9° |
| C4 | C2 | C1 | H2 | 179.9° | 73.0° |
| C4 | C2 | C1 | H3 | 59.9° | 46.9° |
| C4 | C2 | C3 | H4 | 61.3° | 51.5° |
| C4 | C2 | C3 | H5 | 58.6° | 68.4° |
| C4 | C2 | C3 | H6 | 178.7° | 171.5° |
| C2 | C4 | H13 | H14 | 120.0° | 120.0° |
| C2 | C4 | H13 | H15 | 120.0° | 120.0° |
| C2 | C4 | H14 | H15 | 120.0° | 120.0° |
| C4 | C2 | N5 | H16 | 52.9° | 5.6° |
| O7 | S6 | N5 | H16 | 156.4° | 1.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H4 | 56.4° | 68.5° |
| C1 | C2 | C3 | H5 | 176.4° | 171.5° |
| C1 | C2 | C3 | H6 | 63.6° | 51.5° |
| C1 | C2 | C4 | H13 | 58.0° | 60.0° |
| C1 | C2 | C4 | H14 | 62.1° | 180.0° |
| C1 | C2 | C4 | H15 | 178.0° | 60.0° |
| C1 | C2 | N5 | H16 | 66.9° | 125.6° |
| C3 | C2 | C1 | H1 | 57.4° | 46.9° |
| C3 | C2 | C1 | H2 | 62.6° | 166.9° |
| C3 | C2 | C1 | H3 | 177.4° | 73.1° |
| C2 | C3 | H4 | H5 | 120.0° | 119.9° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C3 | C2 | C4 | H13 | 60.2° | 180.0° |
| C3 | C2 | C4 | H14 | 179.7° | 60.0° |
| C3 | C2 | C4 | H15 | 59.8° | 60.0° |
| C3 | C2 | N5 | H16 | 171.2° | 114.4° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C11 | H8 | 3.6° | 0.1° |
| H10 | C19 | C20 | H11 | 1.5° | 0.0° |
| H10 | C19 | C18 | H17 | 0.4° | 0.0° |
| H11 | C20 | C21 | H12 | 1.3° | 0.1° |
| H13 | C4 | H14 | H15 | 120.0° | 120.0° |
