A1JK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.51Å | 1.48Å | |
| C19 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.33Å | 1.36Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.37Å | Aromatic |
| C17 | S32 | sing | 1.76Å | 1.73Å | Aromatic |
| C31 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.37Å | |
| N15 | C14 | doub | 1.30Å | 1.31Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C27 | C26 | doub | 1.35Å | 1.36Å | Aromatic |
| C27 | N28 | sing | 1.35Å | 1.34Å | Aromatic |
| C25 | O24 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.51Å | 1.49Å | |
| C14 | S32 | sing | 1.71Å | 1.74Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.38Å | |
| C26 | N30 | sing | 1.34Å | 1.35Å | Aromatic |
| N28 | N29 | sing | 1.29Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | N12 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| N13 | C2 | sing | 1.35Å | 1.37Å | |
| N30 | N29 | doub | 1.29Å | 1.32Å | Aromatic |
| N12 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C5 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | S4 | sing | 1.76Å | 1.75Å | |
| C3 | S4 | sing | 1.81Å | 1.82Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.08Å | 1.08Å | |
| N28 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 120.6° | 120.1° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C21 | C20 | H1 | 119.7° | 119.9° |
| C20 | C21 | H16 | 119.7° | 120.0° |
| C20 | C19 | C18 | 120.8° | 120.0° |
| C20 | C19 | C31 | 118.9° | 120.1° |
| C19 | C20 | H1 | 119.7° | 119.9° |
| C21 | C22 | C23 | 118.9° | 120.0° |
| C21 | C22 | H2 | 120.6° | 120.0° |
| C22 | C21 | H16 | 119.7° | 120.0° |
| C19 | C18 | C17 | 115.4° | 109.4° |
| C18 | C19 | C31 | 120.3° | 119.9° |
| C19 | C18 | H3 | 108.0° | 109.5° |
| C19 | C18 | H4 | 108.0° | 109.4° |
| C18 | C17 | C16 | 126.4° | 126.0° |
| C18 | C17 | S32 | 124.7° | 126.0° |
| C17 | C18 | H3 | 108.0° | 109.5° |
| C17 | C18 | H4 | 108.0° | 109.5° |
| C19 | C31 | C23 | 120.2° | 119.9° |
| C19 | C31 | H20 | 120.0° | 120.1° |
| C22 | C23 | C31 | 120.8° | 119.9° |
| C22 | C23 | O24 | 120.8° | 120.1° |
| C23 | C22 | H2 | 120.5° | 120.0° |
| C17 | C16 | N15 | 117.3° | 114.6° |
| C16 | C17 | S32 | 108.8° | 108.0° |
| C17 | C16 | H5 | 121.3° | 122.7° |
| C16 | N15 | C14 | 109.6° | 117.0° |
| N15 | C16 | H5 | 121.4° | 122.7° |
| C17 | S32 | C14 | 89.1° | 90.4° |
| C31 | C23 | O24 | 118.4° | 120.1° |
| C23 | C31 | H20 | 119.9° | 120.0° |
| C23 | O24 | C25 | 118.2° | 117.0° |
| N15 | C14 | S32 | 115.2° | 110.1° |
| N15 | C14 | N13 | 119.8° | 124.9° |
| C11 | C10 | C9 | 122.0° | 120.4° |
| C11 | C10 | N12 | 116.7° | 120.4° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| C10 | C11 | H7 | 109.4° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C26 | C27 | N28 | 106.1° | 106.1° |
| C27 | C26 | C25 | 130.3° | 126.7° |
| C27 | C26 | N30 | 107.4° | 106.5° |
| C26 | C27 | H19 | 127.0° | 126.9° |
| C27 | N28 | N29 | 110.4° | 108.3° |
| N28 | C27 | H19 | 126.9° | 126.9° |
| C27 | N28 | H21 | 124.8° | 125.8° |
| O24 | C25 | C26 | 108.5° | 109.5° |
| O24 | C25 | H17 | 109.7° | 109.5° |
| O24 | C25 | H18 | 109.7° | 109.4° |
| C25 | C26 | N30 | 122.3° | 126.8° |
| C26 | C25 | H17 | 109.7° | 109.5° |
| C26 | C25 | H18 | 109.7° | 109.4° |
| S32 | C14 | N13 | 125.0° | 125.0° |
| C14 | N13 | C2 | 125.8° | 120.0° |
| C14 | N13 | H14 | 117.1° | 120.0° |
| C26 | N30 | N29 | 109.3° | 108.9° |
| N28 | N29 | N30 | 106.7° | 110.1° |
| N29 | N28 | H21 | 124.8° | 125.8° |
| C9 | C10 | N12 | 121.3° | 119.3° |
| C10 | C9 | C7 | 118.7° | 118.5° |
| C10 | C9 | H15 | 120.7° | 120.7° |
| C10 | N12 | C5 | 115.4° | 120.7° |
| C9 | C7 | C8 | 122.0° | 120.3° |
| C9 | C7 | N6 | 121.2° | 119.2° |
| C7 | C9 | H15 | 120.7° | 120.7° |
| N13 | C2 | O1 | 123.3° | 120.0° |
| N13 | C2 | C3 | 114.7° | 120.0° |
| C2 | N13 | H14 | 117.1° | 120.0° |
| N12 | C5 | N6 | 127.8° | 121.5° |
| N12 | C5 | S4 | 115.2° | 119.2° |
| C8 | C7 | N6 | 116.8° | 120.5° |
| C7 | C8 | H11 | 109.5° | 109.4° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | N6 | C5 | 115.6° | 120.8° |
| O1 | C2 | C3 | 121.9° | 120.0° |
| C2 | C3 | S4 | 118.9° | 109.4° |
| C2 | C3 | H9 | 107.1° | 109.5° |
| C2 | C3 | H10 | 107.1° | 109.5° |
| N6 | C5 | S4 | 117.0° | 119.2° |
| C5 | S4 | C3 | 101.8° | 100.0° |
| S4 | C3 | H9 | 107.1° | 109.4° |
| S4 | C3 | H10 | 107.1° | 109.4° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.6° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H13 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H1 | 180.0° | 179.7° |
| C20 | C21 | C22 | H16 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 178.5° | 180.0° |
| C21 | C20 | C19 | C31 | 0.1° | 0.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H2 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | C31 | 178.6° | 180.0° |
| C20 | C19 | C18 | C17 | 133.9° | 90.0° |
| C20 | C19 | C31 | C23 | 0.1° | 0.0° |
| C20 | C19 | C18 | H3 | 13.0° | 30.0° |
| C20 | C19 | C18 | H4 | 105.2° | 150.0° |
| C19 | C20 | C21 | H16 | 180.0° | 180.0° |
| C20 | C19 | C31 | H20 | 179.9° | 180.0° |
| C21 | C22 | C23 | H2 | 180.0° | 179.9° |
| C21 | C22 | C23 | C31 | 0.1° | 0.1° |
| C21 | C22 | C23 | O24 | 178.6° | 180.0° |
| C22 | C21 | C20 | H1 | 180.0° | 179.7° |
| C19 | C18 | C17 | H3 | 120.8° | 120.0° |
| C19 | C18 | C17 | H4 | 120.9° | 119.9° |
| C19 | C18 | C17 | C16 | 94.9° | 90.3° |
| C19 | C18 | C17 | S32 | 84.3° | 90.0° |
| C18 | C19 | C31 | C23 | 178.6° | 180.0° |
| C18 | C19 | C20 | H1 | 1.5° | 0.3° |
| C19 | C18 | H3 | H4 | 117.3° | 120.0° |
| C18 | C19 | C31 | H20 | 1.4° | 0.0° |
| C17 | C18 | C19 | C31 | 47.5° | 90.0° |
| C18 | C17 | C16 | S32 | 179.3° | 179.8° |
| C18 | C17 | C16 | N15 | 179.3° | 179.7° |
| C18 | C17 | S32 | C14 | 179.3° | 179.7° |
| C17 | C18 | H3 | H4 | 117.3° | 120.0° |
| C18 | C17 | C16 | H5 | 0.7° | 0.3° |
| C19 | C31 | C23 | C22 | 0.0° | 0.0° |
| C19 | C31 | C23 | H20 | 180.0° | 180.0° |
| C19 | C31 | C23 | O24 | 178.7° | 180.0° |
| C31 | C19 | C20 | H1 | 179.9° | 179.7° |
| C31 | C19 | C18 | H3 | 168.4° | 150.0° |
| C31 | C19 | C18 | H4 | 73.4° | 30.0° |
| C22 | C23 | C31 | O24 | 178.8° | 179.9° |
| C22 | C23 | O24 | C25 | 1.4° | 0.1° |
| C23 | C22 | C21 | H16 | 179.9° | 180.0° |
| C22 | C23 | C31 | H20 | 180.0° | 180.0° |
| C17 | C16 | N15 | H5 | 180.0° | 180.0° |
| C17 | C16 | N15 | C14 | 0.0° | 0.0° |
| C16 | C17 | S32 | C14 | 0.0° | 0.0° |
| C16 | C17 | C18 | H3 | 26.0° | 149.7° |
| C16 | C17 | C18 | H4 | 144.3° | 29.7° |
| N15 | C16 | C17 | S32 | 0.0° | 0.0° |
| C16 | N15 | C14 | S32 | 0.0° | 0.0° |
| C16 | N15 | C14 | N13 | 179.8° | 180.0° |
| C17 | S32 | C14 | N15 | 0.0° | 0.0° |
| C17 | S32 | C14 | N13 | 179.8° | 180.0° |
| S32 | C17 | C18 | H3 | 154.9° | 30.0° |
| S32 | C17 | C18 | H4 | 36.6° | 150.1° |
| S32 | C17 | C16 | H5 | 180.0° | 180.0° |
| C31 | C23 | O24 | C25 | 177.3° | 180.0° |
| C31 | C23 | C22 | H2 | 179.9° | 180.0° |
| C23 | O24 | C25 | C26 | 103.3° | 180.0° |
| O24 | C23 | C22 | H2 | 1.4° | 0.1° |
| C23 | O24 | C25 | H17 | 16.6° | 59.9° |
| C23 | O24 | C25 | H18 | 136.9° | 60.1° |
| O24 | C23 | C31 | H20 | 1.3° | 0.1° |
| N15 | C14 | S32 | N13 | 179.9° | 180.0° |
| N15 | C14 | N13 | C2 | 179.0° | 0.0° |
| C14 | N15 | C16 | H5 | 180.0° | 180.0° |
| N15 | C14 | N13 | H14 | 1.0° | 180.0° |
| C11 | C10 | C9 | N12 | 177.9° | 179.7° |
| C11 | C10 | C9 | C7 | 177.7° | 180.0° |
| C11 | C10 | N12 | C5 | 177.9° | 180.0° |
| C10 | C11 | H6 | H7 | 120.0° | 120.0° |
| C10 | C11 | H6 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| C11 | C10 | C9 | H15 | 2.3° | 0.0° |
| C26 | C27 | N28 | H19 | 180.0° | 180.0° |
| C27 | C26 | C25 | O24 | 119.1° | 0.2° |
| C27 | C26 | C25 | N30 | 179.6° | 179.7° |
| C26 | C27 | N28 | N29 | 0.0° | 0.0° |
| C27 | C26 | N30 | N29 | 0.0° | 0.5° |
| C27 | C26 | C25 | H17 | 0.7° | 120.3° |
| C27 | C26 | C25 | H18 | 121.0° | 119.7° |
| C26 | C27 | N28 | H21 | 180.0° | 180.0° |
| N28 | C27 | C26 | C25 | 179.6° | 180.0° |
| N28 | C27 | C26 | N30 | 0.0° | 0.2° |
| C27 | N28 | N29 | H21 | 180.0° | 179.9° |
| C27 | N28 | N29 | N30 | 0.0° | 0.3° |
| O24 | C25 | C26 | H17 | 119.8° | 120.1° |
| O24 | C25 | C26 | H18 | 119.8° | 119.9° |
| O24 | C25 | C26 | N30 | 60.4° | 179.9° |
| O24 | C25 | H17 | H18 | 120.5° | 119.9° |
| C25 | C26 | N30 | N29 | 179.6° | 179.8° |
| C26 | C25 | H17 | H18 | 120.5° | 120.0° |
| C25 | C26 | C27 | H19 | 0.4° | 0.1° |
| S32 | C14 | N13 | C2 | 0.8° | 180.0° |
| S32 | C14 | N13 | H14 | 179.2° | 0.0° |
| C14 | N13 | C2 | H14 | 180.0° | 180.0° |
| C14 | N13 | C2 | O1 | 13.7° | 0.0° |
| C14 | N13 | C2 | C3 | 168.9° | 180.0° |
| C26 | N30 | N29 | N28 | 0.0° | 0.5° |
| N30 | C26 | C25 | H17 | 179.7° | 60.0° |
| N30 | C26 | C25 | H18 | 59.4° | 60.0° |
| N30 | C26 | C27 | H19 | 180.0° | 179.7° |
| N29 | N28 | C27 | H19 | 180.0° | 180.0° |
| C10 | C9 | C7 | H15 | 180.0° | 179.9° |
| C9 | C10 | N12 | C5 | 0.1° | 0.3° |
| C10 | C9 | C7 | C8 | 179.7° | 180.0° |
| C10 | C9 | C7 | N6 | 0.1° | 0.1° |
| C9 | C10 | C11 | H6 | 178.0° | 90.0° |
| C9 | C10 | C11 | H7 | 62.0° | 150.0° |
| C9 | C10 | C11 | H8 | 58.0° | 30.0° |
| N12 | C10 | C9 | C7 | 0.2° | 0.2° |
| C10 | N12 | C5 | N6 | 0.0° | 0.0° |
| C10 | N12 | C5 | S4 | 178.5° | 179.7° |
| N12 | C10 | C11 | H6 | 0.0° | 90.3° |
| N12 | C10 | C11 | H7 | 120.0° | 29.7° |
| N12 | C10 | C11 | H8 | 120.0° | 149.7° |
| N12 | C10 | C9 | H15 | 179.8° | 179.7° |
| C9 | C7 | C8 | N6 | 179.6° | 179.9° |
| C9 | C7 | N6 | C5 | 0.0° | 0.3° |
| C9 | C7 | C8 | H11 | 179.6° | 90.1° |
| C9 | C7 | C8 | H12 | 60.4° | 150.0° |
| C9 | C7 | C8 | H13 | 59.6° | 30.0° |
| N13 | C2 | O1 | C3 | 177.2° | 180.0° |
| N13 | C2 | C3 | S4 | 79.5° | 180.0° |
| N13 | C2 | C3 | H9 | 41.9° | 60.0° |
| N13 | C2 | C3 | H10 | 159.2° | 60.1° |
| N30 | N29 | N28 | H21 | 180.0° | 179.7° |
| N12 | C5 | N6 | C7 | 0.1° | 0.3° |
| N12 | C5 | N6 | S4 | 178.5° | 179.8° |
| N12 | C5 | S4 | C3 | 17.0° | 0.2° |
| C8 | C7 | N6 | C5 | 179.6° | 179.8° |
| C7 | C8 | H11 | H12 | 120.0° | 119.9° |
| C7 | C8 | H11 | H13 | 120.0° | 120.1° |
| C7 | C8 | H12 | H13 | 120.0° | 120.1° |
| C8 | C7 | C9 | H15 | 0.3° | 0.1° |
| C7 | N6 | C5 | S4 | 178.4° | 179.9° |
| N6 | C7 | C8 | H11 | 0.0° | 90.0° |
| N6 | C7 | C8 | H12 | 120.0° | 29.9° |
| N6 | C7 | C8 | H13 | 120.0° | 150.0° |
| N6 | C7 | C9 | H15 | 179.9° | 180.0° |
| O1 | C2 | C3 | S4 | 103.1° | 0.0° |
| O1 | C2 | C3 | H9 | 135.6° | 119.9° |
| O1 | C2 | C3 | H10 | 18.2° | 119.9° |
| O1 | C2 | N13 | H14 | 166.3° | 180.0° |
| C2 | C3 | S4 | C5 | 87.5° | 180.0° |
| C2 | C3 | S4 | H9 | 121.3° | 120.0° |
| C2 | C3 | S4 | H10 | 121.3° | 119.9° |
| C2 | C3 | H9 | H10 | 115.8° | 120.0° |
| C3 | C2 | N13 | H14 | 11.1° | 0.0° |
| N6 | C5 | S4 | C3 | 161.7° | 180.0° |
| C5 | S4 | C3 | H9 | 33.9° | 60.0° |
| C5 | S4 | C3 | H10 | 151.2° | 60.1° |
| S4 | C3 | H9 | H10 | 115.7° | 120.0° |
| H1 | C20 | C21 | H16 | 0.0° | 0.2° |
| H2 | C22 | C21 | H16 | 0.1° | 0.1° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
| H11 | C8 | H12 | H13 | 120.0° | 120.0° |
| H19 | C27 | N28 | H21 | 0.1° | 0.0° |
