3SJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C32 | C31 | doub | 1.36Å | 1.37Å | Aromatic |
| C32 | C27 | sing | 1.40Å | 1.36Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.37Å | Aromatic |
| C25 | C27 | doub | 1.41Å | 1.36Å | Aromatic |
| C25 | C26 | sing | 1.36Å | 1.37Å | Aromatic |
| C27 | C28 | sing | 1.42Å | 1.38Å | Aromatic |
| C26 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C30 | C29 | doub | 1.36Å | 1.37Å | Aromatic |
| C28 | C29 | sing | 1.41Å | 1.37Å | Aromatic |
| C28 | N24 | doub | 1.34Å | 1.33Å | Aromatic |
| C22 | N24 | sing | 1.32Å | 1.33Å | Aromatic |
| C22 | C18 | sing | 1.48Å | 1.42Å | |
| C20 | C18 | doub | 1.40Å | 1.37Å | Aromatic |
| C20 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N5 | sing | 1.46Å | 1.45Å | |
| N6 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| N6 | C2 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.45Å | |
| C1 | O15 | sing | 1.43Å | 1.42Å | |
| N5 | C4 | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.36Å | |
| C4 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.49Å | 1.42Å | |
| C8 | C12 | sing | 1.41Å | 1.43Å | |
| C8 | C9 | doub | 1.36Å | 1.33Å | |
| C12 | C11 | doub | 1.36Å | 1.34Å | |
| C11 | C10 | sing | 1.40Å | 1.47Å | |
| C9 | N13 | sing | 1.36Å | 1.38Å | |
| N13 | C10 | sing | 1.35Å | 1.38Å | |
| N13 | C14 | sing | 1.47Å | 1.44Å | |
| C10 | O23 | doub | 1.22Å | 1.22Å | |
| C31 | H1 | sing | 1.08Å | 1.08Å | |
| C30 | H2 | sing | 1.08Å | 1.08Å | |
| C32 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C29 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C32 | C27 | 119.1° | 119.6° |
| C32 | C31 | C30 | 120.2° | 120.9° |
| C32 | C31 | H1 | 119.9° | 119.6° |
| C31 | C32 | H3 | 120.5° | 120.2° |
| C32 | C27 | C25 | 117.2° | 121.3° |
| C32 | C27 | C28 | 122.1° | 119.6° |
| C27 | C32 | H3 | 120.5° | 120.2° |
| C31 | C30 | C29 | 119.6° | 121.0° |
| C30 | C31 | H1 | 119.9° | 119.5° |
| C31 | C30 | H2 | 120.2° | 119.5° |
| C27 | C25 | C26 | 116.4° | 118.3° |
| C25 | C27 | C28 | 120.7° | 119.2° |
| C27 | C25 | H4 | 121.8° | 120.9° |
| C25 | C26 | C22 | 119.2° | 119.8° |
| C26 | C25 | H4 | 121.8° | 120.8° |
| C25 | C26 | H10 | 120.4° | 120.1° |
| C27 | C28 | C29 | 117.7° | 119.1° |
| C27 | C28 | N24 | 123.7° | 120.0° |
| C26 | C22 | N24 | 125.4° | 121.5° |
| C26 | C22 | C18 | 116.9° | 119.3° |
| C22 | C26 | H10 | 120.4° | 120.1° |
| C30 | C29 | C28 | 121.4° | 119.8° |
| C29 | C30 | H2 | 120.2° | 119.5° |
| C30 | C29 | H7 | 119.3° | 120.1° |
| C29 | C28 | N24 | 118.6° | 121.0° |
| C28 | C29 | H7 | 119.3° | 120.1° |
| C28 | N24 | C22 | 114.6° | 121.2° |
| N24 | C22 | C18 | 117.6° | 119.3° |
| C22 | C18 | C20 | 114.8° | 120.1° |
| C22 | C18 | C19 | 124.5° | 120.1° |
| C18 | C20 | C17 | 120.3° | 120.0° |
| C20 | C18 | C19 | 120.5° | 119.8° |
| C18 | C20 | H6 | 119.9° | 120.0° |
| C20 | C17 | C16 | 118.3° | 120.1° |
| C17 | C20 | H6 | 119.9° | 120.0° |
| C20 | C17 | H9 | 120.8° | 120.0° |
| C18 | C19 | C21 | 120.3° | 120.0° |
| C18 | C19 | H5 | 119.8° | 120.0° |
| C7 | N5 | N6 | 118.0° | 125.9° |
| C7 | N5 | C4 | 127.4° | 125.9° |
| N5 | C7 | H15 | 109.5° | 109.5° |
| N5 | C7 | H16 | 109.5° | 109.4° |
| N5 | C7 | H17 | 109.5° | 109.5° |
| N5 | N6 | C2 | 102.6° | 108.5° |
| N6 | N5 | C4 | 114.6° | 108.2° |
| N6 | C2 | C1 | 117.9° | 125.9° |
| N6 | C2 | C3 | 113.1° | 108.2° |
| C17 | C16 | C21 | 123.3° | 120.1° |
| C17 | C16 | O15 | 114.4° | 119.9° |
| C16 | C17 | H9 | 120.8° | 120.0° |
| C19 | C21 | C16 | 117.3° | 120.1° |
| C21 | C19 | H5 | 119.9° | 120.0° |
| C19 | C21 | H8 | 121.3° | 120.0° |
| C2 | C1 | O15 | 111.0° | 109.5° |
| C1 | C2 | C3 | 129.0° | 126.0° |
| C2 | C1 | H21 | 109.1° | 109.5° |
| C2 | C1 | H22 | 109.1° | 109.5° |
| C1 | O15 | C16 | 97.2° | 117.0° |
| O15 | C1 | H21 | 109.1° | 109.5° |
| O15 | C1 | H22 | 109.1° | 109.4° |
| N5 | C4 | C3 | 105.2° | 107.6° |
| N5 | C4 | H11 | 127.4° | 126.2° |
| C2 | C3 | C4 | 104.4° | 107.6° |
| C2 | C3 | C8 | 127.3° | 126.2° |
| C21 | C16 | O15 | 122.3° | 119.9° |
| C16 | C21 | H8 | 121.3° | 120.0° |
| C4 | C3 | C8 | 128.2° | 126.2° |
| C3 | C4 | H11 | 127.4° | 126.2° |
| C3 | C8 | C12 | 119.7° | 120.2° |
| C3 | C8 | C9 | 124.3° | 120.1° |
| C12 | C8 | C9 | 116.0° | 119.7° |
| C8 | C12 | C11 | 126.9° | 119.2° |
| C8 | C12 | H12 | 116.6° | 120.4° |
| C8 | C9 | N13 | 120.9° | 120.5° |
| C8 | C9 | H14 | 119.6° | 119.8° |
| C12 | C11 | C10 | 115.7° | 119.4° |
| C11 | C12 | H12 | 116.6° | 120.4° |
| C12 | C11 | H13 | 122.1° | 120.3° |
| C11 | C10 | N13 | 116.3° | 120.3° |
| C11 | C10 | O23 | 118.2° | 119.8° |
| C10 | C11 | H13 | 122.1° | 120.3° |
| C9 | N13 | C10 | 124.2° | 120.8° |
| C9 | N13 | C14 | 118.2° | 119.6° |
| N13 | C9 | H14 | 119.6° | 119.7° |
| C10 | N13 | C14 | 117.6° | 119.6° |
| N13 | C10 | O23 | 125.5° | 119.9° |
| N13 | C14 | H18 | 109.5° | 109.4° |
| N13 | C14 | H19 | 109.5° | 109.4° |
| N13 | C14 | H20 | 109.5° | 109.4° |
| H15 | C7 | H16 | 109.5° | 109.5° |
| H15 | C7 | H17 | 109.5° | 109.5° |
| H16 | C7 | H17 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.4° | 109.5° |
| H18 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H21 | C1 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C32 | C27 | H3 | 180.0° | 179.9° |
| C32 | C31 | C30 | H1 | 180.0° | 179.6° |
| C31 | C32 | C27 | C25 | 179.8° | 180.0° |
| C31 | C32 | C27 | C28 | 0.0° | 0.5° |
| C32 | C31 | C30 | C29 | 0.1° | 0.4° |
| C32 | C31 | C30 | H2 | 179.9° | 179.6° |
| C27 | C32 | C31 | C30 | 0.1° | 0.1° |
| C32 | C27 | C25 | C28 | 179.7° | 179.5° |
| C32 | C27 | C25 | C26 | 179.8° | 180.0° |
| C32 | C27 | C28 | C29 | 0.3° | 0.8° |
| C32 | C27 | C28 | N24 | 179.3° | 180.0° |
| C27 | C32 | C31 | H1 | 179.9° | 179.7° |
| C32 | C27 | C25 | H4 | 0.2° | 0.1° |
| C31 | C30 | C29 | H2 | 180.0° | 180.0° |
| C31 | C30 | C29 | C28 | 0.4° | 0.1° |
| C30 | C31 | C32 | H3 | 180.0° | 180.0° |
| C31 | C30 | C29 | H7 | 179.6° | 179.9° |
| C27 | C25 | C26 | H4 | 180.0° | 180.0° |
| C27 | C25 | C26 | C22 | 0.4° | 0.2° |
| C25 | C27 | C28 | C29 | 180.0° | 179.7° |
| C25 | C27 | C28 | N24 | 1.0° | 0.5° |
| C25 | C27 | C32 | H3 | 0.2° | 0.0° |
| C27 | C25 | C26 | H10 | 179.6° | 180.0° |
| C26 | C25 | C27 | C28 | 0.1° | 0.6° |
| C25 | C26 | C22 | H10 | 180.0° | 179.8° |
| C25 | C26 | C22 | N24 | 0.0° | 0.3° |
| C25 | C26 | C22 | C18 | 176.4° | 180.0° |
| C27 | C28 | C29 | C30 | 0.5° | 0.5° |
| C27 | C28 | C29 | N24 | 179.1° | 179.2° |
| C27 | C28 | N24 | C22 | 1.3° | 0.0° |
| C28 | C27 | C32 | H3 | 179.9° | 179.4° |
| C28 | C27 | C25 | H4 | 179.9° | 179.4° |
| C27 | C28 | C29 | H7 | 179.5° | 179.5° |
| C26 | C22 | N24 | C28 | 0.8° | 0.4° |
| C26 | C22 | N24 | C18 | 176.4° | 179.7° |
| C26 | C22 | C18 | C20 | 17.6° | 180.0° |
| C26 | C22 | C18 | C19 | 157.2° | 0.1° |
| C22 | C26 | C25 | H4 | 179.6° | 179.8° |
| C30 | C29 | C28 | H7 | 180.0° | 180.0° |
| C30 | C29 | C28 | N24 | 179.5° | 179.7° |
| C29 | C30 | C31 | H1 | 179.9° | 180.0° |
| C29 | C28 | N24 | C22 | 179.7° | 179.2° |
| C28 | C29 | C30 | H2 | 179.6° | 180.0° |
| C28 | N24 | C22 | C18 | 177.2° | 179.9° |
| N24 | C28 | C29 | H7 | 0.5° | 0.3° |
| N24 | C22 | C18 | C20 | 165.7° | 0.3° |
| N24 | C22 | C18 | C19 | 19.5° | 179.6° |
| N24 | C22 | C26 | H10 | 180.0° | 179.5° |
| C22 | C18 | C20 | C19 | 175.1° | 179.9° |
| C22 | C18 | C20 | C17 | 175.3° | 179.5° |
| C22 | C18 | C19 | C21 | 174.1° | 179.9° |
| C22 | C18 | C19 | H5 | 5.9° | 0.2° |
| C22 | C18 | C20 | H6 | 4.7° | 0.1° |
| C18 | C22 | C26 | H10 | 3.6° | 0.2° |
| C18 | C20 | C17 | H6 | 180.0° | 179.4° |
| C18 | C20 | C17 | C16 | 1.1° | 0.8° |
| C20 | C18 | C19 | C21 | 0.4° | 0.1° |
| C20 | C18 | C19 | H5 | 179.5° | 179.7° |
| C18 | C20 | C17 | H9 | 178.9° | 180.0° |
| C17 | C20 | C18 | C19 | 0.3° | 0.6° |
| C20 | C17 | C16 | H9 | 180.0° | 179.1° |
| C20 | C17 | C16 | C21 | 1.3° | 0.6° |
| C20 | C17 | C16 | O15 | 178.0° | 180.0° |
| C18 | C19 | C21 | H5 | 180.0° | 179.7° |
| C18 | C19 | C21 | C16 | 0.3° | 0.2° |
| C19 | C18 | C20 | H6 | 179.7° | 180.0° |
| C18 | C19 | C21 | H8 | 179.7° | 179.8° |
| C7 | N5 | N6 | C4 | 178.7° | 179.6° |
| C7 | N5 | N6 | C2 | 179.0° | 180.0° |
| C7 | N5 | C4 | C3 | 179.0° | 180.0° |
| C7 | N5 | C4 | H11 | 1.0° | 0.3° |
| N5 | C7 | H15 | H16 | 120.0° | 120.0° |
| N5 | C7 | H15 | H17 | 120.0° | 120.0° |
| N5 | C7 | H16 | H17 | 120.0° | 119.9° |
| N5 | N6 | C2 | C1 | 179.9° | 179.7° |
| N5 | N6 | C2 | C3 | 0.0° | 0.2° |
| N6 | N5 | C4 | C3 | 0.5° | 0.4° |
| N6 | N5 | C4 | H11 | 179.5° | 179.9° |
| N6 | N5 | C7 | H15 | 0.0° | 90.1° |
| N6 | N5 | C7 | H16 | 120.0° | 149.9° |
| N6 | N5 | C7 | H17 | 120.0° | 30.0° |
| N6 | C2 | C1 | C3 | 179.9° | 180.0° |
| N6 | C2 | C1 | O15 | 157.0° | 90.0° |
| C2 | N6 | N5 | C4 | 0.4° | 0.4° |
| N6 | C2 | C3 | C4 | 0.3° | 0.0° |
| N6 | C2 | C3 | C8 | 178.0° | 179.9° |
| N6 | C2 | C1 | H21 | 82.7° | 30.0° |
| N6 | C2 | C1 | H22 | 36.8° | 150.1° |
| C17 | C16 | C21 | C19 | 0.6° | 0.0° |
| C17 | C16 | O15 | C1 | 85.0° | 180.0° |
| C17 | C16 | C21 | O15 | 179.2° | 179.4° |
| C16 | C17 | C20 | H6 | 178.9° | 179.7° |
| C17 | C16 | C21 | H8 | 179.4° | 180.0° |
| C19 | C21 | C16 | H8 | 180.0° | 180.0° |
| C19 | C21 | C16 | O15 | 178.6° | 179.4° |
| C2 | C1 | O15 | H21 | 120.2° | 120.1° |
| C2 | C1 | O15 | H22 | 120.3° | 119.9° |
| C2 | C1 | O15 | C16 | 177.5° | 180.0° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | C8 | 2.1° | 0.1° |
| C2 | C1 | H21 | H22 | 119.3° | 120.0° |
| O15 | C1 | C2 | C3 | 22.9° | 90.0° |
| C1 | O15 | C16 | C21 | 94.3° | 0.6° |
| O15 | C1 | H21 | H22 | 119.3° | 120.0° |
| N5 | C4 | C3 | C2 | 0.5° | 0.3° |
| N5 | C4 | C3 | H11 | 180.0° | 179.7° |
| N5 | C4 | C3 | C8 | 178.1° | 179.8° |
| C4 | N5 | C7 | H15 | 178.4° | 90.4° |
| C4 | N5 | C7 | H16 | 58.4° | 29.6° |
| C4 | N5 | C7 | H17 | 61.5° | 149.5° |
| C2 | C3 | C4 | C8 | 177.7° | 179.9° |
| C2 | C3 | C8 | C12 | 20.2° | 75.0° |
| C2 | C3 | C8 | C9 | 156.8° | 105.0° |
| C2 | C3 | C4 | H11 | 179.5° | 180.0° |
| C3 | C2 | C1 | H21 | 97.4° | 150.0° |
| C3 | C2 | C1 | H22 | 143.1° | 29.9° |
| C16 | C21 | C19 | H5 | 179.7° | 180.0° |
| C21 | C16 | C17 | H9 | 178.7° | 179.7° |
| O15 | C16 | C21 | H8 | 1.4° | 0.5° |
| O15 | C16 | C17 | H9 | 2.0° | 0.9° |
| C16 | O15 | C1 | H21 | 62.3° | 60.0° |
| C16 | O15 | C1 | H22 | 57.2° | 60.0° |
| C4 | C3 | C8 | C12 | 162.6° | 105.0° |
| C4 | C3 | C8 | C9 | 20.4° | 75.0° |
| C3 | C8 | C12 | C9 | 177.3° | 180.0° |
| C3 | C8 | C12 | C11 | 176.6° | 180.0° |
| C3 | C8 | C9 | N13 | 177.7° | 179.5° |
| C8 | C3 | C4 | H11 | 1.9° | 0.1° |
| C3 | C8 | C12 | H12 | 3.5° | 0.2° |
| C3 | C8 | C9 | H14 | 2.3° | 0.2° |
| C8 | C12 | C11 | H12 | 180.0° | 179.8° |
| C8 | C12 | C11 | C10 | 0.8° | 0.2° |
| C12 | C8 | C9 | N13 | 0.6° | 0.5° |
| C8 | C12 | C11 | H13 | 179.2° | 179.8° |
| C12 | C8 | C9 | H14 | 179.4° | 179.8° |
| C9 | C8 | C12 | C11 | 0.7° | 0.0° |
| C8 | C9 | N13 | H14 | 180.0° | 179.3° |
| C8 | C9 | N13 | C10 | 1.8° | 0.8° |
| C8 | C9 | N13 | C14 | 180.0° | 180.0° |
| C9 | C8 | C12 | H12 | 179.3° | 179.8° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | N13 | 0.3° | 0.0° |
| C12 | C11 | C10 | O23 | 179.8° | 180.0° |
| C11 | C10 | N13 | C9 | 1.6° | 0.5° |
| C11 | C10 | N13 | O23 | 179.5° | 180.0° |
| C11 | C10 | N13 | C14 | 179.8° | 179.7° |
| C10 | C11 | C12 | H12 | 179.2° | 180.0° |
| C9 | N13 | C10 | C14 | 178.3° | 179.2° |
| C9 | N13 | C10 | O23 | 178.9° | 179.4° |
| C9 | N13 | C14 | H18 | 180.0° | 90.0° |
| C9 | N13 | C14 | H19 | 60.0° | 150.0° |
| C9 | N13 | C14 | H20 | 60.0° | 30.0° |
| N13 | C10 | C11 | H13 | 179.7° | 180.0° |
| C10 | N13 | C9 | H14 | 178.3° | 179.9° |
| C10 | N13 | C14 | H18 | 1.7° | 90.8° |
| C10 | N13 | C14 | H19 | 121.7° | 29.2° |
| C10 | N13 | C14 | H20 | 118.3° | 149.2° |
| C14 | N13 | C10 | O23 | 0.7° | 0.3° |
| C14 | N13 | C9 | H14 | 0.0° | 0.8° |
| N13 | C14 | H18 | H19 | 120.0° | 120.0° |
| N13 | C14 | H18 | H20 | 120.0° | 120.0° |
| N13 | C14 | H19 | H20 | 120.0° | 120.0° |
| O23 | C10 | C11 | H13 | 0.2° | 0.0° |
| H1 | C31 | C30 | H2 | 0.1° | 0.0° |
| H1 | C31 | C32 | H3 | 0.0° | 0.3° |
| H2 | C30 | C29 | H7 | 0.4° | 0.0° |
| H4 | C25 | C26 | H10 | 0.4° | 0.0° |
| H5 | C19 | C21 | H8 | 0.3° | 0.0° |
| H6 | C20 | C17 | H9 | 1.1° | 0.6° |
| H12 | C12 | C11 | H13 | 0.8° | 0.0° |
| H15 | C7 | H16 | H17 | 120.0° | 120.1° |
| H18 | C14 | H19 | H20 | 120.0° | 120.1° |
