490
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | N30 | sing | 1.47Å | 1.46Å | |
| C26 | N30 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| N30 | C29 | sing | 1.36Å | 1.36Å | Aromatic |
| C27 | C22 | doub | 1.41Å | 1.39Å | Aromatic |
| C27 | N28 | sing | 1.36Å | 1.38Å | Aromatic |
| C22 | C18 | sing | 1.48Å | 1.49Å | |
| O32 | C10 | doub | 1.22Å | 1.21Å | |
| C29 | N28 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | N13 | sing | 1.47Å | 1.43Å | |
| C18 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N13 | sing | 1.35Å | 1.40Å | |
| C10 | C11 | sing | 1.41Å | 1.48Å | |
| C20 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C9 | sing | 1.36Å | 1.37Å | |
| C19 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.33Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.34Å | |
| C21 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.41Å | |
| C12 | C8 | sing | 1.41Å | 1.44Å | |
| C8 | C3 | sing | 1.49Å | 1.43Å | |
| O15 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C3 | C2 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | N6 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | N5 | sing | 1.35Å | 1.36Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| N5 | C7 | sing | 1.47Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C26 | 114.5° | 120.1° |
| C23 | C24 | C25 | 122.3° | 120.6° |
| C23 | C24 | H8 | 118.8° | 119.7° |
| C24 | C23 | H11 | 122.8° | 120.0° |
| C23 | C26 | N30 | 131.8° | 134.0° |
| C23 | C26 | C27 | 123.3° | 120.0° |
| C26 | C23 | H11 | 122.7° | 119.9° |
| C24 | C25 | C22 | 123.0° | 120.4° |
| C25 | C24 | H8 | 118.8° | 119.7° |
| C24 | C25 | H9 | 118.5° | 119.9° |
| C31 | N30 | C26 | 126.8° | 126.4° |
| C31 | N30 | C29 | 124.4° | 126.3° |
| N30 | C31 | H16 | 109.5° | 109.5° |
| N30 | C31 | H17 | 109.4° | 109.5° |
| N30 | C31 | H18 | 109.4° | 109.4° |
| N30 | C26 | C27 | 104.9° | 106.0° |
| C26 | N30 | C29 | 108.8° | 107.3° |
| C26 | C27 | C22 | 122.0° | 119.4° |
| C26 | C27 | N28 | 108.9° | 107.1° |
| C25 | C22 | C27 | 114.8° | 119.5° |
| C25 | C22 | C18 | 123.5° | 120.3° |
| C22 | C25 | H9 | 118.5° | 119.8° |
| N30 | C29 | N28 | 109.4° | 110.0° |
| N30 | C29 | H12 | 125.3° | 125.0° |
| C22 | C27 | N28 | 129.1° | 133.6° |
| C27 | C22 | C18 | 121.6° | 120.2° |
| C27 | N28 | C29 | 107.9° | 109.7° |
| C22 | C18 | C20 | 120.8° | 120.1° |
| C22 | C18 | C19 | 123.5° | 120.1° |
| O32 | C10 | N13 | 125.4° | 119.9° |
| O32 | C10 | C11 | 116.5° | 119.9° |
| N28 | C29 | H12 | 125.3° | 125.0° |
| C14 | N13 | C10 | 119.4° | 119.5° |
| C14 | N13 | C9 | 117.8° | 119.6° |
| N13 | C14 | H19 | 109.5° | 109.5° |
| N13 | C14 | H20 | 109.5° | 109.5° |
| N13 | C14 | H21 | 109.5° | 109.4° |
| C20 | C18 | C19 | 115.6° | 119.8° |
| C18 | C20 | C17 | 123.7° | 119.9° |
| C18 | C20 | H6 | 118.2° | 120.1° |
| C18 | C19 | C21 | 122.1° | 119.9° |
| C18 | C19 | H10 | 119.0° | 120.0° |
| N13 | C10 | C11 | 118.0° | 120.2° |
| C10 | N13 | C9 | 122.8° | 120.9° |
| C10 | C11 | C12 | 115.1° | 119.4° |
| C10 | C11 | H14 | 122.5° | 120.3° |
| C20 | C17 | C16 | 119.1° | 120.0° |
| C20 | C17 | H5 | 120.5° | 120.0° |
| C17 | C20 | H6 | 118.2° | 120.0° |
| N13 | C9 | C8 | 120.2° | 120.6° |
| N13 | C9 | H15 | 119.9° | 119.7° |
| C19 | C21 | C16 | 120.1° | 120.1° |
| C19 | C21 | H7 | 119.9° | 119.9° |
| C21 | C19 | H10 | 118.9° | 120.1° |
| C11 | C12 | C8 | 125.7° | 119.2° |
| C11 | C12 | H13 | 117.1° | 120.4° |
| C12 | C11 | H14 | 122.4° | 120.3° |
| C17 | C16 | C21 | 119.4° | 120.2° |
| C17 | C16 | O15 | 117.4° | 119.9° |
| C16 | C17 | H5 | 120.5° | 120.0° |
| C9 | C8 | C12 | 118.0° | 119.7° |
| C9 | C8 | C3 | 123.6° | 120.1° |
| C8 | C9 | H15 | 119.9° | 119.7° |
| C21 | C16 | O15 | 123.2° | 119.9° |
| C16 | C21 | H7 | 119.9° | 120.0° |
| C16 | O15 | C1 | 112.1° | 117.0° |
| C12 | C8 | C3 | 118.2° | 120.1° |
| C8 | C12 | H13 | 117.1° | 120.5° |
| C8 | C3 | C2 | 129.4° | 126.2° |
| C8 | C3 | C4 | 125.3° | 126.2° |
| O15 | C1 | C2 | 105.4° | 109.4° |
| O15 | C1 | H22 | 110.5° | 109.4° |
| O15 | C1 | H23 | 110.5° | 109.5° |
| C1 | C2 | C3 | 126.1° | 125.9° |
| C1 | C2 | N6 | 121.2° | 126.0° |
| C2 | C1 | H22 | 110.5° | 109.5° |
| C2 | C1 | H23 | 110.4° | 109.5° |
| C2 | C3 | C4 | 105.2° | 107.6° |
| C3 | C2 | N6 | 112.7° | 108.1° |
| C3 | C4 | N5 | 104.5° | 107.6° |
| C3 | C4 | H1 | 127.8° | 126.2° |
| C2 | N6 | N5 | 101.4° | 108.5° |
| C4 | N5 | N6 | 116.2° | 108.2° |
| C4 | N5 | C7 | 123.6° | 125.9° |
| N5 | C4 | H1 | 127.7° | 126.2° |
| N6 | N5 | C7 | 120.2° | 125.9° |
| N5 | C7 | H2 | 109.5° | 109.5° |
| N5 | C7 | H3 | 109.5° | 109.5° |
| N5 | C7 | H4 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H16 | C31 | H17 | 109.5° | 109.5° |
| H16 | C31 | H18 | 109.5° | 109.5° |
| H17 | C31 | H18 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H21 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.4° | 109.5° |
| H22 | C1 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C26 | H11 | 180.0° | 179.8° |
| C23 | C24 | C25 | H8 | 180.0° | 179.9° |
| C24 | C23 | C26 | N30 | 178.9° | 179.7° |
| C24 | C23 | C26 | C27 | 0.9° | 0.2° |
| C23 | C24 | C25 | C22 | 0.4° | 0.0° |
| C23 | C24 | C25 | H9 | 179.6° | 180.0° |
| C26 | C23 | C24 | C25 | 1.1° | 0.2° |
| C23 | C26 | N30 | C31 | 3.1° | 0.1° |
| C23 | C26 | N30 | C27 | 178.2° | 179.9° |
| C23 | C26 | N30 | C29 | 178.9° | 180.0° |
| C23 | C26 | C27 | C22 | 0.1° | 0.0° |
| C23 | C26 | C27 | N28 | 179.7° | 180.0° |
| C26 | C23 | C24 | H8 | 178.9° | 179.7° |
| C24 | C25 | C22 | H9 | 180.0° | 180.0° |
| C24 | C25 | C22 | C27 | 0.5° | 0.2° |
| C24 | C25 | C22 | C18 | 178.8° | 180.0° |
| C25 | C24 | C23 | H11 | 178.9° | 180.0° |
| C31 | N30 | C26 | C29 | 178.0° | 180.0° |
| C31 | N30 | C26 | C27 | 178.6° | 180.0° |
| C31 | N30 | C29 | N28 | 177.9° | 180.0° |
| C31 | N30 | C29 | H12 | 2.1° | 0.0° |
| N30 | C31 | H16 | H17 | 120.0° | 120.0° |
| N30 | C31 | H16 | H18 | 120.0° | 120.0° |
| N30 | C31 | H17 | H18 | 119.9° | 120.0° |
| N30 | C26 | C27 | C22 | 178.5° | 180.0° |
| N30 | C26 | C27 | N28 | 1.2° | 0.1° |
| C26 | N30 | C29 | N28 | 0.2° | 0.0° |
| N30 | C26 | C23 | H11 | 1.1° | 0.1° |
| C26 | N30 | C29 | H12 | 179.8° | 179.9° |
| C26 | N30 | C31 | H16 | 180.0° | 89.9° |
| C26 | N30 | C31 | H17 | 60.0° | 150.1° |
| C26 | N30 | C31 | H18 | 60.0° | 30.1° |
| C26 | C27 | C22 | C25 | 0.6° | 0.3° |
| C27 | C26 | N30 | C29 | 0.7° | 0.1° |
| C26 | C27 | C22 | N28 | 179.7° | 179.9° |
| C26 | C27 | C22 | C18 | 178.6° | 179.9° |
| C26 | C27 | N28 | C29 | 1.4° | 0.1° |
| C27 | C26 | C23 | H11 | 179.1° | 180.0° |
| C25 | C22 | C27 | C18 | 179.3° | 179.8° |
| C25 | C22 | C27 | N28 | 179.7° | 179.8° |
| C25 | C22 | C18 | C20 | 127.9° | 49.9° |
| C25 | C22 | C18 | C19 | 51.6° | 130.1° |
| C22 | C25 | C24 | H8 | 179.6° | 179.9° |
| N30 | C29 | N28 | C27 | 0.9° | 0.0° |
| N30 | C29 | N28 | H12 | 180.0° | 180.0° |
| C29 | N30 | C31 | H16 | 2.3° | 90.0° |
| C29 | N30 | C31 | H17 | 122.3° | 30.0° |
| C29 | N30 | C31 | H18 | 117.7° | 150.0° |
| C22 | C27 | N28 | C29 | 178.3° | 180.0° |
| C27 | C22 | C18 | C20 | 51.4° | 130.3° |
| C27 | C22 | C18 | C19 | 129.1° | 49.7° |
| C27 | C22 | C25 | H9 | 179.5° | 179.7° |
| N28 | C27 | C22 | C18 | 1.0° | 0.0° |
| C27 | N28 | C29 | H12 | 179.0° | 180.0° |
| C22 | C18 | C20 | C19 | 179.5° | 180.0° |
| C22 | C18 | C20 | C17 | 179.5° | 180.0° |
| C22 | C18 | C19 | C21 | 179.4° | 179.7° |
| C22 | C18 | C20 | H6 | 0.5° | 0.0° |
| C18 | C22 | C25 | H9 | 1.2° | 0.1° |
| C22 | C18 | C19 | H10 | 0.6° | 0.2° |
| O32 | C10 | N13 | C14 | 2.0° | 0.0° |
| O32 | C10 | N13 | C11 | 179.5° | 179.9° |
| O32 | C10 | N13 | C9 | 178.5° | 179.7° |
| O32 | C10 | C11 | C12 | 179.7° | 179.7° |
| O32 | C10 | C11 | H14 | 0.3° | 0.2° |
| C14 | N13 | C10 | C9 | 176.5° | 179.7° |
| C14 | N13 | C10 | C11 | 178.5° | 180.0° |
| C14 | N13 | C9 | C8 | 178.9° | 179.8° |
| C14 | N13 | C9 | H15 | 1.1° | 0.3° |
| N13 | C14 | H19 | H20 | 120.0° | 120.1° |
| N13 | C14 | H19 | H21 | 120.0° | 119.9° |
| N13 | C14 | H20 | H21 | 120.0° | 119.9° |
| C18 | C20 | C17 | H6 | 180.0° | 180.0° |
| C20 | C18 | C19 | C21 | 0.1° | 0.2° |
| C18 | C20 | C17 | C16 | 0.8° | 0.0° |
| C18 | C20 | C17 | H5 | 179.3° | 179.7° |
| C20 | C18 | C19 | H10 | 179.9° | 179.7° |
| C19 | C18 | C20 | C17 | 0.0° | 0.0° |
| C18 | C19 | C21 | H10 | 180.0° | 179.5° |
| C18 | C19 | C21 | C16 | 0.5° | 0.5° |
| C19 | C18 | C20 | H6 | 180.0° | 180.0° |
| C18 | C19 | C21 | H7 | 179.5° | 180.0° |
| N13 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | N13 | C9 | C8 | 2.3° | 0.1° |
| N13 | C10 | C11 | H14 | 179.8° | 179.7° |
| C10 | N13 | C9 | H15 | 177.6° | 180.0° |
| C10 | N13 | C14 | H19 | 180.0° | 0.0° |
| C10 | N13 | C14 | H20 | 60.0° | 120.0° |
| C10 | N13 | C14 | H21 | 60.0° | 120.0° |
| C11 | C10 | N13 | C9 | 2.0° | 0.3° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | C8 | 1.3° | 0.1° |
| C10 | C11 | C12 | H13 | 178.7° | 179.9° |
| C20 | C17 | C16 | H5 | 180.0° | 179.7° |
| C20 | C17 | C16 | C21 | 1.4° | 0.2° |
| C20 | C17 | C16 | O15 | 179.5° | 179.7° |
| N13 | C9 | C8 | H15 | 180.0° | 179.9° |
| N13 | C9 | C8 | C12 | 0.9° | 0.1° |
| N13 | C9 | C8 | C3 | 177.2° | 180.0° |
| C9 | N13 | C14 | H19 | 3.3° | 179.7° |
| C9 | N13 | C14 | H20 | 123.3° | 60.3° |
| C9 | N13 | C14 | H21 | 116.7° | 59.7° |
| C19 | C21 | C16 | C17 | 1.3° | 0.5° |
| C19 | C21 | C16 | H7 | 180.0° | 179.5° |
| C19 | C21 | C16 | O15 | 179.6° | 179.5° |
| C11 | C12 | C8 | C9 | 1.0° | 0.1° |
| C11 | C12 | C8 | H13 | 180.0° | 180.0° |
| C11 | C12 | C8 | C3 | 175.5° | 180.0° |
| C17 | C16 | C21 | O15 | 179.1° | 179.9° |
| C17 | C16 | O15 | C1 | 166.8° | 180.0° |
| C16 | C17 | C20 | H6 | 179.3° | 180.0° |
| C17 | C16 | C21 | H7 | 178.7° | 180.0° |
| C9 | C8 | C12 | C3 | 176.5° | 179.8° |
| C9 | C8 | C3 | C2 | 25.5° | 105.2° |
| C9 | C8 | C3 | C4 | 157.4° | 74.8° |
| C9 | C8 | C12 | H13 | 179.0° | 179.8° |
| C21 | C16 | O15 | C1 | 14.1° | 0.1° |
| C21 | C16 | C17 | H5 | 178.6° | 179.9° |
| C16 | C21 | C19 | H10 | 179.5° | 180.0° |
| C16 | O15 | C1 | C2 | 166.7° | 180.0° |
| O15 | C16 | C17 | H5 | 0.5° | 0.0° |
| O15 | C16 | C21 | H7 | 0.4° | 0.1° |
| C16 | O15 | C1 | H22 | 73.9° | 60.1° |
| C16 | O15 | C1 | H23 | 47.4° | 60.0° |
| C12 | C8 | C3 | C2 | 150.8° | 74.9° |
| C12 | C8 | C3 | C4 | 26.4° | 105.1° |
| C8 | C12 | C11 | H14 | 178.7° | 180.0° |
| C12 | C8 | C9 | H15 | 179.1° | 179.8° |
| C8 | C3 | C2 | C1 | 2.5° | 0.0° |
| C8 | C3 | C2 | C4 | 177.6° | 180.0° |
| C8 | C3 | C2 | N6 | 178.5° | 180.0° |
| C8 | C3 | C4 | N5 | 178.5° | 180.0° |
| C8 | C3 | C4 | H1 | 1.5° | 0.3° |
| C3 | C8 | C12 | H13 | 4.5° | 0.0° |
| C3 | C8 | C9 | H15 | 2.8° | 0.1° |
| O15 | C1 | C2 | H22 | 119.4° | 120.0° |
| O15 | C1 | C2 | H23 | 119.4° | 120.0° |
| O15 | C1 | C2 | C3 | 77.6° | 90.0° |
| O15 | C1 | C2 | N6 | 101.3° | 89.9° |
| O15 | C1 | H22 | H23 | 121.9° | 120.0° |
| C1 | C2 | C3 | N6 | 178.9° | 179.9° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | N6 | N5 | 179.7° | 180.0° |
| C2 | C1 | H22 | H23 | 121.8° | 120.0° |
| C2 | C3 | C4 | N5 | 0.7° | 0.1° |
| C3 | C2 | N6 | N5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H1 | 179.3° | 179.7° |
| C3 | C2 | C1 | H22 | 163.0° | 150.0° |
| C3 | C2 | C1 | H23 | 41.8° | 30.0° |
| C4 | C3 | C2 | N6 | 0.9° | 0.1° |
| C3 | C4 | N5 | H1 | 180.0° | 179.6° |
| C3 | C4 | N5 | N6 | 0.4° | 0.0° |
| C3 | C4 | N5 | C7 | 179.6° | 179.7° |
| C2 | N6 | N5 | C4 | 0.2° | 0.0° |
| C2 | N6 | N5 | C7 | 179.1° | 179.8° |
| N6 | C2 | C1 | H22 | 18.1° | 30.0° |
| N6 | C2 | C1 | H23 | 139.4° | 150.1° |
| C4 | N5 | N6 | C7 | 179.2° | 179.8° |
| C4 | N5 | C7 | H2 | 179.2° | 90.0° |
| C4 | N5 | C7 | H3 | 59.2° | 150.0° |
| C4 | N5 | C7 | H4 | 60.8° | 30.0° |
| N6 | N5 | C4 | H1 | 179.6° | 179.7° |
| N6 | N5 | C7 | H2 | 0.0° | 90.3° |
| N6 | N5 | C7 | H3 | 120.0° | 29.7° |
| N6 | N5 | C7 | H4 | 120.0° | 149.7° |
| C7 | N5 | C4 | H1 | 0.4° | 0.1° |
| N5 | C7 | H2 | H3 | 120.0° | 120.0° |
| N5 | C7 | H2 | H4 | 120.0° | 120.0° |
| N5 | C7 | H3 | H4 | 120.0° | 120.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | C20 | H6 | 0.7° | 0.3° |
| H7 | C21 | C19 | H10 | 0.5° | 0.5° |
| H8 | C24 | C25 | H9 | 0.4° | 0.0° |
| H8 | C24 | C23 | H11 | 1.1° | 0.1° |
| H13 | C12 | C11 | H14 | 1.2° | 0.0° |
| H16 | C31 | H17 | H18 | 120.0° | 120.0° |
| H19 | C14 | H20 | H21 | 120.0° | 120.0° |
