8NJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N22 | sing | 1.46Å | 1.44Å | |
| O23 | C19 | doub | 1.22Å | 1.22Å | |
| N22 | C19 | sing | 1.35Å | 1.39Å | |
| N22 | C17 | sing | 1.36Å | 1.38Å | |
| C19 | C16 | sing | 1.41Å | 1.43Å | |
| C17 | C18 | doub | 1.36Å | 1.34Å | |
| C16 | N21 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| N21 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.47Å | 1.41Å | |
| C18 | C12 | sing | 1.48Å | 1.46Å | |
| C13 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O24 | sing | 1.36Å | 1.40Å | |
| O24 | C14 | sing | 1.36Å | 1.38Å | |
| C14 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| N21 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | N22 | C19 | 120.0° | 118.9° |
| C20 | N22 | C17 | 116.4° | 118.9° |
| N22 | C20 | H8 | 109.5° | 109.5° |
| N22 | C20 | H9 | 109.4° | 109.5° |
| N22 | C20 | H10 | 109.5° | 109.5° |
| O23 | C19 | N22 | 125.9° | 119.7° |
| O23 | C19 | C16 | 121.9° | 119.7° |
| C19 | N22 | C17 | 123.6° | 122.2° |
| N22 | C19 | C16 | 112.3° | 120.6° |
| N22 | C17 | C18 | 122.3° | 121.0° |
| N22 | C17 | H7 | 118.9° | 119.5° |
| C19 | C16 | N21 | 128.7° | 134.1° |
| C19 | C16 | C13 | 124.9° | 118.8° |
| C17 | C18 | C13 | 117.8° | 118.7° |
| C17 | C18 | C12 | 118.9° | 120.7° |
| C18 | C17 | H7 | 118.9° | 119.5° |
| N21 | C16 | C13 | 106.4° | 107.1° |
| C16 | N21 | C11 | 110.6° | 108.9° |
| C16 | N21 | H16 | 124.7° | 125.6° |
| C16 | C13 | C18 | 119.2° | 118.6° |
| C16 | C13 | C10 | 109.2° | 106.9° |
| N21 | C11 | C10 | 107.8° | 109.4° |
| N21 | C11 | H15 | 126.1° | 125.3° |
| C11 | N21 | H16 | 124.7° | 125.6° |
| C2 | C6 | C12 | 120.0° | 119.9° |
| C6 | C2 | C5 | 119.9° | 120.2° |
| C2 | C6 | H3 | 120.0° | 120.1° |
| C6 | C2 | H12 | 120.0° | 119.8° |
| C6 | C12 | C18 | 119.7° | 120.2° |
| C6 | C12 | C15 | 120.0° | 119.7° |
| C12 | C6 | H3 | 120.0° | 120.0° |
| C13 | C18 | C12 | 123.3° | 120.7° |
| C18 | C13 | C10 | 131.6° | 134.5° |
| C18 | C12 | C15 | 120.3° | 120.1° |
| C13 | C10 | C11 | 106.0° | 107.7° |
| C13 | C10 | H6 | 127.0° | 126.2° |
| C2 | C5 | C9 | 120.3° | 120.4° |
| C2 | C5 | H2 | 119.8° | 119.8° |
| C5 | C2 | H12 | 120.1° | 119.9° |
| C12 | C15 | C9 | 119.9° | 119.7° |
| C12 | C15 | O24 | 117.2° | 120.1° |
| C11 | C10 | H6 | 127.0° | 126.1° |
| C10 | C11 | H15 | 126.1° | 125.3° |
| C5 | C9 | C15 | 120.0° | 120.1° |
| C9 | C5 | H2 | 119.9° | 119.8° |
| C5 | C9 | H14 | 120.0° | 120.0° |
| C9 | C15 | O24 | 122.9° | 120.1° |
| C15 | C9 | H14 | 120.0° | 120.0° |
| C15 | O24 | C14 | 120.9° | 118.0° |
| O24 | C14 | C8 | 119.0° | 120.0° |
| O24 | C14 | C7 | 119.5° | 120.1° |
| C8 | C14 | C7 | 121.4° | 119.9° |
| C14 | C8 | C4 | 119.2° | 120.0° |
| C14 | C8 | H5 | 120.4° | 120.0° |
| C14 | C7 | C3 | 119.1° | 120.0° |
| C14 | C7 | H4 | 120.5° | 120.0° |
| C8 | C4 | C1 | 119.8° | 120.0° |
| C8 | C4 | H1 | 120.1° | 120.0° |
| C4 | C8 | H5 | 120.4° | 120.0° |
| C7 | C3 | C1 | 119.9° | 120.0° |
| C3 | C7 | H4 | 120.4° | 120.0° |
| C7 | C3 | H13 | 120.1° | 120.0° |
| C4 | C1 | C3 | 120.6° | 120.2° |
| C1 | C4 | H1 | 120.1° | 120.0° |
| C4 | C1 | H11 | 119.7° | 119.9° |
| C3 | C1 | H11 | 119.7° | 119.9° |
| C1 | C3 | H13 | 120.0° | 120.0° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | N22 | C19 | O23 | 0.8° | 0.0° |
| C20 | N22 | C19 | C17 | 180.0° | 179.7° |
| C20 | N22 | C19 | C16 | 179.4° | 180.0° |
| C20 | N22 | C17 | C18 | 179.4° | 179.9° |
| C20 | N22 | C17 | H7 | 0.6° | 0.2° |
| N22 | C20 | H8 | H9 | 120.0° | 120.0° |
| N22 | C20 | H8 | H10 | 120.0° | 120.0° |
| N22 | C20 | H9 | H10 | 120.0° | 120.0° |
| O23 | C19 | N22 | C16 | 179.7° | 180.0° |
| O23 | C19 | N22 | C17 | 179.1° | 179.6° |
| O23 | C19 | C16 | N21 | 0.4° | 0.0° |
| O23 | C19 | C16 | C13 | 179.5° | 179.9° |
| C19 | N22 | C17 | C18 | 0.6° | 0.5° |
| N22 | C19 | C16 | N21 | 179.9° | 180.0° |
| N22 | C19 | C16 | C13 | 0.2° | 0.1° |
| C19 | N22 | C17 | H7 | 179.4° | 179.8° |
| C19 | N22 | C20 | H8 | 180.0° | 0.0° |
| C19 | N22 | C20 | H9 | 60.0° | 120.0° |
| C19 | N22 | C20 | H10 | 60.0° | 120.0° |
| C17 | N22 | C19 | C16 | 0.6° | 0.3° |
| N22 | C17 | C18 | H7 | 180.0° | 179.7° |
| N22 | C17 | C18 | C13 | 0.2° | 0.3° |
| N22 | C17 | C18 | C12 | 179.8° | 179.7° |
| C17 | N22 | C20 | H8 | 0.1° | 179.7° |
| C17 | N22 | C20 | H9 | 120.0° | 60.3° |
| C17 | N22 | C20 | H10 | 120.0° | 59.7° |
| C19 | C16 | N21 | C13 | 179.9° | 179.9° |
| C19 | C16 | N21 | C11 | 179.3° | 180.0° |
| C19 | C16 | C13 | C18 | 0.2° | 0.1° |
| C19 | C16 | C13 | C10 | 179.5° | 179.8° |
| C19 | C16 | N21 | H16 | 0.7° | 0.1° |
| C17 | C18 | C13 | C16 | 0.2° | 0.1° |
| C17 | C18 | C12 | C6 | 66.2° | 105.0° |
| C17 | C18 | C13 | C12 | 179.7° | 180.0° |
| C17 | C18 | C13 | C10 | 179.3° | 179.9° |
| C17 | C18 | C12 | C15 | 116.5° | 75.3° |
| C16 | N21 | C11 | H16 | 180.0° | 180.0° |
| N21 | C16 | C13 | C18 | 179.7° | 179.9° |
| N21 | C16 | C13 | C10 | 0.4° | 0.2° |
| C16 | N21 | C11 | C10 | 0.6° | 0.1° |
| C16 | N21 | C11 | H15 | 179.4° | 179.8° |
| C13 | C16 | N21 | C11 | 0.6° | 0.1° |
| C16 | C13 | C18 | C10 | 179.1° | 179.9° |
| C16 | C13 | C18 | C12 | 179.4° | 179.9° |
| C16 | C13 | C10 | C11 | 0.1° | 0.3° |
| C16 | C13 | C10 | H6 | 180.0° | 180.0° |
| C13 | C16 | N21 | H16 | 179.4° | 180.0° |
| N21 | C11 | C10 | C13 | 0.3° | 0.3° |
| N21 | C11 | C10 | H15 | 180.0° | 180.0° |
| N21 | C11 | C10 | H6 | 179.7° | 180.0° |
| C2 | C6 | C12 | H3 | 180.0° | 180.0° |
| C2 | C6 | C12 | C18 | 177.6° | 180.0° |
| C6 | C2 | C5 | H12 | 180.0° | 179.9° |
| C2 | C6 | C12 | C15 | 0.3° | 0.3° |
| C6 | C2 | C5 | C9 | 0.5° | 0.0° |
| C6 | C2 | C5 | H2 | 179.5° | 179.7° |
| C6 | C12 | C18 | C13 | 114.1° | 75.0° |
| C6 | C12 | C18 | C15 | 177.3° | 179.7° |
| C12 | C6 | C2 | C5 | 0.4° | 0.1° |
| C6 | C12 | C15 | C9 | 0.3° | 0.5° |
| C6 | C12 | C15 | O24 | 179.4° | 180.0° |
| C12 | C6 | C2 | H12 | 179.6° | 180.0° |
| C13 | C18 | C12 | C15 | 63.2° | 104.7° |
| C18 | C13 | C10 | C11 | 179.2° | 179.8° |
| C18 | C13 | C10 | H6 | 0.8° | 0.1° |
| C13 | C18 | C17 | H7 | 179.9° | 180.0° |
| C12 | C18 | C13 | C10 | 0.3° | 0.0° |
| C18 | C12 | C15 | C9 | 177.6° | 179.8° |
| C18 | C12 | C15 | O24 | 2.2° | 0.3° |
| C18 | C12 | C6 | H3 | 2.4° | 0.0° |
| C12 | C18 | C17 | H7 | 0.2° | 0.0° |
| C13 | C10 | C11 | H6 | 180.0° | 179.7° |
| C13 | C10 | C11 | H15 | 179.7° | 179.7° |
| C2 | C5 | C9 | H2 | 180.0° | 179.7° |
| C2 | C5 | C9 | C15 | 0.5° | 0.3° |
| C5 | C2 | C6 | H3 | 179.6° | 180.0° |
| C2 | C5 | C9 | H14 | 179.5° | 179.7° |
| C12 | C15 | C9 | C5 | 0.4° | 0.5° |
| C12 | C15 | C9 | O24 | 179.7° | 179.5° |
| C12 | C15 | O24 | C14 | 176.4° | 179.9° |
| C15 | C12 | C6 | H3 | 179.7° | 179.7° |
| C12 | C15 | C9 | H14 | 179.6° | 179.5° |
| C10 | C11 | N21 | H16 | 179.4° | 179.8° |
| C5 | C9 | C15 | H14 | 180.0° | 180.0° |
| C5 | C9 | C15 | O24 | 179.3° | 180.0° |
| C9 | C5 | C2 | H12 | 179.5° | 179.9° |
| C9 | C15 | O24 | C14 | 3.9° | 0.6° |
| C15 | C9 | C5 | H2 | 179.5° | 180.0° |
| C15 | O24 | C14 | C8 | 95.3° | 90.1° |
| C15 | O24 | C14 | C7 | 88.1° | 90.4° |
| O24 | C15 | C9 | H14 | 0.7° | 0.0° |
| O24 | C14 | C8 | C7 | 176.5° | 179.5° |
| O24 | C14 | C8 | C4 | 177.9° | 180.0° |
| O24 | C14 | C7 | C3 | 178.7° | 179.7° |
| O24 | C14 | C7 | H4 | 1.2° | 0.3° |
| O24 | C14 | C8 | H5 | 2.1° | 0.1° |
| C14 | C8 | C4 | H5 | 180.0° | 179.9° |
| C8 | C14 | C7 | C3 | 2.2° | 0.8° |
| C14 | C8 | C4 | C1 | 0.1° | 0.1° |
| C14 | C8 | C4 | H1 | 180.0° | 179.7° |
| C8 | C14 | C7 | H4 | 177.8° | 179.7° |
| C7 | C14 | C8 | C4 | 1.4° | 0.5° |
| C14 | C7 | C3 | H4 | 180.0° | 179.5° |
| C14 | C7 | C3 | C1 | 1.6° | 0.5° |
| C7 | C14 | C8 | H5 | 178.6° | 179.4° |
| C14 | C7 | C3 | H13 | 178.4° | 180.0° |
| C8 | C4 | C1 | H1 | 180.0° | 179.6° |
| C8 | C4 | C1 | C3 | 0.6° | 0.4° |
| C8 | C4 | C1 | H11 | 179.4° | 179.7° |
| C7 | C3 | C1 | C4 | 0.2° | 0.1° |
| C7 | C3 | C1 | H13 | 180.0° | 179.5° |
| C7 | C3 | C1 | H11 | 179.8° | 180.0° |
| C4 | C1 | C3 | H11 | 180.0° | 180.0° |
| C1 | C4 | C8 | H5 | 180.0° | 180.0° |
| C4 | C1 | C3 | H13 | 179.8° | 179.4° |
| C3 | C1 | C4 | H1 | 179.4° | 180.0° |
| C1 | C3 | C7 | H4 | 178.4° | 180.0° |
| H1 | C4 | C8 | H5 | 0.0° | 0.4° |
| H1 | C4 | C1 | H11 | 0.6° | 0.1° |
| H2 | C5 | C2 | H12 | 0.5° | 0.4° |
| H2 | C5 | C9 | H14 | 0.5° | 0.0° |
| H3 | C6 | C2 | H12 | 0.4° | 0.1° |
| H4 | C7 | C3 | H13 | 1.6° | 0.5° |
| H6 | C10 | C11 | H15 | 0.3° | 0.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H11 | C1 | C3 | H13 | 0.2° | 0.5° |
| H15 | C11 | N21 | H16 | 0.6° | 0.2° |
