8JP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| O15 | C12 | sing | 1.36Å | 1.37Å | |
| N16 | C7 | sing | 1.39Å | 1.39Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C9 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | C17 | sing | 1.48Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C22 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | N21 | sing | 1.31Å | 1.32Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| N21 | C20 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C23 | sing | 1.48Å | 1.48Å | |
| N25 | C23 | sing | 1.35Å | 1.34Å | |
| N25 | C26 | sing | 1.47Å | 1.46Å | |
| C23 | O24 | doub | 1.22Å | 1.22Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| O15 | H11 | sing | 0.97Å | 0.95Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C11 | C10 | C9 | 119.6° | 119.9° |
| C10 | C11 | H3 | 119.8° | 120.0° |
| C11 | C10 | H4 | 120.2° | 120.0° |
| C11 | C12 | O15 | 119.1° | 119.9° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C12 | C11 | H3 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C10 | C9 | C14 | 119.7° | 119.8° |
| C9 | C10 | H4 | 120.2° | 120.0° |
| O15 | C12 | C13 | 120.2° | 120.0° |
| C12 | O15 | H11 | 109.5° | 114.0° |
| N16 | C7 | N6 | 118.7° | 119.6° |
| N16 | C7 | C8 | 120.6° | 119.7° |
| C7 | N16 | H12 | 109.5° | 120.0° |
| C7 | N16 | H13 | 109.5° | 120.0° |
| C12 | C13 | C14 | 118.4° | 120.1° |
| C12 | C13 | H5 | 120.8° | 119.9° |
| C8 | C9 | C14 | 120.0° | 120.1° |
| C9 | C8 | C7 | 119.6° | 120.5° |
| C9 | C8 | C3 | 122.2° | 120.5° |
| C9 | C14 | C13 | 121.2° | 119.9° |
| C9 | C14 | H1 | 119.4° | 120.0° |
| N6 | C7 | C8 | 120.7° | 120.7° |
| C7 | N6 | C5 | 122.7° | 121.9° |
| C7 | C8 | C3 | 118.3° | 119.0° |
| N6 | C5 | C4 | 120.6° | 120.9° |
| N6 | C5 | H2 | 119.7° | 119.5° |
| C8 | C3 | C4 | 118.3° | 118.3° |
| C8 | C3 | C2 | 121.4° | 120.9° |
| C13 | C14 | H1 | 119.4° | 120.1° |
| C14 | C13 | H5 | 120.8° | 120.0° |
| C5 | C4 | C3 | 119.4° | 119.2° |
| C5 | C4 | C17 | 117.7° | 120.4° |
| C4 | C5 | H2 | 119.7° | 119.5° |
| C4 | C3 | C2 | 120.3° | 120.8° |
| C3 | C4 | C17 | 122.9° | 120.4° |
| C3 | C2 | C1 | 107.9° | 109.5° |
| C3 | C2 | H9 | 109.9° | 109.5° |
| C3 | C2 | H10 | 109.9° | 109.5° |
| C4 | C17 | C22 | 123.3° | 120.4° |
| C4 | C17 | C18 | 117.9° | 120.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| C1 | C2 | H9 | 109.9° | 109.5° |
| C1 | C2 | H10 | 109.9° | 109.5° |
| C17 | C22 | N21 | 120.4° | 120.8° |
| C22 | C17 | C18 | 118.9° | 119.1° |
| C17 | C22 | H16 | 119.8° | 119.6° |
| C22 | N21 | C20 | 121.8° | 121.8° |
| N21 | C22 | H16 | 119.8° | 119.6° |
| C17 | C18 | C19 | 119.3° | 118.4° |
| C17 | C18 | H14 | 120.4° | 120.8° |
| N21 | C20 | C19 | 121.0° | 120.8° |
| N21 | C20 | C23 | 121.7° | 119.6° |
| C18 | C19 | C20 | 118.7° | 119.2° |
| C19 | C18 | H14 | 120.3° | 120.8° |
| C18 | C19 | H15 | 120.7° | 120.4° |
| C19 | C20 | C23 | 117.3° | 119.6° |
| C20 | C19 | H15 | 120.7° | 120.4° |
| C20 | C23 | N25 | 121.8° | 120.0° |
| C20 | C23 | O24 | 119.4° | 120.0° |
| C23 | N25 | C26 | 118.3° | 120.0° |
| N25 | C23 | O24 | 118.8° | 120.0° |
| C23 | N25 | H17 | 120.9° | 120.0° |
| C26 | N25 | H17 | 120.9° | 120.0° |
| N25 | C26 | H18 | 109.5° | 109.5° |
| N25 | C26 | H19 | 109.4° | 109.5° |
| N25 | C26 | H20 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.4° |
| H12 | N16 | H13 | 109.5° | 120.0° |
| H18 | C26 | H19 | 109.5° | 109.4° |
| H18 | C26 | H20 | 109.4° | 109.5° |
| H19 | C26 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H3 | 180.0° | 179.7° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | O15 | 179.2° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.4° |
| C11 | C10 | C9 | C8 | 179.2° | 180.0° |
| C11 | C10 | C9 | C14 | 0.8° | 0.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.4° |
| C11 | C12 | O15 | C13 | 178.2° | 179.6° |
| C11 | C12 | C13 | C14 | 2.0° | 0.1° |
| C12 | C11 | C10 | H4 | 179.5° | 179.7° |
| C11 | C12 | C13 | H5 | 178.1° | 180.0° |
| C11 | C12 | O15 | H11 | 180.0° | 90.0° |
| C10 | C9 | C8 | C14 | 178.4° | 180.0° |
| C10 | C9 | C8 | C7 | 68.3° | 115.0° |
| C10 | C9 | C8 | C3 | 112.9° | 64.8° |
| C10 | C9 | C14 | C13 | 1.8° | 0.2° |
| C10 | C9 | C14 | H1 | 178.2° | 180.0° |
| C9 | C10 | C11 | H3 | 179.5° | 180.0° |
| O15 | C12 | C13 | C14 | 179.9° | 179.7° |
| O15 | C12 | C11 | H3 | 0.8° | 0.3° |
| O15 | C12 | C13 | H5 | 0.1° | 0.4° |
| N16 | C7 | C8 | C9 | 1.8° | 0.2° |
| N16 | C7 | N6 | C8 | 179.4° | 179.8° |
| N16 | C7 | N6 | C5 | 179.0° | 180.0° |
| N16 | C7 | C8 | C3 | 179.4° | 180.0° |
| C7 | N16 | H12 | H13 | 120.0° | 179.9° |
| C12 | C13 | C14 | C9 | 2.3° | 0.2° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | H1 | 177.7° | 179.9° |
| C13 | C12 | C11 | H3 | 178.9° | 179.9° |
| C13 | C12 | O15 | H11 | 1.8° | 90.4° |
| C9 | C8 | C7 | N6 | 178.8° | 180.0° |
| C9 | C8 | C7 | C3 | 178.8° | 179.8° |
| C8 | C9 | C14 | C13 | 179.8° | 179.7° |
| C9 | C8 | C3 | C4 | 179.2° | 179.8° |
| C9 | C8 | C3 | C2 | 0.2° | 0.3° |
| C8 | C9 | C14 | H1 | 0.2° | 0.0° |
| C8 | C9 | C10 | H4 | 0.8° | 0.1° |
| C14 | C9 | C8 | C7 | 110.1° | 65.0° |
| C14 | C9 | C8 | C3 | 68.7° | 115.2° |
| C9 | C14 | C13 | H1 | 180.0° | 179.7° |
| C14 | C9 | C10 | H4 | 179.2° | 180.0° |
| C9 | C14 | C13 | H5 | 177.7° | 179.7° |
| N6 | C7 | C8 | C3 | 0.0° | 0.2° |
| C7 | N6 | C5 | C4 | 0.5° | 0.0° |
| C7 | N6 | C5 | H2 | 179.6° | 180.0° |
| N6 | C7 | N16 | H12 | 0.0° | 0.1° |
| N6 | C7 | N16 | H13 | 120.0° | 180.0° |
| C8 | C7 | N6 | C5 | 0.4° | 0.2° |
| C7 | C8 | C3 | C4 | 0.4° | 0.0° |
| C7 | C8 | C3 | C2 | 179.0° | 180.0° |
| C8 | C7 | N16 | H12 | 179.4° | 179.7° |
| C8 | C7 | N16 | H13 | 60.6° | 0.2° |
| N6 | C5 | C4 | H2 | 180.0° | 180.0° |
| N6 | C5 | C4 | C3 | 0.1° | 0.3° |
| N6 | C5 | C4 | C17 | 178.5° | 180.0° |
| C8 | C3 | C4 | C5 | 0.3° | 0.3° |
| C8 | C3 | C4 | C2 | 179.3° | 180.0° |
| C8 | C3 | C4 | C17 | 178.8° | 179.9° |
| C8 | C3 | C2 | C1 | 96.4° | 90.0° |
| C8 | C3 | C2 | H9 | 143.8° | 150.0° |
| C8 | C3 | C2 | H10 | 23.3° | 30.0° |
| C5 | C4 | C3 | C17 | 178.5° | 179.7° |
| C5 | C4 | C3 | C2 | 179.0° | 179.7° |
| C5 | C4 | C17 | C22 | 102.4° | 129.7° |
| C5 | C4 | C17 | C18 | 77.5° | 50.0° |
| C4 | C3 | C2 | C1 | 82.9° | 90.0° |
| C3 | C4 | C17 | C22 | 79.1° | 50.6° |
| C3 | C4 | C17 | C18 | 101.0° | 129.7° |
| C3 | C4 | C5 | H2 | 179.9° | 179.8° |
| C4 | C3 | C2 | H9 | 36.9° | 30.0° |
| C4 | C3 | C2 | H10 | 157.3° | 150.0° |
| C2 | C3 | C4 | C17 | 0.5° | 0.0° |
| C3 | C2 | C1 | H9 | 119.8° | 120.0° |
| C3 | C2 | C1 | H10 | 119.8° | 120.0° |
| C3 | C2 | C1 | H6 | 180.0° | 59.9° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 180.0° |
| C3 | C2 | H9 | H10 | 120.7° | 120.0° |
| C4 | C17 | C22 | C18 | 179.9° | 179.7° |
| C4 | C17 | C22 | N21 | 179.9° | 179.7° |
| C4 | C17 | C18 | C19 | 179.4° | 180.0° |
| C17 | C4 | C5 | H2 | 1.5° | 0.1° |
| C4 | C17 | C18 | H14 | 0.6° | 0.0° |
| C4 | C17 | C22 | H16 | 0.2° | 0.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H9 | H10 | 120.7° | 120.0° |
| C17 | C22 | N21 | H16 | 180.0° | 179.6° |
| C17 | C22 | N21 | C20 | 0.1° | 0.7° |
| C22 | C17 | C18 | C19 | 0.5° | 0.3° |
| C22 | C17 | C18 | H14 | 179.5° | 179.7° |
| N21 | C22 | C17 | C18 | 0.0° | 0.6° |
| C22 | N21 | C20 | C19 | 0.2° | 0.5° |
| C22 | N21 | C20 | C23 | 179.5° | 179.7° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.1° |
| C17 | C18 | C19 | H15 | 179.2° | 180.0° |
| C18 | C17 | C22 | H16 | 180.0° | 179.8° |
| N21 | C20 | C19 | C18 | 0.8° | 0.1° |
| N21 | C20 | C19 | C23 | 179.3° | 179.9° |
| N21 | C20 | C23 | N25 | 16.4° | 0.1° |
| N21 | C20 | C23 | O24 | 165.8° | 180.0° |
| N21 | C20 | C19 | H15 | 179.3° | 180.0° |
| C20 | N21 | C22 | H16 | 179.9° | 179.7° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C23 | 179.9° | 180.0° |
| C19 | C20 | C23 | N25 | 162.9° | 179.9° |
| C19 | C20 | C23 | O24 | 14.9° | 0.1° |
| C20 | C19 | C18 | H14 | 179.2° | 179.9° |
| C20 | C23 | N25 | O24 | 177.9° | 180.0° |
| C20 | C23 | N25 | C26 | 179.6° | 179.9° |
| C23 | C20 | C19 | H15 | 0.1° | 0.1° |
| C20 | C23 | N25 | H17 | 0.4° | 0.0° |
| C23 | N25 | C26 | H17 | 180.0° | 179.9° |
| C23 | N25 | C26 | H18 | 180.0° | 60.0° |
| C23 | N25 | C26 | H19 | 60.0° | 60.0° |
| C23 | N25 | C26 | H20 | 60.0° | 180.0° |
| C26 | N25 | C23 | O24 | 1.8° | 0.0° |
| N25 | C26 | H18 | H19 | 120.0° | 120.0° |
| N25 | C26 | H18 | H20 | 120.0° | 120.0° |
| N25 | C26 | H19 | H20 | 120.0° | 120.0° |
| O24 | C23 | N25 | H17 | 178.3° | 180.0° |
| H1 | C14 | C13 | H5 | 2.3° | 0.0° |
| H3 | C11 | C10 | H4 | 0.5° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H9 | 60.2° | 180.0° |
| H6 | C1 | C2 | H10 | 60.2° | 60.1° |
| H7 | C1 | C2 | H9 | 179.7° | 60.0° |
| H7 | C1 | C2 | H10 | 59.8° | 180.0° |
| H8 | C1 | C2 | H9 | 59.8° | 60.0° |
| H8 | C1 | C2 | H10 | 179.7° | 60.0° |
| H14 | C18 | C19 | H15 | 0.8° | 0.0° |
| H17 | N25 | C26 | H18 | 0.1° | 120.0° |
| H17 | N25 | C26 | H19 | 120.0° | 120.0° |
| H17 | N25 | C26 | H20 | 120.0° | 0.0° |
| H18 | C26 | H19 | H20 | 120.0° | 120.0° |
