8JM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| O15 | C12 | sing | 1.36Å | 1.36Å | |
| N16 | C7 | sing | 1.39Å | 1.39Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | C17 | sing | 1.48Å | 1.49Å | |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | N25 | sing | 1.37Å | 1.37Å | Aromatic |
| C21 | C23 | sing | 1.46Å | 1.46Å | Aromatic |
| N25 | N24 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | N24 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| N25 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C13 | C14 | C9 | 119.9° | 119.9° |
| C14 | C13 | H9 | 119.8° | 120.0° |
| C13 | C14 | H10 | 120.1° | 120.1° |
| C13 | C12 | O15 | 119.6° | 119.9° |
| C13 | C12 | C11 | 120.1° | 120.1° |
| C12 | C13 | H9 | 119.8° | 120.0° |
| C14 | C9 | C8 | 119.0° | 120.1° |
| C14 | C9 | C10 | 119.7° | 119.9° |
| C9 | C14 | H10 | 120.1° | 120.0° |
| O15 | C12 | C11 | 120.3° | 120.0° |
| C12 | O15 | H11 | 109.5° | 114.0° |
| N16 | C7 | N6 | 116.7° | 119.6° |
| N16 | C7 | C8 | 122.0° | 119.7° |
| C7 | N16 | H12 | 109.5° | 120.0° |
| C7 | N16 | H13 | 109.5° | 119.9° |
| C12 | C11 | C10 | 119.8° | 120.1° |
| C12 | C11 | H8 | 120.1° | 120.0° |
| N6 | C7 | C8 | 121.3° | 120.7° |
| C7 | N6 | C5 | 122.1° | 121.8° |
| C7 | C8 | C9 | 119.2° | 120.5° |
| C7 | C8 | C3 | 118.1° | 119.0° |
| C8 | C9 | C10 | 121.3° | 120.0° |
| C9 | C8 | C3 | 122.7° | 120.5° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| C9 | C10 | H3 | 119.9° | 120.1° |
| N6 | C5 | C4 | 121.4° | 121.0° |
| N6 | C5 | H7 | 119.3° | 119.5° |
| C8 | C3 | C4 | 117.7° | 118.3° |
| C8 | C3 | C2 | 122.1° | 120.8° |
| C11 | C10 | H3 | 119.9° | 120.0° |
| C10 | C11 | H8 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.3° | 119.2° |
| C5 | C4 | C17 | 117.3° | 120.4° |
| C4 | C5 | H7 | 119.3° | 119.5° |
| C4 | C3 | C2 | 120.2° | 120.9° |
| C3 | C4 | C17 | 123.5° | 120.4° |
| C3 | C2 | C1 | 110.1° | 109.5° |
| C3 | C2 | H1 | 109.3° | 109.5° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C4 | C17 | C18 | 120.3° | 119.9° |
| C4 | C17 | C22 | 119.6° | 119.9° |
| C17 | C18 | C19 | 120.7° | 120.7° |
| C18 | C17 | C22 | 120.1° | 120.2° |
| C17 | C18 | H14 | 119.6° | 119.6° |
| C18 | C19 | C20 | 120.0° | 120.2° |
| C19 | C18 | H14 | 119.6° | 119.7° |
| C18 | C19 | H15 | 120.0° | 120.0° |
| C1 | C2 | H1 | 109.3° | 109.5° |
| C1 | C2 | H2 | 109.3° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C17 | C22 | C21 | 119.6° | 119.4° |
| C17 | C22 | H16 | 120.2° | 120.3° |
| C19 | C20 | C21 | 119.9° | 119.7° |
| C19 | C20 | N25 | 133.6° | 133.6° |
| C20 | C19 | H15 | 120.0° | 119.9° |
| C22 | C21 | C20 | 119.7° | 119.8° |
| C22 | C21 | C23 | 133.9° | 133.9° |
| C21 | C22 | H16 | 120.2° | 120.3° |
| C21 | C20 | N25 | 106.5° | 106.7° |
| C20 | C21 | C23 | 106.4° | 106.3° |
| C20 | N25 | N24 | 109.1° | 109.1° |
| C20 | N25 | H26 | 125.4° | 125.4° |
| C21 | C23 | N24 | 107.7° | 107.8° |
| C21 | C23 | H17 | 126.1° | 126.1° |
| N25 | N24 | C23 | 110.4° | 110.2° |
| N24 | N25 | H26 | 125.5° | 125.5° |
| N24 | C23 | H17 | 126.1° | 126.2° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H12 | N16 | H13 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H9 | 180.0° | 179.3° |
| C13 | C14 | C9 | H10 | 180.0° | 179.3° |
| C14 | C13 | C12 | O15 | 179.1° | 179.6° |
| C14 | C13 | C12 | C11 | 2.1° | 0.4° |
| C13 | C14 | C9 | C8 | 177.6° | 179.7° |
| C13 | C14 | C9 | C10 | 0.2° | 0.7° |
| C12 | C13 | C14 | C9 | 2.0° | 0.7° |
| C13 | C12 | O15 | C11 | 178.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H8 | 179.9° | 180.0° |
| C12 | C13 | C14 | H10 | 178.0° | 180.0° |
| C13 | C12 | O15 | H11 | 180.0° | 90.0° |
| C14 | C9 | C8 | C7 | 68.9° | 112.7° |
| C14 | C9 | C8 | C10 | 177.3° | 179.7° |
| C14 | C9 | C8 | C3 | 109.8° | 67.3° |
| C14 | C9 | C10 | C11 | 2.4° | 0.3° |
| C14 | C9 | C10 | H3 | 177.6° | 179.6° |
| C9 | C14 | C13 | H9 | 178.0° | 180.0° |
| O15 | C12 | C11 | C10 | 178.7° | 180.0° |
| O15 | C12 | C11 | H8 | 1.3° | 0.0° |
| O15 | C12 | C13 | H9 | 0.9° | 0.4° |
| N16 | C7 | N6 | C8 | 179.6° | 179.7° |
| N16 | C7 | C8 | C9 | 0.2° | 0.3° |
| N16 | C7 | N6 | C5 | 178.9° | 179.7° |
| N16 | C7 | C8 | C3 | 179.0° | 179.7° |
| C7 | N16 | H12 | H13 | 120.0° | 179.9° |
| C12 | C11 | C10 | C9 | 2.3° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | H3 | 177.7° | 179.9° |
| C11 | C12 | C13 | H9 | 177.9° | 179.7° |
| C11 | C12 | O15 | H11 | 1.3° | 90.0° |
| N6 | C7 | C8 | C9 | 179.4° | 180.0° |
| N6 | C7 | C8 | C3 | 0.6° | 0.0° |
| C7 | N6 | C5 | C4 | 0.2° | 0.0° |
| C7 | N6 | C5 | H7 | 179.8° | 180.0° |
| N6 | C7 | N16 | H12 | 0.0° | 0.0° |
| N6 | C7 | N16 | H13 | 120.0° | 180.0° |
| C7 | C8 | C9 | C3 | 178.7° | 180.0° |
| C7 | C8 | C9 | C10 | 108.4° | 67.0° |
| C8 | C7 | N6 | C5 | 0.8° | 0.0° |
| C7 | C8 | C3 | C4 | 0.0° | 0.0° |
| C7 | C8 | C3 | C2 | 179.6° | 180.0° |
| C8 | C7 | N16 | H12 | 179.6° | 179.8° |
| C8 | C7 | N16 | H13 | 60.4° | 0.3° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C9 | C8 | C3 | C4 | 178.7° | 180.0° |
| C9 | C8 | C3 | C2 | 0.8° | 0.0° |
| C8 | C9 | C10 | H3 | 0.3° | 0.0° |
| C8 | C9 | C14 | H10 | 2.4° | 0.4° |
| C10 | C9 | C8 | C3 | 72.8° | 113.0° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 177.7° | 180.0° |
| C10 | C9 | C14 | H10 | 179.8° | 180.0° |
| N6 | C5 | C4 | H7 | 180.0° | 180.0° |
| N6 | C5 | C4 | C3 | 0.5° | 0.0° |
| N6 | C5 | C4 | C17 | 179.9° | 180.0° |
| C8 | C3 | C4 | C5 | 0.6° | 0.0° |
| C8 | C3 | C4 | C2 | 179.6° | 180.0° |
| C8 | C3 | C4 | C17 | 179.9° | 180.0° |
| C8 | C3 | C2 | C1 | 96.0° | 95.5° |
| C8 | C3 | C2 | H1 | 143.9° | 24.6° |
| C8 | C3 | C2 | H2 | 24.0° | 144.6° |
| C5 | C4 | C3 | C17 | 179.4° | 179.9° |
| C5 | C4 | C3 | C2 | 179.8° | 180.0° |
| C5 | C4 | C17 | C18 | 97.1° | 124.0° |
| C5 | C4 | C17 | C22 | 80.3° | 56.3° |
| C3 | C4 | C17 | C18 | 83.5° | 55.9° |
| C4 | C3 | C2 | C1 | 84.4° | 84.5° |
| C3 | C4 | C17 | C22 | 99.1° | 123.8° |
| C4 | C3 | C2 | H1 | 35.7° | 155.4° |
| C4 | C3 | C2 | H2 | 155.5° | 35.5° |
| C3 | C4 | C5 | H7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C17 | 0.5° | 0.1° |
| C3 | C2 | C1 | H1 | 120.1° | 120.1° |
| C3 | C2 | C1 | H2 | 120.1° | 120.0° |
| C3 | C2 | H1 | H2 | 119.7° | 120.0° |
| C3 | C2 | C1 | H4 | 180.0° | 55.1° |
| C3 | C2 | C1 | H5 | 60.0° | 65.0° |
| C3 | C2 | C1 | H6 | 60.0° | 175.1° |
| C4 | C17 | C18 | C22 | 177.4° | 179.7° |
| C4 | C17 | C18 | C19 | 178.8° | 180.0° |
| C4 | C17 | C22 | C21 | 178.7° | 179.8° |
| C17 | C4 | C5 | H7 | 0.1° | 0.1° |
| C4 | C17 | C18 | H14 | 1.1° | 0.0° |
| C4 | C17 | C22 | H16 | 1.3° | 0.0° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C17 | C22 | C21 | 1.3° | 0.5° |
| C17 | C18 | C19 | H15 | 179.3° | 180.0° |
| C18 | C17 | C22 | H16 | 178.7° | 179.7° |
| C19 | C18 | C17 | C22 | 1.4° | 0.3° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | N25 | 179.9° | 180.0° |
| C1 | C2 | H1 | H2 | 119.7° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C17 | C22 | C21 | H16 | 180.0° | 179.8° |
| C17 | C22 | C21 | C20 | 0.4° | 0.5° |
| C17 | C22 | C21 | C23 | 179.2° | 179.8° |
| C22 | C17 | C18 | H14 | 178.6° | 179.8° |
| C19 | C20 | C21 | C22 | 0.3° | 0.2° |
| C19 | C20 | C21 | N25 | 179.8° | 180.0° |
| C19 | C20 | C21 | C23 | 180.0° | 180.0° |
| C19 | C20 | N25 | N24 | 179.8° | 180.0° |
| C20 | C19 | C18 | H14 | 179.3° | 180.0° |
| C19 | C20 | N25 | H26 | 0.2° | 0.0° |
| C22 | C21 | C20 | C23 | 179.7° | 179.8° |
| C22 | C21 | C20 | N25 | 179.9° | 179.8° |
| C22 | C21 | C23 | N24 | 179.9° | 179.7° |
| C22 | C21 | C23 | H17 | 0.1° | 0.3° |
| C21 | C20 | N25 | N24 | 0.1° | 0.0° |
| C20 | C21 | C23 | N24 | 0.2° | 0.0° |
| C21 | C20 | C19 | H15 | 179.8° | 180.0° |
| C20 | C21 | C22 | H16 | 179.6° | 179.8° |
| C20 | C21 | C23 | H17 | 179.8° | 180.0° |
| C21 | C20 | N25 | H26 | 179.9° | 180.0° |
| N25 | C20 | C21 | C23 | 0.2° | 0.0° |
| C20 | N25 | N24 | H26 | 180.0° | 180.0° |
| C20 | N25 | N24 | C23 | 0.1° | 0.0° |
| N25 | C20 | C19 | H15 | 0.1° | 0.0° |
| C21 | C23 | N24 | N25 | 0.2° | 0.0° |
| C21 | C23 | N24 | H17 | 180.0° | 180.0° |
| C23 | C21 | C22 | H16 | 0.8° | 0.1° |
| N25 | N24 | C23 | H17 | 179.9° | 180.0° |
| C23 | N24 | N25 | H26 | 179.9° | 180.0° |
| H1 | C2 | C1 | H4 | 59.9° | 65.0° |
| H1 | C2 | C1 | H5 | 179.9° | 175.0° |
| H1 | C2 | C1 | H6 | 60.1° | 55.0° |
| H2 | C2 | C1 | H4 | 59.9° | 175.1° |
| H2 | C2 | C1 | H5 | 60.1° | 55.0° |
| H2 | C2 | C1 | H6 | 179.9° | 65.0° |
| H3 | C10 | C11 | H8 | 2.3° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.1° |
| H9 | C13 | C14 | H10 | 2.0° | 0.7° |
| H14 | C18 | C19 | H15 | 0.7° | 0.0° |
