DJ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.47Å | |
| N2 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| N4 | C20 | sing | 1.35Å | 1.39Å | Aromatic |
| C20 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C23 | O3 | sing | 1.43Å | 1.42Å | |
| C21 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| O3 | C22 | sing | 1.36Å | 1.37Å | |
| C22 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O2 | C4 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C15 | C16 | 110.2° | 110.0° |
| C15 | N3 | C14 | 108.8° | 109.9° |
| N3 | C15 | H5 | 124.9° | 125.0° |
| C15 | N3 | H20 | 125.6° | 125.1° |
| C15 | C16 | C17 | 106.8° | 107.0° |
| C16 | C15 | H5 | 124.9° | 125.0° |
| C15 | C16 | H6 | 126.6° | 126.5° |
| N3 | C14 | C17 | 107.4° | 107.1° |
| N3 | C14 | C13 | 131.2° | 133.4° |
| C14 | N3 | H20 | 125.6° | 125.0° |
| C16 | C17 | C14 | 106.7° | 106.0° |
| C16 | C17 | C18 | 134.8° | 133.9° |
| C17 | C16 | H6 | 126.6° | 126.5° |
| C17 | C14 | C13 | 121.4° | 119.4° |
| C14 | C17 | C18 | 118.5° | 120.1° |
| C14 | C13 | C12 | 119.0° | 119.7° |
| C14 | C13 | H4 | 120.5° | 120.1° |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C17 | C18 | H7 | 120.3° | 120.0° |
| C13 | C12 | C19 | 120.3° | 120.4° |
| C13 | C12 | C11 | 121.2° | 119.8° |
| C12 | C13 | H4 | 120.5° | 120.2° |
| C18 | C19 | C12 | 121.4° | 120.4° |
| C19 | C18 | H7 | 120.3° | 120.1° |
| C18 | C19 | H8 | 119.3° | 119.8° |
| C19 | C12 | C11 | 118.4° | 119.8° |
| C12 | C19 | H8 | 119.3° | 119.8° |
| C12 | C11 | N2 | 125.2° | 125.1° |
| C12 | C11 | N4 | 122.2° | 125.2° |
| C11 | N2 | C10 | 106.7° | 107.0° |
| N2 | C11 | N4 | 112.6° | 109.7° |
| C11 | N2 | H19 | 126.6° | 126.5° |
| N2 | C10 | C9 | 134.0° | 135.0° |
| N2 | C10 | C20 | 105.9° | 106.3° |
| C10 | N2 | H19 | 126.7° | 126.5° |
| C11 | N4 | C20 | 105.4° | 109.7° |
| C9 | C10 | C20 | 120.1° | 118.7° |
| C10 | C9 | C8 | 116.3° | 119.0° |
| C10 | C9 | H18 | 121.8° | 120.5° |
| C10 | C20 | N4 | 109.3° | 107.3° |
| C10 | C20 | C7 | 120.5° | 118.5° |
| C9 | C8 | N1 | 124.5° | 121.5° |
| C9 | C8 | H17 | 117.8° | 119.3° |
| C8 | C9 | H18 | 121.9° | 120.5° |
| N4 | C20 | C7 | 130.2° | 134.2° |
| C20 | C7 | N1 | 118.4° | 120.0° |
| C20 | C7 | C6 | 123.8° | 120.0° |
| C8 | N1 | C7 | 120.2° | 122.2° |
| N1 | C8 | H17 | 117.7° | 119.2° |
| N1 | C7 | C6 | 117.8° | 120.0° |
| C7 | C6 | C21 | 119.6° | 120.1° |
| C7 | C6 | C5 | 121.5° | 120.0° |
| C23 | O3 | C22 | 117.2° | 117.0° |
| O3 | C23 | H10 | 109.5° | 109.4° |
| O3 | C23 | H11 | 109.5° | 109.5° |
| O3 | C23 | H12 | 109.5° | 109.4° |
| C6 | C21 | C22 | 121.0° | 120.0° |
| C21 | C6 | C5 | 118.8° | 119.9° |
| C6 | C21 | H9 | 119.5° | 120.0° |
| C21 | C22 | O3 | 124.2° | 120.0° |
| C21 | C22 | C2 | 120.1° | 120.0° |
| C22 | C21 | H9 | 119.5° | 120.0° |
| C6 | C5 | C3 | 120.5° | 120.0° |
| C6 | C5 | H16 | 119.8° | 120.0° |
| O3 | C22 | C2 | 115.7° | 120.0° |
| C22 | C2 | C3 | 119.2° | 120.1° |
| C22 | C2 | O1 | 120.7° | 120.0° |
| C5 | C3 | C2 | 120.4° | 120.0° |
| C5 | C3 | O2 | 124.6° | 120.0° |
| C3 | C5 | H16 | 119.7° | 120.0° |
| C3 | C2 | O1 | 120.1° | 119.9° |
| C2 | C3 | O2 | 115.0° | 120.0° |
| C2 | O1 | C1 | 114.4° | 117.0° |
| C3 | O2 | C4 | 117.1° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O2 | C4 | H13 | 109.5° | 109.5° |
| O2 | C4 | H14 | 109.5° | 109.4° |
| O2 | C4 | H15 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H13 | C4 | H15 | 109.5° | 109.4° |
| H14 | C4 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C15 | C16 | H5 | 180.0° | 179.9° |
| C15 | N3 | C14 | H20 | 180.0° | 180.0° |
| N3 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | N3 | C14 | C17 | 0.2° | 0.0° |
| C15 | N3 | C14 | C13 | 180.0° | 180.0° |
| N3 | C15 | C16 | H6 | 179.8° | 180.0° |
| C16 | C15 | N3 | C14 | 0.3° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C14 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 179.8° | 180.0° |
| C16 | C15 | N3 | H20 | 179.7° | 180.0° |
| N3 | C14 | C17 | C16 | 0.0° | 0.0° |
| N3 | C14 | C17 | C13 | 179.8° | 180.0° |
| N3 | C14 | C17 | C18 | 180.0° | 180.0° |
| N3 | C14 | C13 | C12 | 179.4° | 180.0° |
| N3 | C14 | C13 | H4 | 0.7° | 0.0° |
| C14 | N3 | C15 | H5 | 179.7° | 179.9° |
| C16 | C17 | C14 | C18 | 179.9° | 180.0° |
| C16 | C17 | C14 | C13 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C17 | C16 | C15 | H5 | 179.7° | 179.9° |
| C16 | C17 | C18 | H7 | 0.3° | 0.0° |
| C17 | C14 | C13 | C12 | 0.8° | 0.0° |
| C14 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C14 | C13 | H4 | 179.1° | 180.0° |
| C14 | C17 | C16 | H6 | 179.9° | 180.0° |
| C14 | C17 | C18 | H7 | 179.8° | 179.9° |
| C17 | C14 | N3 | H20 | 179.8° | 180.0° |
| C13 | C14 | C17 | C18 | 0.2° | 0.0° |
| C14 | C13 | C12 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | C19 | 1.0° | 0.0° |
| C14 | C13 | C12 | C11 | 180.0° | 179.7° |
| C13 | C14 | N3 | H20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | C12 | 0.0° | 0.0° |
| C18 | C17 | C16 | H6 | 0.2° | 0.1° |
| C17 | C18 | C19 | H8 | 180.0° | 179.7° |
| C13 | C12 | C19 | C18 | 0.7° | 0.1° |
| C13 | C12 | C19 | C11 | 179.0° | 179.7° |
| C13 | C12 | C11 | N2 | 19.2° | 179.8° |
| C13 | C12 | C11 | N4 | 158.9° | 0.3° |
| C13 | C12 | C19 | H8 | 179.4° | 179.7° |
| C18 | C19 | C12 | H8 | 180.0° | 179.8° |
| C18 | C19 | C12 | C11 | 179.6° | 179.7° |
| C19 | C12 | C11 | N2 | 159.7° | 0.1° |
| C19 | C12 | C11 | N4 | 22.2° | 180.0° |
| C19 | C12 | C13 | H4 | 178.9° | 180.0° |
| C12 | C19 | C18 | H7 | 180.0° | 180.0° |
| C12 | C11 | N2 | N4 | 178.3° | 179.9° |
| C12 | C11 | N2 | C10 | 179.5° | 179.8° |
| C12 | C11 | N4 | C20 | 179.4° | 180.0° |
| C11 | C12 | C13 | H4 | 0.0° | 0.3° |
| C11 | C12 | C19 | H8 | 0.4° | 0.0° |
| C12 | C11 | N2 | H19 | 0.5° | 0.2° |
| C11 | N2 | C10 | H19 | 180.0° | 179.7° |
| C11 | N2 | C10 | C9 | 179.5° | 180.0° |
| C11 | N2 | C10 | C20 | 0.9° | 0.3° |
| N2 | C11 | N4 | C20 | 1.1° | 0.1° |
| C10 | N2 | C11 | N4 | 1.3° | 0.3° |
| N2 | C10 | C9 | C20 | 179.6° | 179.7° |
| N2 | C10 | C9 | C8 | 179.9° | 179.7° |
| N2 | C10 | C20 | N4 | 0.2° | 0.3° |
| N2 | C10 | C20 | C7 | 179.8° | 179.8° |
| N2 | C10 | C9 | H18 | 0.1° | 0.3° |
| C11 | N4 | C20 | C10 | 0.5° | 0.1° |
| C11 | N4 | C20 | C7 | 179.5° | 180.0° |
| N4 | C11 | N2 | H19 | 178.7° | 179.9° |
| C10 | C9 | C8 | H18 | 180.0° | 180.0° |
| C9 | C10 | C20 | N4 | 179.9° | 180.0° |
| C9 | C10 | C20 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | N1 | 0.1° | 0.1° |
| C10 | C9 | C8 | H17 | 179.9° | 180.0° |
| C9 | C10 | N2 | H19 | 0.5° | 0.3° |
| C20 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C20 | N4 | C7 | 180.0° | 179.9° |
| C10 | C20 | C7 | N1 | 0.7° | 0.1° |
| C10 | C20 | C7 | C6 | 179.8° | 180.0° |
| C20 | C10 | C9 | H18 | 179.6° | 180.0° |
| C20 | C10 | N2 | H19 | 179.1° | 180.0° |
| C9 | C8 | N1 | H17 | 180.0° | 179.9° |
| C9 | C8 | N1 | C7 | 0.7° | 0.1° |
| N4 | C20 | C7 | N1 | 179.3° | 180.0° |
| N4 | C20 | C7 | C6 | 0.2° | 0.1° |
| C20 | C7 | N1 | C8 | 1.1° | 0.1° |
| C20 | C7 | N1 | C6 | 179.5° | 179.9° |
| C20 | C7 | C6 | C21 | 43.0° | 144.9° |
| C20 | C7 | C6 | C5 | 138.7° | 34.3° |
| C8 | N1 | C7 | C6 | 179.4° | 180.0° |
| N1 | C8 | C9 | H18 | 179.9° | 180.0° |
| N1 | C7 | C6 | C21 | 137.5° | 35.0° |
| N1 | C7 | C6 | C5 | 40.8° | 145.8° |
| C7 | N1 | C8 | H17 | 179.3° | 180.0° |
| C7 | C6 | C21 | C5 | 178.3° | 179.3° |
| C7 | C6 | C21 | C22 | 179.3° | 180.0° |
| C7 | C6 | C5 | C3 | 179.6° | 179.8° |
| C7 | C6 | C21 | H9 | 0.6° | 0.7° |
| C7 | C6 | C5 | H16 | 0.4° | 0.2° |
| C23 | O3 | C22 | C21 | 1.2° | 0.1° |
| C23 | O3 | C22 | C2 | 178.6° | 180.0° |
| O3 | C23 | H10 | H11 | 120.0° | 120.0° |
| O3 | C23 | H10 | H12 | 120.0° | 119.9° |
| O3 | C23 | H11 | H12 | 120.0° | 120.0° |
| C6 | C21 | C22 | H9 | 180.0° | 179.2° |
| C6 | C21 | C22 | O3 | 179.6° | 179.6° |
| C6 | C21 | C22 | C2 | 0.2° | 0.5° |
| C21 | C6 | C5 | C3 | 1.3° | 0.6° |
| C21 | C6 | C5 | H16 | 178.7° | 179.5° |
| C22 | C21 | C6 | C5 | 1.0° | 0.8° |
| C21 | C22 | O3 | C2 | 179.8° | 180.0° |
| C21 | C22 | C2 | C3 | 0.4° | 0.0° |
| C21 | C22 | C2 | O1 | 179.9° | 179.7° |
| C6 | C5 | C3 | H16 | 180.0° | 180.0° |
| C6 | C5 | C3 | C2 | 0.7° | 0.1° |
| C6 | C5 | C3 | O2 | 179.2° | 180.0° |
| C5 | C6 | C21 | H9 | 179.0° | 180.0° |
| O3 | C22 | C2 | C3 | 179.8° | 180.0° |
| O3 | C22 | C2 | O1 | 0.3° | 0.2° |
| O3 | C22 | C21 | H9 | 0.4° | 0.3° |
| C22 | O3 | C23 | H10 | 180.0° | 60.1° |
| C22 | O3 | C23 | H11 | 60.0° | 59.9° |
| C22 | O3 | C23 | H12 | 60.0° | 180.0° |
| C22 | C2 | C3 | C5 | 0.1° | 0.2° |
| C22 | C2 | C3 | O1 | 179.6° | 179.7° |
| C22 | C2 | C3 | O2 | 180.0° | 179.7° |
| C22 | C2 | O1 | C1 | 73.9° | 89.7° |
| C2 | C22 | C21 | H9 | 179.8° | 179.7° |
| C5 | C3 | C2 | O2 | 179.9° | 179.9° |
| C5 | C3 | C2 | O1 | 179.6° | 179.9° |
| C5 | C3 | O2 | C4 | 12.4° | 0.1° |
| C3 | C2 | O1 | C1 | 106.6° | 90.0° |
| C2 | C3 | O2 | C4 | 167.5° | 180.0° |
| C2 | C3 | C5 | H16 | 179.3° | 180.0° |
| O1 | C2 | C3 | O2 | 0.4° | 0.0° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| C3 | O2 | C4 | H13 | 180.0° | 180.0° |
| C3 | O2 | C4 | H14 | 60.0° | 60.0° |
| C3 | O2 | C4 | H15 | 60.0° | 60.0° |
| O2 | C3 | C5 | H16 | 0.8° | 0.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.1° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| O2 | C4 | H13 | H14 | 120.0° | 120.0° |
| O2 | C4 | H13 | H15 | 120.0° | 120.0° |
| O2 | C4 | H14 | H15 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C15 | C16 | H6 | 0.2° | 0.1° |
| H5 | C15 | N3 | H20 | 0.3° | 0.1° |
| H7 | C18 | C19 | H8 | 0.0° | 0.2° |
| H10 | C23 | H11 | H12 | 120.0° | 120.0° |
| H13 | C4 | H14 | H15 | 120.0° | 120.0° |
| H17 | C8 | C9 | H18 | 0.1° | 0.1° |
