ODJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O3 | sing | 1.43Å | 1.43Å | |
| N6 | C20 | doub | 1.31Å | 1.37Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C24 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | C19 | sing | 1.37Å | 1.42Å | Aromatic |
| O3 | C23 | sing | 1.36Å | 1.37Å | |
| C23 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.41Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.47Å | |
| C19 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | N1 | sing | 1.35Å | 1.34Å | |
| C17 | O2 | doub | 1.22Å | 1.23Å | |
| N1 | C1 | sing | 1.40Å | 1.41Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C16 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C7 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.47Å | 1.45Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | N4 | sing | 1.28Å | 1.38Å | Aromatic |
| N4 | C15 | sing | 1.46Å | 1.46Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O3 | C23 | 118.3° | 116.9° |
| O3 | C25 | H21 | 109.5° | 109.4° |
| O3 | C25 | H22 | 109.4° | 109.5° |
| O3 | C25 | H23 | 109.5° | 109.5° |
| C20 | N6 | N5 | 103.1° | 109.6° |
| N6 | C20 | C18 | 113.5° | 108.8° |
| N6 | C20 | H8 | 123.3° | 125.6° |
| N6 | N5 | C24 | 125.0° | 132.0° |
| N6 | N5 | C19 | 112.9° | 107.9° |
| N5 | C24 | C23 | 119.5° | 120.7° |
| C24 | N5 | C19 | 122.0° | 120.1° |
| N5 | C24 | H11 | 120.2° | 119.6° |
| C24 | C23 | O3 | 120.6° | 119.9° |
| C24 | C23 | C22 | 121.0° | 120.2° |
| C23 | C24 | H11 | 120.2° | 119.7° |
| C20 | C18 | C19 | 105.2° | 106.8° |
| C20 | C18 | C17 | 130.7° | 126.6° |
| C18 | C20 | H8 | 123.2° | 125.6° |
| N5 | C19 | C18 | 105.3° | 106.9° |
| N5 | C19 | C21 | 117.5° | 120.4° |
| O3 | C23 | C22 | 118.4° | 119.9° |
| C23 | C22 | C21 | 119.7° | 119.4° |
| C23 | C22 | H10 | 120.2° | 120.3° |
| C19 | C18 | C17 | 124.1° | 126.6° |
| C18 | C19 | C21 | 137.2° | 132.7° |
| C18 | C17 | N1 | 115.6° | 120.0° |
| C18 | C17 | O2 | 120.9° | 120.0° |
| C19 | C21 | C22 | 120.2° | 119.3° |
| C19 | C21 | H9 | 119.9° | 120.4° |
| C22 | C21 | H9 | 119.9° | 120.3° |
| C21 | C22 | H10 | 120.1° | 120.3° |
| N1 | C17 | O2 | 123.5° | 120.0° |
| C17 | N1 | C1 | 124.1° | 120.0° |
| C17 | N1 | H14 | 117.9° | 120.0° |
| N1 | C1 | C2 | 120.5° | 119.9° |
| N1 | C1 | C6 | 118.6° | 120.0° |
| C1 | N1 | H14 | 117.9° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | C6 | 120.8° | 120.1° |
| C1 | C2 | H15 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C3 | C2 | H15 | 120.1° | 120.0° |
| C2 | C3 | H16 | 119.9° | 120.0° |
| C1 | C6 | C16 | 122.2° | 120.0° |
| C1 | C6 | C5 | 118.1° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | N2 | 120.7° | 120.0° |
| C4 | C3 | H16 | 119.9° | 120.0° |
| C16 | C6 | C5 | 119.7° | 120.0° |
| C6 | C16 | H2 | 109.5° | 109.4° |
| C6 | C16 | H3 | 109.5° | 109.5° |
| C6 | C16 | H4 | 109.5° | 109.4° |
| C6 | C5 | C4 | 121.3° | 120.0° |
| C6 | C5 | H17 | 119.3° | 120.0° |
| C5 | C4 | N2 | 119.5° | 120.0° |
| C4 | C5 | H17 | 119.3° | 120.0° |
| C4 | N2 | C7 | 128.2° | 120.0° |
| C4 | N2 | H18 | 115.9° | 120.0° |
| N2 | C7 | O1 | 124.5° | 120.0° |
| N2 | C7 | C8 | 114.9° | 120.0° |
| C7 | N2 | H18 | 115.9° | 120.0° |
| C14 | C13 | C12 | 120.7° | 120.6° |
| C13 | C14 | C10 | 119.6° | 119.5° |
| C14 | C13 | H1 | 119.6° | 119.7° |
| C13 | C14 | H19 | 120.2° | 120.3° |
| C13 | C12 | C11 | 120.7° | 120.9° |
| C12 | C13 | H1 | 119.6° | 119.7° |
| C13 | C12 | H13 | 119.6° | 119.5° |
| C14 | C10 | C8 | 135.6° | 135.6° |
| C14 | C10 | C9 | 118.8° | 120.0° |
| C10 | C14 | H19 | 120.2° | 120.2° |
| O1 | C7 | C8 | 120.5° | 120.0° |
| C7 | C8 | C10 | 128.0° | 126.8° |
| C7 | C8 | N3 | 122.1° | 126.8° |
| C12 | C11 | C9 | 118.2° | 119.8° |
| C12 | C11 | H12 | 120.9° | 120.1° |
| C11 | C12 | H13 | 119.7° | 119.6° |
| C8 | C10 | C9 | 105.6° | 104.4° |
| C10 | C8 | N3 | 109.4° | 106.4° |
| C10 | C9 | C11 | 121.8° | 119.3° |
| C10 | C9 | N4 | 106.3° | 106.0° |
| C8 | N3 | N4 | 106.8° | 111.9° |
| C11 | C9 | N4 | 131.8° | 134.7° |
| C9 | C11 | H12 | 120.9° | 120.1° |
| C9 | N4 | N3 | 111.9° | 111.3° |
| C9 | N4 | C15 | 128.4° | 124.4° |
| N3 | N4 | C15 | 119.5° | 124.4° |
| N4 | C15 | H5 | 109.5° | 109.4° |
| N4 | C15 | H6 | 109.4° | 109.5° |
| N4 | C15 | H7 | 109.5° | 109.5° |
| H2 | C16 | H3 | 109.5° | 109.5° |
| H2 | C16 | H4 | 109.4° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.4° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.5° |
| H21 | C25 | H23 | 109.4° | 109.4° |
| H22 | C25 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | O3 | C23 | C24 | 1.5° | 0.1° |
| C25 | O3 | C23 | C22 | 179.2° | 180.0° |
| O3 | C25 | H21 | H22 | 120.0° | 120.0° |
| O3 | C25 | H21 | H23 | 120.0° | 120.0° |
| O3 | C25 | H22 | H23 | 120.0° | 120.1° |
| C20 | N6 | N5 | C24 | 177.8° | 180.0° |
| N6 | C20 | C18 | H8 | 180.0° | 179.9° |
| C20 | N6 | N5 | C19 | 0.1° | 0.5° |
| N6 | C20 | C18 | C19 | 0.4° | 0.1° |
| N6 | C20 | C18 | C17 | 178.4° | 179.7° |
| N6 | N5 | C24 | C19 | 177.5° | 179.5° |
| N6 | N5 | C24 | C23 | 176.3° | 179.4° |
| N5 | N6 | C20 | C18 | 0.2° | 0.3° |
| N6 | N5 | C19 | C18 | 0.4° | 0.4° |
| N6 | N5 | C19 | C21 | 177.0° | 179.6° |
| N5 | N6 | C20 | H8 | 179.8° | 179.8° |
| N6 | N5 | C24 | H11 | 3.7° | 0.5° |
| N5 | C24 | C23 | H11 | 180.0° | 179.9° |
| N5 | C24 | C23 | O3 | 177.6° | 180.0° |
| N5 | C24 | C23 | C22 | 0.0° | 0.1° |
| C24 | N5 | C19 | C18 | 178.1° | 180.0° |
| C24 | N5 | C19 | C21 | 0.8° | 0.0° |
| C23 | C24 | N5 | C19 | 1.2° | 0.1° |
| C24 | C23 | O3 | C22 | 177.7° | 179.9° |
| C24 | C23 | C22 | C21 | 1.6° | 0.0° |
| C24 | C23 | C22 | H10 | 178.4° | 180.0° |
| C20 | C18 | C19 | N5 | 0.4° | 0.2° |
| C20 | C18 | C19 | C17 | 178.1° | 179.8° |
| C20 | C18 | C19 | C21 | 176.1° | 179.8° |
| C20 | C18 | C17 | N1 | 12.1° | 0.2° |
| C20 | C18 | C17 | O2 | 167.3° | 179.8° |
| N5 | C19 | C18 | C21 | 176.5° | 180.0° |
| N5 | C19 | C18 | C17 | 178.6° | 180.0° |
| N5 | C19 | C21 | C22 | 0.8° | 0.0° |
| N5 | C19 | C21 | H9 | 179.2° | 180.0° |
| C19 | N5 | C24 | H11 | 178.8° | 180.0° |
| O3 | C23 | C22 | C21 | 176.1° | 180.0° |
| O3 | C23 | C22 | H10 | 3.9° | 0.0° |
| O3 | C23 | C24 | H11 | 2.4° | 0.1° |
| C23 | O3 | C25 | H21 | 180.0° | 180.0° |
| C23 | O3 | C25 | H22 | 60.0° | 60.0° |
| C23 | O3 | C25 | H23 | 60.0° | 60.1° |
| C23 | C22 | C21 | C19 | 2.0° | 0.0° |
| C23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C23 | C22 | C21 | H9 | 178.0° | 180.0° |
| C22 | C23 | C24 | H11 | 180.0° | 180.0° |
| C18 | C19 | C21 | C22 | 175.4° | 180.0° |
| C19 | C18 | C17 | N1 | 170.3° | 180.0° |
| C19 | C18 | C17 | O2 | 10.4° | 0.0° |
| C19 | C18 | C20 | H8 | 179.6° | 179.9° |
| C18 | C19 | C21 | H9 | 4.6° | 0.0° |
| C17 | C18 | C19 | C21 | 2.1° | 0.0° |
| C18 | C17 | N1 | O2 | 179.4° | 180.0° |
| C18 | C17 | N1 | C1 | 175.9° | 174.5° |
| C17 | C18 | C20 | H8 | 1.6° | 0.1° |
| C18 | C17 | N1 | H14 | 4.1° | 5.6° |
| C19 | C21 | C22 | H9 | 180.0° | 180.0° |
| C19 | C21 | C22 | H10 | 178.0° | 180.0° |
| C17 | N1 | C1 | H14 | 180.0° | 179.9° |
| C17 | N1 | C1 | C2 | 87.8° | 24.9° |
| C17 | N1 | C1 | C6 | 88.4° | 154.9° |
| O2 | C17 | N1 | C1 | 4.7° | 5.5° |
| O2 | C17 | N1 | H14 | 175.3° | 174.4° |
| N1 | C1 | C2 | C6 | 176.1° | 179.8° |
| N1 | C1 | C2 | C3 | 174.4° | 180.0° |
| N1 | C1 | C6 | C16 | 7.9° | 0.0° |
| N1 | C1 | C6 | C5 | 174.0° | 179.8° |
| N1 | C1 | C2 | H15 | 5.6° | 0.0° |
| C1 | C2 | C3 | H15 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | C6 | C16 | 175.9° | 179.7° |
| C2 | C1 | C6 | C5 | 2.2° | 0.5° |
| C2 | C1 | N1 | H14 | 92.2° | 155.2° |
| C1 | C2 | C3 | H16 | 178.8° | 179.9° |
| C3 | C2 | C1 | C6 | 1.7° | 0.2° |
| C2 | C3 | C4 | H16 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.5° | 0.0° |
| C2 | C3 | C4 | N2 | 172.7° | 180.0° |
| C1 | C6 | C16 | C5 | 178.1° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C16 | H2 | 90.9° | 90.0° |
| C1 | C6 | C16 | H3 | 149.0° | 150.0° |
| C1 | C6 | C16 | H4 | 29.0° | 29.9° |
| C6 | C1 | N1 | H14 | 91.5° | 25.0° |
| C6 | C1 | C2 | H15 | 178.2° | 179.8° |
| C1 | C6 | C5 | H17 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 3.0° | 0.2° |
| C3 | C4 | C5 | N2 | 176.2° | 180.0° |
| C3 | C4 | N2 | C7 | 126.5° | 35.1° |
| C4 | C3 | C2 | H15 | 178.9° | 180.0° |
| C3 | C4 | C5 | H17 | 177.0° | 180.0° |
| C3 | C4 | N2 | H18 | 53.5° | 144.9° |
| C16 | C6 | C5 | C4 | 178.3° | 179.7° |
| C6 | C16 | H2 | H3 | 120.0° | 120.0° |
| C6 | C16 | H2 | H4 | 120.0° | 119.9° |
| C6 | C16 | H3 | H4 | 120.0° | 120.0° |
| C16 | C6 | C5 | H17 | 1.6° | 0.0° |
| C6 | C5 | C4 | H17 | 180.0° | 179.8° |
| C6 | C5 | C4 | N2 | 173.2° | 179.8° |
| C5 | C6 | C16 | H2 | 90.9° | 89.8° |
| C5 | C6 | C16 | H3 | 29.1° | 30.2° |
| C5 | C6 | C16 | H4 | 149.1° | 150.3° |
| C5 | C4 | N2 | C7 | 49.7° | 145.0° |
| C5 | C4 | C3 | H16 | 176.5° | 179.9° |
| C5 | C4 | N2 | H18 | 130.3° | 35.0° |
| C4 | N2 | C7 | H18 | 180.0° | 180.0° |
| C4 | N2 | C7 | O1 | 3.6° | 4.8° |
| C4 | N2 | C7 | C8 | 175.9° | 175.2° |
| N2 | C4 | C3 | H16 | 7.3° | 0.1° |
| N2 | C4 | C5 | H17 | 6.8° | 0.0° |
| N2 | C7 | O1 | C8 | 179.4° | 180.0° |
| N2 | C7 | C8 | C10 | 6.6° | 180.0° |
| N2 | C7 | C8 | N3 | 163.5° | 0.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C13 | C14 | C10 | H19 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.6° | 0.1° |
| C13 | C14 | C10 | C8 | 178.7° | 180.0° |
| C13 | C14 | C10 | C9 | 0.2° | 0.1° |
| C14 | C13 | C12 | H13 | 179.4° | 179.9° |
| C12 | C13 | C14 | C10 | 0.9° | 0.1° |
| C13 | C12 | C11 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | C9 | 0.7° | 0.1° |
| C13 | C12 | C11 | H12 | 179.2° | 180.0° |
| C12 | C13 | C14 | H19 | 179.2° | 179.9° |
| C14 | C10 | C8 | C7 | 6.5° | 0.0° |
| C14 | C10 | C8 | C9 | 178.6° | 179.9° |
| C14 | C10 | C8 | N3 | 177.6° | 180.0° |
| C14 | C10 | C9 | C11 | 1.6° | 0.1° |
| C14 | C10 | C9 | N4 | 177.3° | 180.0° |
| C10 | C14 | C13 | H1 | 179.1° | 179.8° |
| O1 | C7 | C8 | C10 | 172.9° | 0.0° |
| O1 | C7 | C8 | N3 | 17.0° | 180.0° |
| O1 | C7 | N2 | H18 | 176.4° | 175.2° |
| C7 | C8 | C10 | N3 | 171.2° | 180.0° |
| C7 | C8 | C10 | C9 | 172.2° | 180.0° |
| C7 | C8 | N3 | N4 | 171.8° | 180.0° |
| C8 | C7 | N2 | H18 | 4.1° | 4.8° |
| C12 | C11 | C9 | C10 | 1.8° | 0.1° |
| C12 | C11 | C9 | H12 | 180.0° | 180.0° |
| C12 | C11 | C9 | N4 | 176.7° | 180.0° |
| C11 | C12 | C13 | H1 | 179.4° | 179.8° |
| C8 | C10 | C9 | C11 | 179.5° | 180.0° |
| C8 | C10 | C9 | N4 | 1.6° | 0.0° |
| C10 | C8 | N3 | N4 | 0.0° | 0.0° |
| C8 | C10 | C14 | H19 | 1.3° | 0.0° |
| C9 | C10 | C8 | N3 | 1.0° | 0.0° |
| C10 | C9 | C11 | N4 | 178.6° | 180.0° |
| C10 | C9 | N4 | N3 | 1.7° | 0.0° |
| C10 | C9 | N4 | C15 | 174.4° | 180.0° |
| C10 | C9 | C11 | H12 | 178.2° | 180.0° |
| C9 | C10 | C14 | H19 | 179.8° | 179.9° |
| C8 | N3 | N4 | C9 | 1.1° | 0.0° |
| C8 | N3 | N4 | C15 | 175.4° | 180.0° |
| C11 | C9 | N4 | N3 | 179.6° | 180.0° |
| C11 | C9 | N4 | C15 | 4.3° | 0.0° |
| C9 | C11 | C12 | H13 | 179.2° | 180.0° |
| C9 | N4 | N3 | C15 | 176.5° | 180.0° |
| C9 | N4 | C15 | H5 | 175.9° | 90.0° |
| C9 | N4 | C15 | H6 | 55.9° | 30.0° |
| C9 | N4 | C15 | H7 | 64.1° | 150.0° |
| N4 | C9 | C11 | H12 | 3.3° | 0.0° |
| N3 | N4 | C15 | H5 | 0.0° | 90.0° |
| N3 | N4 | C15 | H6 | 120.0° | 150.0° |
| N3 | N4 | C15 | H7 | 120.0° | 29.9° |
| N4 | C15 | H5 | H6 | 120.0° | 120.0° |
| N4 | C15 | H5 | H7 | 120.0° | 120.0° |
| N4 | C15 | H6 | H7 | 120.0° | 120.0° |
| H1 | C13 | C12 | H13 | 0.6° | 0.3° |
| H1 | C13 | C14 | H19 | 0.8° | 0.2° |
| H2 | C16 | H3 | H4 | 120.0° | 120.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H9 | C21 | C22 | H10 | 2.0° | 0.0° |
| H12 | C11 | C12 | H13 | 0.8° | 0.1° |
| H15 | C2 | C3 | H16 | 1.1° | 0.1° |
| H21 | C25 | H22 | H23 | 120.0° | 120.0° |
