25J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | N4 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| O2 | C22 | doub | 1.22Å | 1.23Å | |
| N4 | N2 | sing | 1.29Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.48Å | |
| C22 | N6 | sing | 1.34Å | 1.38Å | |
| N3 | N2 | sing | 1.29Å | 1.34Å | Aromatic |
| C19 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| N2 | C9 | sing | 1.40Å | 1.40Å | |
| N6 | C23 | sing | 1.47Å | 1.45Å | |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.50Å | |
| C20 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.47Å | |
| C16 | C7 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.39Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | N5 | sing | 1.39Å | 1.41Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.34Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | N4 | 109.7° | 105.9° |
| C15 | C14 | N3 | 110.2° | 105.9° |
| C15 | C14 | H7 | 124.9° | 127.0° |
| C14 | C15 | H8 | 125.1° | 127.0° |
| C15 | N4 | N2 | 100.9° | 108.7° |
| N4 | C15 | H8 | 125.2° | 127.0° |
| C14 | N3 | N2 | 100.6° | 108.7° |
| N3 | C14 | H7 | 124.9° | 127.1° |
| O2 | C22 | C21 | 125.4° | 124.9° |
| O2 | C22 | N6 | 128.1° | 124.8° |
| N4 | N2 | N3 | 118.5° | 110.8° |
| N4 | N2 | C9 | 120.5° | 124.6° |
| C21 | C22 | N6 | 106.4° | 110.3° |
| C22 | C21 | C19 | 129.0° | 132.3° |
| C22 | C21 | C20 | 108.5° | 108.3° |
| C22 | N6 | C23 | 112.7° | 108.7° |
| C22 | N6 | H17 | 123.6° | 125.7° |
| N3 | N2 | C9 | 120.8° | 124.6° |
| C21 | C19 | C18 | 118.1° | 120.1° |
| C19 | C21 | C20 | 122.4° | 119.5° |
| C21 | C19 | H16 | 121.0° | 120.0° |
| C19 | C18 | C17 | 120.0° | 120.5° |
| C19 | C18 | H15 | 120.0° | 119.7° |
| C18 | C19 | H16 | 120.9° | 119.9° |
| C21 | C20 | C23 | 108.6° | 106.5° |
| C21 | C20 | C4 | 120.3° | 120.2° |
| N2 | C9 | C10 | 116.9° | 120.0° |
| N2 | C9 | C8 | 122.3° | 120.1° |
| N6 | C23 | C20 | 103.1° | 106.2° |
| N6 | C23 | H18 | 111.0° | 109.9° |
| N6 | C23 | H19 | 111.0° | 110.3° |
| C23 | N6 | H17 | 123.6° | 125.6° |
| C18 | C17 | C4 | 121.6° | 120.1° |
| C17 | C18 | H15 | 120.0° | 119.8° |
| C18 | C17 | H14 | 119.2° | 120.0° |
| C23 | C20 | C4 | 131.1° | 133.3° |
| C20 | C23 | H18 | 111.0° | 110.1° |
| C20 | C23 | H19 | 111.0° | 110.1° |
| C20 | C4 | C17 | 117.6° | 119.7° |
| C20 | C4 | C2 | 123.7° | 120.1° |
| C17 | C4 | C2 | 118.7° | 120.2° |
| C4 | C17 | H14 | 119.2° | 120.0° |
| C4 | C2 | C3 | 121.0° | 120.4° |
| C4 | C2 | C1 | 122.9° | 120.5° |
| C16 | C7 | C8 | 110.3° | 109.5° |
| C16 | C7 | O1 | 105.9° | 109.5° |
| C7 | C16 | H10 | 109.5° | 109.5° |
| C7 | C16 | H11 | 109.5° | 109.4° |
| C7 | C16 | H9 | 109.5° | 109.5° |
| C16 | C7 | H3 | 109.5° | 109.5° |
| C10 | C9 | C8 | 120.7° | 119.9° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C9 | C10 | H4 | 120.1° | 120.0° |
| C9 | C8 | C7 | 122.0° | 120.0° |
| C9 | C8 | C13 | 119.1° | 120.0° |
| C8 | C7 | O1 | 110.5° | 109.4° |
| C7 | C8 | C13 | 118.9° | 120.1° |
| C8 | C7 | H3 | 109.7° | 109.4° |
| C7 | O1 | C6 | 118.5° | 117.0° |
| O1 | C7 | H3 | 110.8° | 109.5° |
| C2 | C3 | C6 | 120.2° | 118.3° |
| C3 | C2 | C1 | 116.0° | 119.1° |
| C2 | C3 | H2 | 119.9° | 120.8° |
| C3 | C6 | O1 | 125.3° | 120.4° |
| C3 | C6 | C5 | 118.9° | 119.1° |
| C6 | C3 | H2 | 119.9° | 120.9° |
| C2 | C1 | N1 | 125.7° | 120.8° |
| C2 | C1 | H1 | 117.2° | 119.6° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H4 | 120.1° | 120.1° |
| C10 | C11 | H5 | 120.1° | 120.0° |
| C8 | C13 | C12 | 119.9° | 120.0° |
| C8 | C13 | H6 | 120.0° | 120.0° |
| O1 | C6 | C5 | 115.8° | 120.4° |
| C6 | C5 | N1 | 122.5° | 120.8° |
| C6 | C5 | N5 | 119.3° | 119.6° |
| C1 | N1 | C5 | 116.7° | 121.8° |
| N1 | C1 | H1 | 117.2° | 119.6° |
| N1 | C5 | N5 | 118.3° | 119.6° |
| C5 | N5 | H12 | 109.5° | 120.0° |
| C5 | N5 | H13 | 109.5° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C11 | C12 | F1 | 120.1° | 120.0° |
| C12 | C11 | H5 | 120.1° | 119.9° |
| C13 | C12 | F1 | 119.2° | 120.0° |
| C12 | C13 | H6 | 120.1° | 119.9° |
| H18 | C23 | H19 | 109.5° | 110.1° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H9 | 109.5° | 109.5° |
| H11 | C16 | H9 | 109.4° | 109.5° |
| H12 | N5 | H13 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | N4 | H8 | 180.0° | 180.0° |
| C15 | C14 | N3 | H7 | 180.0° | 179.7° |
| C14 | C15 | N4 | N2 | 1.1° | 0.2° |
| C15 | C14 | N3 | N2 | 0.5° | 0.2° |
| N4 | C15 | C14 | N3 | 0.4° | 0.0° |
| C15 | N4 | N2 | N3 | 1.6° | 0.4° |
| C15 | N4 | N2 | C9 | 176.9° | 180.0° |
| N4 | C15 | C14 | H7 | 179.6° | 179.7° |
| C14 | N3 | N2 | N4 | 1.3° | 0.4° |
| C14 | N3 | N2 | C9 | 176.7° | 180.0° |
| N3 | C14 | C15 | H8 | 179.6° | 180.0° |
| O2 | C22 | C21 | N6 | 178.5° | 179.9° |
| O2 | C22 | C21 | C19 | 3.4° | 0.1° |
| O2 | C22 | C21 | C20 | 177.4° | 179.5° |
| O2 | C22 | N6 | C23 | 173.6° | 179.7° |
| O2 | C22 | N6 | H17 | 6.4° | 0.0° |
| N4 | N2 | N3 | C9 | 175.3° | 179.6° |
| N4 | N2 | C9 | C10 | 117.6° | 48.5° |
| N4 | N2 | C9 | C8 | 61.9° | 131.5° |
| N2 | N4 | C15 | H8 | 178.9° | 179.8° |
| C22 | C21 | C19 | C20 | 179.0° | 179.3° |
| C22 | C21 | C19 | C18 | 179.7° | 180.0° |
| C21 | C22 | N6 | C23 | 7.9° | 0.4° |
| C22 | C21 | C20 | C23 | 1.1° | 0.5° |
| C22 | C21 | C20 | C4 | 178.8° | 179.6° |
| C22 | C21 | C19 | H16 | 0.2° | 0.1° |
| C21 | C22 | N6 | H17 | 172.1° | 180.0° |
| N6 | C22 | C21 | C19 | 175.1° | 180.0° |
| N6 | C22 | C21 | C20 | 4.0° | 0.6° |
| C22 | N6 | C23 | H17 | 180.0° | 179.7° |
| C22 | N6 | C23 | C20 | 8.3° | 0.1° |
| C22 | N6 | C23 | H18 | 110.6° | 119.0° |
| C22 | N6 | C23 | H19 | 127.3° | 119.4° |
| N3 | N2 | C9 | C10 | 57.7° | 131.1° |
| N3 | N2 | C9 | C8 | 122.8° | 48.9° |
| N2 | N3 | C14 | H7 | 179.6° | 180.0° |
| C21 | C19 | C18 | H16 | 180.0° | 179.9° |
| C21 | C19 | C18 | C17 | 0.9° | 0.1° |
| C19 | C21 | C20 | C23 | 179.8° | 180.0° |
| C19 | C21 | C20 | C4 | 0.4° | 0.9° |
| C21 | C19 | C18 | H15 | 179.1° | 179.7° |
| C18 | C19 | C21 | C20 | 0.7° | 0.7° |
| C19 | C18 | C17 | H15 | 180.0° | 179.8° |
| C19 | C18 | C17 | C4 | 0.0° | 0.2° |
| C19 | C18 | C17 | H14 | 180.0° | 179.8° |
| C21 | C20 | C23 | N6 | 5.4° | 0.3° |
| C21 | C20 | C23 | C4 | 179.8° | 179.0° |
| C21 | C20 | C4 | C17 | 1.3° | 0.6° |
| C21 | C20 | C4 | C2 | 178.0° | 179.4° |
| C20 | C21 | C19 | H16 | 179.2° | 179.4° |
| C21 | C20 | C23 | H18 | 113.6° | 119.2° |
| C21 | C20 | C23 | H19 | 124.4° | 119.2° |
| N2 | C9 | C10 | C8 | 179.5° | 180.0° |
| N2 | C9 | C8 | C7 | 1.7° | 0.3° |
| N2 | C9 | C10 | C11 | 179.9° | 180.0° |
| N2 | C9 | C8 | C13 | 179.3° | 179.5° |
| N2 | C9 | C10 | H4 | 0.1° | 0.2° |
| N6 | C23 | C20 | H18 | 119.0° | 118.9° |
| N6 | C23 | C20 | H19 | 119.0° | 119.4° |
| N6 | C23 | C20 | C4 | 174.4° | 179.2° |
| N6 | C23 | H18 | H19 | 123.0° | 121.8° |
| C18 | C17 | C4 | C20 | 1.1° | 0.0° |
| C18 | C17 | C4 | H14 | 180.0° | 180.0° |
| C18 | C17 | C4 | C2 | 178.2° | 180.0° |
| C17 | C18 | C19 | H16 | 179.0° | 180.0° |
| C23 | C20 | C4 | C17 | 178.9° | 179.4° |
| C23 | C20 | C4 | C2 | 1.8° | 0.5° |
| C20 | C23 | H18 | H19 | 122.9° | 121.6° |
| C20 | C23 | N6 | H17 | 171.7° | 179.7° |
| C20 | C4 | C17 | C2 | 179.3° | 180.0° |
| C20 | C4 | C2 | C3 | 146.7° | 130.0° |
| C20 | C4 | C2 | C1 | 32.8° | 50.0° |
| C20 | C4 | C17 | H14 | 178.9° | 180.0° |
| C4 | C20 | C23 | H18 | 66.6° | 61.8° |
| C4 | C20 | C23 | H19 | 55.4° | 59.8° |
| C17 | C4 | C2 | C3 | 32.5° | 50.0° |
| C17 | C4 | C2 | C1 | 147.9° | 130.0° |
| C4 | C17 | C18 | H15 | 180.0° | 180.0° |
| C4 | C2 | C3 | C1 | 179.6° | 180.0° |
| C4 | C2 | C3 | C6 | 179.8° | 180.0° |
| C4 | C2 | C1 | N1 | 179.5° | 179.9° |
| C2 | C4 | C17 | H14 | 1.8° | 0.0° |
| C4 | C2 | C3 | H2 | 0.2° | 0.3° |
| C4 | C2 | C1 | H1 | 0.5° | 0.0° |
| C16 | C7 | C8 | C9 | 110.5° | 83.6° |
| C16 | C7 | C8 | O1 | 116.8° | 120.0° |
| C16 | C7 | C8 | H3 | 120.7° | 120.0° |
| C16 | C7 | O1 | H3 | 118.7° | 120.1° |
| C16 | C7 | C8 | C13 | 70.5° | 95.5° |
| C16 | C7 | O1 | C6 | 160.8° | 85.0° |
| C7 | C16 | H10 | H11 | 120.0° | 120.0° |
| C7 | C16 | H10 | H9 | 120.0° | 120.0° |
| C7 | C16 | H11 | H9 | 120.0° | 120.0° |
| C10 | C9 | C8 | C7 | 178.8° | 179.7° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C10 | C9 | C8 | C13 | 0.2° | 0.5° |
| C9 | C10 | C11 | C12 | 0.8° | 0.4° |
| C9 | C10 | C11 | H5 | 179.2° | 179.7° |
| C9 | C8 | C7 | C13 | 179.0° | 179.2° |
| C9 | C8 | C7 | O1 | 132.7° | 156.4° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C8 | C13 | C12 | 0.7° | 0.8° |
| C8 | C9 | C10 | H4 | 179.4° | 179.7° |
| C9 | C8 | C13 | H6 | 179.3° | 179.7° |
| C9 | C8 | C7 | H3 | 10.2° | 36.4° |
| C8 | C7 | O1 | H3 | 121.8° | 119.9° |
| C8 | C7 | O1 | C6 | 79.7° | 155.0° |
| C7 | C8 | C13 | C12 | 178.3° | 179.9° |
| C7 | C8 | C13 | H6 | 1.7° | 0.6° |
| C8 | C7 | C16 | H10 | 180.0° | 60.0° |
| C8 | C7 | C16 | H11 | 60.0° | 180.0° |
| C8 | C7 | C16 | H9 | 60.0° | 60.1° |
| C7 | O1 | C6 | C3 | 2.9° | 4.8° |
| O1 | C7 | C8 | C13 | 46.3° | 24.5° |
| C7 | O1 | C6 | C5 | 178.2° | 175.2° |
| O1 | C7 | C16 | H10 | 60.4° | 60.0° |
| O1 | C7 | C16 | H11 | 179.6° | 60.0° |
| O1 | C7 | C16 | H9 | 59.6° | 180.0° |
| C2 | C3 | C6 | H2 | 180.0° | 179.7° |
| C2 | C3 | C6 | O1 | 179.1° | 180.0° |
| C2 | C3 | C6 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | N1 | 0.9° | 0.0° |
| C3 | C2 | C1 | H1 | 179.1° | 179.9° |
| C6 | C3 | C2 | C1 | 0.6° | 0.0° |
| C3 | C6 | O1 | C5 | 178.9° | 180.0° |
| C3 | C6 | C5 | N1 | 0.9° | 0.0° |
| C3 | C6 | C5 | N5 | 179.5° | 180.0° |
| C2 | C1 | N1 | H1 | 180.0° | 179.9° |
| C2 | C1 | N1 | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.4° | 179.7° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | F1 | 179.8° | 180.0° |
| C8 | C13 | C12 | C11 | 0.4° | 0.5° |
| C8 | C13 | C12 | H6 | 180.0° | 179.5° |
| C8 | C13 | C12 | F1 | 179.4° | 179.4° |
| C13 | C8 | C7 | H3 | 168.7° | 144.4° |
| O1 | C6 | C5 | N1 | 179.9° | 180.0° |
| O1 | C6 | C5 | N5 | 0.5° | 0.0° |
| O1 | C6 | C3 | H2 | 0.9° | 0.2° |
| C6 | O1 | C7 | H3 | 42.1° | 35.1° |
| C6 | C5 | N1 | C1 | 0.7° | 0.0° |
| C6 | C5 | N1 | N5 | 179.6° | 180.0° |
| C5 | C6 | C3 | H2 | 179.8° | 179.7° |
| C6 | C5 | N5 | H12 | 179.6° | 0.0° |
| C6 | C5 | N5 | H13 | 59.6° | 180.0° |
| C1 | N1 | C5 | N5 | 179.7° | 180.0° |
| C5 | N1 | C1 | H1 | 179.7° | 180.0° |
| N1 | C5 | N5 | H12 | 0.0° | 180.0° |
| N1 | C5 | N5 | H13 | 120.0° | 0.0° |
| C5 | N5 | H12 | H13 | 120.0° | 179.9° |
| C11 | C12 | C13 | F1 | 179.9° | 179.9° |
| C12 | C11 | C10 | H4 | 179.2° | 179.9° |
| C11 | C12 | C13 | H6 | 179.5° | 179.9° |
| C13 | C12 | C11 | H5 | 179.7° | 180.0° |
| F1 | C12 | C11 | H5 | 0.2° | 0.1° |
| F1 | C12 | C13 | H6 | 0.6° | 0.0° |
| H15 | C18 | C17 | H14 | 0.0° | 0.1° |
| H15 | C18 | C19 | H16 | 1.0° | 0.2° |
| H4 | C10 | C11 | H5 | 0.8° | 0.0° |
| H7 | C14 | C15 | H8 | 0.5° | 0.3° |
| H18 | C23 | N6 | H17 | 69.3° | 60.7° |
| H19 | C23 | N6 | H17 | 52.7° | 61.0° |
| H10 | C16 | H11 | H9 | 120.0° | 120.0° |
| H10 | C16 | C7 | H3 | 59.2° | 180.0° |
| H11 | C16 | C7 | H3 | 60.8° | 60.0° |
| H9 | C16 | C7 | H3 | 179.2° | 59.9° |
