88E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C16 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.42Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N6 | sing | 1.36Å | 1.31Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.41Å | Aromatic |
| C7 | N6 | sing | 1.40Å | 1.46Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| N5 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | O17 | sing | 1.36Å | 1.40Å | |
| O17 | C18 | sing | 1.43Å | 1.40Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | N20 | sing | 1.47Å | 1.38Å | |
| C19 | N20 | sing | 1.47Å | 1.27Å | |
| C22 | O23 | sing | 1.43Å | 1.38Å | |
| N20 | C25 | sing | 1.47Å | 1.38Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | O23 | sing | 1.43Å | 1.38Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.9° | 119.9° |
| C15 | C16 | C7 | 120.5° | 120.9° |
| C16 | C15 | H5 | 120.0° | 120.0° |
| C15 | C16 | H6 | 119.7° | 119.6° |
| C15 | C14 | C13 | 119.6° | 121.1° |
| C15 | C14 | C9 | 119.9° | 119.5° |
| C14 | C15 | H5 | 120.0° | 120.1° |
| C14 | C13 | C12 | 119.8° | 119.7° |
| C13 | C14 | C9 | 120.5° | 119.3° |
| C14 | C13 | H4 | 120.1° | 120.2° |
| C13 | C12 | C11 | 119.9° | 121.0° |
| C13 | C12 | H3 | 120.1° | 119.5° |
| C12 | C13 | H4 | 120.1° | 120.2° |
| C1 | C2 | N6 | 127.3° | 126.2° |
| C1 | C2 | C3 | 125.3° | 126.2° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C16 | C7 | N6 | 118.4° | 119.7° |
| C16 | C7 | C8 | 119.6° | 120.7° |
| C7 | C16 | H6 | 119.7° | 119.5° |
| C14 | C9 | C8 | 120.2° | 119.4° |
| C14 | C9 | C10 | 119.5° | 119.4° |
| C12 | C11 | C10 | 120.3° | 121.0° |
| C12 | C11 | H2 | 119.8° | 119.5° |
| C11 | C12 | H3 | 120.1° | 119.5° |
| N6 | C2 | C3 | 107.4° | 107.7° |
| C2 | N6 | C7 | 123.1° | 126.1° |
| C2 | N6 | N5 | 110.5° | 107.9° |
| C2 | C3 | C4 | 105.1° | 107.9° |
| C2 | C3 | H20 | 127.4° | 126.0° |
| N6 | C7 | C8 | 122.0° | 119.7° |
| C7 | N6 | N5 | 126.4° | 126.0° |
| C7 | C8 | C9 | 119.9° | 119.5° |
| C7 | C8 | H21 | 120.0° | 120.3° |
| C8 | C9 | C10 | 120.3° | 121.2° |
| C9 | C8 | H21 | 120.1° | 120.2° |
| C9 | C10 | C11 | 120.0° | 119.7° |
| C9 | C10 | H1 | 120.0° | 120.2° |
| C11 | C10 | H1 | 120.0° | 120.2° |
| C10 | C11 | H2 | 119.8° | 119.5° |
| N6 | N5 | C4 | 109.6° | 108.2° |
| C3 | C4 | N5 | 107.5° | 108.3° |
| C3 | C4 | O17 | 123.4° | 125.8° |
| C4 | C3 | H20 | 127.5° | 126.1° |
| N5 | C4 | O17 | 129.2° | 125.9° |
| C4 | O17 | C18 | 119.6° | 117.0° |
| O17 | C18 | C19 | 109.6° | 109.4° |
| O17 | C18 | H22 | 109.4° | 109.5° |
| O17 | C18 | H23 | 109.4° | 109.5° |
| C18 | C19 | N20 | 116.7° | 109.5° |
| C18 | C19 | H7 | 107.6° | 109.4° |
| C18 | C19 | H8 | 107.6° | 109.5° |
| C19 | C18 | H22 | 109.4° | 109.4° |
| C19 | C18 | H23 | 109.4° | 109.5° |
| C22 | C21 | N20 | 113.0° | 109.2° |
| C21 | C22 | O23 | 115.1° | 109.3° |
| C22 | C21 | H9 | 108.6° | 109.5° |
| C22 | C21 | H10 | 108.6° | 109.5° |
| C21 | C22 | H11 | 108.0° | 109.5° |
| C21 | C22 | H12 | 108.0° | 109.5° |
| C21 | N20 | C19 | 113.7° | 111.0° |
| C21 | N20 | C25 | 114.2° | 110.7° |
| N20 | C21 | H9 | 108.6° | 109.5° |
| N20 | C21 | H10 | 108.6° | 109.5° |
| C19 | N20 | C25 | 111.2° | 111.0° |
| N20 | C19 | H7 | 107.6° | 109.5° |
| N20 | C19 | H8 | 107.6° | 109.5° |
| C22 | O23 | C24 | 115.8° | 113.7° |
| O23 | C22 | H11 | 108.1° | 109.4° |
| O23 | C22 | H12 | 108.1° | 109.5° |
| N20 | C25 | C24 | 114.3° | 109.3° |
| N20 | C25 | H15 | 108.2° | 109.5° |
| N20 | C25 | H16 | 108.2° | 109.5° |
| C25 | C24 | O23 | 115.6° | 109.3° |
| C25 | C24 | H13 | 107.9° | 109.5° |
| C25 | C24 | H14 | 107.9° | 109.5° |
| C24 | C25 | H15 | 108.2° | 109.5° |
| C24 | C25 | H16 | 108.2° | 109.6° |
| O23 | C24 | H13 | 107.9° | 109.5° |
| O23 | C24 | H14 | 107.9° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.6° |
| H11 | C22 | H12 | 109.5° | 109.6° |
| H13 | C24 | H14 | 109.5° | 109.4° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.4° | 109.5° |
| H17 | C1 | H19 | 109.5° | 109.4° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.8° | 180.0° |
| C15 | C16 | C7 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | C9 | 0.2° | 0.3° |
| C15 | C16 | C7 | N6 | 179.3° | 179.9° |
| C15 | C16 | C7 | C8 | 0.7° | 0.0° |
| C15 | C14 | C13 | C9 | 179.9° | 179.7° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C14 | C15 | C16 | C7 | 0.8° | 0.0° |
| C15 | C14 | C9 | C8 | 0.5° | 0.6° |
| C15 | C14 | C9 | C10 | 179.9° | 179.7° |
| C15 | C14 | C13 | H4 | 0.1° | 0.4° |
| C14 | C15 | C16 | H6 | 179.2° | 180.0° |
| C14 | C13 | C12 | H4 | 180.0° | 179.6° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C9 | C8 | 179.6° | 179.7° |
| C13 | C14 | C9 | C10 | 0.1° | 0.6° |
| C14 | C13 | C12 | H3 | 179.9° | 180.0° |
| C13 | C14 | C15 | H5 | 0.2° | 0.0° |
| C12 | C13 | C14 | C9 | 0.2° | 0.3° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H2 | 179.9° | 180.0° |
| C1 | C2 | N6 | C3 | 179.0° | 179.7° |
| C1 | C2 | N6 | C7 | 1.7° | 0.0° |
| C1 | C2 | N6 | N5 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H19 | 120.0° | 120.0° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C1 | C2 | C3 | H20 | 0.2° | 0.0° |
| C16 | C7 | N6 | C2 | 126.2° | 35.0° |
| C16 | C7 | N6 | C8 | 178.5° | 179.9° |
| C16 | C7 | C8 | C9 | 0.1° | 0.3° |
| C16 | C7 | N6 | N5 | 52.1° | 145.2° |
| C7 | C16 | C15 | H5 | 179.2° | 180.0° |
| C16 | C7 | C8 | H21 | 179.9° | 180.0° |
| C14 | C9 | C8 | C7 | 0.5° | 0.7° |
| C14 | C9 | C8 | C10 | 179.4° | 179.1° |
| C14 | C9 | C10 | C11 | 0.1° | 0.6° |
| C14 | C9 | C10 | H1 | 179.9° | 179.7° |
| C9 | C14 | C13 | H4 | 179.8° | 180.0° |
| C9 | C14 | C15 | H5 | 179.9° | 179.7° |
| C14 | C9 | C8 | H21 | 179.5° | 179.7° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C12 | C13 | H4 | 179.9° | 179.7° |
| C2 | N6 | C7 | N5 | 178.2° | 179.8° |
| C2 | N6 | C7 | C8 | 52.3° | 144.9° |
| N6 | C2 | C3 | C4 | 0.7° | 0.2° |
| C2 | N6 | N5 | C4 | 0.5° | 0.4° |
| N6 | C2 | C1 | H17 | 89.4° | 90.0° |
| N6 | C2 | C1 | H18 | 150.6° | 150.0° |
| N6 | C2 | C1 | H19 | 30.6° | 30.0° |
| N6 | C2 | C3 | H20 | 179.3° | 179.7° |
| C3 | C2 | N6 | C7 | 179.2° | 179.8° |
| C3 | C2 | N6 | N5 | 0.7° | 0.4° |
| C2 | C3 | C4 | H20 | 180.0° | 180.0° |
| C2 | C3 | C4 | N5 | 0.4° | 0.0° |
| C2 | C3 | C4 | O17 | 178.8° | 180.0° |
| C3 | C2 | C1 | H17 | 89.4° | 89.7° |
| C3 | C2 | C1 | H18 | 30.5° | 30.3° |
| C3 | C2 | C1 | H19 | 150.5° | 150.4° |
| N6 | C7 | C8 | C9 | 178.6° | 179.7° |
| C7 | N6 | N5 | C4 | 178.9° | 179.8° |
| N6 | C7 | C16 | H6 | 0.7° | 0.0° |
| N6 | C7 | C8 | H21 | 1.4° | 0.1° |
| C7 | C8 | C9 | H21 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 179.9° | 179.7° |
| C8 | C7 | N6 | N5 | 129.4° | 34.9° |
| C8 | C7 | C16 | H6 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 179.6° | 179.7° |
| C8 | C9 | C10 | H1 | 0.5° | 0.6° |
| C9 | C10 | C11 | H1 | 180.0° | 179.7° |
| C9 | C10 | C11 | H2 | 180.0° | 179.7° |
| C10 | C9 | C8 | H21 | 0.0° | 0.6° |
| C10 | C11 | C12 | H3 | 179.9° | 180.0° |
| N6 | N5 | C4 | C3 | 0.0° | 0.3° |
| N6 | N5 | C4 | O17 | 179.2° | 179.8° |
| C3 | C4 | N5 | O17 | 179.1° | 180.0° |
| C3 | C4 | O17 | C18 | 151.4° | 180.0° |
| N5 | C4 | O17 | C18 | 29.6° | 0.0° |
| N5 | C4 | C3 | H20 | 179.6° | 180.0° |
| C4 | O17 | C18 | C19 | 76.8° | 180.0° |
| O17 | C4 | C3 | H20 | 1.2° | 0.0° |
| C4 | O17 | C18 | H22 | 43.2° | 60.0° |
| C4 | O17 | C18 | H23 | 163.2° | 60.1° |
| O17 | C18 | C19 | H22 | 120.0° | 120.0° |
| O17 | C18 | C19 | H23 | 120.0° | 119.9° |
| O17 | C18 | C19 | N20 | 76.9° | 65.0° |
| O17 | C18 | C19 | H7 | 44.1° | 175.0° |
| O17 | C18 | C19 | H8 | 162.0° | 55.0° |
| O17 | C18 | H22 | H23 | 119.9° | 120.0° |
| C18 | C19 | N20 | C21 | 64.7° | 170.1° |
| C18 | C19 | N20 | H7 | 121.0° | 119.9° |
| C18 | C19 | N20 | H8 | 121.0° | 120.0° |
| C18 | C19 | N20 | C25 | 65.9° | 66.3° |
| C18 | C19 | H7 | H8 | 116.7° | 120.0° |
| C19 | C18 | H22 | H23 | 119.9° | 120.0° |
| C22 | C21 | N20 | H9 | 120.5° | 119.9° |
| C22 | C21 | N20 | H10 | 120.5° | 119.9° |
| C22 | C21 | N20 | C19 | 174.9° | 177.6° |
| C21 | C22 | O23 | H11 | 120.8° | 119.9° |
| C21 | C22 | O23 | H12 | 120.8° | 120.0° |
| C22 | C21 | N20 | C25 | 56.0° | 58.6° |
| C21 | C22 | O23 | C24 | 22.6° | 58.7° |
| C22 | C21 | H9 | H10 | 118.3° | 120.1° |
| C21 | C22 | H11 | H12 | 117.4° | 120.1° |
| C21 | N20 | C19 | C25 | 130.6° | 123.6° |
| N20 | C21 | C22 | O23 | 27.6° | 56.9° |
| C21 | N20 | C25 | C24 | 33.5° | 58.6° |
| C21 | N20 | C19 | H7 | 56.4° | 70.0° |
| C21 | N20 | C19 | H8 | 174.3° | 50.0° |
| N20 | C21 | H9 | H10 | 118.4° | 120.1° |
| N20 | C21 | C22 | H11 | 148.4° | 176.8° |
| N20 | C21 | C22 | H12 | 93.3° | 63.1° |
| C21 | N20 | C25 | H15 | 154.2° | 61.3° |
| C21 | N20 | C25 | H16 | 87.2° | 178.6° |
| C19 | N20 | C25 | C24 | 163.9° | 177.6° |
| N20 | C19 | H7 | H8 | 116.7° | 120.0° |
| C19 | N20 | C21 | H9 | 54.4° | 57.7° |
| C19 | N20 | C21 | H10 | 64.6° | 62.5° |
| C19 | N20 | C25 | H15 | 75.4° | 62.4° |
| C19 | N20 | C25 | H16 | 43.2° | 57.6° |
| N20 | C19 | C18 | H22 | 163.0° | 175.0° |
| N20 | C19 | C18 | H23 | 43.1° | 54.9° |
| C22 | O23 | C24 | C25 | 45.1° | 58.6° |
| O23 | C22 | C21 | H9 | 148.1° | 176.8° |
| O23 | C22 | C21 | H10 | 93.0° | 63.0° |
| O23 | C22 | H11 | H12 | 117.5° | 120.1° |
| C22 | O23 | C24 | H13 | 166.0° | 61.3° |
| C22 | O23 | C24 | H14 | 75.8° | 178.7° |
| N20 | C25 | C24 | H15 | 120.7° | 119.9° |
| N20 | C25 | C24 | H16 | 120.7° | 120.0° |
| N20 | C25 | C24 | O23 | 17.1° | 56.8° |
| C25 | N20 | C19 | H7 | 173.1° | 53.6° |
| C25 | N20 | C19 | H8 | 55.1° | 173.6° |
| C25 | N20 | C21 | H9 | 176.5° | 178.5° |
| C25 | N20 | C21 | H10 | 64.5° | 61.3° |
| N20 | C25 | C24 | H13 | 138.0° | 63.1° |
| N20 | C25 | C24 | H14 | 103.7° | 176.8° |
| N20 | C25 | H15 | H16 | 117.8° | 120.1° |
| C25 | C24 | O23 | H13 | 120.9° | 120.0° |
| C25 | C24 | O23 | H14 | 120.9° | 120.0° |
| C25 | C24 | H13 | H14 | 117.2° | 120.1° |
| C24 | C25 | H15 | H16 | 117.8° | 120.1° |
| C24 | O23 | C22 | H11 | 98.2° | 178.6° |
| C24 | O23 | C22 | H12 | 143.4° | 61.3° |
| O23 | C24 | H13 | H14 | 117.2° | 120.1° |
| O23 | C24 | C25 | H15 | 103.6° | 63.1° |
| O23 | C24 | C25 | H16 | 137.8° | 176.8° |
| H1 | C10 | C11 | H2 | 0.0° | 0.0° |
| H2 | C11 | C12 | H3 | 0.0° | 0.1° |
| H3 | C12 | C13 | H4 | 0.1° | 0.3° |
| H5 | C15 | C16 | H6 | 0.8° | 0.0° |
| H7 | C19 | C18 | H22 | 75.9° | 55.0° |
| H7 | C19 | C18 | H23 | 164.1° | 65.0° |
| H8 | C19 | C18 | H22 | 42.0° | 65.0° |
| H8 | C19 | C18 | H23 | 77.9° | 174.9° |
| H9 | C21 | C22 | H11 | 91.1° | 63.3° |
| H9 | C21 | C22 | H12 | 27.3° | 56.8° |
| H10 | C21 | C22 | H11 | 27.8° | 56.8° |
| H10 | C21 | C22 | H12 | 146.2° | 177.0° |
| H13 | C24 | C25 | H15 | 17.3° | 177.0° |
| H13 | C24 | C25 | H16 | 101.3° | 56.9° |
| H14 | C24 | C25 | H15 | 135.5° | 56.9° |
| H14 | C24 | C25 | H16 | 17.0° | 63.1° |
| H17 | C1 | H18 | H19 | 120.0° | 119.9° |
