ID9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.47Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.41Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| N4 | N6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.43Å | Aromatic |
| N6 | C7 | sing | 1.36Å | 1.31Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.42Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.49Å | |
| C8 | C11 | sing | 1.51Å | 1.48Å | |
| C3 | O12 | sing | 1.36Å | 1.36Å | |
| O12 | C13 | sing | 1.43Å | 1.39Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | N15 | sing | 1.35Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.35Å | Aromatic |
| C14 | N18 | doub | 1.30Å | 1.31Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.35Å | Aromatic |
| N15 | C19 | sing | 1.46Å | 1.44Å | |
| C17 | C20 | sing | 1.48Å | 1.49Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.35Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.36Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.08Å | 1.08Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C25 | H44 | sing | 1.08Å | 1.08Å | |
| C1 | H26 | sing | 1.08Å | 1.08Å | |
| C2 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.1° | 120.1° |
| C2 | C1 | C5 | 115.3° | 119.2° |
| C2 | C1 | H26 | 122.3° | 120.4° |
| C1 | C2 | H27 | 119.5° | 120.0° |
| C2 | C3 | N4 | 123.0° | 120.8° |
| C2 | C3 | O12 | 121.8° | 119.6° |
| C3 | C2 | H27 | 119.4° | 120.0° |
| C3 | N4 | N6 | 113.7° | 120.6° |
| N4 | C3 | O12 | 115.2° | 119.6° |
| C1 | C5 | N6 | 120.3° | 119.3° |
| C1 | C5 | N9 | 131.5° | 132.7° |
| C5 | C1 | H26 | 122.4° | 120.4° |
| N4 | N6 | C5 | 126.4° | 120.0° |
| N4 | N6 | C7 | 126.4° | 132.9° |
| C5 | N6 | C7 | 107.2° | 107.1° |
| N6 | C5 | N9 | 107.8° | 108.1° |
| N6 | C7 | C8 | 108.1° | 107.3° |
| N6 | C7 | C10 | 123.1° | 126.4° |
| C7 | C8 | N9 | 108.0° | 108.6° |
| C8 | C7 | C10 | 128.7° | 126.3° |
| C7 | C8 | C11 | 126.8° | 125.8° |
| C5 | N9 | C8 | 108.8° | 109.0° |
| N9 | C8 | C11 | 125.1° | 125.7° |
| C7 | C10 | H29 | 109.5° | 109.4° |
| C7 | C10 | H28 | 109.5° | 109.5° |
| C7 | C10 | H30 | 109.4° | 109.5° |
| C8 | C11 | H33 | 109.5° | 109.5° |
| C8 | C11 | H31 | 109.5° | 109.5° |
| C8 | C11 | H32 | 109.5° | 109.5° |
| C3 | O12 | C13 | 123.6° | 117.0° |
| O12 | C13 | C14 | 106.0° | 109.5° |
| O12 | C13 | H34 | 110.4° | 109.5° |
| O12 | C13 | H35 | 110.3° | 109.5° |
| C13 | C14 | N15 | 127.7° | 125.5° |
| C13 | C14 | N18 | 124.5° | 125.5° |
| C14 | C13 | H34 | 110.3° | 109.5° |
| C14 | C13 | H35 | 110.4° | 109.4° |
| C14 | N15 | C16 | 108.4° | 107.4° |
| N15 | C14 | N18 | 107.8° | 109.0° |
| C14 | N15 | C19 | 125.6° | 126.3° |
| N15 | C16 | C17 | 106.3° | 106.7° |
| C16 | N15 | C19 | 126.0° | 126.3° |
| N15 | C16 | H36 | 126.9° | 126.7° |
| C16 | C17 | N18 | 109.5° | 107.7° |
| C16 | C17 | C20 | 128.3° | 126.1° |
| C17 | C16 | H36 | 126.9° | 126.6° |
| C14 | N18 | C17 | 108.0° | 109.2° |
| N18 | C17 | C20 | 122.2° | 126.2° |
| N15 | C19 | H38 | 109.5° | 109.4° |
| N15 | C19 | H37 | 109.5° | 109.4° |
| N15 | C19 | H39 | 109.4° | 109.5° |
| C17 | C20 | C21 | 118.8° | 120.1° |
| C17 | C20 | C25 | 121.3° | 120.2° |
| C20 | C21 | C22 | 122.8° | 119.8° |
| C21 | C20 | C25 | 119.9° | 119.8° |
| C20 | C21 | H40 | 118.6° | 120.1° |
| C21 | C22 | C23 | 117.9° | 120.1° |
| C22 | C21 | H40 | 118.6° | 120.1° |
| C21 | C22 | H41 | 121.0° | 119.9° |
| C22 | C23 | C24 | 119.5° | 120.2° |
| C23 | C22 | H41 | 121.1° | 119.9° |
| C22 | C23 | H42 | 120.3° | 119.9° |
| C23 | C24 | C25 | 122.4° | 120.1° |
| C24 | C23 | H42 | 120.3° | 119.9° |
| C23 | C24 | H43 | 118.8° | 119.9° |
| C20 | C25 | C24 | 117.2° | 119.9° |
| C20 | C25 | H44 | 121.4° | 120.0° |
| C25 | C24 | H43 | 118.8° | 120.0° |
| C24 | C25 | H44 | 121.4° | 120.1° |
| H29 | C10 | H28 | 109.5° | 109.5° |
| H29 | C10 | H30 | 109.5° | 109.5° |
| H28 | C10 | H30 | 109.5° | 109.5° |
| H33 | C11 | H31 | 109.5° | 109.4° |
| H33 | C11 | H32 | 109.5° | 109.4° |
| H31 | C11 | H32 | 109.4° | 109.5° |
| H34 | C13 | H35 | 109.5° | 109.5° |
| H38 | C19 | H37 | 109.4° | 109.5° |
| H38 | C19 | H39 | 109.5° | 109.5° |
| H37 | C19 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H27 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 2.5° | 0.0° |
| C2 | C1 | C5 | H26 | 180.0° | 179.8° |
| C2 | C1 | C5 | N6 | 4.5° | 0.1° |
| C2 | C1 | C5 | N9 | 176.8° | 180.0° |
| C1 | C2 | C3 | O12 | 177.4° | 180.0° |
| C2 | C3 | N4 | O12 | 179.9° | 180.0° |
| C3 | C2 | C1 | C5 | 4.0° | 0.0° |
| C2 | C3 | N4 | N6 | 1.3° | 0.1° |
| C2 | C3 | O12 | C13 | 170.8° | 180.0° |
| C3 | C2 | C1 | H26 | 176.0° | 179.8° |
| C3 | N4 | N6 | C5 | 2.0° | 0.0° |
| C3 | N4 | N6 | C7 | 178.9° | 179.9° |
| N4 | C3 | O12 | C13 | 9.0° | 0.0° |
| N4 | C3 | C2 | H27 | 177.5° | 179.9° |
| C1 | C5 | N6 | N4 | 3.8° | 0.1° |
| C1 | C5 | N6 | N9 | 173.9° | 179.9° |
| C1 | C5 | N6 | C7 | 176.9° | 180.0° |
| C1 | C5 | N9 | C8 | 174.8° | 180.0° |
| C5 | C1 | C2 | H27 | 176.0° | 180.0° |
| N4 | N6 | C5 | C7 | 179.3° | 179.9° |
| N4 | N6 | C7 | C8 | 177.9° | 179.9° |
| N4 | N6 | C5 | N9 | 177.8° | 180.0° |
| N4 | N6 | C7 | C10 | 1.2° | 0.0° |
| N6 | N4 | C3 | O12 | 178.6° | 180.0° |
| C5 | N6 | C7 | C8 | 2.9° | 0.0° |
| N6 | C5 | N9 | C8 | 1.8° | 0.1° |
| C5 | N6 | C7 | C10 | 179.6° | 179.9° |
| N6 | C5 | C1 | H26 | 175.5° | 179.7° |
| N6 | C7 | C8 | C10 | 176.5° | 180.0° |
| C7 | N6 | C5 | N9 | 3.0° | 0.1° |
| N6 | C7 | C8 | N9 | 1.8° | 0.0° |
| N6 | C7 | C8 | C11 | 178.6° | 179.9° |
| N6 | C7 | C10 | H29 | 88.2° | 90.0° |
| N6 | C7 | C10 | H28 | 151.8° | 150.0° |
| N6 | C7 | C10 | H30 | 31.8° | 30.0° |
| C7 | C8 | N9 | C5 | 0.1° | 0.1° |
| C7 | C8 | N9 | C11 | 176.9° | 180.0° |
| C8 | C7 | C10 | H29 | 87.8° | 90.0° |
| C8 | C7 | C10 | H28 | 32.2° | 30.0° |
| C8 | C7 | C10 | H30 | 152.2° | 150.0° |
| C7 | C8 | C11 | H33 | 176.3° | 90.0° |
| C7 | C8 | C11 | H31 | 56.3° | 150.0° |
| C7 | C8 | C11 | H32 | 63.7° | 29.9° |
| C5 | N9 | C8 | C11 | 176.8° | 179.9° |
| N9 | C5 | C1 | H26 | 3.2° | 0.2° |
| N9 | C8 | C7 | C10 | 178.3° | 180.0° |
| N9 | C8 | C11 | H33 | 0.0° | 90.0° |
| N9 | C8 | C11 | H31 | 120.0° | 30.0° |
| N9 | C8 | C11 | H32 | 120.0° | 150.0° |
| C10 | C7 | C8 | C11 | 4.9° | 0.0° |
| C7 | C10 | H29 | H28 | 120.0° | 120.0° |
| C7 | C10 | H29 | H30 | 120.0° | 120.0° |
| C7 | C10 | H28 | H30 | 120.0° | 120.0° |
| C8 | C11 | H33 | H31 | 120.0° | 120.1° |
| C8 | C11 | H33 | H32 | 120.0° | 120.0° |
| C8 | C11 | H31 | H32 | 120.0° | 120.1° |
| C3 | O12 | C13 | C14 | 179.7° | 180.0° |
| C3 | O12 | C13 | H34 | 60.3° | 60.0° |
| C3 | O12 | C13 | H35 | 60.8° | 60.0° |
| O12 | C3 | C2 | H27 | 2.7° | 0.0° |
| O12 | C13 | C14 | H34 | 119.5° | 120.0° |
| O12 | C13 | C14 | H35 | 119.5° | 120.0° |
| O12 | C13 | C14 | N15 | 58.7° | 90.0° |
| O12 | C13 | C14 | N18 | 122.0° | 89.7° |
| O12 | C13 | H34 | H35 | 121.6° | 120.0° |
| C13 | C14 | N15 | N18 | 179.4° | 179.8° |
| C13 | C14 | N15 | C16 | 179.4° | 180.0° |
| C13 | C14 | N18 | C17 | 179.8° | 179.8° |
| C13 | C14 | N15 | C19 | 1.6° | 0.2° |
| C14 | C13 | H34 | H35 | 121.6° | 120.0° |
| C14 | N15 | C16 | C19 | 179.0° | 179.8° |
| C14 | N15 | C16 | C17 | 1.5° | 0.0° |
| N15 | C14 | N18 | C17 | 0.4° | 0.4° |
| N15 | C14 | C13 | H34 | 60.8° | 30.0° |
| N15 | C14 | C13 | H35 | 178.1° | 150.0° |
| C14 | N15 | C16 | H36 | 178.5° | 179.8° |
| C14 | N15 | C19 | H38 | 180.0° | 90.0° |
| C14 | N15 | C19 | H37 | 60.0° | 150.0° |
| C14 | N15 | C19 | H39 | 60.0° | 30.0° |
| N15 | C16 | C17 | H36 | 180.0° | 179.8° |
| C16 | N15 | C14 | N18 | 1.2° | 0.3° |
| N15 | C16 | C17 | N18 | 1.3° | 0.2° |
| N15 | C16 | C17 | C20 | 178.4° | 179.8° |
| C16 | N15 | C19 | H38 | 1.1° | 89.7° |
| C16 | N15 | C19 | H37 | 121.1° | 30.2° |
| C16 | N15 | C19 | H39 | 118.9° | 150.3° |
| C16 | C17 | N18 | C14 | 0.5° | 0.4° |
| C16 | C17 | N18 | C20 | 177.3° | 180.0° |
| C17 | C16 | N15 | C19 | 177.5° | 179.8° |
| C16 | C17 | C20 | C21 | 171.6° | 180.0° |
| C16 | C17 | C20 | C25 | 6.6° | 0.3° |
| N18 | C14 | N15 | C19 | 177.8° | 180.0° |
| C14 | N18 | C17 | C20 | 177.9° | 179.6° |
| N18 | C14 | C13 | H34 | 118.5° | 150.2° |
| N18 | C14 | C13 | H35 | 2.6° | 30.3° |
| N18 | C17 | C20 | C21 | 5.2° | 0.0° |
| N18 | C17 | C20 | C25 | 176.6° | 179.7° |
| N18 | C17 | C16 | H36 | 178.7° | 180.0° |
| C19 | N15 | C16 | H36 | 2.5° | 0.0° |
| N15 | C19 | H38 | H37 | 120.0° | 119.9° |
| N15 | C19 | H38 | H39 | 120.0° | 120.0° |
| N15 | C19 | H37 | H39 | 120.0° | 120.0° |
| C17 | C20 | C21 | C25 | 178.2° | 179.7° |
| C17 | C20 | C21 | C22 | 175.5° | 180.0° |
| C17 | C20 | C25 | C24 | 179.9° | 179.7° |
| C20 | C17 | C16 | H36 | 1.6° | 0.0° |
| C17 | C20 | C21 | H40 | 4.5° | 0.1° |
| C17 | C20 | C25 | H44 | 0.1° | 0.1° |
| C20 | C21 | C22 | H40 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 2.8° | 0.0° |
| C21 | C20 | C25 | C24 | 1.7° | 0.6° |
| C20 | C21 | C22 | H41 | 177.2° | 179.9° |
| C21 | C20 | C25 | H44 | 178.2° | 179.7° |
| C21 | C22 | C23 | H41 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.5° | 0.0° |
| C22 | C21 | C20 | C25 | 2.7° | 0.3° |
| C21 | C22 | C23 | H42 | 178.5° | 180.0° |
| C22 | C23 | C24 | H42 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 6.1° | 0.3° |
| C23 | C22 | C21 | H40 | 177.2° | 179.9° |
| C22 | C23 | C24 | H43 | 173.9° | 180.0° |
| C23 | C24 | C25 | C20 | 6.2° | 0.6° |
| C23 | C24 | C25 | H43 | 180.0° | 179.7° |
| C24 | C23 | C22 | H41 | 178.4° | 179.9° |
| C23 | C24 | C25 | H44 | 173.8° | 179.7° |
| C20 | C25 | C24 | H44 | 180.0° | 179.7° |
| C25 | C20 | C21 | H40 | 177.3° | 179.8° |
| C20 | C25 | C24 | H43 | 173.8° | 179.7° |
| C25 | C24 | C23 | H42 | 173.9° | 179.7° |
| H29 | C10 | H28 | H30 | 120.0° | 120.0° |
| H33 | C11 | H31 | H32 | 120.0° | 119.9° |
| H38 | C19 | H37 | H39 | 120.0° | 120.0° |
| H40 | C21 | C22 | H41 | 2.8° | 0.0° |
| H41 | C22 | C23 | H42 | 1.5° | 0.1° |
| H42 | C23 | C24 | H43 | 6.1° | 0.0° |
| H43 | C24 | C25 | H44 | 6.2° | 0.0° |
| H26 | C1 | C2 | H27 | 4.0° | 0.2° |
