J9C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N9 | sing | 1.40Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| N7 | N9 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N15 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C12 | sing | 1.48Å | 1.50Å | |
| N9 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | N14 | sing | 1.39Å | 1.37Å | |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | N14 | sing | 1.35Å | 1.37Å | |
| C12 | O18 | doub | 1.22Å | 1.22Å | |
| C13 | C26 | sing | 1.51Å | 1.49Å | |
| N15 | C24 | doub | 1.31Å | 1.34Å | Aromatic |
| C16 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.39Å | |
| N17 | C21 | sing | 1.40Å | 1.41Å | |
| N19 | C27 | doub | 1.32Å | 1.33Å | Aromatic |
| N19 | C23 | sing | 1.32Å | 1.32Å | Aromatic |
| N20 | C23 | doub | 1.32Å | 1.33Å | Aromatic |
| N20 | C28 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C29 | sing | 1.51Å | 1.49Å | |
| C11 | H35 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.08Å | 1.08Å | |
| C28 | H45 | sing | 1.08Å | 1.08Å | |
| C2 | H30 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| C5 | H33 | sing | 1.08Å | 1.08Å | |
| C6 | H34 | sing | 1.08Å | 1.08Å | |
| N14 | H36 | sing | 0.97Å | 1.00Å | |
| N17 | H37 | sing | 0.97Å | 1.00Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.9° | 119.9° |
| C6 | C1 | N9 | 119.9° | 120.1° |
| C1 | C6 | C5 | 119.7° | 119.9° |
| C1 | C6 | H34 | 120.2° | 120.1° |
| C2 | C1 | N9 | 120.2° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C1 | C2 | H30 | 120.1° | 120.0° |
| C1 | N9 | N7 | 118.3° | 126.1° |
| C1 | N9 | C10 | 130.4° | 126.2° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C3 | C2 | H30 | 120.1° | 120.1° |
| C2 | C3 | H31 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C4 | C3 | H31 | 119.8° | 119.9° |
| C3 | C4 | H32 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C5 | C4 | H32 | 120.1° | 120.0° |
| C4 | C5 | H33 | 119.8° | 120.0° |
| C6 | C5 | H33 | 119.8° | 119.9° |
| C5 | C6 | H34 | 120.1° | 120.0° |
| C13 | N7 | N9 | 104.8° | 108.4° |
| N7 | C13 | C11 | 111.8° | 108.5° |
| N7 | C13 | C26 | 120.2° | 125.8° |
| N7 | N9 | C10 | 111.2° | 107.8° |
| C16 | C8 | N15 | 121.7° | 120.4° |
| C16 | C8 | C12 | 123.4° | 119.8° |
| C8 | C16 | C22 | 117.8° | 118.9° |
| C8 | C16 | N17 | 119.2° | 120.6° |
| N15 | C8 | C12 | 114.8° | 119.8° |
| C8 | N15 | C24 | 119.4° | 121.7° |
| C8 | C12 | N14 | 113.9° | 120.0° |
| C8 | C12 | O18 | 122.3° | 120.0° |
| N9 | C10 | N14 | 120.3° | 126.2° |
| N9 | C10 | C11 | 107.2° | 107.5° |
| N14 | C10 | C11 | 132.4° | 126.3° |
| C10 | N14 | C12 | 129.7° | 120.0° |
| C10 | N14 | H36 | 115.1° | 120.0° |
| C10 | C11 | C13 | 105.0° | 107.9° |
| C10 | C11 | H35 | 127.5° | 126.0° |
| C11 | C13 | C26 | 128.0° | 125.7° |
| C13 | C11 | H35 | 127.5° | 126.1° |
| N14 | C12 | O18 | 123.8° | 120.0° |
| C12 | N14 | H36 | 115.2° | 120.0° |
| C13 | C26 | H43 | 109.5° | 109.4° |
| C13 | C26 | H42 | 109.5° | 109.5° |
| C13 | C26 | H41 | 109.5° | 109.5° |
| N15 | C24 | C25 | 121.8° | 121.1° |
| N15 | C24 | C29 | 116.6° | 119.4° |
| C22 | C16 | N17 | 123.0° | 120.6° |
| C16 | C22 | C25 | 119.4° | 118.4° |
| C16 | C22 | H38 | 120.3° | 120.8° |
| C16 | N17 | C21 | 132.2° | 120.0° |
| C16 | N17 | H37 | 113.9° | 120.0° |
| N17 | C21 | C27 | 117.5° | 120.9° |
| N17 | C21 | C28 | 127.4° | 120.9° |
| C21 | N17 | H37 | 113.9° | 120.0° |
| C27 | N19 | C23 | 115.7° | 120.9° |
| N19 | C27 | C21 | 123.3° | 119.0° |
| N19 | C27 | H44 | 118.3° | 120.5° |
| N19 | C23 | N20 | 127.1° | 122.0° |
| N19 | C23 | H39 | 116.4° | 119.0° |
| C23 | N20 | C28 | 115.7° | 120.9° |
| N20 | C23 | H39 | 116.5° | 119.0° |
| N20 | C28 | C21 | 123.2° | 119.0° |
| N20 | C28 | H45 | 118.4° | 120.5° |
| C27 | C21 | C28 | 115.0° | 118.2° |
| C21 | C27 | H44 | 118.4° | 120.5° |
| C21 | C28 | H45 | 118.4° | 120.4° |
| C22 | C25 | C24 | 119.8° | 119.5° |
| C25 | C22 | H38 | 120.3° | 120.8° |
| C22 | C25 | H40 | 120.1° | 120.3° |
| C25 | C24 | C29 | 121.5° | 119.5° |
| C24 | C25 | H40 | 120.1° | 120.2° |
| C24 | C29 | H46 | 109.5° | 109.4° |
| C24 | C29 | H48 | 109.5° | 109.5° |
| C24 | C29 | H47 | 109.5° | 109.5° |
| H43 | C26 | H42 | 109.4° | 109.4° |
| H43 | C26 | H41 | 109.4° | 109.5° |
| H42 | C26 | H41 | 109.5° | 109.5° |
| H46 | C29 | H48 | 109.4° | 109.5° |
| H46 | C29 | H47 | 109.5° | 109.5° |
| H48 | C29 | H47 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | N9 | 179.2° | 179.7° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H34 | 180.0° | 179.9° |
| C6 | C1 | N9 | N7 | 46.4° | 35.0° |
| C6 | C1 | N9 | C10 | 137.6° | 144.5° |
| C6 | C1 | C2 | H30 | 179.5° | 180.0° |
| C1 | C6 | C5 | H33 | 179.9° | 180.0° |
| C1 | C2 | C3 | H30 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | N9 | N7 | 132.8° | 145.3° |
| C2 | C1 | N9 | C10 | 43.2° | 35.3° |
| C1 | C2 | C3 | H31 | 180.0° | 180.0° |
| C2 | C1 | C6 | H34 | 179.5° | 180.0° |
| N9 | C1 | C2 | C3 | 179.7° | 179.7° |
| N9 | C1 | C6 | C5 | 179.7° | 179.8° |
| C1 | N9 | N7 | C13 | 177.5° | 180.0° |
| C1 | N9 | N7 | C10 | 176.8° | 179.5° |
| C1 | N9 | C10 | N14 | 4.7° | 0.4° |
| C1 | N9 | C10 | C11 | 178.0° | 179.9° |
| N9 | C1 | C2 | H30 | 0.3° | 0.3° |
| N9 | C1 | C6 | H34 | 0.3° | 0.3° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H32 | 179.6° | 180.0° |
| C3 | C4 | C5 | H32 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | H30 | 180.0° | 180.0° |
| C3 | C4 | C5 | H33 | 179.7° | 180.0° |
| C4 | C5 | C6 | H33 | 180.0° | 179.9° |
| C5 | C4 | C3 | H31 | 179.6° | 179.9° |
| C4 | C5 | C6 | H34 | 179.8° | 180.0° |
| C6 | C5 | C4 | H32 | 179.7° | 179.9° |
| C13 | N7 | N9 | C10 | 0.7° | 0.4° |
| N7 | C13 | C11 | C10 | 1.5° | 0.0° |
| N7 | C13 | C11 | C26 | 179.7° | 180.0° |
| N7 | C13 | C11 | H35 | 178.6° | 180.0° |
| N7 | C13 | C26 | H43 | 0.0° | 89.9° |
| N7 | C13 | C26 | H42 | 120.0° | 30.0° |
| N7 | C13 | C26 | H41 | 120.0° | 150.0° |
| N7 | N9 | C10 | N14 | 179.0° | 179.9° |
| N7 | N9 | C10 | C11 | 1.7° | 0.4° |
| N9 | N7 | C13 | C11 | 0.5° | 0.3° |
| N9 | N7 | C13 | C26 | 179.8° | 179.7° |
| C16 | C8 | N15 | C12 | 177.8° | 179.9° |
| C16 | C8 | C12 | N14 | 158.3° | 176.3° |
| C16 | C8 | C12 | O18 | 21.1° | 3.7° |
| C16 | C8 | N15 | C24 | 1.7° | 0.5° |
| C8 | C16 | C22 | N17 | 176.6° | 179.6° |
| C8 | C16 | N17 | C21 | 177.8° | 78.9° |
| C8 | C16 | C22 | C25 | 1.2° | 0.3° |
| C8 | C16 | C22 | H38 | 178.8° | 179.7° |
| C8 | C16 | N17 | H37 | 2.1° | 101.2° |
| N15 | C8 | C12 | N14 | 19.4° | 3.8° |
| N15 | C8 | C12 | O18 | 161.2° | 176.2° |
| N15 | C8 | C16 | C22 | 2.2° | 0.1° |
| N15 | C8 | C16 | N17 | 179.0° | 179.7° |
| C8 | N15 | C24 | C25 | 0.2° | 0.9° |
| C8 | N15 | C24 | C29 | 179.5° | 179.7° |
| C8 | C12 | N14 | C10 | 179.0° | 180.0° |
| C8 | C12 | N14 | O18 | 179.4° | 180.0° |
| C12 | C8 | N15 | C24 | 179.5° | 179.4° |
| C12 | C8 | C16 | C22 | 179.8° | 180.0° |
| C12 | C8 | C16 | N17 | 3.4° | 0.3° |
| C8 | C12 | N14 | H36 | 0.9° | 0.1° |
| N9 | C10 | N14 | C11 | 176.5° | 179.6° |
| N9 | C10 | C11 | C13 | 1.8° | 0.3° |
| N9 | C10 | N14 | C12 | 179.8° | 179.7° |
| N9 | C10 | C11 | H35 | 178.2° | 179.7° |
| N9 | C10 | N14 | H36 | 0.2° | 0.3° |
| N14 | C10 | C11 | C13 | 178.7° | 180.0° |
| C10 | N14 | C12 | H36 | 180.0° | 179.9° |
| C10 | N14 | C12 | O18 | 1.6° | 0.0° |
| N14 | C10 | C11 | H35 | 1.3° | 0.0° |
| C10 | C11 | C13 | H35 | 180.0° | 179.9° |
| C11 | C10 | N14 | C12 | 3.3° | 0.0° |
| C10 | C11 | C13 | C26 | 178.8° | 180.0° |
| C11 | C10 | N14 | H36 | 176.7° | 179.9° |
| C11 | C13 | C26 | H43 | 179.7° | 90.1° |
| C11 | C13 | C26 | H42 | 59.7° | 150.0° |
| C11 | C13 | C26 | H41 | 60.3° | 30.0° |
| O18 | C12 | N14 | H36 | 178.4° | 179.9° |
| C26 | C13 | C11 | H35 | 1.2° | 0.0° |
| C13 | C26 | H43 | H42 | 120.0° | 120.0° |
| C13 | C26 | H43 | H41 | 120.0° | 120.0° |
| C13 | C26 | H42 | H41 | 120.0° | 120.0° |
| N15 | C24 | C25 | C22 | 0.8° | 0.6° |
| N15 | C24 | C25 | C29 | 179.7° | 179.4° |
| N15 | C24 | C25 | H40 | 179.2° | 179.5° |
| N15 | C24 | C29 | H46 | 0.0° | 89.4° |
| N15 | C24 | C29 | H48 | 120.0° | 30.5° |
| N15 | C24 | C29 | H47 | 120.0° | 150.6° |
| C22 | C16 | N17 | C21 | 1.2° | 100.8° |
| C16 | C22 | C25 | H38 | 180.0° | 179.9° |
| C16 | C22 | C25 | C24 | 0.2° | 0.0° |
| C16 | C22 | C25 | H40 | 179.8° | 179.9° |
| C22 | C16 | N17 | H37 | 178.7° | 79.2° |
| C16 | N17 | C21 | H37 | 180.0° | 179.9° |
| C16 | N17 | C21 | C27 | 152.9° | 174.1° |
| C16 | N17 | C21 | C28 | 28.7° | 5.6° |
| N17 | C16 | C22 | C25 | 177.9° | 180.0° |
| N17 | C16 | C22 | H38 | 2.1° | 0.1° |
| N17 | C21 | C27 | N19 | 178.6° | 179.7° |
| N17 | C21 | C28 | N20 | 179.0° | 179.7° |
| N17 | C21 | C27 | C28 | 178.6° | 179.7° |
| N17 | C21 | C27 | H44 | 1.3° | 0.3° |
| N17 | C21 | C28 | H45 | 1.0° | 0.3° |
| C27 | N19 | C23 | N20 | 0.9° | 0.0° |
| N19 | C27 | C21 | H44 | 180.0° | 180.0° |
| N19 | C27 | C21 | C28 | 0.0° | 0.0° |
| C27 | N19 | C23 | H39 | 179.1° | 180.0° |
| N19 | C23 | N20 | H39 | 180.0° | 180.0° |
| N19 | C23 | N20 | C28 | 0.5° | 0.0° |
| C23 | N19 | C27 | C21 | 0.6° | 0.0° |
| C23 | N19 | C27 | H44 | 179.4° | 180.0° |
| C23 | N20 | C28 | C21 | 0.3° | 0.0° |
| C23 | N20 | C28 | H45 | 179.7° | 180.0° |
| N20 | C28 | C21 | C27 | 0.5° | 0.0° |
| N20 | C28 | C21 | H45 | 180.0° | 180.0° |
| C28 | N20 | C23 | H39 | 179.6° | 180.0° |
| C27 | C21 | C28 | H45 | 179.5° | 180.0° |
| C27 | C21 | N17 | H37 | 27.2° | 5.9° |
| C28 | C21 | C27 | H44 | 179.9° | 180.0° |
| C28 | C21 | N17 | H37 | 151.3° | 174.4° |
| C22 | C25 | C24 | H40 | 180.0° | 179.9° |
| C22 | C25 | C24 | C29 | 179.5° | 180.0° |
| C24 | C25 | C22 | H38 | 179.8° | 179.9° |
| C25 | C24 | C29 | H46 | 179.7° | 90.0° |
| C25 | C24 | C29 | H48 | 59.7° | 150.1° |
| C25 | C24 | C29 | H47 | 60.3° | 30.0° |
| C29 | C24 | C25 | H40 | 0.5° | 0.1° |
| C24 | C29 | H46 | H48 | 120.0° | 119.9° |
| C24 | C29 | H46 | H47 | 120.0° | 120.0° |
| C24 | C29 | H48 | H47 | 120.0° | 120.0° |
| H38 | C22 | C25 | H40 | 0.2° | 0.0° |
| H43 | C26 | H42 | H41 | 120.0° | 120.0° |
| H30 | C2 | C3 | H31 | 0.0° | 0.0° |
| H31 | C3 | C4 | H32 | 0.4° | 0.0° |
| H32 | C4 | C5 | H33 | 0.3° | 0.0° |
| H33 | C5 | C6 | H34 | 0.1° | 0.1° |
| H46 | C29 | H48 | H47 | 120.0° | 120.1° |
