JQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.35Å | 1.36Å | |
| C1 | O3 | doub | 1.22Å | 1.23Å | |
| C1 | C6 | sing | 1.47Å | 1.48Å | |
| N2 | C23 | sing | 1.40Å | 1.41Å | |
| C4 | N12 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | N13 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C15 | sing | 1.48Å | 1.47Å | |
| N5 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
| N5 | N9 | sing | 1.28Å | 1.37Å | Aromatic |
| N5 | C10 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | CL11 | sing | 1.74Å | 1.74Å | |
| C8 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| N12 | C14 | sing | 1.35Å | 1.39Å | Aromatic |
| N13 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C27 | sing | 1.51Å | 1.51Å | |
| C21 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C26 | sing | 1.51Å | 1.51Å | |
| C23 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C20 | H37 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.08Å | 1.08Å | |
| C25 | H39 | sing | 1.08Å | 1.08Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| N2 | H28 | sing | 0.97Å | 1.00Å | |
| C8 | H29 | sing | 1.08Å | 1.08Å | |
| N13 | H33 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | O3 | 124.6° | 120.0° |
| N2 | C1 | C6 | 115.0° | 119.9° |
| C1 | N2 | C23 | 129.6° | 119.9° |
| C1 | N2 | H28 | 115.2° | 120.0° |
| O3 | C1 | C6 | 120.5° | 120.0° |
| C1 | C6 | N5 | 120.4° | 126.9° |
| C1 | C6 | C7 | 132.0° | 126.9° |
| N2 | C23 | C17 | 120.7° | 119.8° |
| N2 | C23 | C25 | 118.6° | 119.9° |
| C23 | N2 | H28 | 115.2° | 120.0° |
| N12 | C4 | N13 | 112.6° | 109.8° |
| N12 | C4 | C15 | 124.0° | 125.2° |
| C4 | N12 | C14 | 104.9° | 109.7° |
| N13 | C4 | C15 | 122.9° | 125.1° |
| C4 | N13 | C16 | 107.0° | 107.2° |
| C4 | N13 | H33 | 126.5° | 126.4° |
| C4 | C15 | C19 | 119.0° | 120.1° |
| C4 | C15 | C18 | 121.1° | 120.2° |
| C6 | N5 | N9 | 111.9° | 109.6° |
| C6 | N5 | C10 | 129.1° | 125.2° |
| N5 | C6 | C7 | 107.5° | 106.2° |
| N9 | N5 | C10 | 119.0° | 125.2° |
| N5 | N9 | C8 | 105.4° | 111.0° |
| N5 | C10 | H31 | 109.5° | 109.5° |
| N5 | C10 | H30 | 109.5° | 109.5° |
| N5 | C10 | H32 | 109.5° | 109.5° |
| C6 | C7 | C8 | 102.7° | 105.3° |
| C6 | C7 | CL11 | 128.7° | 127.3° |
| C8 | C7 | CL11 | 128.6° | 127.3° |
| C7 | C8 | N9 | 112.5° | 107.9° |
| C7 | C8 | H29 | 123.8° | 126.1° |
| N9 | C8 | H29 | 123.8° | 126.0° |
| N12 | C14 | C17 | 130.2° | 133.3° |
| N12 | C14 | C16 | 109.6° | 107.2° |
| N13 | C16 | C14 | 105.8° | 106.1° |
| N13 | C16 | C20 | 132.1° | 133.8° |
| C16 | N13 | H33 | 126.5° | 126.4° |
| C17 | C14 | C16 | 120.1° | 119.5° |
| C14 | C17 | C23 | 118.3° | 119.7° |
| C14 | C17 | H34 | 120.8° | 120.1° |
| C14 | C16 | C20 | 122.1° | 120.0° |
| C19 | C15 | C18 | 119.4° | 119.7° |
| C15 | C19 | C22 | 121.1° | 119.8° |
| C15 | C19 | H36 | 119.4° | 120.1° |
| C15 | C18 | C21 | 121.0° | 119.9° |
| C15 | C18 | H35 | 119.5° | 120.1° |
| C16 | C20 | C25 | 117.8° | 120.0° |
| C16 | C20 | H37 | 121.1° | 120.0° |
| C17 | C23 | C25 | 120.7° | 120.4° |
| C23 | C17 | H34 | 120.8° | 120.2° |
| C18 | C21 | C27 | 120.9° | 119.9° |
| C18 | C21 | C24 | 118.1° | 120.2° |
| C21 | C18 | H35 | 119.5° | 120.1° |
| C19 | C22 | C24 | 118.1° | 120.2° |
| C19 | C22 | C26 | 120.8° | 119.9° |
| C22 | C19 | H36 | 119.4° | 120.1° |
| C20 | C25 | C23 | 120.9° | 120.4° |
| C25 | C20 | H37 | 121.1° | 120.0° |
| C20 | C25 | H39 | 119.5° | 119.8° |
| C27 | C21 | C24 | 121.0° | 119.9° |
| C21 | C27 | H45 | 109.5° | 109.5° |
| C21 | C27 | H43 | 109.5° | 109.5° |
| C21 | C27 | H44 | 109.4° | 109.5° |
| C21 | C24 | C22 | 122.2° | 120.3° |
| C21 | C24 | H38 | 118.9° | 119.9° |
| C24 | C22 | C26 | 121.2° | 119.9° |
| C22 | C24 | H38 | 118.9° | 119.8° |
| C22 | C26 | H40 | 109.5° | 109.5° |
| C22 | C26 | H42 | 109.5° | 109.5° |
| C22 | C26 | H41 | 109.5° | 109.5° |
| C23 | C25 | H39 | 119.6° | 119.7° |
| H31 | C10 | H30 | 109.5° | 109.5° |
| H31 | C10 | H32 | 109.4° | 109.5° |
| H30 | C10 | H32 | 109.5° | 109.5° |
| H40 | C26 | H42 | 109.5° | 109.4° |
| H40 | C26 | H41 | 109.4° | 109.5° |
| H42 | C26 | H41 | 109.5° | 109.4° |
| H45 | C27 | H43 | 109.5° | 109.5° |
| H45 | C27 | H44 | 109.5° | 109.4° |
| H43 | C27 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | O3 | C6 | 179.8° | 179.9° |
| C1 | N2 | C23 | H28 | 180.0° | 180.0° |
| N2 | C1 | C6 | N5 | 155.6° | 82.5° |
| N2 | C1 | C6 | C7 | 24.0° | 97.5° |
| C1 | N2 | C23 | C17 | 17.4° | 145.9° |
| C1 | N2 | C23 | C25 | 163.4° | 34.1° |
| O3 | C1 | N2 | C23 | 1.9° | 5.3° |
| O3 | C1 | C6 | N5 | 24.6° | 97.4° |
| O3 | C1 | C6 | C7 | 155.8° | 82.6° |
| O3 | C1 | N2 | H28 | 178.1° | 174.7° |
| C6 | C1 | N2 | C23 | 177.9° | 174.7° |
| C1 | C6 | N5 | C7 | 179.7° | 180.0° |
| C1 | C6 | N5 | N9 | 179.2° | 179.9° |
| C1 | C6 | N5 | C10 | 0.9° | 0.3° |
| C1 | C6 | C7 | C8 | 179.4° | 180.0° |
| C1 | C6 | C7 | CL11 | 1.2° | 0.0° |
| C6 | C1 | N2 | H28 | 2.1° | 5.2° |
| N2 | C23 | C17 | C14 | 179.6° | 179.4° |
| N2 | C23 | C17 | C25 | 179.2° | 180.0° |
| N2 | C23 | C25 | C20 | 179.0° | 179.5° |
| N2 | C23 | C17 | H34 | 0.4° | 0.1° |
| N2 | C23 | C25 | H39 | 1.0° | 0.5° |
| N12 | C4 | N13 | C15 | 172.7° | 179.8° |
| N12 | C4 | N13 | C16 | 2.8° | 0.3° |
| C4 | N12 | C14 | C17 | 178.4° | 180.0° |
| C4 | N12 | C14 | C16 | 1.0° | 0.1° |
| N12 | C4 | C15 | C19 | 17.5° | 0.0° |
| N12 | C4 | C15 | C18 | 170.3° | 179.7° |
| N12 | C4 | N13 | H33 | 177.2° | 179.8° |
| N13 | C4 | N12 | C14 | 2.3° | 0.1° |
| C4 | N13 | C16 | H33 | 180.0° | 179.9° |
| C4 | N13 | C16 | C14 | 2.0° | 0.3° |
| N13 | C4 | C15 | C19 | 154.4° | 179.8° |
| N13 | C4 | C15 | C18 | 17.9° | 0.1° |
| C4 | N13 | C16 | C20 | 179.4° | 179.9° |
| C15 | C4 | N12 | C14 | 174.9° | 180.0° |
| C15 | C4 | N13 | C16 | 175.4° | 179.9° |
| C4 | C15 | C19 | C18 | 172.4° | 179.7° |
| C4 | C15 | C18 | C21 | 176.9° | 179.7° |
| C4 | C15 | C19 | C22 | 175.5° | 179.7° |
| C4 | C15 | C18 | H35 | 3.2° | 0.3° |
| C4 | C15 | C19 | H36 | 4.5° | 0.3° |
| C15 | C4 | N13 | H33 | 4.6° | 0.0° |
| C6 | N5 | N9 | C10 | 178.4° | 179.8° |
| N5 | C6 | C7 | C8 | 1.0° | 0.0° |
| N5 | C6 | C7 | CL11 | 178.5° | 180.0° |
| C6 | N5 | N9 | C8 | 0.8° | 0.0° |
| C6 | N5 | C10 | H31 | 178.2° | 92.4° |
| C6 | N5 | C10 | H30 | 58.1° | 147.6° |
| C6 | N5 | C10 | H32 | 61.8° | 27.6° |
| N9 | N5 | C6 | C7 | 1.1° | 0.0° |
| N5 | N9 | C8 | C7 | 0.2° | 0.0° |
| N9 | N5 | C10 | H31 | 0.0° | 87.8° |
| N9 | N5 | C10 | H30 | 120.0° | 32.2° |
| N9 | N5 | C10 | H32 | 120.0° | 152.2° |
| N5 | N9 | C8 | H29 | 179.8° | 180.0° |
| C10 | N5 | C6 | C7 | 179.4° | 179.8° |
| C10 | N5 | N9 | C8 | 179.2° | 179.8° |
| N5 | C10 | H31 | H30 | 120.0° | 120.0° |
| N5 | C10 | H31 | H32 | 120.0° | 120.0° |
| N5 | C10 | H30 | H32 | 120.0° | 120.0° |
| C6 | C7 | C8 | CL11 | 179.4° | 179.9° |
| C6 | C7 | C8 | N9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H29 | 179.5° | 180.0° |
| C7 | C8 | N9 | H29 | 180.0° | 180.0° |
| CL11 | C7 | C8 | N9 | 178.9° | 179.9° |
| CL11 | C7 | C8 | H29 | 1.1° | 0.1° |
| N12 | C14 | C16 | N13 | 0.6° | 0.3° |
| N12 | C14 | C17 | C16 | 179.3° | 179.9° |
| N12 | C14 | C16 | C20 | 179.5° | 179.9° |
| N12 | C14 | C17 | C23 | 179.7° | 179.5° |
| N12 | C14 | C17 | H34 | 0.3° | 0.2° |
| N13 | C16 | C14 | C17 | 179.9° | 179.8° |
| N13 | C16 | C14 | C20 | 178.8° | 179.8° |
| N13 | C16 | C20 | C25 | 178.3° | 179.9° |
| N13 | C16 | C20 | H37 | 1.7° | 0.0° |
| C17 | C14 | C16 | C20 | 1.1° | 0.0° |
| C14 | C17 | C23 | H34 | 180.0° | 179.3° |
| C14 | C17 | C23 | C25 | 0.5° | 0.7° |
| C16 | C14 | C17 | C23 | 0.9° | 0.4° |
| C14 | C16 | C20 | C25 | 0.2° | 0.2° |
| C16 | C14 | C17 | H34 | 179.0° | 179.7° |
| C14 | C16 | C20 | H37 | 179.8° | 179.7° |
| C14 | C16 | N13 | H33 | 178.1° | 179.8° |
| C19 | C15 | C18 | C21 | 4.6° | 0.0° |
| C15 | C19 | C22 | H36 | 180.0° | 180.0° |
| C15 | C19 | C22 | C24 | 0.4° | 0.0° |
| C15 | C19 | C22 | C26 | 179.7° | 180.0° |
| C19 | C15 | C18 | H35 | 175.4° | 180.0° |
| C15 | C18 | C21 | H35 | 180.0° | 180.0° |
| C18 | C15 | C19 | C22 | 3.1° | 0.0° |
| C15 | C18 | C21 | C27 | 177.3° | 180.0° |
| C15 | C18 | C21 | C24 | 3.3° | 0.1° |
| C18 | C15 | C19 | H36 | 176.9° | 180.0° |
| C16 | C20 | C25 | H37 | 180.0° | 179.9° |
| C16 | C20 | C25 | C23 | 1.6° | 0.1° |
| C16 | C20 | C25 | H39 | 178.4° | 180.0° |
| C20 | C16 | N13 | H33 | 0.6° | 0.1° |
| C17 | C23 | C25 | C20 | 1.8° | 0.5° |
| C17 | C23 | C25 | H39 | 178.2° | 179.5° |
| C17 | C23 | N2 | H28 | 162.6° | 34.1° |
| C18 | C21 | C27 | C24 | 179.3° | 179.9° |
| C18 | C21 | C24 | C22 | 0.5° | 0.1° |
| C18 | C21 | C24 | H38 | 179.6° | 179.9° |
| C18 | C21 | C27 | H45 | 90.3° | 89.9° |
| C18 | C21 | C27 | H43 | 149.6° | 150.0° |
| C18 | C21 | C27 | H44 | 29.7° | 30.0° |
| C19 | C22 | C24 | C21 | 1.0° | 0.0° |
| C19 | C22 | C24 | C26 | 180.0° | 180.0° |
| C19 | C22 | C24 | H38 | 179.0° | 179.9° |
| C19 | C22 | C26 | H40 | 90.0° | 90.0° |
| C19 | C22 | C26 | H42 | 150.0° | 150.0° |
| C19 | C22 | C26 | H41 | 30.0° | 30.1° |
| C20 | C25 | C23 | H39 | 180.0° | 180.0° |
| C27 | C21 | C24 | C22 | 179.8° | 180.0° |
| C27 | C21 | C18 | H35 | 2.6° | 0.0° |
| C27 | C21 | C24 | H38 | 0.2° | 0.1° |
| C21 | C27 | H45 | H43 | 120.0° | 120.0° |
| C21 | C27 | H45 | H44 | 120.0° | 120.0° |
| C21 | C27 | H43 | H44 | 120.0° | 120.0° |
| C21 | C24 | C22 | H38 | 180.0° | 179.9° |
| C21 | C24 | C22 | C26 | 179.0° | 180.0° |
| C24 | C21 | C18 | H35 | 176.7° | 180.0° |
| C24 | C21 | C27 | H45 | 90.3° | 90.0° |
| C24 | C21 | C27 | H43 | 29.7° | 30.0° |
| C24 | C21 | C27 | H44 | 149.7° | 150.0° |
| C24 | C22 | C19 | H36 | 179.6° | 180.0° |
| C24 | C22 | C26 | H40 | 90.0° | 90.0° |
| C24 | C22 | C26 | H42 | 30.0° | 30.0° |
| C24 | C22 | C26 | H41 | 150.0° | 149.9° |
| C26 | C22 | C19 | H36 | 0.3° | 0.0° |
| C26 | C22 | C24 | H38 | 1.0° | 0.1° |
| C22 | C26 | H40 | H42 | 120.0° | 120.0° |
| C22 | C26 | H40 | H41 | 120.0° | 120.1° |
| C22 | C26 | H42 | H41 | 120.0° | 120.0° |
| C25 | C23 | C17 | H34 | 179.6° | 180.0° |
| C23 | C25 | C20 | H37 | 178.4° | 179.9° |
| C25 | C23 | N2 | H28 | 16.6° | 145.8° |
| H31 | C10 | H30 | H32 | 119.9° | 120.0° |
| H37 | C20 | C25 | H39 | 1.6° | 0.1° |
| H40 | C26 | H42 | H41 | 119.9° | 119.9° |
| H45 | C27 | H43 | H44 | 120.0° | 119.9° |
