288
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
| C1 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | N5 | sing | 1.38Å | 1.35Å | Aromatic |
| C2 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C8 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| N5 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C6 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C10 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | CL11 | sing | 1.74Å | 1.72Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | N12 | sing | 1.35Å | 1.37Å | |
| C10 | O13 | doub | 1.22Å | 1.22Å | |
| N12 | C14 | sing | 1.46Å | 1.48Å | |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | N16 | sing | 1.47Å | 1.40Å | |
| C15 | O17 | sing | 1.43Å | 1.22Å | |
| C15 | H15 | sing | 1.09Å | 1.11Å | |
| N16 | C18 | sing | 1.47Å | 1.50Å | |
| N16 | C19 | sing | 1.47Å | 1.50Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C18 | C20 | sing | 1.54Å | 1.54Å | |
| C18 | C21 | sing | 1.54Å | 1.54Å | |
| C18 | H18 | sing | 1.09Å | 1.12Å | |
| C19 | C22 | sing | 1.53Å | 1.55Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C20 | C23 | sing | 1.54Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C21 | C24 | sing | 1.55Å | 1.55Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | O25 | sing | 1.43Å | 1.43Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C23 | C24 | sing | 1.55Å | 1.55Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 106.5° | 106.9° |
| C2 | C1 | C4 | 119.4° | 119.7° |
| C1 | C2 | N5 | 107.2° | 107.4° |
| C1 | C2 | C6 | 120.0° | 119.4° |
| C3 | C1 | C4 | 134.2° | 133.4° |
| C1 | C3 | C7 | 107.3° | 107.7° |
| C1 | C3 | H3 | 128.1° | 126.2° |
| C1 | C4 | C8 | 119.7° | 119.8° |
| C1 | C4 | H4 | 121.3° | 120.1° |
| N5 | C2 | C6 | 132.9° | 133.2° |
| C2 | N5 | C7 | 109.7° | 108.8° |
| C2 | N5 | HN5 | 124.3° | 125.5° |
| C2 | C6 | C9 | 119.8° | 119.9° |
| C2 | C6 | H6 | 120.7° | 120.1° |
| C7 | C3 | H3 | 124.7° | 126.1° |
| C3 | C7 | N5 | 109.3° | 109.2° |
| C3 | C7 | C10 | 127.4° | 125.4° |
| C8 | C4 | H4 | 119.1° | 120.1° |
| C4 | C8 | C9 | 120.5° | 120.6° |
| C4 | C8 | CL11 | 120.3° | 119.7° |
| C7 | N5 | HN5 | 126.0° | 125.7° |
| N5 | C7 | C10 | 123.2° | 125.4° |
| C9 | C6 | H6 | 119.5° | 120.1° |
| C6 | C9 | C8 | 120.7° | 120.6° |
| C6 | C9 | H9 | 119.2° | 119.7° |
| C7 | C10 | N12 | 122.8° | 120.1° |
| C7 | C10 | O13 | 117.9° | 119.9° |
| C9 | C8 | CL11 | 119.2° | 119.7° |
| C8 | C9 | H9 | 120.0° | 119.6° |
| N12 | C10 | O13 | 119.3° | 120.0° |
| C10 | N12 | C14 | 117.5° | 120.0° |
| C10 | N12 | H12 | 117.6° | 119.9° |
| C14 | N12 | H12 | 124.9° | 120.0° |
| N12 | C14 | C15 | 112.6° | 109.5° |
| N12 | C14 | H141 | 111.1° | 109.5° |
| N12 | C14 | H142 | 111.0° | 109.5° |
| C15 | C14 | H141 | 111.1° | 109.5° |
| C15 | C14 | H142 | 111.1° | 109.5° |
| C14 | C15 | N16 | 119.9° | 109.5° |
| C14 | C15 | O17 | 119.3° | 109.5° |
| C14 | C15 | H15 | 141.0° | 109.5° |
| H141 | C14 | H142 | 99.3° | 109.5° |
| N16 | C15 | O17 | 120.9° | 109.5° |
| N16 | C15 | H15 | 48.8° | 109.5° |
| C15 | N16 | C18 | 118.7° | 106.7° |
| C15 | N16 | C19 | 120.8° | 106.7° |
| O17 | C15 | H15 | 84.2° | 109.5° |
| C15 | O17 | H17 | 119.3° | 106.8° |
| C18 | N16 | C19 | 120.5° | 106.7° |
| N16 | C18 | C20 | 113.7° | 110.1° |
| N16 | C18 | C21 | 113.2° | 110.1° |
| N16 | C18 | H18 | 102.9° | 110.0° |
| N16 | C19 | C22 | 111.4° | 109.5° |
| N16 | C19 | H191 | 111.5° | 109.5° |
| N16 | C19 | H192 | 111.5° | 109.5° |
| C20 | C18 | C21 | 106.9° | 106.6° |
| C20 | C18 | H18 | 109.8° | 110.0° |
| C18 | C20 | C23 | 106.2° | 106.6° |
| C18 | C20 | H201 | 113.4° | 110.0° |
| C18 | C20 | H202 | 113.4° | 110.0° |
| C21 | C18 | H18 | 110.3° | 110.1° |
| C18 | C21 | C24 | 103.1° | 104.2° |
| C18 | C21 | H211 | 114.6° | 110.5° |
| C18 | C21 | H212 | 114.6° | 110.5° |
| C22 | C19 | H191 | 111.5° | 109.4° |
| C22 | C19 | H192 | 111.5° | 109.5° |
| C19 | C22 | O25 | 109.9° | 109.4° |
| C19 | C22 | H221 | 112.0° | 109.5° |
| C19 | C22 | H222 | 112.0° | 109.5° |
| H191 | C19 | H192 | 98.9° | 109.4° |
| C23 | C20 | H201 | 113.5° | 110.1° |
| C23 | C20 | H202 | 113.5° | 110.1° |
| C20 | C23 | C24 | 103.9° | 104.2° |
| C20 | C23 | H231 | 114.3° | 110.5° |
| C20 | C23 | H232 | 114.3° | 110.5° |
| H201 | C20 | H202 | 97.0° | 110.0° |
| C24 | C21 | H211 | 114.6° | 110.5° |
| C24 | C21 | H212 | 114.6° | 110.5° |
| C21 | C24 | C23 | 102.6° | 102.7° |
| C21 | C24 | H241 | 114.8° | 110.7° |
| C21 | C24 | H242 | 114.8° | 110.8° |
| H211 | C21 | H212 | 95.8° | 110.5° |
| O25 | C22 | H221 | 112.0° | 109.5° |
| O25 | C22 | H222 | 112.0° | 109.5° |
| C22 | O25 | H25 | 109.9° | 106.7° |
| H221 | C22 | H222 | 98.4° | 109.5° |
| C24 | C23 | H231 | 114.3° | 110.5° |
| C24 | C23 | H232 | 114.3° | 110.5° |
| C23 | C24 | H241 | 114.8° | 110.8° |
| C23 | C24 | H242 | 114.8° | 110.7° |
| H231 | C23 | H232 | 96.2° | 110.6° |
| H241 | C24 | H242 | 95.6° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 179.7° | 179.8° |
| C1 | C2 | N5 | C6 | 179.9° | 180.0° |
| C2 | C1 | C3 | C7 | 0.1° | 0.4° |
| C2 | C1 | C3 | H3 | 179.9° | 179.6° |
| C2 | C1 | C4 | C8 | 0.3° | 0.0° |
| C2 | C1 | C4 | H4 | 179.7° | 180.0° |
| C1 | C2 | N5 | C7 | 0.1° | 0.0° |
| C1 | C2 | N5 | HN5 | 179.9° | 179.9° |
| C1 | C2 | C6 | C9 | 0.4° | 0.0° |
| C1 | C2 | C6 | H6 | 179.6° | 180.0° |
| C3 | C1 | C2 | N5 | 0.0° | 0.2° |
| C3 | C1 | C2 | C6 | 179.9° | 179.8° |
| C1 | C3 | C7 | H3 | 180.0° | 180.0° |
| C3 | C1 | C4 | C8 | 179.9° | 179.7° |
| C3 | C1 | C4 | H4 | 0.1° | 0.3° |
| C1 | C3 | C7 | N5 | 0.2° | 0.4° |
| C1 | C3 | C7 | C10 | 179.7° | 179.9° |
| C4 | C1 | C2 | N5 | 179.7° | 180.0° |
| C4 | C1 | C2 | C6 | 0.4° | 0.0° |
| C4 | C1 | C3 | C7 | 179.5° | 179.9° |
| C4 | C1 | C3 | H3 | 0.4° | 0.1° |
| C1 | C4 | C8 | H4 | 180.0° | 180.0° |
| C1 | C4 | C8 | C9 | 0.1° | 0.0° |
| C1 | C4 | C8 | CL11 | 179.7° | 180.0° |
| C2 | N5 | C7 | C3 | 0.2° | 0.2° |
| C2 | N5 | C7 | HN5 | 180.0° | 180.0° |
| N5 | C2 | C6 | C9 | 179.7° | 180.0° |
| N5 | C2 | C6 | H6 | 0.3° | 0.0° |
| C2 | N5 | C7 | C10 | 179.7° | 180.0° |
| C6 | C2 | N5 | C7 | 180.0° | 180.0° |
| C6 | C2 | N5 | HN5 | 0.0° | 0.0° |
| C2 | C6 | C9 | H6 | 180.0° | 180.0° |
| C2 | C6 | C9 | C8 | 0.3° | 0.1° |
| C2 | C6 | C9 | H9 | 179.8° | 180.0° |
| C3 | C7 | N5 | C10 | 179.8° | 179.8° |
| C3 | C7 | N5 | HN5 | 179.8° | 179.7° |
| C3 | C7 | C10 | N12 | 0.2° | 179.7° |
| C3 | C7 | C10 | O13 | 179.6° | 0.3° |
| H3 | C3 | C7 | N5 | 179.9° | 179.6° |
| H3 | C3 | C7 | C10 | 0.3° | 0.1° |
| C4 | C8 | C9 | C6 | 0.1° | 0.1° |
| C4 | C8 | C9 | CL11 | 179.6° | 180.0° |
| C4 | C8 | C9 | H9 | 179.9° | 180.0° |
| H4 | C4 | C8 | C9 | 179.9° | 180.0° |
| H4 | C4 | C8 | CL11 | 0.3° | 0.0° |
| N5 | C7 | C10 | N12 | 180.0° | 0.0° |
| N5 | C7 | C10 | O13 | 0.2° | 180.0° |
| HN5 | N5 | C7 | C10 | 0.3° | 0.0° |
| C6 | C9 | C8 | H9 | 180.0° | 179.9° |
| C6 | C9 | C8 | CL11 | 179.7° | 179.9° |
| H6 | C6 | C9 | C8 | 179.8° | 179.9° |
| H6 | C6 | C9 | H9 | 0.2° | 0.0° |
| C7 | C10 | N12 | O13 | 179.8° | 180.0° |
| C7 | C10 | N12 | C14 | 179.4° | 180.0° |
| C7 | C10 | N12 | H12 | 0.6° | 0.0° |
| CL11 | C8 | C9 | H9 | 0.3° | 0.0° |
| C10 | N12 | C14 | H12 | 180.0° | 180.0° |
| C10 | N12 | C14 | C15 | 82.2° | 175.4° |
| C10 | N12 | C14 | H141 | 152.5° | 64.6° |
| C10 | N12 | C14 | H142 | 43.0° | 55.4° |
| O13 | C10 | N12 | C14 | 0.4° | 0.0° |
| O13 | C10 | N12 | H12 | 179.6° | 180.0° |
| N12 | C14 | C15 | H141 | 125.3° | 120.0° |
| N12 | C14 | C15 | H142 | 125.2° | 120.0° |
| N12 | C14 | H141 | H142 | 116.9° | 120.0° |
| N12 | C14 | C15 | N16 | 178.1° | 54.8° |
| N12 | C14 | C15 | O17 | 1.3° | 65.2° |
| N12 | C14 | C15 | H15 | 121.8° | 174.8° |
| H12 | N12 | C14 | C15 | 97.8° | 4.6° |
| H12 | N12 | C14 | H141 | 27.5° | 115.4° |
| H12 | N12 | C14 | H142 | 137.0° | 124.6° |
| C15 | C14 | H141 | H142 | 117.0° | 120.0° |
| C14 | C15 | N16 | O17 | 179.4° | 120.0° |
| C14 | C15 | N16 | H15 | 133.5° | 120.0° |
| C14 | C15 | O17 | H15 | 147.0° | 120.0° |
| C14 | C15 | N16 | C18 | 0.1° | 76.9° |
| C14 | C15 | N16 | C19 | 179.9° | 169.3° |
| C14 | C15 | O17 | H17 | 180.0° | 65.3° |
| H141 | C14 | C15 | N16 | 56.6° | 174.8° |
| H141 | C14 | C15 | O17 | 124.0° | 54.8° |
| H141 | C14 | C15 | H15 | 3.4° | 65.2° |
| H142 | C14 | C15 | N16 | 52.9° | 65.2° |
| H142 | C14 | C15 | O17 | 126.5° | 174.8° |
| H142 | C14 | C15 | H15 | 113.0° | 54.8° |
| N16 | C15 | O17 | H15 | 33.6° | 120.0° |
| C15 | N16 | C18 | C19 | 180.0° | 113.8° |
| N16 | C15 | O17 | H17 | 0.6° | 54.8° |
| C15 | N16 | C18 | C20 | 110.3° | 162.3° |
| C15 | N16 | C18 | C21 | 127.4° | 80.6° |
| C15 | N16 | C18 | H18 | 8.4° | 40.9° |
| C15 | N16 | C19 | C22 | 66.4° | 67.1° |
| C15 | N16 | C19 | H191 | 58.9° | 172.9° |
| C15 | N16 | C19 | H192 | 168.4° | 53.0° |
| O17 | C15 | N16 | C18 | 179.5° | 163.1° |
| O17 | C15 | N16 | C19 | 0.5° | 49.3° |
| H15 | C15 | N16 | C18 | 133.4° | 43.1° |
| H15 | C15 | N16 | C19 | 46.6° | 70.7° |
| H15 | C15 | O17 | H17 | 33.0° | 174.7° |
| N16 | C18 | C20 | C21 | 125.7° | 119.3° |
| N16 | C18 | C20 | H18 | 114.7° | 121.4° |
| N16 | C18 | C21 | H18 | 114.7° | 121.4° |
| C18 | N16 | C19 | C22 | 113.6° | 46.7° |
| C18 | N16 | C19 | H191 | 121.1° | 73.3° |
| C18 | N16 | C19 | H192 | 11.6° | 166.7° |
| N16 | C18 | C20 | C23 | 126.5° | 119.3° |
| N16 | C18 | C20 | H201 | 1.2° | 121.4° |
| N16 | C18 | C20 | H202 | 108.2° | 0.1° |
| N16 | C18 | C21 | C24 | 151.2° | 142.9° |
| N16 | C18 | C21 | H211 | 83.5° | 24.2° |
| N16 | C18 | C21 | H212 | 25.9° | 98.4° |
| C19 | N16 | C18 | C20 | 69.7° | 48.5° |
| C19 | N16 | C18 | C21 | 52.6° | 165.7° |
| C19 | N16 | C18 | H18 | 171.6° | 72.9° |
| N16 | C19 | C22 | H191 | 125.3° | 120.0° |
| N16 | C19 | C22 | H192 | 125.2° | 120.0° |
| N16 | C19 | H191 | H192 | 117.4° | 120.0° |
| N16 | C19 | C22 | O25 | 179.8° | 67.7° |
| N16 | C19 | C22 | H221 | 54.9° | 52.3° |
| N16 | C19 | C22 | H222 | 54.6° | 172.3° |
| C20 | C18 | C21 | H18 | 119.3° | 119.3° |
| C18 | C20 | C23 | H201 | 125.3° | 119.3° |
| C18 | C20 | C23 | H202 | 125.3° | 119.3° |
| C18 | C20 | H201 | H202 | 119.4° | 121.3° |
| C20 | C18 | C21 | C24 | 25.2° | 23.6° |
| C20 | C18 | C21 | H211 | 150.5° | 95.1° |
| C20 | C18 | C21 | H212 | 100.1° | 142.3° |
| C18 | C20 | C23 | C24 | 24.0° | 23.6° |
| C18 | C20 | C23 | H231 | 101.2° | 142.3° |
| C18 | C20 | C23 | H232 | 149.3° | 95.1° |
| C21 | C18 | C20 | C23 | 0.8° | 0.0° |
| C21 | C18 | C20 | H201 | 124.5° | 119.3° |
| C21 | C18 | C20 | H202 | 126.1° | 119.3° |
| C18 | C21 | C24 | H211 | 125.3° | 118.7° |
| C18 | C21 | C24 | H212 | 125.3° | 118.7° |
| C18 | C21 | H211 | H212 | 120.5° | 122.6° |
| C18 | C21 | C24 | C23 | 39.8° | 38.0° |
| C18 | C21 | C24 | H241 | 85.5° | 80.4° |
| C18 | C21 | C24 | H242 | 165.1° | 156.2° |
| H18 | C18 | C20 | C23 | 118.8° | 119.3° |
| H18 | C18 | C20 | H201 | 115.9° | 0.0° |
| H18 | C18 | C20 | H202 | 6.4° | 121.4° |
| H18 | C18 | C21 | C24 | 94.0° | 95.7° |
| H18 | C18 | C21 | H211 | 31.2° | 145.6° |
| H18 | C18 | C21 | H212 | 140.7° | 23.0° |
| C22 | C19 | H191 | H192 | 117.4° | 119.9° |
| C19 | C22 | O25 | H221 | 125.3° | 120.0° |
| C19 | C22 | O25 | H222 | 125.2° | 120.0° |
| C19 | C22 | H221 | H222 | 118.0° | 120.0° |
| C19 | C22 | O25 | H25 | 180.0° | 180.0° |
| H191 | C19 | C22 | O25 | 54.5° | 172.3° |
| H191 | C19 | C22 | H221 | 179.8° | 67.8° |
| H191 | C19 | C22 | H222 | 70.7° | 52.3° |
| H192 | C19 | C22 | O25 | 55.0° | 52.4° |
| H192 | C19 | C22 | H221 | 70.3° | 172.3° |
| H192 | C19 | C22 | H222 | 179.8° | 67.7° |
| C23 | C20 | H201 | H202 | 119.4° | 121.5° |
| C20 | C23 | C24 | C21 | 39.6° | 37.9° |
| C20 | C23 | C24 | H231 | 125.2° | 118.6° |
| C20 | C23 | C24 | H232 | 125.3° | 118.7° |
| C20 | C23 | H231 | H232 | 120.2° | 122.6° |
| C20 | C23 | C24 | H241 | 85.6° | 80.4° |
| C20 | C23 | C24 | H242 | 164.9° | 156.2° |
| H201 | C20 | C23 | C24 | 149.3° | 95.6° |
| H201 | C20 | C23 | H231 | 24.1° | 23.0° |
| H201 | C20 | C23 | H232 | 85.4° | 145.7° |
| H202 | C20 | C23 | C24 | 101.2° | 142.9° |
| H202 | C20 | C23 | H231 | 133.5° | 98.4° |
| H202 | C20 | C23 | H232 | 24.0° | 24.2° |
| C24 | C21 | H211 | H212 | 120.5° | 122.6° |
| C21 | C24 | C23 | H241 | 125.3° | 118.3° |
| C21 | C24 | C23 | H242 | 125.3° | 118.3° |
| C21 | C24 | C23 | H231 | 85.6° | 156.6° |
| C21 | C24 | C23 | H232 | 164.9° | 80.7° |
| C21 | C24 | H241 | H242 | 120.7° | 123.3° |
| H211 | C21 | C24 | C23 | 165.1° | 80.7° |
| H211 | C21 | C24 | H241 | 39.8° | 160.9° |
| H211 | C21 | C24 | H242 | 69.7° | 37.5° |
| H212 | C21 | C24 | C23 | 85.5° | 156.7° |
| H212 | C21 | C24 | H241 | 149.2° | 38.3° |
| H212 | C21 | C24 | H242 | 39.8° | 85.1° |
| O25 | C22 | H221 | H222 | 118.0° | 120.0° |
| H221 | C22 | O25 | H25 | 54.8° | 60.0° |
| H222 | C22 | O25 | H25 | 54.7° | 60.0° |
| C24 | C23 | H231 | H232 | 120.2° | 122.7° |
| C23 | C24 | H241 | H242 | 120.7° | 123.3° |
| H231 | C23 | C24 | H241 | 149.1° | 38.3° |
| H231 | C23 | C24 | H242 | 39.7° | 85.1° |
| H232 | C23 | C24 | H241 | 39.6° | 161.0° |
| H232 | C23 | C24 | H242 | 69.8° | 37.6° |
