501
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C42 | sing | 1.51Å | 1.47Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | N10 | sing | 1.40Å | 1.43Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | CL41 | sing | 1.74Å | 1.74Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N10 | C11 | sing | 1.39Å | 1.45Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | N12 | sing | 1.33Å | 1.39Å | Aromatic |
| C11 | N15 | doub | 1.32Å | 1.41Å | Aromatic |
| N12 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | N14 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | N16 | sing | 1.34Å | 1.36Å | Aromatic |
| N14 | N15 | sing | 1.40Å | 1.28Å | Aromatic |
| N14 | C19 | sing | 1.36Å | 1.50Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.49Å | Aromatic |
| C17 | C37 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.47Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | N21 | sing | 1.38Å | 1.49Å | |
| N21 | C22 | sing | 1.47Å | 1.48Å | |
| N21 | H21 | sing | 0.97Å | 1.02Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C23 | C26 | sing | 1.53Å | 1.54Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C26 | C29 | sing | 1.53Å | 1.52Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C29 | H293 | sing | 1.09Å | 1.11Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.12Å | |
| C37 | H373 | sing | 1.09Å | 1.11Å | |
| C42 | H421 | sing | 1.09Å | 1.12Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| C42 | H423 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 115.6° | 120.0° |
| C2 | C1 | H1 | 122.5° | 120.0° |
| C1 | C2 | C3 | 122.9° | 120.0° |
| C1 | C2 | C42 | 121.1° | 120.0° |
| C6 | C1 | H1 | 121.9° | 120.0° |
| C1 | C6 | C5 | 120.4° | 120.2° |
| C1 | C6 | H6 | 119.7° | 119.9° |
| C3 | C2 | C42 | 116.0° | 120.1° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C2 | C3 | N10 | 120.9° | 120.1° |
| C2 | C42 | H421 | 121.1° | 109.5° |
| C2 | C42 | H422 | 108.0° | 109.4° |
| C2 | C42 | H423 | 108.1° | 109.5° |
| C4 | C3 | N10 | 118.8° | 120.1° |
| C3 | C4 | C5 | 118.5° | 119.9° |
| C3 | C4 | H4 | 120.5° | 120.0° |
| C3 | N10 | C11 | 118.5° | 120.0° |
| C3 | N10 | H10 | 109.0° | 120.0° |
| C5 | C4 | H4 | 120.9° | 120.0° |
| C4 | C5 | C6 | 122.0° | 120.1° |
| C4 | C5 | CL41 | 115.2° | 120.0° |
| C6 | C5 | CL41 | 122.8° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C11 | N10 | H10 | 109.0° | 120.0° |
| N10 | C11 | N12 | 123.8° | 125.3° |
| N10 | C11 | N15 | 127.5° | 125.2° |
| N12 | C11 | N15 | 108.6° | 109.5° |
| C11 | N12 | C13 | 103.1° | 109.7° |
| C11 | N15 | N14 | 107.4° | 107.0° |
| N12 | C13 | N14 | 111.6° | 107.2° |
| N12 | C13 | N16 | 123.6° | 132.3° |
| N14 | C13 | N16 | 124.7° | 120.4° |
| C13 | N14 | N15 | 109.2° | 106.6° |
| C13 | N14 | C19 | 121.2° | 120.1° |
| C13 | N16 | C17 | 118.7° | 121.2° |
| N15 | N14 | C19 | 129.5° | 133.3° |
| N14 | C19 | C18 | 115.6° | 118.8° |
| N14 | C19 | N21 | 126.4° | 120.6° |
| N16 | C17 | C18 | 122.7° | 120.4° |
| N16 | C17 | C37 | 117.6° | 119.7° |
| C18 | C17 | C37 | 119.8° | 119.8° |
| C17 | C18 | C19 | 116.9° | 119.0° |
| C17 | C18 | H18 | 122.0° | 120.5° |
| C17 | C37 | H371 | 117.5° | 109.5° |
| C17 | C37 | H372 | 109.3° | 109.5° |
| C17 | C37 | H373 | 109.3° | 109.4° |
| C19 | C18 | H18 | 121.1° | 120.5° |
| C18 | C19 | N21 | 117.9° | 120.7° |
| C19 | N21 | C22 | 111.0° | 120.0° |
| C19 | N21 | H21 | 111.6° | 120.1° |
| C22 | N21 | H21 | 111.7° | 120.0° |
| N21 | C22 | C23 | 109.0° | 109.5° |
| N21 | C22 | H221 | 112.4° | 109.5° |
| N21 | C22 | H222 | 112.4° | 109.4° |
| C23 | C22 | H221 | 112.4° | 109.5° |
| C23 | C22 | H222 | 112.4° | 109.5° |
| C22 | C23 | C26 | 113.7° | 109.5° |
| C22 | C23 | H231 | 110.6° | 109.5° |
| C22 | C23 | H232 | 110.6° | 109.5° |
| H221 | C22 | H222 | 98.1° | 109.5° |
| C26 | C23 | H231 | 110.7° | 109.4° |
| C26 | C23 | H232 | 110.7° | 109.5° |
| C23 | C26 | C29 | 112.0° | 109.5° |
| C23 | C26 | H261 | 111.3° | 109.5° |
| C23 | C26 | H262 | 111.2° | 109.5° |
| H231 | C23 | H232 | 99.6° | 109.5° |
| C29 | C26 | H261 | 111.3° | 109.4° |
| C29 | C26 | H262 | 111.3° | 109.5° |
| C26 | C29 | H291 | 112.0° | 109.5° |
| C26 | C29 | H292 | 111.2° | 109.5° |
| C26 | C29 | H293 | 111.3° | 109.5° |
| H261 | C26 | H262 | 99.1° | 109.4° |
| H291 | C29 | H292 | 111.3° | 109.5° |
| H291 | C29 | H293 | 111.3° | 109.5° |
| H292 | C29 | H293 | 99.0° | 109.4° |
| H371 | C37 | H372 | 109.3° | 109.5° |
| H371 | C37 | H373 | 109.3° | 109.4° |
| H372 | C37 | H373 | 100.8° | 109.5° |
| H421 | C42 | H422 | 108.1° | 109.4° |
| H421 | C42 | H423 | 108.0° | 109.5° |
| H422 | C42 | H423 | 101.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C42 | 177.7° | 179.5° |
| C1 | C2 | C3 | C4 | 1.0° | 0.5° |
| C1 | C2 | C3 | N10 | 178.8° | 179.8° |
| C2 | C1 | C6 | C5 | 4.4° | 0.3° |
| C2 | C1 | C6 | H6 | 175.7° | 179.7° |
| C1 | C2 | C42 | H421 | 179.9° | 90.1° |
| C1 | C2 | C42 | H422 | 54.7° | 150.0° |
| C1 | C2 | C42 | H423 | 54.7° | 30.0° |
| C6 | C1 | C2 | C3 | 4.1° | 0.5° |
| C6 | C1 | C2 | C42 | 173.5° | 180.0° |
| C1 | C6 | C5 | C4 | 1.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | CL41 | 178.7° | 180.0° |
| H1 | C1 | C2 | C3 | 175.9° | 179.8° |
| H1 | C1 | C2 | C42 | 6.5° | 0.3° |
| H1 | C1 | C6 | C5 | 175.6° | 180.0° |
| H1 | C1 | C6 | H6 | 4.4° | 0.0° |
| C2 | C3 | C4 | N10 | 179.8° | 179.8° |
| C2 | C3 | C4 | C5 | 2.0° | 0.2° |
| C2 | C3 | C4 | H4 | 178.0° | 179.7° |
| C2 | C3 | N10 | C11 | 84.4° | 171.2° |
| C2 | C3 | N10 | H10 | 150.3° | 8.7° |
| C3 | C2 | C42 | H421 | 2.3° | 90.4° |
| C3 | C2 | C42 | H422 | 123.1° | 29.5° |
| C3 | C2 | C42 | H423 | 127.5° | 149.5° |
| C42 | C2 | C3 | C4 | 176.8° | 180.0° |
| C42 | C2 | C3 | N10 | 3.4° | 0.3° |
| C2 | C42 | H421 | H422 | 125.3° | 119.9° |
| C2 | C42 | H421 | H423 | 125.2° | 120.1° |
| C2 | C42 | H422 | H423 | 113.7° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.6° | 0.0° |
| C3 | C4 | C5 | CL41 | 178.0° | 180.0° |
| C4 | C3 | N10 | C11 | 95.8° | 8.5° |
| C4 | C3 | N10 | H10 | 29.5° | 171.5° |
| N10 | C3 | C4 | C5 | 178.2° | 180.0° |
| N10 | C3 | C4 | H4 | 1.8° | 0.0° |
| C3 | N10 | C11 | H10 | 125.3° | 179.9° |
| C3 | N10 | C11 | N12 | 153.8° | 5.9° |
| C3 | N10 | C11 | N15 | 29.3° | 174.1° |
| C4 | C5 | C6 | CL41 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 178.3° | 180.0° |
| H4 | C4 | C5 | C6 | 178.3° | 180.0° |
| H4 | C4 | C5 | CL41 | 2.0° | 0.0° |
| CL41 | C5 | C6 | H6 | 1.3° | 0.0° |
| N10 | C11 | N12 | N15 | 177.4° | 180.0° |
| N10 | C11 | N12 | C13 | 176.4° | 180.0° |
| N10 | C11 | N15 | N14 | 177.1° | 179.8° |
| H10 | N10 | C11 | N12 | 28.5° | 174.0° |
| H10 | N10 | C11 | N15 | 154.6° | 6.0° |
| C11 | N12 | C13 | N14 | 1.5° | 0.2° |
| C11 | N12 | C13 | N16 | 178.7° | 180.0° |
| N12 | C11 | N15 | N14 | 0.2° | 0.3° |
| N15 | C11 | N12 | C13 | 1.0° | 0.0° |
| C11 | N15 | N14 | C13 | 0.8° | 0.4° |
| C11 | N15 | N14 | C19 | 177.9° | 179.6° |
| N12 | C13 | N14 | N16 | 177.2° | 179.8° |
| N12 | C13 | N14 | N15 | 1.5° | 0.4° |
| N12 | C13 | N14 | C19 | 177.3° | 179.7° |
| N12 | C13 | N16 | C17 | 179.4° | 179.9° |
| C13 | N14 | N15 | C19 | 178.7° | 179.2° |
| N14 | C13 | N16 | C17 | 3.8° | 0.3° |
| C13 | N14 | C19 | C18 | 3.9° | 0.4° |
| C13 | N14 | C19 | N21 | 178.0° | 179.8° |
| N16 | C13 | N14 | N15 | 178.7° | 179.8° |
| N16 | C13 | N14 | C19 | 0.1° | 0.5° |
| C13 | N16 | C17 | C18 | 3.2° | 0.1° |
| C13 | N16 | C17 | C37 | 175.0° | 180.0° |
| N15 | N14 | C19 | C18 | 177.6° | 179.6° |
| N15 | N14 | C19 | N21 | 0.5° | 0.7° |
| N14 | C19 | C18 | C17 | 4.2° | 0.2° |
| N14 | C19 | C18 | N21 | 178.2° | 179.8° |
| N14 | C19 | C18 | H18 | 175.8° | 179.8° |
| N14 | C19 | N21 | C22 | 162.4° | 179.8° |
| N14 | C19 | N21 | H21 | 72.3° | 0.3° |
| N16 | C17 | C18 | C37 | 178.1° | 179.9° |
| N16 | C17 | C18 | C19 | 0.8° | 0.1° |
| N16 | C17 | C18 | H18 | 179.1° | 180.0° |
| N16 | C17 | C37 | H371 | 180.0° | 90.0° |
| N16 | C17 | C37 | H372 | 54.7° | 30.1° |
| N16 | C17 | C37 | H373 | 54.7° | 150.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | N21 | 177.6° | 180.0° |
| C18 | C17 | C37 | H371 | 1.8° | 89.9° |
| C18 | C17 | C37 | H372 | 123.5° | 150.0° |
| C18 | C17 | C37 | H373 | 127.0° | 30.0° |
| C37 | C17 | C18 | C19 | 179.0° | 180.0° |
| C37 | C17 | C18 | H18 | 1.0° | 0.1° |
| C17 | C37 | H371 | H372 | 125.3° | 120.1° |
| C17 | C37 | H371 | H373 | 125.2° | 119.9° |
| C17 | C37 | H372 | H373 | 115.0° | 120.0° |
| C18 | C19 | N21 | C22 | 19.6° | 0.0° |
| C18 | C19 | N21 | H21 | 105.7° | 180.0° |
| H18 | C18 | C19 | N21 | 2.4° | 0.1° |
| C19 | N21 | C22 | H21 | 125.3° | 179.9° |
| C19 | N21 | C22 | C23 | 81.0° | 180.0° |
| C19 | N21 | C22 | H221 | 153.8° | 60.0° |
| C19 | N21 | C22 | H222 | 44.2° | 60.0° |
| N21 | C22 | C23 | H221 | 125.2° | 120.0° |
| N21 | C22 | C23 | H222 | 125.2° | 120.0° |
| N21 | C22 | H221 | H222 | 118.3° | 119.9° |
| N21 | C22 | C23 | C26 | 158.4° | 180.0° |
| N21 | C22 | C23 | H231 | 33.1° | 60.0° |
| N21 | C22 | C23 | H232 | 76.3° | 60.0° |
| H21 | N21 | C22 | C23 | 153.7° | 0.0° |
| H21 | N21 | C22 | H221 | 28.5° | 120.0° |
| H21 | N21 | C22 | H222 | 81.0° | 120.1° |
| C23 | C22 | H221 | H222 | 118.4° | 120.0° |
| C22 | C23 | C26 | H231 | 125.3° | 120.0° |
| C22 | C23 | C26 | H232 | 125.3° | 120.1° |
| C22 | C23 | H231 | H232 | 116.5° | 120.0° |
| C22 | C23 | C26 | C29 | 176.2° | NaN° |
| C22 | C23 | C26 | H261 | 58.5° | 60.0° |
| C22 | C23 | C26 | H262 | 51.0° | 59.9° |
| H221 | C22 | C23 | C26 | 76.4° | 60.0° |
| H221 | C22 | C23 | H231 | 158.3° | 180.0° |
| H221 | C22 | C23 | H232 | 48.9° | 60.0° |
| H222 | C22 | C23 | C26 | 33.1° | 60.0° |
| H222 | C22 | C23 | H231 | 92.1° | 60.0° |
| H222 | C22 | C23 | H232 | 158.4° | 180.0° |
| C26 | C23 | H231 | H232 | 116.5° | 120.0° |
| C23 | C26 | C29 | H261 | 125.3° | 120.0° |
| C23 | C26 | C29 | H262 | 125.2° | 120.0° |
| C23 | C26 | H261 | H262 | 117.1° | 120.0° |
| C23 | C26 | C29 | H291 | 180.0° | 60.0° |
| C23 | C26 | C29 | H292 | 54.7° | 60.1° |
| C23 | C26 | C29 | H293 | 54.7° | 180.0° |
| H231 | C23 | C26 | C29 | 51.0° | 60.0° |
| H231 | C23 | C26 | H261 | 176.3° | 180.0° |
| H231 | C23 | C26 | H262 | 74.3° | 60.0° |
| H232 | C23 | C26 | C29 | 58.5° | 59.9° |
| H232 | C23 | C26 | H261 | 66.8° | 60.0° |
| H232 | C23 | C26 | H262 | 176.3° | 180.0° |
| C29 | C26 | H261 | H262 | 117.2° | 120.0° |
| C26 | C29 | H291 | H292 | 125.2° | 120.0° |
| C26 | C29 | H291 | H293 | 125.3° | 120.1° |
| C26 | C29 | H292 | H293 | 117.1° | 120.0° |
| H261 | C26 | C29 | H291 | 54.8° | 60.0° |
| H261 | C26 | C29 | H292 | 180.0° | 180.0° |
| H261 | C26 | C29 | H293 | 70.6° | 60.0° |
| H262 | C26 | C29 | H291 | 54.8° | 180.0° |
| H262 | C26 | C29 | H292 | 70.5° | 60.0° |
| H262 | C26 | C29 | H293 | 179.9° | 59.9° |
| H291 | C29 | H292 | H293 | 117.2° | 120.0° |
| H371 | C37 | H372 | H373 | 115.1° | 120.0° |
| H421 | C42 | H422 | H423 | 113.7° | 120.1° |
