TSX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C5 | doub | 1.22Å | 1.22Å | |
| C5 | N4 | sing | 1.34Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.35Å | 1.36Å | Aromatic |
| N4 | C31 | sing | 1.47Å | 1.47Å | |
| N4 | C3 | sing | 1.35Å | 1.37Å | Aromatic |
| C31 | C32 | sing | 1.51Å | 1.48Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C32 | C33 | doub | 1.31Å | 1.34Å | |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | H331 | sing | 1.08Å | 1.10Å | |
| C33 | H332 | sing | 1.08Å | 1.10Å | |
| N6 | C41 | sing | 1.47Å | 1.47Å | |
| N6 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C41 | C42 | sing | 1.53Å | 1.56Å | |
| C41 | H411 | sing | 1.09Å | 1.12Å | |
| C41 | H412 | sing | 1.09Å | 1.11Å | |
| C42 | C43 | sing | 1.53Å | 1.56Å | |
| C42 | H421 | sing | 1.09Å | 1.12Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| C43 | C44 | sing | 1.53Å | 1.55Å | |
| C43 | H431 | sing | 1.09Å | 1.11Å | |
| C43 | H432 | sing | 1.09Å | 1.12Å | |
| C44 | H441 | sing | 1.09Å | 1.11Å | |
| C44 | H442 | sing | 1.09Å | 1.11Å | |
| C44 | H443 | sing | 1.09Å | 1.12Å | |
| C7 | N12 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| N12 | C11 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C3 | sing | 1.41Å | 1.51Å | Aromatic |
| C8 | N9 | sing | 1.38Å | 1.34Å | Aromatic |
| C3 | O12 | doub | 1.22Å | 1.23Å | |
| N9 | C11 | sing | 1.35Å | 1.45Å | Aromatic |
| N9 | H91 | sing | 0.97Å | 1.02Å | |
| C11 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C21 | sing | 1.51Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | N | sing | 1.40Å | 1.43Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| N | C | sing | 1.35Å | 1.35Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | C4 | sing | 1.51Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C5 | N4 | 118.6° | 119.2° |
| O13 | C5 | N6 | 117.5° | 119.2° |
| N4 | C5 | N6 | 123.9° | 121.6° |
| C5 | N4 | C31 | 114.8° | 119.5° |
| C5 | N4 | C3 | 121.2° | 121.0° |
| C5 | N6 | C41 | 123.1° | 119.9° |
| C5 | N6 | C7 | 117.8° | 120.1° |
| C31 | N4 | C3 | 123.9° | 119.5° |
| N4 | C31 | C32 | 121.0° | 109.5° |
| N4 | C31 | H311 | 108.1° | 109.5° |
| N4 | C31 | H312 | 108.1° | 109.4° |
| N4 | C3 | C8 | 116.1° | 119.2° |
| N4 | C3 | O12 | 125.8° | 120.4° |
| C32 | C31 | H311 | 108.1° | 109.4° |
| C32 | C31 | H312 | 108.1° | 109.5° |
| C31 | C32 | C33 | 124.6° | 120.0° |
| C31 | C32 | H32 | 123.0° | 120.0° |
| H311 | C31 | H312 | 101.9° | 109.5° |
| C33 | C32 | H32 | 112.4° | 120.0° |
| C32 | C33 | H331 | 124.6° | 120.0° |
| C32 | C33 | H332 | 112.4° | 120.0° |
| H331 | C33 | H332 | 123.0° | 120.0° |
| C41 | N6 | C7 | 119.0° | 119.9° |
| N6 | C41 | C42 | 110.5° | 109.5° |
| N6 | C41 | H411 | 111.8° | 109.5° |
| N6 | C41 | H412 | 111.8° | 109.5° |
| N6 | C7 | N12 | 125.8° | 133.9° |
| N6 | C7 | C8 | 121.5° | 118.8° |
| C42 | C41 | H411 | 111.8° | 109.5° |
| C42 | C41 | H412 | 111.8° | 109.5° |
| C41 | C42 | C43 | 114.4° | 109.6° |
| C41 | C42 | H421 | 110.4° | 109.5° |
| C41 | C42 | H422 | 110.4° | 109.4° |
| H411 | C41 | H412 | 98.6° | 109.4° |
| C43 | C42 | H421 | 110.4° | 109.5° |
| C43 | C42 | H422 | 110.4° | 109.5° |
| C42 | C43 | C44 | 113.3° | 109.5° |
| C42 | C43 | H431 | 110.8° | 109.4° |
| C42 | C43 | H432 | 110.8° | 109.4° |
| H421 | C42 | H422 | 99.9° | 109.4° |
| C44 | C43 | H431 | 110.8° | 109.4° |
| C44 | C43 | H432 | 110.8° | 109.5° |
| C43 | C44 | H441 | 110.8° | 109.5° |
| C43 | C44 | H442 | 113.2° | 109.5° |
| C43 | C44 | H443 | 110.8° | 109.4° |
| H431 | C43 | H432 | 99.5° | 109.5° |
| H441 | C44 | H442 | 110.8° | 109.6° |
| H441 | C44 | H443 | 99.5° | 109.5° |
| H442 | C44 | H443 | 110.8° | 109.5° |
| N12 | C7 | C8 | 112.6° | 107.2° |
| C7 | N12 | C11 | 101.9° | 109.8° |
| C7 | C8 | C3 | 119.5° | 119.2° |
| C7 | C8 | N9 | 110.3° | 106.2° |
| N12 | C11 | N9 | 114.6° | 109.7° |
| N12 | C11 | C14 | 123.2° | 125.1° |
| C3 | C8 | N9 | 130.3° | 134.6° |
| C8 | C3 | O12 | 118.1° | 120.4° |
| C8 | N9 | C11 | 100.6° | 107.0° |
| C8 | N9 | H91 | 127.2° | 126.5° |
| C11 | N9 | H91 | 132.3° | 126.5° |
| N9 | C11 | C14 | 122.1° | 125.1° |
| C11 | C14 | C21 | 104.4° | 109.5° |
| C11 | C14 | H141 | 114.1° | 109.5° |
| C11 | C14 | H142 | 114.1° | 109.4° |
| C21 | C14 | H141 | 114.1° | 109.5° |
| C21 | C14 | H142 | 114.1° | 109.5° |
| C14 | C21 | C22 | 122.5° | 119.9° |
| C14 | C21 | C26 | 114.2° | 119.9° |
| H141 | C14 | H142 | 96.4° | 109.4° |
| C22 | C21 | C26 | 123.3° | 120.1° |
| C21 | C22 | C23 | 116.8° | 120.1° |
| C21 | C22 | H22 | 121.5° | 119.9° |
| C21 | C26 | C25 | 119.7° | 120.1° |
| C21 | C26 | H26 | 120.2° | 120.0° |
| C23 | C22 | H22 | 121.8° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C22 | C23 | H23 | 119.6° | 120.0° |
| C24 | C23 | H23 | 120.4° | 120.0° |
| C23 | C24 | C25 | 121.9° | 119.8° |
| C23 | C24 | N | 123.9° | 120.1° |
| C25 | C24 | N | 114.2° | 120.1° |
| C24 | C25 | C26 | 118.4° | 119.9° |
| C24 | C25 | H25 | 120.6° | 120.0° |
| C24 | N | C | 124.0° | 120.0° |
| C24 | N | HN1 | 120.8° | 120.0° |
| C26 | C25 | H25 | 120.9° | 120.1° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C | N | HN1 | 115.2° | 120.0° |
| N | C | O | 124.6° | 119.9° |
| N | C | C4 | 115.5° | 120.0° |
| O | C | C4 | 119.9° | 120.1° |
| C | C4 | H41 | 110.0° | 109.4° |
| C | C4 | H42 | 115.5° | 109.5° |
| C | C4 | H43 | 110.1° | 109.5° |
| H41 | C4 | H42 | 110.0° | 109.5° |
| H41 | C4 | H43 | 100.2° | 109.4° |
| H42 | C4 | H43 | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C5 | N4 | N6 | 179.1° | 179.9° |
| O13 | C5 | N4 | C31 | 2.8° | 0.0° |
| O13 | C5 | N4 | C3 | 179.8° | 179.9° |
| O13 | C5 | N6 | C41 | 0.5° | 0.0° |
| O13 | C5 | N6 | C7 | 178.9° | 179.7° |
| C5 | N4 | C31 | C3 | 177.3° | 179.9° |
| C5 | N4 | C31 | C32 | 111.3° | 89.9° |
| C5 | N4 | C31 | H311 | 13.9° | 150.1° |
| C5 | N4 | C31 | H312 | 123.4° | 30.0° |
| N4 | C5 | N6 | C41 | 178.5° | 179.9° |
| N4 | C5 | N6 | C7 | 0.2° | 0.4° |
| C5 | N4 | C3 | C8 | 0.9° | 0.1° |
| C5 | N4 | C3 | O12 | 179.9° | 179.9° |
| N6 | C5 | N4 | C31 | 178.1° | 180.0° |
| N6 | C5 | N4 | C3 | 0.8° | 0.1° |
| C5 | N6 | C41 | C7 | 178.3° | 179.6° |
| C5 | N6 | C41 | C42 | 80.8° | 90.0° |
| C5 | N6 | C41 | H411 | 44.5° | 30.0° |
| C5 | N6 | C41 | H412 | 154.0° | 149.9° |
| C5 | N6 | C7 | N12 | 179.5° | 179.6° |
| C5 | N6 | C7 | C8 | 1.0° | 0.6° |
| N4 | C31 | C32 | H311 | 125.2° | 120.0° |
| N4 | C31 | C32 | H312 | 125.2° | 120.0° |
| N4 | C31 | H311 | H312 | 113.7° | 120.0° |
| N4 | C31 | C32 | C33 | 156.0° | 120.0° |
| N4 | C31 | C32 | H32 | 24.0° | 60.0° |
| C31 | N4 | C3 | C8 | 178.1° | 180.0° |
| C31 | N4 | C3 | O12 | 2.8° | 0.0° |
| C3 | N4 | C31 | C32 | 71.4° | 90.0° |
| C3 | N4 | C31 | H311 | 163.4° | 30.0° |
| C3 | N4 | C31 | H312 | 53.9° | 150.1° |
| N4 | C3 | C8 | C7 | 0.2° | 0.3° |
| N4 | C3 | C8 | O12 | 179.3° | 180.0° |
| N4 | C3 | C8 | N9 | 178.8° | 179.9° |
| C32 | C31 | H311 | H312 | 113.7° | 120.0° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | H331 | 180.0° | 180.0° |
| C31 | C32 | C33 | H332 | 0.0° | 0.0° |
| H311 | C31 | C32 | C33 | 78.8° | 0.0° |
| H311 | C31 | C32 | H32 | 101.2° | 180.0° |
| H312 | C31 | C32 | C33 | 30.7° | 120.0° |
| H312 | C31 | C32 | H32 | 149.3° | 60.0° |
| C32 | C33 | H331 | H332 | 180.0° | 180.0° |
| H32 | C32 | C33 | H331 | 0.0° | 0.0° |
| H32 | C32 | C33 | H332 | 180.0° | 180.0° |
| N6 | C41 | C42 | H411 | 125.3° | 120.0° |
| N6 | C41 | C42 | H412 | 125.3° | 120.0° |
| N6 | C41 | H411 | H412 | 117.8° | 120.0° |
| N6 | C41 | C42 | C43 | 177.4° | 180.0° |
| N6 | C41 | C42 | H421 | 52.1° | 59.9° |
| N6 | C41 | C42 | H422 | 57.4° | 60.0° |
| C41 | N6 | C7 | N12 | 1.1° | 0.7° |
| C41 | N6 | C7 | C8 | 179.4° | 179.7° |
| C7 | N6 | C41 | C42 | 100.9° | 90.3° |
| C7 | N6 | C41 | H411 | 133.8° | 149.7° |
| C7 | N6 | C41 | H412 | 24.3° | 29.7° |
| N6 | C7 | N12 | C8 | 179.5° | 179.1° |
| N6 | C7 | N12 | C11 | 179.1° | 179.5° |
| N6 | C7 | C8 | C3 | 0.8° | 0.5° |
| N6 | C7 | C8 | N9 | 180.0° | 179.6° |
| C42 | C41 | H411 | H412 | 117.7° | 120.0° |
| C41 | C42 | C43 | H421 | 125.3° | 120.1° |
| C41 | C42 | C43 | H422 | 125.3° | 120.0° |
| C41 | C42 | H421 | H422 | 116.2° | 119.9° |
| C41 | C42 | C43 | C44 | 83.3° | 180.0° |
| C41 | C42 | C43 | H431 | 42.0° | 60.0° |
| C41 | C42 | C43 | H432 | 151.4° | 60.0° |
| H411 | C41 | C42 | C43 | 57.4° | 60.0° |
| H411 | C41 | C42 | H421 | 177.4° | 180.0° |
| H411 | C41 | C42 | H422 | 67.9° | 60.1° |
| H412 | C41 | C42 | C43 | 52.1° | 60.0° |
| H412 | C41 | C42 | H421 | 73.2° | 60.1° |
| H412 | C41 | C42 | H422 | 177.4° | 180.0° |
| C43 | C42 | H421 | H422 | 116.2° | 120.0° |
| C42 | C43 | C44 | H431 | 125.3° | 120.0° |
| C42 | C43 | C44 | H432 | 125.3° | 120.0° |
| C42 | C43 | H431 | H432 | 116.7° | 120.0° |
| C42 | C43 | C44 | H441 | 54.7° | 180.0° |
| C42 | C43 | C44 | H442 | 180.0° | 60.0° |
| C42 | C43 | C44 | H443 | 54.7° | 60.0° |
| H421 | C42 | C43 | C44 | 151.4° | 60.0° |
| H421 | C42 | C43 | H431 | 83.3° | 179.9° |
| H421 | C42 | C43 | H432 | 26.2° | 60.1° |
| H422 | C42 | C43 | C44 | 42.0° | 60.0° |
| H422 | C42 | C43 | H431 | 167.2° | 60.0° |
| H422 | C42 | C43 | H432 | 83.3° | 180.0° |
| C44 | C43 | H431 | H432 | 116.7° | 120.0° |
| C43 | C44 | H441 | H442 | 126.6° | 120.0° |
| C43 | C44 | H441 | H443 | 116.7° | 119.9° |
| C43 | C44 | H442 | H443 | 125.3° | 119.9° |
| H431 | C43 | C44 | H441 | 180.0° | 60.1° |
| H431 | C43 | C44 | H442 | 54.7° | 60.0° |
| H431 | C43 | C44 | H443 | 70.5° | 180.0° |
| H432 | C43 | C44 | H441 | 70.5° | 60.0° |
| H432 | C43 | C44 | H442 | 54.7° | 180.0° |
| H432 | C43 | C44 | H443 | 180.0° | 60.0° |
| H441 | C44 | H442 | H443 | 109.5° | 120.1° |
| N12 | C7 | C8 | C3 | 179.7° | 179.8° |
| N12 | C7 | C8 | N9 | 0.5° | 0.4° |
| C7 | N12 | C11 | N9 | 1.2° | 0.3° |
| C7 | N12 | C11 | C14 | 179.3° | 179.7° |
| C8 | C7 | N12 | C11 | 0.5° | 0.4° |
| C7 | C8 | C3 | N9 | 179.0° | 179.8° |
| C7 | C8 | C3 | O12 | 179.5° | 179.7° |
| C7 | C8 | N9 | C11 | 1.1° | 0.2° |
| C7 | C8 | N9 | H91 | 178.9° | 179.7° |
| N12 | C11 | N9 | C8 | 1.5° | 0.0° |
| N12 | C11 | N9 | C14 | 179.5° | 180.0° |
| N12 | C11 | N9 | H91 | 178.5° | 179.9° |
| N12 | C11 | C14 | C21 | 92.3° | 60.0° |
| N12 | C11 | C14 | H141 | 142.4° | 60.1° |
| N12 | C11 | C14 | H142 | 33.0° | 180.0° |
| C3 | C8 | N9 | C11 | 179.8° | 180.0° |
| C3 | C8 | N9 | H91 | 0.2° | 0.1° |
| N9 | C8 | C3 | O12 | 0.4° | 0.1° |
| C8 | N9 | C11 | H91 | 180.0° | 179.9° |
| C8 | N9 | C11 | C14 | 179.0° | 180.0° |
| N9 | C11 | C14 | C21 | 87.2° | 120.0° |
| N9 | C11 | C14 | H141 | 38.1° | 119.9° |
| N9 | C11 | C14 | H142 | 147.6° | 0.0° |
| H91 | N9 | C11 | C14 | 1.0° | 0.1° |
| C11 | C14 | C21 | H141 | 125.3° | 120.1° |
| C11 | C14 | C21 | H142 | 125.2° | 119.9° |
| C11 | C14 | H141 | H142 | 120.0° | 119.9° |
| C11 | C14 | C21 | C22 | 98.9° | 90.1° |
| C11 | C14 | C21 | C26 | 80.9° | 90.3° |
| C21 | C14 | H141 | H142 | 120.0° | 120.0° |
| C14 | C21 | C22 | C26 | 179.7° | 179.7° |
| C14 | C21 | C22 | C23 | 179.7° | 180.0° |
| C14 | C21 | C22 | H22 | 0.3° | 0.1° |
| C14 | C21 | C26 | C25 | 180.0° | 179.8° |
| C14 | C21 | C26 | H26 | 0.0° | 0.4° |
| H141 | C14 | C21 | C22 | 26.4° | 30.0° |
| H141 | C14 | C21 | C26 | 153.8° | 149.7° |
| H142 | C14 | C21 | C22 | 135.9° | 150.0° |
| H142 | C14 | C21 | C26 | 44.4° | 29.7° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.4° | 0.1° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| C22 | C21 | C26 | C25 | 0.3° | 0.5° |
| C22 | C21 | C26 | H26 | 179.7° | 180.0° |
| C26 | C21 | C22 | C23 | 0.0° | 0.3° |
| C26 | C21 | C22 | H22 | 179.9° | 179.7° |
| C21 | C26 | C25 | C24 | 0.2° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.4° |
| C21 | C26 | C25 | H25 | 179.8° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C22 | C23 | C24 | N | 179.4° | 180.0° |
| H22 | C22 | C23 | C24 | 179.6° | 180.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| C23 | C24 | C25 | N | 179.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.3° |
| C23 | C24 | C25 | H25 | 179.8° | 179.9° |
| C23 | C24 | N | C | 24.5° | 33.4° |
| C23 | C24 | N | HN1 | 155.5° | 146.6° |
| H23 | C23 | C24 | C25 | 179.5° | 180.0° |
| H23 | C23 | C24 | N | 0.6° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 179.8° | 179.9° |
| C25 | C24 | N | C | 156.5° | 146.6° |
| C25 | C24 | N | HN1 | 23.5° | 33.4° |
| N | C24 | C25 | C26 | 179.2° | 179.7° |
| N | C24 | C25 | H25 | 0.8° | 0.1° |
| C24 | N | C | HN1 | 180.0° | 180.0° |
| C24 | N | C | O | 0.0° | 5.4° |
| C24 | N | C | C4 | 180.0° | 174.5° |
| H25 | C25 | C26 | H26 | 0.2° | 0.3° |
| N | C | O | C4 | 179.9° | 179.9° |
| N | C | C4 | H41 | 54.7° | 179.9° |
| N | C | C4 | H42 | 180.0° | 60.1° |
| N | C | C4 | H43 | 54.7° | 60.0° |
| HN1 | N | C | O | 180.0° | 174.6° |
| HN1 | N | C | C4 | 0.0° | 5.5° |
| O | C | C4 | H41 | 125.3° | 0.0° |
| O | C | C4 | H42 | 0.0° | 120.0° |
| O | C | C4 | H43 | 125.2° | 119.9° |
| C | C4 | H41 | H42 | 128.3° | 120.0° |
| C | C4 | H41 | H43 | 115.9° | 120.0° |
| C | C4 | H42 | H43 | 125.3° | 120.1° |
| H41 | C4 | H42 | H43 | 109.4° | 119.9° |
