RA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | N11 | sing | 1.40Å | 1.40Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | N12 | sing | 1.40Å | 1.38Å | |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.48Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C10 | O49 | sing | 1.35Å | 1.36Å | |
| C10 | O50 | doub | 1.21Å | 1.19Å | |
| N11 | C29 | sing | 1.47Å | 1.51Å | |
| N11 | C32 | sing | 1.34Å | 1.37Å | |
| N12 | C13 | sing | 1.46Å | 1.48Å | |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | C21 | sing | 1.53Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C23 | H233 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.55Å | 1.54Å | |
| C29 | C38 | sing | 1.53Å | 1.57Å | |
| C29 | C42 | sing | 1.53Å | 1.56Å | |
| C30 | C31 | sing | 1.55Å | 1.53Å | |
| C30 | H301 | sing | 1.09Å | 1.12Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C32 | O37 | doub | 1.21Å | 1.22Å | |
| C38 | O39 | sing | 1.43Å | 1.43Å | |
| C38 | H381 | sing | 1.09Å | 1.12Å | |
| C38 | H282 | sing | 1.09Å | 1.11Å | |
| O39 | H39 | sing | 0.97Å | 0.95Å | |
| C42 | O43 | sing | 1.43Å | 1.42Å | |
| C42 | H421 | sing | 1.09Å | 1.11Å | |
| C42 | H422 | sing | 1.09Å | 1.12Å | |
| O43 | H43 | sing | 0.97Å | 0.95Å | |
| O49 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C1 | C2 | C3 | 119.1° | 120.1° |
| C1 | C2 | N11 | 121.2° | 119.9° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | N11 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| C2 | C3 | N12 | 118.5° | 120.0° |
| C2 | N11 | C29 | 126.6° | 124.4° |
| C2 | N11 | C32 | 121.7° | 124.3° |
| C4 | C3 | N12 | 122.1° | 120.0° |
| C3 | C4 | C5 | 121.8° | 119.9° |
| C3 | C4 | H4 | 119.3° | 120.1° |
| C3 | N12 | C13 | 127.6° | 120.1° |
| C3 | N12 | H12 | 105.9° | 120.0° |
| C5 | C4 | H4 | 118.9° | 120.0° |
| C4 | C5 | C6 | 119.1° | 119.8° |
| C4 | C5 | C10 | 119.5° | 120.1° |
| C6 | C5 | C10 | 121.4° | 120.1° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C5 | C10 | O49 | 115.7° | 120.0° |
| C5 | C10 | O50 | 122.0° | 120.0° |
| O49 | C10 | O50 | 122.3° | 119.9° |
| C10 | O49 | H49 | 115.7° | 120.0° |
| C29 | N11 | C32 | 111.6° | 111.3° |
| N11 | C29 | C30 | 100.2° | 105.5° |
| N11 | C29 | C38 | 113.4° | 110.6° |
| N11 | C29 | C42 | 113.6° | 110.0° |
| N11 | C32 | C31 | 109.3° | 110.1° |
| N11 | C32 | O37 | 127.2° | 124.9° |
| C13 | N12 | H12 | 105.8° | 119.9° |
| N12 | C13 | C14 | 109.1° | 109.5° |
| N12 | C13 | C21 | 108.4° | 109.5° |
| N12 | C13 | H13 | 111.5° | 109.4° |
| C14 | C13 | C21 | 112.7° | 109.4° |
| C14 | C13 | H13 | 107.2° | 109.4° |
| C13 | C14 | C15 | 115.8° | 109.5° |
| C13 | C14 | H141 | 109.9° | 109.5° |
| C13 | C14 | H142 | 109.9° | 109.5° |
| C21 | C13 | H13 | 107.9° | 109.5° |
| C13 | C21 | C23 | 114.8° | 109.5° |
| C13 | C21 | H211 | 110.3° | 109.5° |
| C13 | C21 | H212 | 110.3° | 109.5° |
| C15 | C14 | H141 | 109.9° | 109.4° |
| C15 | C14 | H142 | 109.9° | 109.4° |
| C14 | C15 | H151 | 115.9° | 109.5° |
| C14 | C15 | H152 | 109.9° | 109.5° |
| C14 | C15 | H153 | 109.9° | 109.5° |
| H141 | C14 | H142 | 100.4° | 109.5° |
| H151 | C15 | H152 | 109.9° | 109.5° |
| H151 | C15 | H153 | 109.8° | 109.4° |
| H152 | C15 | H153 | 100.3° | 109.4° |
| C23 | C21 | H211 | 110.3° | 109.5° |
| C23 | C21 | H212 | 110.2° | 109.4° |
| C21 | C23 | H231 | 114.8° | 109.5° |
| C21 | C23 | H232 | 110.2° | 109.5° |
| C21 | C23 | H233 | 110.3° | 109.4° |
| H211 | C21 | H212 | 99.9° | 109.4° |
| H231 | C23 | H232 | 110.3° | 109.5° |
| H231 | C23 | H233 | 110.2° | 109.5° |
| H232 | C23 | H233 | 100.0° | 109.4° |
| C30 | C29 | C38 | 112.2° | 110.2° |
| C30 | C29 | C42 | 108.3° | 110.2° |
| C29 | C30 | C31 | 104.5° | 101.7° |
| C29 | C30 | H301 | 114.1° | 111.2° |
| C29 | C30 | H302 | 114.1° | 111.0° |
| C38 | C29 | C42 | 108.8° | 110.2° |
| C29 | C38 | O39 | 112.8° | 109.5° |
| C29 | C38 | H381 | 110.9° | 109.5° |
| C29 | C38 | H282 | 111.0° | 109.5° |
| C29 | C42 | O43 | 112.7° | 109.5° |
| C29 | C42 | H421 | 111.0° | 109.5° |
| C29 | C42 | H422 | 111.0° | 109.5° |
| C31 | C30 | H301 | 114.1° | 110.9° |
| C31 | C30 | H302 | 114.1° | 110.9° |
| C30 | C31 | C32 | 101.2° | 104.2° |
| C30 | C31 | H311 | 115.4° | 110.6° |
| C30 | C31 | H312 | 115.4° | 110.5° |
| H301 | C30 | H302 | 96.3° | 110.9° |
| C32 | C31 | H311 | 115.4° | 110.5° |
| C32 | C31 | H312 | 115.4° | 110.5° |
| C31 | C32 | O37 | 123.5° | 124.9° |
| H311 | C31 | H312 | 95.1° | 110.5° |
| O39 | C38 | H381 | 111.0° | 109.4° |
| O39 | C38 | H282 | 111.0° | 109.5° |
| C38 | O39 | H39 | 112.9° | 106.8° |
| H381 | C38 | H282 | 99.4° | 109.5° |
| O43 | C42 | H421 | 111.1° | 109.5° |
| O43 | C42 | H422 | 111.0° | 109.5° |
| C42 | O43 | H43 | 112.7° | 106.9° |
| H421 | C42 | H422 | 99.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | N11 | 179.5° | 179.4° |
| C1 | C2 | C3 | C4 | 0.4° | 0.7° |
| C1 | C2 | C3 | N12 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C1 | C2 | N11 | C29 | 81.2° | 90.3° |
| C1 | C2 | N11 | C32 | 99.7° | 90.1° |
| C6 | C1 | C2 | C3 | 0.4° | 0.6° |
| C6 | C1 | C2 | N11 | 179.2° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 179.2° | 179.9° |
| H1 | C1 | C2 | C3 | 179.6° | 179.6° |
| H1 | C1 | C2 | N11 | 0.8° | 0.2° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | N12 | 179.6° | 179.6° |
| C2 | C3 | C4 | C5 | 0.0° | 0.4° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C3 | C2 | N11 | C29 | 98.4° | 89.1° |
| C3 | C2 | N11 | C32 | 80.7° | 90.5° |
| C2 | C3 | N12 | C13 | 165.5° | 179.7° |
| C2 | C3 | N12 | H12 | 69.2° | 0.3° |
| N11 | C2 | C3 | C4 | 179.1° | 180.0° |
| N11 | C2 | C3 | N12 | 0.5° | 0.4° |
| C2 | N11 | C29 | C32 | 179.2° | 179.7° |
| C2 | N11 | C29 | C30 | 157.2° | 162.9° |
| C2 | N11 | C29 | C38 | 37.5° | 78.0° |
| C2 | N11 | C29 | C42 | 87.5° | 44.1° |
| C2 | N11 | C32 | C31 | 178.7° | 179.6° |
| C2 | N11 | C32 | O37 | 0.6° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | C10 | 179.3° | 179.9° |
| C4 | C3 | N12 | C13 | 14.9° | 0.1° |
| C4 | C3 | N12 | H12 | 110.4° | 179.9° |
| N12 | C3 | C4 | C5 | 179.6° | 180.0° |
| N12 | C3 | C4 | H4 | 0.4° | 0.2° |
| C3 | N12 | C13 | H12 | 125.3° | 180.0° |
| C3 | N12 | C13 | C14 | 85.2° | 150.0° |
| C3 | N12 | C13 | C21 | 151.7° | 90.0° |
| C3 | N12 | C13 | H13 | 33.0° | 30.0° |
| C4 | C5 | C6 | C10 | 179.7° | 179.9° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C4 | C5 | C10 | O49 | 0.1° | 180.0° |
| C4 | C5 | C10 | O50 | 179.7° | 0.0° |
| H4 | C4 | C5 | C6 | 179.6° | 179.9° |
| H4 | C4 | C5 | C10 | 0.8° | 0.0° |
| C6 | C5 | C10 | O49 | 179.5° | 0.1° |
| C6 | C5 | C10 | O50 | 0.1° | 180.0° |
| C10 | C5 | C6 | H6 | 0.8° | 0.0° |
| C5 | C10 | O49 | O50 | 179.6° | 179.9° |
| C5 | C10 | O49 | H49 | 180.0° | 180.0° |
| O50 | C10 | O49 | H49 | 0.4° | 0.1° |
| N11 | C29 | C30 | C38 | 120.7° | 119.4° |
| N11 | C29 | C30 | C42 | 119.2° | 118.7° |
| N11 | C29 | C38 | C42 | 127.5° | 121.9° |
| N11 | C29 | C30 | C31 | 34.3° | 25.8° |
| N11 | C29 | C30 | H301 | 159.6° | 92.4° |
| N11 | C29 | C30 | H302 | 91.0° | 143.7° |
| C29 | N11 | C32 | C31 | 0.5° | 0.7° |
| C29 | N11 | C32 | O37 | 179.8° | 179.3° |
| N11 | C29 | C38 | O39 | 67.1° | 57.6° |
| N11 | C29 | C38 | H381 | 167.6° | 62.4° |
| N11 | C29 | C38 | H282 | 58.1° | 177.6° |
| N11 | C29 | C42 | O43 | 8.8° | 62.7° |
| N11 | C29 | C42 | H421 | 134.1° | 57.3° |
| N11 | C29 | C42 | H422 | 116.5° | 177.2° |
| C32 | N11 | C29 | C30 | 22.0° | 17.4° |
| C32 | N11 | C29 | C38 | 141.7° | 101.7° |
| C32 | N11 | C29 | C42 | 93.4° | 136.3° |
| N11 | C32 | C31 | C30 | 21.3° | 16.2° |
| N11 | C32 | C31 | O37 | 179.3° | 180.0° |
| N11 | C32 | C31 | H311 | 104.0° | 134.9° |
| N11 | C32 | C31 | H312 | 146.6° | 102.5° |
| N12 | C13 | C14 | C21 | 120.5° | 120.1° |
| N12 | C13 | C14 | H13 | 120.9° | 120.0° |
| N12 | C13 | C21 | H13 | 120.9° | 120.0° |
| N12 | C13 | C14 | C15 | 178.9° | 60.0° |
| N12 | C13 | C14 | H141 | 55.9° | 179.9° |
| N12 | C13 | C14 | H142 | 53.6° | 60.0° |
| N12 | C13 | C21 | C23 | 72.9° | 59.9° |
| N12 | C13 | C21 | H211 | 52.4° | 180.0° |
| N12 | C13 | C21 | H212 | 161.8° | 60.1° |
| H12 | N12 | C13 | C14 | 40.1° | 30.0° |
| H12 | N12 | C13 | C21 | 83.0° | 90.0° |
| H12 | N12 | C13 | H13 | 158.3° | 150.0° |
| C14 | C13 | C21 | H13 | 118.1° | 119.9° |
| C13 | C14 | C15 | H141 | 125.2° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 115.7° | 120.0° |
| C13 | C14 | C15 | H151 | 180.0° | 180.0° |
| C13 | C14 | C15 | H152 | 54.7° | 60.0° |
| C13 | C14 | C15 | H153 | 54.8° | 60.0° |
| C14 | C13 | C21 | C23 | 166.2° | 180.0° |
| C14 | C13 | C21 | H211 | 68.5° | 59.9° |
| C14 | C13 | C21 | H212 | 40.9° | 60.0° |
| C21 | C13 | C14 | C15 | 60.6° | 180.0° |
| C21 | C13 | C14 | H141 | 64.6° | 60.0° |
| C21 | C13 | C14 | H142 | 174.2° | 60.1° |
| C13 | C21 | C23 | H211 | 125.3° | 120.1° |
| C13 | C21 | C23 | H212 | 125.3° | 120.0° |
| C13 | C21 | H211 | H212 | 116.1° | 120.0° |
| C13 | C21 | C23 | H231 | 180.0° | 180.0° |
| C13 | C21 | C23 | H232 | 54.7° | 59.9° |
| C13 | C21 | C23 | H233 | 54.8° | 60.0° |
| H13 | C13 | C14 | C15 | 58.0° | 60.0° |
| H13 | C13 | C14 | H141 | 176.8° | 60.0° |
| H13 | C13 | C14 | H142 | 67.3° | 180.0° |
| H13 | C13 | C21 | C23 | 48.1° | 60.1° |
| H13 | C13 | C21 | H211 | 173.4° | 60.0° |
| H13 | C13 | C21 | H212 | 77.2° | 179.9° |
| C15 | C14 | H141 | H142 | 115.7° | 120.0° |
| C14 | C15 | H151 | H152 | 125.3° | 120.1° |
| C14 | C15 | H151 | H153 | 125.2° | 120.0° |
| C14 | C15 | H152 | H153 | 115.7° | 120.0° |
| H141 | C14 | C15 | H151 | 54.7° | 60.0° |
| H141 | C14 | C15 | H152 | 179.9° | 60.0° |
| H141 | C14 | C15 | H153 | 70.4° | 180.0° |
| H142 | C14 | C15 | H151 | 54.8° | 60.0° |
| H142 | C14 | C15 | H152 | 70.5° | 180.0° |
| H142 | C14 | C15 | H153 | 180.0° | 60.0° |
| H151 | C15 | H152 | H153 | 115.6° | 119.9° |
| C23 | C21 | H211 | H212 | 116.0° | 120.0° |
| C21 | C23 | H231 | H232 | 125.3° | 120.1° |
| C21 | C23 | H231 | H233 | 125.3° | 120.0° |
| C21 | C23 | H232 | H233 | 116.1° | 120.0° |
| H211 | C21 | C23 | H231 | 54.7° | 59.9° |
| H211 | C21 | C23 | H232 | 179.9° | 180.0° |
| H211 | C21 | C23 | H233 | 70.6° | 60.1° |
| H212 | C21 | C23 | H231 | 54.7° | 60.0° |
| H212 | C21 | C23 | H232 | 70.6° | 60.1° |
| H212 | C21 | C23 | H233 | 179.9° | 180.0° |
| H231 | C23 | H232 | H233 | 116.1° | 120.0° |
| C30 | C29 | C38 | C42 | 119.8° | 121.9° |
| C29 | C30 | C31 | H301 | 125.3° | 118.3° |
| C29 | C30 | C31 | H302 | 125.3° | 118.0° |
| C29 | C30 | H301 | H302 | 120.0° | 123.9° |
| C29 | C30 | C31 | C32 | 34.4° | 25.0° |
| C29 | C30 | C31 | H311 | 90.9° | 143.6° |
| C29 | C30 | C31 | H312 | 159.6° | 93.7° |
| C30 | C29 | C38 | O39 | 45.5° | 58.6° |
| C30 | C29 | C38 | H381 | 79.7° | 178.6° |
| C30 | C29 | C38 | H282 | 170.8° | 61.4° |
| C30 | C29 | C42 | O43 | 119.2° | 178.6° |
| C30 | C29 | C42 | H421 | 115.5° | 58.6° |
| C30 | C29 | C42 | H422 | 6.1° | 61.3° |
| C38 | C29 | C30 | C31 | 155.0° | 93.7° |
| C38 | C29 | C30 | H301 | 79.7° | 148.2° |
| C38 | C29 | C30 | H302 | 29.7° | 24.3° |
| C29 | C38 | O39 | H381 | 125.2° | 120.0° |
| C29 | C38 | O39 | H282 | 125.2° | 120.0° |
| C29 | C38 | H381 | H282 | 116.9° | 120.0° |
| C29 | C38 | O39 | H39 | 179.9° | 179.9° |
| C38 | C29 | C42 | O43 | 118.6° | 59.5° |
| C38 | C29 | C42 | H421 | 6.7° | 179.5° |
| C38 | C29 | C42 | H422 | 116.1° | 60.5° |
| C42 | C29 | C30 | C31 | 84.9° | 144.4° |
| C42 | C29 | C30 | H301 | 40.4° | 26.3° |
| C42 | C29 | C30 | H302 | 149.8° | 97.6° |
| C42 | C29 | C38 | O39 | 165.3° | 179.5° |
| C42 | C29 | C38 | H381 | 40.1° | 59.5° |
| C42 | C29 | C38 | H282 | 69.4° | 60.5° |
| C29 | C42 | O43 | H421 | 125.3° | 120.0° |
| C29 | C42 | O43 | H422 | 125.2° | 120.1° |
| C29 | C42 | H421 | H422 | 116.8° | 120.0° |
| C29 | C42 | O43 | H43 | 179.9° | 180.0° |
| C31 | C30 | H301 | H302 | 119.9° | 123.7° |
| C30 | C31 | C32 | H311 | 125.3° | 118.7° |
| C30 | C31 | C32 | H312 | 125.3° | 118.7° |
| C30 | C31 | H311 | H312 | 121.2° | 122.7° |
| C30 | C31 | C32 | O37 | 158.0° | 163.8° |
| H301 | C30 | C31 | C32 | 159.7° | 93.3° |
| H301 | C30 | C31 | H311 | 34.4° | 25.3° |
| H301 | C30 | C31 | H312 | 75.0° | 148.0° |
| H302 | C30 | C31 | C32 | 90.9° | 143.0° |
| H302 | C30 | C31 | H311 | 143.8° | 98.3° |
| H302 | C30 | C31 | H312 | 34.3° | 24.3° |
| C32 | C31 | H311 | H312 | 121.2° | 122.6° |
| H311 | C31 | C32 | O37 | 76.7° | 45.1° |
| H312 | C31 | C32 | O37 | 32.8° | 77.5° |
| O39 | C38 | H381 | H282 | 116.9° | 120.0° |
| H381 | C38 | O39 | H39 | 54.7° | 59.9° |
| H282 | C38 | O39 | H39 | 54.8° | 60.0° |
| O43 | C42 | H421 | H422 | 116.9° | 119.9° |
| H421 | C42 | O43 | H43 | 54.8° | 60.0° |
| H422 | C42 | O43 | H43 | 54.7° | 60.0° |
