TPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1B | C2B | doub | 1.39Å | 1.43Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.44Å | Aromatic |
| C1B | O3B | sing | 1.36Å | 1.48Å | |
| C2B | C3B | sing | 1.38Å | 1.44Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C3B | C4B | doub | 1.38Å | 1.44Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | C5B | sing | 1.38Å | 1.44Å | Aromatic |
| C4B | H4B | sing | 1.08Å | 1.10Å | |
| C5B | C6B | doub | 1.38Å | 1.44Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | H6B | sing | 1.08Å | 1.10Å | |
| PA | O1A | doub | 1.48Å | 1.48Å | |
| PA | O2A | sing | 1.61Å | 1.48Å | |
| PA | O3A | sing | 1.61Å | 1.62Å | |
| PA | O5' | sing | 1.61Å | 1.58Å | |
| O2A | HPA2 | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.57Å | |
| PB | O1B | doub | 1.48Å | 1.59Å | |
| PB | O2B | sing | 1.61Å | 1.50Å | |
| PB | O3B | sing | 1.61Å | 1.52Å | |
| O2B | HPB2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.44Å | |
| C5' | C4' | sing | 1.53Å | 1.52Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.45Å | 1.45Å | |
| C4' | C3' | sing | 1.54Å | 1.55Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.41Å | |
| C3' | O3' | sing | 1.45Å | 1.46Å | |
| C3' | C2' | sing | 1.55Å | 1.55Å | |
| C3' | H3' | sing | 1.09Å | 1.12Å | |
| O3' | CR | sing | 1.34Å | 1.40Å | |
| CR | OR | doub | 1.21Å | 1.29Å | |
| CR | CHR | sing | 1.51Å | 1.50Å | |
| CHR | HHR3 | sing | 1.09Å | 1.11Å | |
| CHR | HHR2 | sing | 1.09Å | 1.11Å | |
| CHR | HHR1 | sing | 1.09Å | 1.12Å | |
| C2' | C1' | sing | 1.54Å | 1.52Å | |
| C2' | H2'2 | sing | 1.09Å | 1.12Å | |
| C2' | H2'1 | sing | 1.09Å | 1.11Å | |
| C1' | N1 | sing | 1.46Å | 1.48Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| N1 | C2 | sing | 1.34Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.41Å | Aromatic |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.41Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.21Å | |
| C4 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C5 | C5M | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.35Å | 1.34Å | Aromatic |
| C5M | H5M3 | sing | 1.09Å | 1.12Å | |
| C5M | H5M2 | sing | 1.09Å | 1.12Å | |
| C5M | H5M1 | sing | 1.09Å | 1.11Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2B | C1B | C6B | 120.2° | 119.9° |
| C2B | C1B | O3B | 119.2° | 120.0° |
| C1B | C2B | C3B | 119.6° | 119.9° |
| C1B | C2B | H2B | 119.8° | 120.0° |
| C6B | C1B | O3B | 120.6° | 120.1° |
| C1B | C6B | C5B | 120.2° | 119.9° |
| C1B | C6B | H6B | 119.9° | 120.0° |
| C1B | O3B | PB | 123.7° | 106.8° |
| C3B | C2B | H2B | 120.6° | 120.1° |
| C2B | C3B | C4B | 120.5° | 120.1° |
| C2B | C3B | H3B | 119.8° | 120.0° |
| C4B | C3B | H3B | 119.8° | 119.9° |
| C3B | C4B | C5B | 119.5° | 120.1° |
| C3B | C4B | H4B | 120.4° | 119.9° |
| C5B | C4B | H4B | 120.1° | 120.0° |
| C4B | C5B | C6B | 120.0° | 120.0° |
| C4B | C5B | H5B | 120.0° | 119.9° |
| C6B | C5B | H5B | 120.0° | 120.0° |
| C5B | C6B | H6B | 119.9° | 120.1° |
| O1A | PA | O2A | 111.8° | 109.5° |
| O1A | PA | O3A | 110.3° | 109.5° |
| O1A | PA | O5' | 112.7° | 109.5° |
| O2A | PA | O3A | 105.6° | 109.5° |
| O2A | PA | O5' | 109.0° | 109.5° |
| PA | O2A | HPA2 | 111.8° | 106.8° |
| O3A | PA | O5' | 107.1° | 109.4° |
| PA | O3A | PB | 144.9° | 106.8° |
| PA | O5' | C5' | 123.0° | 106.8° |
| O3A | PB | O1B | 91.8° | 109.5° |
| O3A | PB | O2B | 112.1° | 109.5° |
| O3A | PB | O3B | 120.0° | 109.5° |
| O1B | PB | O2B | 111.6° | 109.5° |
| O1B | PB | O3B | 107.0° | 109.5° |
| O2B | PB | O3B | 112.2° | 109.4° |
| PB | O2B | HPB2 | 112.1° | 106.8° |
| O5' | C5' | C4' | 106.2° | 109.5° |
| O5' | C5' | H5'2 | 113.4° | 109.5° |
| O5' | C5' | H5'1 | 113.4° | 109.4° |
| C4' | C5' | H5'2 | 113.4° | 109.5° |
| C4' | C5' | H5'1 | 113.4° | 109.5° |
| C5' | C4' | O4' | 109.7° | 110.3° |
| C5' | C4' | C3' | 114.2° | 110.7° |
| C5' | C4' | H4' | 105.3° | 110.3° |
| H5'2 | C5' | H5'1 | 97.1° | 109.5° |
| O4' | C4' | C3' | 107.1° | 104.7° |
| O4' | C4' | H4' | 112.7° | 110.4° |
| C4' | O4' | C1' | 111.0° | 105.3° |
| C3' | C4' | H4' | 108.0° | 110.3° |
| C4' | C3' | O3' | 112.2° | 110.6° |
| C4' | C3' | C2' | 101.7° | 104.2° |
| C4' | C3' | H3' | 113.2° | 110.5° |
| O4' | C1' | C2' | 106.4° | 104.8° |
| O4' | C1' | N1 | 109.8° | 110.5° |
| O4' | C1' | H1' | 114.5° | 110.4° |
| O3' | C3' | C2' | 110.7° | 110.5° |
| O3' | C3' | H3' | 104.6° | 110.4° |
| C3' | O3' | CR | 114.0° | 120.1° |
| C2' | C3' | H3' | 114.7° | 110.5° |
| C3' | C2' | C1' | 103.6° | 104.1° |
| C3' | C2' | H2'2 | 114.5° | 110.6° |
| C3' | C2' | H2'1 | 114.5° | 110.5° |
| O3' | CR | OR | 127.1° | 120.0° |
| O3' | CR | CHR | 117.1° | 120.1° |
| OR | CR | CHR | 115.8° | 119.9° |
| CR | CHR | HHR3 | 117.1° | 109.5° |
| CR | CHR | HHR2 | 109.4° | 109.5° |
| CR | CHR | HHR1 | 109.4° | 109.4° |
| HHR3 | CHR | HHR2 | 109.5° | 109.5° |
| HHR3 | CHR | HHR1 | 109.4° | 109.5° |
| HHR2 | CHR | HHR1 | 100.7° | 109.5° |
| C1' | C2' | H2'2 | 114.4° | 110.5° |
| C1' | C2' | H2'1 | 114.5° | 110.5° |
| C2' | C1' | N1 | 117.4° | 110.3° |
| C2' | C1' | H1' | 106.3° | 110.4° |
| H2'2 | C2' | H2'1 | 96.0° | 110.5° |
| N1 | C1' | H1' | 102.7° | 110.3° |
| C1' | N1 | C2 | 120.0° | 119.7° |
| C1' | N1 | C6 | 119.6° | 119.7° |
| C2 | N1 | C6 | 120.4° | 120.6° |
| N1 | C2 | O2 | 124.2° | 119.5° |
| N1 | C2 | N3 | 113.7° | 120.9° |
| N1 | C6 | C5 | 123.8° | 119.7° |
| N1 | C6 | H6 | 121.0° | 120.1° |
| O2 | C2 | N3 | 122.1° | 119.5° |
| C2 | N3 | C4 | 129.2° | 120.3° |
| C2 | N3 | H3 | 114.1° | 119.9° |
| C4 | N3 | H3 | 116.7° | 119.9° |
| N3 | C4 | O4 | 119.5° | 120.3° |
| N3 | C4 | C5 | 113.5° | 119.4° |
| O4 | C4 | C5 | 127.0° | 120.3° |
| C4 | C5 | C5M | 122.5° | 120.5° |
| C4 | C5 | C6 | 119.4° | 119.1° |
| C5M | C5 | C6 | 118.0° | 120.4° |
| C5 | C5M | H5M3 | 122.5° | 109.4° |
| C5 | C5M | H5M2 | 107.5° | 109.5° |
| C5 | C5M | H5M1 | 107.6° | 109.5° |
| C5 | C6 | H6 | 115.2° | 120.2° |
| H5M3 | C5M | H5M2 | 107.6° | 109.4° |
| H5M3 | C5M | H5M1 | 107.6° | 109.5° |
| H5M2 | C5M | H5M1 | 102.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2B | C1B | C6B | O3B | 179.4° | 179.7° |
| C1B | C2B | C3B | H2B | 179.9° | 179.8° |
| C1B | C2B | C3B | C4B | 0.0° | 0.1° |
| C1B | C2B | C3B | H3B | 179.9° | 180.0° |
| C2B | C1B | C6B | C5B | 0.1° | 0.6° |
| C2B | C1B | C6B | H6B | 179.9° | 179.9° |
| C2B | C1B | O3B | PB | 104.8° | 90.1° |
| C6B | C1B | C2B | C3B | 0.0° | 0.3° |
| C6B | C1B | C2B | H2B | 180.0° | 179.8° |
| C1B | C6B | C5B | C4B | 0.1° | 0.6° |
| C1B | C6B | C5B | H6B | 180.0° | 179.5° |
| C1B | C6B | C5B | H5B | 179.9° | 179.8° |
| C6B | C1B | O3B | PB | 75.8° | 90.2° |
| O3B | C1B | C2B | C3B | 179.4° | 180.0° |
| O3B | C1B | C2B | H2B | 0.6° | 0.1° |
| O3B | C1B | C6B | C5B | 179.4° | 179.7° |
| O3B | C1B | C6B | H6B | 0.5° | 0.2° |
| C1B | O3B | PB | O3A | 80.9° | 180.0° |
| C1B | O3B | PB | O1B | 176.6° | 59.9° |
| C1B | O3B | PB | O2B | 53.9° | 60.0° |
| C2B | C3B | C4B | H3B | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 0.0° | 0.1° |
| C2B | C3B | C4B | H4B | 179.9° | 179.9° |
| H2B | C2B | C3B | C4B | 180.0° | 179.9° |
| H2B | C2B | C3B | H3B | 0.0° | 0.1° |
| C3B | C4B | C5B | H4B | 179.9° | 180.0° |
| C3B | C4B | C5B | C6B | 0.1° | 0.3° |
| C3B | C4B | C5B | H5B | 179.9° | 180.0° |
| H3B | C3B | C4B | C5B | 180.0° | 180.0° |
| H3B | C3B | C4B | H4B | 0.1° | 0.0° |
| C4B | C5B | C6B | H5B | 180.0° | 179.6° |
| C4B | C5B | C6B | H6B | 179.9° | 179.9° |
| H4B | C4B | C5B | C6B | 179.8° | 179.7° |
| H4B | C4B | C5B | H5B | 0.1° | 0.0° |
| H5B | C5B | C6B | H6B | 0.1° | 0.3° |
| O1A | PA | O2A | O3A | 120.0° | 120.0° |
| O1A | PA | O2A | O5' | 125.3° | 120.0° |
| O1A | PA | O3A | O5' | 123.0° | 120.0° |
| O1A | PA | O2A | HPA2 | 180.0° | 180.0° |
| O1A | PA | O3A | PB | 57.8° | 60.0° |
| O1A | PA | O5' | C5' | 180.0° | 60.0° |
| O2A | PA | O3A | O5' | 116.0° | 120.0° |
| O2A | PA | O3A | PB | 178.7° | 60.0° |
| O2A | PA | O5' | C5' | 55.3° | 60.0° |
| O3A | PA | O2A | HPA2 | 60.0° | 60.0° |
| PA | O3A | PB | O1B | 130.8° | 60.0° |
| PA | O3A | PB | O2B | 115.0° | 60.0° |
| PA | O3A | PB | O3B | 19.9° | 180.0° |
| O3A | PA | O5' | C5' | 58.5° | 180.0° |
| O5' | PA | O2A | HPA2 | 54.8° | 60.0° |
| O5' | PA | O3A | PB | 65.2° | 180.0° |
| PA | O5' | C5' | C4' | 177.3° | 180.0° |
| PA | O5' | C5' | H5'2 | 52.1° | 60.0° |
| PA | O5' | C5' | H5'1 | 57.4° | 60.0° |
| O3A | PB | O1B | O2B | 114.7° | 120.0° |
| O3A | PB | O1B | O3B | 122.2° | 120.0° |
| O3A | PB | O2B | O3B | 138.5° | 120.0° |
| O3A | PB | O2B | HPB2 | 180.0° | 60.0° |
| O1B | PB | O2B | O3B | 120.1° | 120.0° |
| O1B | PB | O2B | HPB2 | 78.5° | 180.0° |
| O3B | PB | O2B | HPB2 | 41.6° | 60.0° |
| O5' | C5' | C4' | H5'2 | 125.2° | 120.0° |
| O5' | C5' | C4' | H5'1 | 125.2° | 119.9° |
| O5' | C5' | H5'2 | H5'1 | 119.3° | 120.0° |
| O5' | C5' | C4' | O4' | 77.8° | 61.4° |
| O5' | C5' | C4' | C3' | 42.4° | 176.9° |
| O5' | C5' | C4' | H4' | 160.6° | 60.8° |
| C4' | C5' | H5'2 | H5'1 | 119.4° | 120.0° |
| C5' | C4' | O4' | C3' | 124.5° | 119.1° |
| C5' | C4' | O4' | H4' | 117.0° | 122.2° |
| C5' | C4' | C3' | H4' | 116.7° | 122.3° |
| C5' | C4' | O4' | C1' | 124.0° | 159.5° |
| C5' | C4' | C3' | O3' | 139.4° | 98.5° |
| C5' | C4' | C3' | C2' | 102.3° | 142.7° |
| C5' | C4' | C3' | H3' | 21.2° | 24.1° |
| H5'2 | C5' | C4' | O4' | 157.0° | 178.6° |
| H5'2 | C5' | C4' | C3' | 82.8° | 63.1° |
| H5'2 | C5' | C4' | H4' | 35.4° | 59.2° |
| H5'1 | C5' | C4' | O4' | 47.4° | 58.5° |
| H5'1 | C5' | C4' | C3' | 167.6° | 57.0° |
| H5'1 | C5' | C4' | H4' | 74.1° | 179.3° |
| O4' | C4' | C3' | H4' | 121.6° | 118.7° |
| O4' | C4' | C3' | O3' | 98.9° | 142.6° |
| O4' | C4' | C3' | C2' | 19.4° | 23.8° |
| O4' | C4' | C3' | H3' | 142.9° | 94.9° |
| C4' | O4' | C1' | C2' | 19.5° | 40.4° |
| C4' | O4' | C1' | N1 | 147.5° | 159.3° |
| C4' | O4' | C1' | H1' | 97.6° | 78.4° |
| C3' | C4' | O4' | C1' | 0.4° | 40.3° |
| C4' | C3' | O3' | C2' | 112.9° | 114.8° |
| C4' | C3' | O3' | H3' | 123.1° | 122.6° |
| C4' | C3' | C2' | H3' | 122.5° | 118.7° |
| C4' | C3' | O3' | CR | 75.3° | 151.9° |
| C4' | C3' | C2' | C1' | 29.9° | 0.1° |
| C4' | C3' | C2' | H2'2 | 95.4° | 118.6° |
| C4' | C3' | C2' | H2'1 | 155.2° | 118.8° |
| H4' | C4' | O4' | C1' | 119.0° | 78.3° |
| H4' | C4' | C3' | O3' | 22.7° | 23.8° |
| H4' | C4' | C3' | C2' | 141.0° | 95.0° |
| H4' | C4' | C3' | H3' | 95.5° | 146.4° |
| O4' | C1' | C2' | C3' | 31.2° | 24.0° |
| O4' | C1' | C2' | N1 | 123.3° | 118.9° |
| O4' | C1' | C2' | H1' | 122.5° | 118.9° |
| O4' | C1' | C2' | H2'2 | 94.1° | 94.7° |
| O4' | C1' | C2' | H2'1 | 156.5° | 142.7° |
| O4' | C1' | N1 | H1' | 122.2° | 122.4° |
| O4' | C1' | N1 | C2 | 116.6° | 55.1° |
| O4' | C1' | N1 | C6 | 62.5° | 124.6° |
| O3' | C3' | C2' | H3' | 118.0° | 122.5° |
| C3' | O3' | CR | OR | 14.8° | 0.0° |
| C3' | O3' | CR | CHR | 167.8° | 180.0° |
| O3' | C3' | C2' | C1' | 89.5° | 118.7° |
| O3' | C3' | C2' | H2'2 | 145.2° | 122.6° |
| O3' | C3' | C2' | H2'1 | 35.8° | 0.1° |
| C2' | C3' | O3' | CR | 171.9° | 93.3° |
| C3' | C2' | C1' | H2'2 | 125.3° | 118.7° |
| C3' | C2' | C1' | H2'1 | 125.3° | 118.6° |
| C3' | C2' | H2'2 | H2'1 | 120.3° | 122.7° |
| C3' | C2' | C1' | N1 | 154.5° | 143.0° |
| C3' | C2' | C1' | H1' | 91.3° | 94.8° |
| H3' | C3' | O3' | CR | 47.8° | 29.3° |
| H3' | C3' | C2' | C1' | 152.4° | 118.8° |
| H3' | C3' | C2' | H2'2 | 27.2° | 0.1° |
| H3' | C3' | C2' | H2'1 | 82.3° | 122.6° |
| O3' | CR | OR | CHR | 177.4° | 179.9° |
| O3' | CR | CHR | HHR3 | 180.0° | 180.0° |
| O3' | CR | CHR | HHR2 | 54.7° | 60.0° |
| O3' | CR | CHR | HHR1 | 54.8° | 60.0° |
| OR | CR | CHR | HHR3 | 2.4° | 0.0° |
| OR | CR | CHR | HHR2 | 123.0° | 120.0° |
| OR | CR | CHR | HHR1 | 127.6° | 120.0° |
| CR | CHR | HHR3 | HHR2 | 125.3° | 120.0° |
| CR | CHR | HHR3 | HHR1 | 125.2° | 120.0° |
| CR | CHR | HHR2 | HHR1 | 115.2° | 120.0° |
| HHR3 | CHR | HHR2 | HHR1 | 115.2° | 120.0° |
| C1' | C2' | H2'2 | H2'1 | 120.3° | 122.6° |
| C2' | C1' | N1 | H1' | 116.2° | 122.2° |
| C2' | C1' | N1 | C2 | 121.8° | 60.3° |
| C2' | C1' | N1 | C6 | 59.1° | 120.0° |
| H2'2 | C2' | C1' | N1 | 29.2° | 24.2° |
| H2'2 | C2' | C1' | H1' | 143.4° | 146.4° |
| H2'1 | C2' | C1' | N1 | 80.2° | 98.4° |
| H2'1 | C2' | C1' | H1' | 34.0° | 23.8° |
| C1' | N1 | C2 | C6 | 179.1° | 179.7° |
| C1' | N1 | C2 | O2 | 0.7° | 0.3° |
| C1' | N1 | C2 | N3 | 178.5° | 179.8° |
| C1' | N1 | C6 | C5 | 178.7° | 179.9° |
| C1' | N1 | C6 | H6 | 1.3° | 0.1° |
| H1' | C1' | N1 | C2 | 5.6° | 177.5° |
| H1' | C1' | N1 | C6 | 175.3° | 2.2° |
| N1 | C2 | O2 | N3 | 179.1° | 179.5° |
| N1 | C2 | N3 | C4 | 0.3° | 0.5° |
| N1 | C2 | N3 | H3 | 179.8° | 179.7° |
| C2 | N1 | C6 | C5 | 0.3° | 0.3° |
| C2 | N1 | C6 | H6 | 179.6° | 179.7° |
| C6 | N1 | C2 | O2 | 179.8° | 180.0° |
| C6 | N1 | C2 | N3 | 0.6° | 0.5° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | C5M | 179.1° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| O2 | C2 | N3 | C4 | 179.5° | 180.0° |
| O2 | C2 | N3 | H3 | 0.6° | 0.2° |
| C2 | N3 | C4 | H3 | 179.9° | 179.8° |
| C2 | N3 | C4 | O4 | 179.8° | 179.7° |
| C2 | N3 | C4 | C5 | 0.3° | 0.2° |
| N3 | C4 | O4 | C5 | 179.9° | 179.9° |
| N3 | C4 | C5 | C5M | 178.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.6° | 0.0° |
| H3 | N3 | C4 | O4 | 0.3° | 0.1° |
| H3 | N3 | C4 | C5 | 179.6° | 180.0° |
| O4 | C4 | C5 | C5M | 1.1° | 0.0° |
| O4 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | C5 | C5M | C6 | 179.4° | 180.0° |
| C4 | C5 | C5M | H5M3 | 180.0° | 0.1° |
| C4 | C5 | C5M | H5M2 | 54.7° | 120.0° |
| C4 | C5 | C5M | H5M1 | 54.7° | 119.9° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C5M | H5M3 | H5M2 | 125.2° | 120.0° |
| C5 | C5M | H5M3 | H5M1 | 125.3° | 120.0° |
| C5 | C5M | H5M2 | H5M1 | 113.1° | 120.1° |
| C5M | C5 | C6 | H6 | 0.8° | 0.0° |
| C6 | C5 | C5M | H5M3 | 0.5° | 180.0° |
| C6 | C5 | C5M | H5M2 | 124.7° | 60.1° |
| C6 | C5 | C5M | H5M1 | 125.8° | 60.0° |
| H5M3 | C5M | H5M2 | H5M1 | 113.1° | 120.0° |
