TPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | P2 | sing | 1.61Å | 1.62Å | |
| P2 | O22 | sing | 1.61Å | 1.64Å | |
| P2 | O21 | doub | 1.48Å | 1.47Å | |
| P2 | O11 | sing | 1.61Å | 1.64Å | |
| O11 | P1 | sing | 1.61Å | 1.62Å | |
| P1 | O12 | sing | 1.61Å | 1.61Å | |
| P1 | O13 | doub | 1.48Å | 1.46Å | |
| P1 | O5G | sing | 1.61Å | 1.63Å | |
| O5G | C5B | sing | 1.43Å | 1.40Å | |
| C5B | C5A | sing | 1.53Å | 1.52Å | |
| C5A | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.34Å | 1.40Å | Aromatic |
| C4 | C4A | sing | 1.51Å | 1.53Å | |
| C4 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.38Å | Aromatic |
| N3 | C35 | sing | 1.46Å | 1.46Å | |
| C35 | C5' | sing | 1.51Å | 1.53Å | |
| C5' | C6' | sing | 1.38Å | 1.33Å | Aromatic |
| C5' | C4' | doub | 1.40Å | 1.46Å | Aromatic |
| C6' | N1' | doub | 1.33Å | 1.36Å | Aromatic |
| N1' | C2' | sing | 1.32Å | 1.41Å | Aromatic |
| C2' | C2A | sing | 1.51Å | 1.52Å | |
| C2' | N3' | doub | 1.32Å | 1.38Å | Aromatic |
| N3' | C4' | sing | 1.33Å | 1.31Å | Aromatic |
| C4' | N4' | sing | 1.39Å | 1.44Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C5B | H5B1 | sing | 1.09Å | 1.10Å | |
| C5B | H5B2 | sing | 1.09Å | 1.10Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| C4A | H4A1 | sing | 1.09Å | 1.10Å | |
| C4A | H4A2 | sing | 1.09Å | 1.10Å | |
| C4A | H4A3 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| N4' | H4'1 | sing | 0.97Å | 1.00Å | |
| N4' | H4'2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | P2 | O22 | 112.7° | 109.5° |
| O23 | P2 | O21 | 112.0° | 109.5° |
| O23 | P2 | O11 | 102.4° | 109.5° |
| P2 | O23 | H23 | 109.5° | 114.0° |
| O22 | P2 | O21 | 109.7° | 109.4° |
| O22 | P2 | O11 | 107.6° | 109.5° |
| P2 | O22 | H22 | 109.5° | 114.0° |
| O21 | P2 | O11 | 112.2° | 109.5° |
| P2 | O11 | P1 | 127.7° | 134.0° |
| O11 | P1 | O12 | 115.2° | 109.4° |
| O11 | P1 | O13 | 105.0° | 109.5° |
| O11 | P1 | O5G | 104.0° | 109.5° |
| O12 | P1 | O13 | 112.0° | 109.4° |
| O12 | P1 | O5G | 106.9° | 109.5° |
| P1 | O12 | H12 | 109.5° | 114.0° |
| O13 | P1 | O5G | 113.8° | 109.5° |
| P1 | O5G | C5B | 120.9° | 123.0° |
| O5G | C5B | C5A | 110.9° | 109.5° |
| O5G | C5B | H5B1 | 109.0° | 109.4° |
| O5G | C5B | H5B2 | 108.7° | 109.5° |
| C5B | C5A | C5 | 118.3° | 109.5° |
| C5A | C5B | H5B1 | 109.0° | 109.4° |
| C5A | C5B | H5B2 | 108.6° | 109.5° |
| C5B | C5A | H5A1 | 106.6° | 109.5° |
| C5B | C5A | H5A2 | 104.6° | 109.5° |
| C5A | C5 | C4 | 126.3° | 126.7° |
| C5A | C5 | N1 | 124.7° | 126.8° |
| C5 | C5A | H5A1 | 106.6° | 109.5° |
| C5 | C5A | H5A2 | 104.6° | 109.4° |
| C4 | C5 | N1 | 109.0° | 106.5° |
| C5 | C4 | C4A | 127.6° | 126.9° |
| C5 | C4 | N3 | 107.5° | 106.2° |
| C5 | N1 | N2 | 106.6° | 108.9° |
| C4A | C4 | N3 | 124.9° | 126.9° |
| C4 | C4A | H4A1 | 109.5° | 109.5° |
| C4 | C4A | H4A2 | 109.4° | 109.4° |
| C4 | C4A | H4A3 | 109.5° | 109.5° |
| C4 | N3 | N2 | 107.7° | 108.2° |
| C4 | N3 | C35 | 125.7° | 125.9° |
| N1 | N2 | N3 | 109.2° | 110.2° |
| N2 | N3 | C35 | 126.5° | 125.9° |
| N3 | C35 | C5' | 112.1° | 109.5° |
| N3 | C35 | H351 | 108.6° | 109.4° |
| N3 | C35 | H352 | 108.0° | 109.4° |
| C35 | C5' | C6' | 120.0° | 120.9° |
| C35 | C5' | C4' | 120.4° | 120.8° |
| C5' | C35 | H351 | 108.6° | 109.5° |
| C5' | C35 | H352 | 108.0° | 109.5° |
| C6' | C5' | C4' | 119.6° | 118.3° |
| C5' | C6' | N1' | 120.2° | 119.2° |
| C5' | C6' | H6' | 119.9° | 120.3° |
| C5' | C4' | N3' | 120.1° | 119.0° |
| C5' | C4' | N4' | 120.0° | 120.6° |
| C6' | N1' | C2' | 119.8° | 121.0° |
| N1' | C6' | H6' | 119.9° | 120.5° |
| N1' | C2' | C2A | 120.1° | 119.1° |
| N1' | C2' | N3' | 120.0° | 121.9° |
| C2A | C2' | N3' | 119.8° | 119.1° |
| C2' | C2A | H2A1 | 109.5° | 109.4° |
| C2' | C2A | H2A2 | 109.5° | 109.5° |
| C2' | C2A | H2A3 | 109.4° | 109.5° |
| C2' | N3' | C4' | 120.2° | 120.6° |
| N3' | C4' | N4' | 119.9° | 120.5° |
| C4' | N4' | H4'1 | 109.5° | 119.9° |
| C4' | N4' | H4'2 | 109.5° | 120.0° |
| H5B1 | C5B | H5B2 | 110.6° | 109.5° |
| H5A1 | C5A | H5A2 | 116.7° | 109.5° |
| H4A1 | C4A | H4A2 | 109.5° | 109.4° |
| H4A1 | C4A | H4A3 | 109.4° | 109.6° |
| H4A2 | C4A | H4A3 | 109.5° | 109.5° |
| H351 | C35 | H352 | 111.5° | 109.5° |
| H2A1 | C2A | H2A2 | 109.5° | 109.5° |
| H2A1 | C2A | H2A3 | 109.5° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.5° |
| H4'1 | N4' | H4'2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | P2 | O22 | O21 | 125.4° | 120.0° |
| O23 | P2 | O22 | O11 | 112.2° | 120.0° |
| O23 | P2 | O21 | O11 | 114.6° | 120.0° |
| O23 | P2 | O11 | P1 | 126.1° | 160.0° |
| O23 | P2 | O22 | H22 | 80.0° | 60.0° |
| O22 | P2 | O21 | O11 | 119.6° | 120.0° |
| O22 | P2 | O11 | P1 | 115.0° | 80.0° |
| O22 | P2 | O23 | H23 | 45.2° | 60.0° |
| O21 | P2 | O11 | P1 | 5.8° | 40.0° |
| O21 | P2 | O23 | H23 | 169.4° | 60.0° |
| O21 | P2 | O22 | H22 | 45.4° | 180.0° |
| P2 | O11 | P1 | O12 | 35.3° | 80.0° |
| P2 | O11 | P1 | O13 | 158.9° | 40.0° |
| P2 | O11 | P1 | O5G | 81.4° | 160.0° |
| O11 | P2 | O23 | H23 | 70.2° | 180.0° |
| O11 | P2 | O22 | H22 | 167.8° | 60.0° |
| O11 | P1 | O12 | O13 | 119.8° | 120.0° |
| O11 | P1 | O12 | O5G | 114.9° | 120.0° |
| O11 | P1 | O13 | O5G | 113.0° | 120.0° |
| O11 | P1 | O5G | C5B | 72.2° | 175.0° |
| O11 | P1 | O12 | H12 | 53.2° | 60.0° |
| O12 | P1 | O13 | O5G | 121.3° | 120.0° |
| O12 | P1 | O5G | C5B | 165.5° | 65.0° |
| O13 | P1 | O5G | C5B | 41.4° | 55.0° |
| O13 | P1 | O12 | H12 | 66.6° | 180.0° |
| P1 | O5G | C5B | C5A | 170.3° | 180.0° |
| O5G | P1 | O12 | H12 | 168.2° | 60.0° |
| P1 | O5G | C5B | H5B1 | 50.3° | 60.0° |
| P1 | O5G | C5B | H5B2 | 70.3° | 60.0° |
| O5G | C5B | C5A | H5B1 | 120.0° | 120.0° |
| O5G | C5B | C5A | H5B2 | 119.4° | 120.0° |
| O5G | C5B | C5A | C5 | 174.8° | 180.0° |
| O5G | C5B | H5B1 | H5B2 | 119.4° | 120.0° |
| O5G | C5B | C5A | H5A1 | 54.8° | 60.0° |
| O5G | C5B | C5A | H5A2 | 69.4° | 60.0° |
| C5B | C5A | C5 | H5A1 | 120.0° | 120.0° |
| C5B | C5A | C5 | H5A2 | 115.8° | 120.0° |
| C5B | C5A | C5 | C4 | 124.7° | 90.0° |
| C5B | C5A | C5 | N1 | 56.5° | 90.3° |
| C5A | C5B | H5B1 | H5B2 | 119.4° | 120.0° |
| C5B | C5A | H5A1 | H5A2 | 116.4° | 120.0° |
| C5A | C5 | C4 | N1 | 179.0° | 179.8° |
| C5A | C5 | C4 | C4A | 1.4° | 0.1° |
| C5A | C5 | C4 | N3 | 179.4° | 180.0° |
| C5A | C5 | N1 | N2 | 178.6° | 180.0° |
| C5 | C5A | C5B | H5B1 | 65.2° | 60.0° |
| C5 | C5A | C5B | H5B2 | 55.4° | 60.0° |
| C5 | C5A | H5A1 | H5A2 | 116.3° | 119.9° |
| C5 | C4 | C4A | N3 | 179.1° | 179.9° |
| C4 | C5 | N1 | N2 | 0.4° | 0.2° |
| C5 | C4 | N3 | N2 | 1.1° | 0.1° |
| C5 | C4 | N3 | C35 | 178.3° | 180.0° |
| C4 | C5 | C5A | H5A1 | 4.7° | 30.1° |
| C4 | C5 | C5A | H5A2 | 119.5° | 150.0° |
| C5 | C4 | C4A | H4A1 | 15.0° | 90.0° |
| C5 | C4 | C4A | H4A2 | 105.1° | 150.1° |
| C5 | C4 | C4A | H4A3 | 134.9° | 30.1° |
| N1 | C5 | C4 | C4A | 179.6° | 179.7° |
| N1 | C5 | C4 | N3 | 0.4° | 0.2° |
| C5 | N1 | N2 | N3 | 1.1° | 0.2° |
| N1 | C5 | C5A | H5A1 | 176.5° | 149.7° |
| N1 | C5 | C5A | H5A2 | 59.3° | 29.7° |
| C4A | C4 | N3 | N2 | 179.7° | 179.8° |
| C4A | C4 | N3 | C35 | 2.5° | 0.0° |
| C4 | C4A | H4A1 | H4A2 | 120.0° | 119.9° |
| C4 | C4A | H4A1 | H4A3 | 120.0° | 120.0° |
| C4 | C4A | H4A2 | H4A3 | 120.0° | 120.0° |
| C4 | N3 | N2 | N1 | 1.4° | 0.0° |
| C4 | N3 | N2 | C35 | 177.2° | 179.8° |
| C4 | N3 | C35 | C5' | 89.2° | 90.0° |
| N3 | C4 | C4A | H4A1 | 164.1° | 89.9° |
| N3 | C4 | C4A | H4A2 | 75.8° | 30.0° |
| N3 | C4 | C4A | H4A3 | 44.2° | 150.0° |
| C4 | N3 | C35 | H351 | 30.8° | 150.0° |
| C4 | N3 | C35 | H352 | 151.9° | 30.0° |
| N1 | N2 | N3 | C35 | 178.6° | 179.8° |
| N2 | N3 | C35 | C5' | 94.1° | 89.8° |
| N2 | N3 | C35 | H351 | 145.9° | 30.2° |
| N2 | N3 | C35 | H352 | 24.8° | 150.1° |
| N3 | C35 | C5' | H351 | 120.0° | 120.0° |
| N3 | C35 | C5' | H352 | 118.9° | 120.0° |
| N3 | C35 | C5' | C6' | 116.0° | 95.0° |
| N3 | C35 | C5' | C4' | 63.4° | 84.8° |
| N3 | C35 | H351 | H352 | 118.9° | 119.9° |
| C35 | C5' | C6' | C4' | 179.4° | 179.8° |
| C35 | C5' | C6' | N1' | 180.0° | 180.0° |
| C35 | C5' | C4' | N3' | 179.6° | 179.7° |
| C35 | C5' | C4' | N4' | 1.8° | 0.0° |
| C5' | C35 | H351 | H352 | 118.9° | 120.1° |
| C35 | C5' | C6' | H6' | 0.0° | 0.0° |
| C5' | C6' | N1' | H6' | 180.0° | 180.0° |
| C5' | C6' | N1' | C2' | 0.8° | 0.0° |
| C6' | C5' | C4' | N3' | 0.2° | 0.5° |
| C6' | C5' | C4' | N4' | 178.8° | 179.7° |
| C6' | C5' | C35 | H351 | 4.0° | 145.0° |
| C6' | C5' | C35 | H352 | 125.1° | 24.9° |
| C4' | C5' | C6' | N1' | 0.6° | 0.2° |
| C5' | C4' | N3' | C2' | 0.1° | 0.6° |
| C5' | C4' | N3' | N4' | 178.6° | 179.7° |
| C4' | C5' | C35 | H351 | 176.6° | 35.2° |
| C4' | C5' | C35 | H352 | 55.5° | 155.3° |
| C4' | C5' | C6' | H6' | 179.4° | 179.8° |
| C5' | C4' | N4' | H4'1 | 97.7° | 0.0° |
| C5' | C4' | N4' | H4'2 | 22.3° | 180.0° |
| C6' | N1' | C2' | C2A | 178.6° | 180.0° |
| C6' | N1' | C2' | N3' | 0.7° | 0.0° |
| N1' | C2' | C2A | N3' | 179.2° | 179.9° |
| N1' | C2' | N3' | C4' | 0.3° | 0.3° |
| C2' | N1' | C6' | H6' | 179.2° | 180.0° |
| N1' | C2' | C2A | H2A1 | 122.8° | 90.0° |
| N1' | C2' | C2A | H2A2 | 117.2° | 150.0° |
| N1' | C2' | C2A | H2A3 | 2.7° | 29.9° |
| C2A | C2' | N3' | C4' | 179.0° | 179.7° |
| C2' | C2A | H2A1 | H2A2 | 120.0° | 120.0° |
| C2' | C2A | H2A1 | H2A3 | 120.0° | 120.0° |
| C2' | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| C2' | N3' | C4' | N4' | 178.6° | 179.7° |
| N3' | C2' | C2A | H2A1 | 58.0° | 90.0° |
| N3' | C2' | C2A | H2A2 | 62.0° | 29.9° |
| N3' | C2' | C2A | H2A3 | 178.0° | 150.0° |
| N3' | C4' | N4' | H4'1 | 80.8° | 179.7° |
| N3' | C4' | N4' | H4'2 | 159.2° | 0.2° |
| C4' | N4' | H4'1 | H4'2 | 120.0° | 179.9° |
| H5B1 | C5B | C5A | H5A1 | 174.8° | 180.0° |
| H5B1 | C5B | C5A | H5A2 | 50.6° | 60.0° |
| H5B2 | C5B | C5A | H5A1 | 64.6° | 60.0° |
| H5B2 | C5B | C5A | H5A2 | 171.2° | 180.0° |
| H4A1 | C4A | H4A2 | H4A3 | 120.0° | 120.1° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
