TPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| S1 | C5 | sing | 1.70Å | 1.73Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | C4A | sing | 1.48Å | 1.51Å | |
| C5 | C5A | sing | 1.50Å | 1.51Å | |
| C5A | C5B | sing | 1.53Å | 1.53Å | |
| C5B | O5G | sing | 1.42Å | 1.41Å | |
| O5G | P1 | sing | 1.62Å | 1.61Å | |
| P1 | O11 | sing | 1.62Å | 1.62Å | |
| P1 | O12 | sing | 1.62Å | 1.51Å | |
| P1 | O13 | doub | 1.50Å | 1.50Å | |
| O11 | P2 | sing | 1.62Å | 1.61Å | |
| P2 | O21 | sing | 1.62Å | 1.51Å | |
| P2 | O22 | doub | 1.50Å | 1.50Å | |
| P2 | O23 | sing | 1.62Å | 1.51Å | |
| C2A | C2' | sing | 1.49Å | 1.49Å | |
| N1' | C2' | sing | 1.35Å | 1.37Å | Aromatic |
| C2' | N3' | doub | 1.35Å | 1.38Å | Aromatic |
| N3' | C4' | sing | 1.35Å | 1.39Å | Aromatic |
| C4' | N4' | sing | 1.42Å | 1.35Å | |
| C35 | C5' | sing | 1.52Å | 1.52Å | |
| C4' | C5' | doub | 1.36Å | 1.39Å | Aromatic |
| N1' | C6' | doub | 1.35Å | 1.38Å | Aromatic |
| C5' | C6' | sing | 1.36Å | 1.39Å | Aromatic |
| C35 | C3 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.43Å | 1.36Å | Aromatic |
| C2A | H2A1 | sing | 1.10Å | 1.12Å | |
| C2A | H2A2 | sing | 1.10Å | 1.11Å | |
| C2A | H2A3 | sing | 1.10Å | 1.11Å | |
| C35 | H351 | sing | 1.11Å | 1.12Å | |
| C35 | H352 | sing | 1.11Å | 1.12Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C5A | H5A1 | sing | 1.10Å | 1.11Å | |
| C5A | H5A2 | sing | 1.10Å | 1.12Å | |
| C4A | H4A1 | sing | 1.10Å | 1.12Å | |
| C4A | H4A2 | sing | 1.10Å | 1.12Å | |
| C4A | H4A3 | sing | 1.10Å | 1.11Å | |
| C5B | H5B1 | sing | 1.09Å | 1.12Å | |
| C5B | H5B2 | sing | 1.10Å | 1.11Å | |
| O12 | H12 | sing | 0.98Å | 0.95Å | |
| O21 | H21 | sing | 0.98Å | 0.95Å | |
| O23 | H23 | sing | 0.98Å | 0.95Å | |
| C6' | H6' | sing | 1.09Å | 1.10Å | |
| N4' | H4'1 | sing | 1.00Å | 1.02Å | |
| N4' | H4'2 | sing | 1.00Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 89.1° | 91.1° |
| S1 | C2 | C3 | 112.7° | 112.1° |
| S1 | C2 | H2 | 133.5° | 120.1° |
| S1 | C5 | C4 | 112.7° | 113.4° |
| S1 | C5 | C5A | 117.4° | 118.4° |
| C5 | C4 | C4A | 123.0° | 124.6° |
| C4 | C5 | C5A | 129.8° | 128.2° |
| C5 | C4 | C3 | 112.2° | 111.4° |
| C4A | C4 | C3 | 124.8° | 124.0° |
| C4 | C4A | H4A1 | 106.8° | 110.8° |
| C4 | C4A | H4A2 | 106.8° | 111.7° |
| C4 | C4A | H4A3 | 124.8° | 111.7° |
| C5 | C5A | C5B | 115.8° | 112.8° |
| C5 | C5A | H5A1 | 109.9° | 109.5° |
| C5 | C5A | H5A2 | 109.9° | 109.0° |
| C5A | C5B | O5G | 108.4° | 109.8° |
| C5B | C5A | H5A1 | 109.9° | 109.6° |
| C5B | C5A | H5A2 | 109.9° | 109.0° |
| C5A | C5B | H5B1 | 112.6° | 109.8° |
| C5A | C5B | H5B2 | 112.6° | 111.8° |
| C5B | O5G | P1 | 121.0° | 120.0° |
| O5G | C5B | H5B1 | 112.6° | 107.9° |
| O5G | C5B | H5B2 | 112.6° | 108.8° |
| O5G | P1 | O11 | 104.0° | 104.6° |
| O5G | P1 | O12 | 113.4° | 104.4° |
| O5G | P1 | O13 | 107.4° | 114.8° |
| O11 | P1 | O12 | 106.7° | 103.2° |
| O11 | P1 | O13 | 112.9° | 114.2° |
| P1 | O11 | P2 | 126.5° | 131.0° |
| O12 | P1 | O13 | 112.2° | 114.4° |
| P1 | O12 | H12 | 113.4° | 118.9° |
| O11 | P2 | O21 | 108.2° | 103.1° |
| O11 | P2 | O22 | 110.3° | 114.6° |
| O11 | P2 | O23 | 109.0° | 103.4° |
| O21 | P2 | O22 | 111.2° | 115.2° |
| O21 | P2 | O23 | 107.6° | 103.6° |
| P2 | O21 | H21 | 108.2° | 119.0° |
| O22 | P2 | O23 | 110.5° | 115.3° |
| P2 | O23 | H23 | 109.0° | 119.0° |
| C2A | C2' | N1' | 120.1° | 116.5° |
| C2A | C2' | N3' | 120.1° | 116.5° |
| C2' | C2A | H2A1 | 108.4° | 110.5° |
| C2' | C2A | H2A2 | 108.4° | 111.3° |
| C2' | C2A | H2A3 | 120.1° | 111.3° |
| N1' | C2' | N3' | 119.8° | 127.0° |
| C2' | N1' | C6' | 119.9° | 115.0° |
| C2' | N3' | C4' | 121.3° | 114.9° |
| N3' | C4' | N4' | 120.1° | 118.1° |
| N3' | C4' | C5' | 118.9° | 122.6° |
| N4' | C4' | C5' | 120.9° | 119.3° |
| C4' | N4' | H4'1 | 108.1° | 118.9° |
| C4' | N4' | H4'2 | 121.0° | 118.9° |
| C35 | C5' | C4' | 120.9° | 122.4° |
| C35 | C5' | C6' | 119.6° | 119.6° |
| C5' | C35 | C3 | 111.4° | 114.2° |
| C5' | C35 | H351 | 111.5° | 108.5° |
| C5' | C35 | H352 | 111.5° | 108.4° |
| C4' | C5' | C6' | 119.5° | 118.0° |
| N1' | C6' | C5' | 120.6° | 122.6° |
| N1' | C6' | H6' | 119.2° | 114.8° |
| C5' | C6' | H6' | 120.2° | 122.7° |
| C35 | C3 | C2 | 122.1° | 123.5° |
| C35 | C3 | C4 | 124.7° | 124.5° |
| C3 | C35 | H351 | 111.5° | 110.9° |
| C3 | C35 | H352 | 111.5° | 110.9° |
| C2 | C3 | C4 | 113.2° | 112.0° |
| C3 | C2 | H2 | 113.7° | 127.9° |
| H2A1 | C2A | H2A2 | 101.5° | 108.4° |
| H2A1 | C2A | H2A3 | 108.4° | 108.4° |
| H2A2 | C2A | H2A3 | 108.4° | 106.8° |
| H351 | C35 | H352 | 98.9° | 103.3° |
| H5A1 | C5A | H5A2 | 100.3° | 106.6° |
| H4A1 | C4A | H4A2 | 102.8° | 108.1° |
| H4A1 | C4A | H4A3 | 106.8° | 108.1° |
| H4A2 | C4A | H4A3 | 106.8° | 106.4° |
| H5B1 | C5B | H5B2 | 97.8° | 108.8° |
| H4'1 | N4' | H4'2 | 108.1° | 121.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | S1 | C5 | C4 | 0.1° | 0.1° |
| C2 | S1 | C5 | C5A | 178.4° | 180.0° |
| S1 | C2 | C3 | C35 | 179.7° | 180.0° |
| S1 | C2 | C3 | H2 | 180.0° | 179.9° |
| S1 | C2 | C3 | C4 | 0.1° | 0.1° |
| S1 | C5 | C4 | C5A | 178.1° | 180.0° |
| S1 | C5 | C4 | C4A | 179.8° | 180.0° |
| S1 | C5 | C5A | C5B | 34.8° | 90.0° |
| C5 | S1 | C2 | C3 | 0.0° | 0.1° |
| S1 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | S1 | C2 | H2 | 180.0° | 180.0° |
| S1 | C5 | C5A | H5A1 | 90.5° | 32.4° |
| S1 | C5 | C5A | H5A2 | 160.0° | 148.7° |
| C5 | C4 | C4A | C3 | 180.0° | 180.0° |
| C4 | C5 | C5A | C5B | 147.2° | 90.0° |
| C5 | C4 | C3 | C35 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C5A | H5A1 | 87.6° | 147.6° |
| C4 | C5 | C5A | H5A2 | 21.9° | 31.3° |
| C5 | C4 | C4A | H4A1 | 125.3° | 151.7° |
| C5 | C4 | C4A | H4A2 | 125.2° | 87.8° |
| C5 | C4 | C4A | H4A3 | 0.0° | 31.2° |
| C4A | C4 | C5 | C5A | 1.7° | 0.0° |
| C4A | C4 | C3 | C35 | 0.3° | 0.0° |
| C4A | C4 | C3 | C2 | 179.8° | 180.0° |
| C4 | C4A | H4A1 | H4A2 | 112.2° | 122.6° |
| C4 | C4A | H4A1 | H4A3 | 135.6° | 122.6° |
| C4 | C4A | H4A2 | H4A3 | 135.6° | 122.1° |
| C5 | C5A | C5B | H5A1 | 125.2° | 122.3° |
| C5 | C5A | C5B | H5A2 | 125.3° | 121.3° |
| C5 | C5A | C5B | O5G | 173.7° | 61.6° |
| C5A | C5 | C4 | C3 | 178.3° | 180.0° |
| C5 | C5A | H5A1 | H5A2 | 115.8° | 117.8° |
| C5 | C5A | C5B | H5B1 | 48.4° | 180.0° |
| C5 | C5A | C5B | H5B2 | 61.1° | 59.2° |
| C5A | C5B | O5G | H5B1 | 125.3° | 119.5° |
| C5A | C5B | O5G | H5B2 | 125.3° | 122.6° |
| C5A | C5B | O5G | P1 | 98.1° | 180.0° |
| C5B | C5A | H5A1 | H5A2 | 115.7° | 117.9° |
| C5A | C5B | H5B1 | H5B2 | 118.5° | 122.6° |
| C5B | O5G | P1 | O11 | 66.0° | 54.1° |
| C5B | O5G | P1 | O12 | 49.6° | 54.0° |
| C5B | O5G | P1 | O13 | 174.2° | 180.0° |
| O5G | C5B | C5A | H5A1 | 61.1° | 60.7° |
| O5G | C5B | C5A | H5A2 | 48.4° | 177.1° |
| O5G | C5B | H5B1 | H5B2 | 118.5° | 117.8° |
| O5G | P1 | O11 | O12 | 120.2° | 109.0° |
| O5G | P1 | O11 | O13 | 116.1° | 126.2° |
| O5G | P1 | O12 | O13 | 121.9° | 126.2° |
| O5G | P1 | O11 | P2 | 88.3° | 66.3° |
| P1 | O5G | C5B | H5B1 | 136.6° | 60.5° |
| P1 | O5G | C5B | H5B2 | 27.2° | 57.3° |
| O5G | P1 | O12 | H12 | 180.0° | 80.2° |
| O11 | P1 | O12 | O13 | 124.1° | 124.7° |
| P1 | O11 | P2 | O21 | 122.7° | 173.9° |
| P1 | O11 | P2 | O22 | 0.9° | 60.1° |
| P1 | O11 | P2 | O23 | 120.5° | 66.3° |
| O11 | P1 | O12 | H12 | 66.1° | 170.7° |
| O12 | P1 | O11 | P2 | 151.5° | 175.3° |
| O13 | P1 | O11 | P2 | 27.8° | 59.9° |
| O13 | P1 | O12 | H12 | 58.0° | 46.0° |
| O11 | P2 | O21 | O22 | 121.2° | 125.6° |
| O11 | P2 | O21 | O23 | 117.6° | 107.5° |
| O11 | P2 | O22 | O23 | 120.6° | 119.9° |
| O11 | P2 | O21 | H21 | 180.0° | 174.1° |
| O11 | P2 | O23 | H23 | 180.0° | 174.8° |
| O21 | P2 | O22 | O23 | 119.5° | 120.6° |
| O21 | P2 | O23 | H23 | 62.9° | 77.9° |
| O22 | P2 | O21 | H21 | 58.7° | 48.4° |
| O22 | P2 | O23 | H23 | 58.7° | 48.9° |
| O23 | P2 | O21 | H21 | 62.4° | 78.4° |
| C2A | C2' | N1' | N3' | 179.6° | 180.0° |
| C2A | C2' | N3' | C4' | 179.6° | 180.0° |
| C2A | C2' | N1' | C6' | 179.7° | 179.9° |
| C2' | C2A | H2A1 | H2A2 | 114.0° | 122.2° |
| C2' | C2A | H2A1 | H2A3 | 131.9° | 122.2° |
| C2' | C2A | H2A2 | H2A3 | 131.9° | 121.6° |
| N1' | C2' | N3' | C4' | 0.8° | 0.0° |
| C2' | N1' | C6' | C5' | 0.5° | 0.0° |
| N1' | C2' | C2A | H2A1 | 54.7° | 179.9° |
| N1' | C2' | C2A | H2A2 | 54.7° | 59.3° |
| N1' | C2' | C2A | H2A3 | 180.0° | 59.6° |
| C2' | N1' | C6' | H6' | 179.5° | 180.0° |
| C2' | N3' | C4' | N4' | 179.8° | 179.9° |
| C2' | N3' | C4' | C5' | 0.7° | 0.0° |
| N3' | C2' | N1' | C6' | 0.6° | 0.0° |
| N3' | C2' | C2A | H2A1 | 125.7° | 0.1° |
| N3' | C2' | C2A | H2A2 | 124.9° | 120.6° |
| N3' | C2' | C2A | H2A3 | 0.4° | 120.4° |
| N3' | C4' | N4' | C5' | 179.5° | 179.9° |
| N3' | C4' | C5' | C35 | 179.6° | 180.0° |
| N3' | C4' | C5' | C6' | 0.5° | 0.1° |
| N3' | C4' | N4' | H4'1 | 124.8° | 29.6° |
| N3' | C4' | N4' | H4'2 | 0.5° | 156.6° |
| N4' | C4' | C5' | C35 | 0.0° | 0.1° |
| N4' | C4' | C5' | C6' | 179.9° | 180.0° |
| C4' | N4' | H4'1 | H4'2 | 132.6° | 173.6° |
| C35 | C5' | C4' | C6' | 179.9° | 180.0° |
| C35 | C5' | C6' | N1' | 179.6° | 180.0° |
| C5' | C35 | C3 | H351 | 125.3° | 123.0° |
| C5' | C35 | C3 | H352 | 125.2° | 122.9° |
| C5' | C35 | C3 | C2 | 108.9° | 90.1° |
| C5' | C35 | C3 | C4 | 71.2° | 89.9° |
| C5' | C35 | H351 | H352 | 117.4° | 114.9° |
| C35 | C5' | C6' | H6' | 0.4° | 0.1° |
| C4' | C5' | C6' | N1' | 0.5° | 0.0° |
| C4' | C5' | C35 | C3 | 71.4° | 90.0° |
| C4' | C5' | C35 | H351 | 163.3° | 34.3° |
| C4' | C5' | C35 | H352 | 53.8° | 145.8° |
| C4' | C5' | C6' | H6' | 179.5° | 179.9° |
| C5' | C4' | N4' | H4'1 | 54.7° | 150.3° |
| C5' | C4' | N4' | H4'2 | 180.0° | 23.5° |
| N1' | C6' | C5' | H6' | 180.0° | 179.9° |
| C6' | C5' | C35 | C3 | 108.7° | 90.0° |
| C6' | C5' | C35 | H351 | 16.6° | 145.7° |
| C6' | C5' | C35 | H352 | 126.1° | 34.2° |
| C35 | C3 | C2 | C4 | 179.9° | 180.0° |
| C3 | C35 | H351 | H352 | 117.4° | 118.9° |
| C35 | C3 | C2 | H2 | 0.3° | 0.1° |
| C2 | C3 | C35 | H351 | 125.8° | 32.9° |
| C2 | C3 | C35 | H352 | 16.3° | 147.1° |
| C4 | C3 | C35 | H351 | 54.0° | 147.1° |
| C4 | C3 | C35 | H352 | 163.5° | 32.9° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C4A | H4A1 | 54.7° | 28.2° |
| C3 | C4 | C4A | H4A2 | 54.7° | 92.3° |
| C3 | C4 | C4A | H4A3 | 180.0° | 148.8° |
| H2A1 | C2A | H2A2 | H2A3 | 114.1° | 116.7° |
| H5A1 | C5A | C5B | H5B1 | 173.6° | 57.7° |
| H5A1 | C5A | C5B | H5B2 | 64.2° | 178.5° |
| H5A2 | C5A | C5B | H5B1 | 76.9° | 58.7° |
| H5A2 | C5A | C5B | H5B2 | 173.7° | 62.1° |
| H4A1 | C4A | H4A2 | H4A3 | 112.2° | 115.9° |
