BTP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.31Å | |
| C1 | O2 | sing | 1.34Å | 1.28Å | |
| C1 | C2 | sing | 1.51Å | 1.62Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.42Å | |
| C2 | C' | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C1' | sing | 1.51Å | 1.49Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C1' | C2' | doub | 1.38Å | 1.42Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.34Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.38Å | 1.46Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.38Å | 1.33Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.42Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C' | S' | sing | 1.81Å | 1.77Å | |
| C' | H'1 | sing | 1.09Å | 1.11Å | |
| C' | H'2 | sing | 1.09Å | 1.12Å | |
| S' | HS' | sing | 1.35Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 119.8° | 119.9° |
| O1 | C1 | C2 | 128.4° | 120.0° |
| O2 | C1 | C2 | 111.8° | 120.0° |
| C1 | O2 | HO2 | 119.8° | 120.0° |
| C1 | C2 | C3 | 109.0° | 109.5° |
| C1 | C2 | C' | 118.3° | 109.5° |
| C1 | C2 | H2 | 103.0° | 109.4° |
| C3 | C2 | C' | 107.9° | 109.5° |
| C3 | C2 | H2 | 114.4° | 109.5° |
| C2 | C3 | C1' | 98.6° | 109.5° |
| C2 | C3 | H31 | 116.4° | 109.4° |
| C2 | C3 | H32 | 116.4° | 109.5° |
| C' | C2 | H2 | 104.4° | 109.4° |
| C2 | C' | S' | 122.0° | 109.5° |
| C2 | C' | H'1 | 107.7° | 109.5° |
| C2 | C' | H'2 | 107.7° | 109.4° |
| C1' | C3 | H31 | 116.4° | 109.5° |
| C1' | C3 | H32 | 116.3° | 109.5° |
| C3 | C1' | C2' | 116.4° | 120.0° |
| C3 | C1' | C6' | 118.0° | 120.0° |
| H31 | C3 | H32 | 94.0° | 109.5° |
| C2' | C1' | C6' | 125.7° | 119.9° |
| C1' | C2' | C3' | 119.1° | 120.0° |
| C1' | C2' | H2' | 123.2° | 120.0° |
| C1' | C6' | C5' | 112.6° | 120.1° |
| C1' | C6' | H6' | 122.3° | 120.0° |
| C3' | C2' | H2' | 117.7° | 120.0° |
| C2' | C3' | C4' | 116.7° | 120.0° |
| C2' | C3' | H3' | 118.0° | 120.0° |
| C4' | C3' | H3' | 125.3° | 120.0° |
| C3' | C4' | C5' | 121.0° | 120.0° |
| C3' | C4' | H4' | 123.9° | 120.0° |
| C5' | C4' | H4' | 115.1° | 120.0° |
| C4' | C5' | C6' | 123.6° | 120.0° |
| C4' | C5' | H5' | 114.8° | 120.0° |
| C6' | C5' | H5' | 121.6° | 120.0° |
| C5' | C6' | H6' | 125.1° | 120.0° |
| S' | C' | H'1 | 107.8° | 109.5° |
| S' | C' | H'2 | 107.8° | 109.4° |
| C' | S' | HS' | 122.0° | 100.0° |
| H'1 | C' | H'2 | 102.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.5° | 180.0° |
| O1 | C1 | O2 | HO2 | 180.0° | 0.1° |
| O1 | C1 | C2 | C3 | 125.8° | 60.5° |
| O1 | C1 | C2 | C' | 110.6° | 59.6° |
| O1 | C1 | C2 | H2 | 3.8° | 179.5° |
| O2 | C1 | C2 | C3 | 53.7° | 119.5° |
| O2 | C1 | C2 | C' | 69.9° | 120.4° |
| O2 | C1 | C2 | H2 | 175.6° | 0.5° |
| C2 | C1 | O2 | HO2 | 0.5° | 180.0° |
| C1 | C2 | C3 | C' | 129.6° | 120.0° |
| C1 | C2 | C3 | H2 | 114.7° | 119.9° |
| C1 | C2 | C' | H2 | 113.7° | 119.9° |
| C1 | C2 | C3 | C1' | 66.7° | 65.7° |
| C1 | C2 | C3 | H31 | 168.0° | 174.3° |
| C1 | C2 | C3 | H32 | 58.5° | 54.3° |
| C1 | C2 | C' | S' | 76.3° | 174.4° |
| C1 | C2 | C' | H'1 | 49.0° | 54.3° |
| C1 | C2 | C' | H'2 | 158.5° | 65.7° |
| C3 | C2 | C' | H2 | 122.1° | 120.1° |
| C2 | C3 | C1' | H31 | 125.3° | 119.9° |
| C2 | C3 | C1' | H32 | 125.3° | 120.1° |
| C2 | C3 | H31 | H32 | 122.2° | 120.0° |
| C2 | C3 | C1' | C2' | 34.6° | 85.9° |
| C2 | C3 | C1' | C6' | 144.4° | 94.5° |
| C3 | C2 | C' | S' | 159.5° | 65.6° |
| C3 | C2 | C' | H'1 | 75.2° | 174.3° |
| C3 | C2 | C' | H'2 | 34.2° | 54.4° |
| C' | C2 | C3 | C1' | 163.7° | 174.2° |
| C' | C2 | C3 | H31 | 38.4° | 54.3° |
| C' | C2 | C3 | H32 | 71.1° | 65.7° |
| C2 | C' | S' | H'1 | 125.2° | 120.1° |
| C2 | C' | S' | H'2 | 125.2° | 119.9° |
| C2 | C' | H'1 | H'2 | 113.3° | 120.0° |
| C2 | C' | S' | HS' | 180.0° | 180.0° |
| H2 | C2 | C3 | C1' | 48.0° | 54.2° |
| H2 | C2 | C3 | H31 | 77.2° | 65.7° |
| H2 | C2 | C3 | H32 | 173.2° | 174.3° |
| H2 | C2 | C' | S' | 37.4° | 54.5° |
| H2 | C2 | C' | H'1 | 162.7° | 65.6° |
| H2 | C2 | C' | H'2 | 87.8° | 174.4° |
| C1' | C3 | H31 | H32 | 122.1° | 120.0° |
| C3 | C1' | C2' | C6' | 179.0° | 179.6° |
| C3 | C1' | C2' | C3' | 172.9° | 180.0° |
| C3 | C1' | C2' | H2' | 7.1° | 0.1° |
| C3 | C1' | C6' | C5' | 171.6° | 179.8° |
| C3 | C1' | C6' | H6' | 8.4° | 0.3° |
| H31 | C3 | C1' | C2' | 90.7° | 34.1° |
| H31 | C3 | C1' | C6' | 90.3° | 145.6° |
| H32 | C3 | C1' | C2' | 159.9° | 154.1° |
| H32 | C3 | C1' | C6' | 19.2° | 25.6° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 3.7° | 0.1° |
| C1' | C2' | C3' | H3' | 176.3° | 179.9° |
| C2' | C1' | C6' | C5' | 7.3° | 0.6° |
| C2' | C1' | C6' | H6' | 172.7° | 179.9° |
| C6' | C1' | C2' | C3' | 6.1° | 0.4° |
| C6' | C1' | C2' | H2' | 173.9° | 179.7° |
| C1' | C6' | C5' | C4' | 1.4° | 0.5° |
| C1' | C6' | C5' | H6' | 180.0° | 179.5° |
| C1' | C6' | C5' | H5' | 178.5° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 11.9° | 0.0° |
| C2' | C3' | C4' | H4' | 168.1° | 179.9° |
| H2' | C2' | C3' | C4' | 176.3° | 180.0° |
| H2' | C2' | C3' | H3' | 3.7° | 0.0° |
| C3' | C4' | C5' | H4' | 180.0° | 179.9° |
| C3' | C4' | C5' | C6' | 11.0° | 0.2° |
| C3' | C4' | C5' | H5' | 169.0° | 179.9° |
| H3' | C3' | C4' | C5' | 168.1° | 180.0° |
| H3' | C3' | C4' | H4' | 11.9° | 0.1° |
| C4' | C5' | C6' | H5' | 180.0° | 179.8° |
| C4' | C5' | C6' | H6' | 178.5° | 180.0° |
| H4' | C4' | C5' | C6' | 169.0° | 179.9° |
| H4' | C4' | C5' | H5' | 11.0° | 0.0° |
| H5' | C5' | C6' | H6' | 1.5° | 0.2° |
| S' | C' | H'1 | H'2 | 113.4° | 119.9° |
| H'1 | C' | S' | HS' | 54.8° | 59.9° |
| H'2 | C' | S' | HS' | 54.8° | 60.1° |
