PXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | O6 | doub | 1.21Å | 1.24Å | |
| C4 | N8 | sing | 1.35Å | 1.44Å | |
| N8 | S12 | sing | 1.66Å | 1.71Å | |
| S12 | O14 | doub | 1.42Å | 1.52Å | |
| S12 | O16 | doub | 1.42Å | 1.52Å | |
| S12 | C18 | sing | 1.76Å | 1.81Å | |
| C18 | C20 | doub | 1.38Å | 1.34Å | Aromatic |
| C18 | C24 | sing | 1.38Å | 1.46Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.49Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.48Å | Aromatic |
| C22 | C31 | sing | 1.48Å | 1.61Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.34Å | Aromatic |
| C31 | C33 | doub | 1.37Å | 1.35Å | Aromatic |
| C31 | C35 | sing | 1.47Å | 1.57Å | Aromatic |
| C33 | O37 | sing | 1.34Å | 1.37Å | Aromatic |
| C33 | C55 | sing | 1.51Å | 1.52Å | |
| C35 | N39 | doub | 1.31Å | 1.29Å | Aromatic |
| C35 | C42 | sing | 1.48Å | 1.55Å | Aromatic |
| O37 | N39 | sing | 1.21Å | 1.31Å | Aromatic |
| C42 | C44 | doub | 1.39Å | 1.51Å | Aromatic |
| C42 | C48 | sing | 1.39Å | 1.35Å | Aromatic |
| C44 | C45 | sing | 1.38Å | 1.36Å | Aromatic |
| C45 | C46 | doub | 1.38Å | 1.48Å | Aromatic |
| C46 | C47 | sing | 1.38Å | 1.35Å | Aromatic |
| C47 | C48 | doub | 1.38Å | 1.49Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C55 | H55 | sing | 1.09Å | 1.10Å | |
| C55 | H55A | sing | 1.09Å | 1.10Å | |
| C55 | H55B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 109.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C1 | C2 | H2A | 109.2° | 109.5° |
| C2 | C4 | O6 | 118.4° | 120.0° |
| C2 | C4 | N8 | 119.2° | 120.0° |
| C4 | C2 | H2 | 109.3° | 109.4° |
| C4 | C2 | H2A | 109.2° | 109.5° |
| O6 | C4 | N8 | 122.4° | 120.0° |
| C4 | N8 | S12 | 121.8° | 120.0° |
| C4 | N8 | HN8 | 119.1° | 120.0° |
| N8 | S12 | O14 | 105.9° | 106.4° |
| N8 | S12 | O16 | 109.7° | 106.4° |
| N8 | S12 | C18 | 116.6° | 107.3° |
| S12 | N8 | HN8 | 119.1° | 120.0° |
| O14 | S12 | O16 | 106.4° | 123.1° |
| O14 | S12 | C18 | 108.0° | 106.4° |
| O16 | S12 | C18 | 109.6° | 106.4° |
| S12 | C18 | C20 | 122.3° | 119.9° |
| S12 | C18 | C24 | 118.6° | 119.9° |
| C20 | C18 | C24 | 119.0° | 120.2° |
| C18 | C20 | C21 | 119.8° | 120.2° |
| C18 | C20 | H20 | 120.1° | 119.9° |
| C18 | C24 | C23 | 121.1° | 120.1° |
| C18 | C24 | H24 | 119.5° | 119.9° |
| C20 | C21 | C22 | 122.1° | 119.8° |
| C21 | C20 | H20 | 120.1° | 119.9° |
| C20 | C21 | H21 | 118.9° | 120.1° |
| C21 | C22 | C23 | 115.4° | 119.7° |
| C21 | C22 | C31 | 124.1° | 120.1° |
| C22 | C21 | H21 | 118.9° | 120.0° |
| C23 | C22 | C31 | 120.5° | 120.1° |
| C22 | C23 | C24 | 122.6° | 119.9° |
| C22 | C23 | H23 | 118.7° | 120.0° |
| C22 | C31 | C33 | 128.1° | 128.5° |
| C22 | C31 | C35 | 130.1° | 128.5° |
| C24 | C23 | H23 | 118.7° | 120.1° |
| C23 | C24 | H24 | 119.5° | 119.9° |
| C33 | C31 | C35 | 101.8° | 103.0° |
| C31 | C33 | O37 | 109.4° | 106.7° |
| C31 | C33 | C55 | 129.9° | 126.7° |
| C31 | C35 | N39 | 106.7° | 105.2° |
| C31 | C35 | C42 | 136.0° | 127.4° |
| O37 | C33 | C55 | 120.7° | 126.7° |
| C33 | O37 | N39 | 111.3° | 113.2° |
| C33 | C55 | H55 | 109.5° | 109.5° |
| C33 | C55 | H55A | 109.5° | 109.5° |
| C33 | C55 | H55B | 109.5° | 109.4° |
| N39 | C35 | C42 | 117.4° | 127.3° |
| C35 | N39 | O37 | 110.8° | 111.9° |
| C35 | C42 | C44 | 118.0° | 120.2° |
| C35 | C42 | C48 | 125.5° | 120.1° |
| C44 | C42 | C48 | 116.5° | 119.8° |
| C42 | C44 | C45 | 121.7° | 119.9° |
| C42 | C44 | H44 | 119.2° | 120.0° |
| C42 | C48 | C47 | 122.2° | 119.9° |
| C42 | C48 | H48 | 118.9° | 120.1° |
| C44 | C45 | C46 | 120.1° | 120.1° |
| C45 | C44 | H44 | 119.1° | 120.1° |
| C44 | C45 | H45 | 119.9° | 120.0° |
| C45 | C46 | C47 | 119.1° | 120.2° |
| C46 | C45 | H45 | 120.0° | 119.9° |
| C45 | C46 | H46 | 120.5° | 119.9° |
| C46 | C47 | C48 | 120.4° | 120.1° |
| C47 | C46 | H46 | 120.5° | 119.9° |
| C46 | C47 | H47 | 119.8° | 120.0° |
| C48 | C47 | H47 | 119.8° | 119.9° |
| C47 | C48 | H48 | 118.9° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.8° | 109.5° |
| H55 | C55 | H55A | 109.5° | 109.5° |
| H55 | C55 | H55B | 109.5° | 109.5° |
| H55A | C55 | H55B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | H2 | 120.0° | 120.0° |
| C1 | C2 | C4 | H2A | 119.8° | 120.0° |
| C1 | C2 | C4 | O6 | 3.1° | 0.0° |
| C1 | C2 | C4 | N8 | 174.0° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.1° |
| C2 | C1 | H1 | H1B | 120.0° | 119.9° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 119.8° | 120.1° |
| C2 | C4 | O6 | N8 | 177.0° | 179.9° |
| C2 | C4 | N8 | S12 | 175.2° | 180.0° |
| C4 | C2 | C1 | H1 | 80.0° | 60.0° |
| C4 | C2 | C1 | H1A | 39.9° | 60.0° |
| C4 | C2 | C1 | H1B | 160.0° | 180.0° |
| C4 | C2 | H2 | H2A | 119.8° | 120.0° |
| C2 | C4 | N8 | HN8 | 4.8° | 0.1° |
| O6 | C4 | N8 | S12 | 1.8° | 0.1° |
| O6 | C4 | C2 | H2 | 123.1° | 120.0° |
| O6 | C4 | C2 | H2A | 116.7° | 120.0° |
| O6 | C4 | N8 | HN8 | 178.2° | 180.0° |
| C4 | N8 | S12 | HN8 | 180.0° | 179.9° |
| C4 | N8 | S12 | O14 | 155.2° | 178.5° |
| C4 | N8 | S12 | O16 | 40.7° | 48.6° |
| C4 | N8 | S12 | C18 | 84.6° | 65.0° |
| N8 | C4 | C2 | H2 | 54.0° | 60.1° |
| N8 | C4 | C2 | H2A | 66.2° | 60.0° |
| N8 | S12 | O14 | O16 | 116.7° | 122.9° |
| N8 | S12 | O14 | C18 | 125.6° | 114.2° |
| N8 | S12 | O16 | C18 | 129.2° | 114.2° |
| N8 | S12 | C18 | C20 | 88.9° | 90.0° |
| N8 | S12 | C18 | C24 | 93.7° | 90.2° |
| O14 | S12 | O16 | C18 | 116.6° | 122.9° |
| O14 | S12 | C18 | C20 | 152.1° | 23.6° |
| O14 | S12 | C18 | C24 | 25.4° | 156.2° |
| O14 | S12 | N8 | HN8 | 24.8° | 1.4° |
| O16 | S12 | C18 | C20 | 36.5° | 156.4° |
| O16 | S12 | C18 | C24 | 140.9° | 23.3° |
| O16 | S12 | N8 | HN8 | 139.3° | 131.5° |
| S12 | C18 | C20 | C24 | 177.4° | 179.8° |
| S12 | C18 | C20 | C21 | 175.4° | 179.9° |
| S12 | C18 | C24 | C23 | 175.9° | 179.7° |
| C18 | S12 | N8 | HN8 | 95.4° | 115.0° |
| S12 | C18 | C20 | H20 | 4.6° | 0.0° |
| S12 | C18 | C24 | H24 | 4.2° | 0.1° |
| C18 | C20 | C21 | H20 | 180.0° | 179.9° |
| C18 | C20 | C21 | C22 | 0.0° | 0.1° |
| C20 | C18 | C24 | C23 | 1.6° | 0.5° |
| C18 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C18 | C24 | H24 | 178.3° | 179.7° |
| C24 | C18 | C20 | C21 | 2.0° | 0.3° |
| C18 | C24 | C23 | C22 | 0.7° | 0.5° |
| C18 | C24 | C23 | H24 | 180.0° | 179.8° |
| C24 | C18 | C20 | H20 | 178.0° | 179.8° |
| C18 | C24 | C23 | H23 | 179.3° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 2.1° | 0.0° |
| C20 | C21 | C22 | C31 | 177.1° | 180.0° |
| C21 | C22 | C23 | C31 | 179.2° | 179.9° |
| C21 | C22 | C23 | C24 | 2.5° | 0.3° |
| C21 | C22 | C31 | C33 | 21.6° | 113.7° |
| C21 | C22 | C31 | C35 | 156.5° | 66.5° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 177.5° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.7° |
| C23 | C22 | C31 | C33 | 159.2° | 66.4° |
| C23 | C22 | C31 | C35 | 22.7° | 113.4° |
| C23 | C22 | C21 | H21 | 177.9° | 180.0° |
| C22 | C23 | C24 | H24 | 179.3° | 179.7° |
| C31 | C22 | C23 | C24 | 176.8° | 179.8° |
| C22 | C31 | C33 | C35 | 178.5° | 179.8° |
| C22 | C31 | C33 | O37 | 179.8° | 180.0° |
| C22 | C31 | C33 | C55 | 0.8° | 0.1° |
| C22 | C31 | C35 | N39 | 179.9° | 180.0° |
| C22 | C31 | C35 | C42 | 0.6° | 0.1° |
| C31 | C22 | C21 | H21 | 2.9° | 0.1° |
| C31 | C22 | C23 | H23 | 3.2° | 0.1° |
| C31 | C33 | O37 | C55 | 179.1° | 180.0° |
| C33 | C31 | C35 | N39 | 1.5° | 0.2° |
| C33 | C31 | C35 | C42 | 177.9° | 179.8° |
| C31 | C33 | O37 | N39 | 1.4° | 0.1° |
| C31 | C33 | C55 | H55 | 45.9° | 89.9° |
| C31 | C33 | C55 | H55A | 165.9° | 150.0° |
| C31 | C33 | C55 | H55B | 74.1° | 30.0° |
| C35 | C31 | C33 | O37 | 1.7° | 0.2° |
| C35 | C31 | C33 | C55 | 179.3° | 179.8° |
| C31 | C35 | N39 | C42 | 179.5° | 180.0° |
| C31 | C35 | N39 | O37 | 0.7° | 0.2° |
| C31 | C35 | C42 | C44 | 179.1° | 139.4° |
| C31 | C35 | C42 | C48 | 2.2° | 40.9° |
| C33 | O37 | N39 | C35 | 0.4° | 0.0° |
| O37 | C33 | C55 | H55 | 135.2° | 90.0° |
| O37 | C33 | C55 | H55A | 15.2° | 30.0° |
| O37 | C33 | C55 | H55B | 104.8° | 150.0° |
| C55 | C33 | O37 | N39 | 179.4° | 179.8° |
| C33 | C55 | H55 | H55A | 120.0° | 120.0° |
| C33 | C55 | H55 | H55B | 120.0° | 120.0° |
| C33 | C55 | H55A | H55B | 120.0° | 120.0° |
| N39 | C35 | C42 | C44 | 1.5° | 40.6° |
| N39 | C35 | C42 | C48 | 177.1° | 139.1° |
| C42 | C35 | N39 | O37 | 178.8° | 179.8° |
| C35 | C42 | C44 | C48 | 178.7° | 179.7° |
| C35 | C42 | C44 | C45 | 179.6° | 180.0° |
| C35 | C42 | C48 | C47 | 179.0° | 179.7° |
| C35 | C42 | C44 | H44 | 0.5° | 0.0° |
| C35 | C42 | C48 | H48 | 1.0° | 0.1° |
| C42 | C44 | C45 | H44 | 180.0° | 179.9° |
| C42 | C44 | C45 | C46 | 1.5° | 0.0° |
| C44 | C42 | C48 | C47 | 0.4° | 0.6° |
| C42 | C44 | C45 | H45 | 178.5° | 180.0° |
| C44 | C42 | C48 | H48 | 179.6° | 179.6° |
| C48 | C42 | C44 | C45 | 0.8° | 0.3° |
| C42 | C48 | C47 | C46 | 0.7° | 0.5° |
| C42 | C48 | C47 | H48 | 180.0° | 179.8° |
| C48 | C42 | C44 | H44 | 179.2° | 179.8° |
| C42 | C48 | C47 | H47 | 179.3° | 179.7° |
| C44 | C45 | C46 | H45 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 1.7° | 0.0° |
| C44 | C45 | C46 | H46 | 178.3° | 180.0° |
| C45 | C46 | C47 | H46 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 1.3° | 0.3° |
| C46 | C45 | C44 | H44 | 178.5° | 179.9° |
| C45 | C46 | C47 | H47 | 178.6° | 180.0° |
| C46 | C47 | C48 | H47 | 180.0° | 179.8° |
| C47 | C46 | C45 | H45 | 178.3° | 180.0° |
| C46 | C47 | C48 | H48 | 179.3° | 179.6° |
| C48 | C47 | C46 | H46 | 178.7° | 179.7° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 40.0° | 59.9° |
| H1 | C1 | C2 | H2A | 160.2° | 180.0° |
| H1A | C1 | C2 | H2 | 159.9° | 180.0° |
| H1A | C1 | C2 | H2A | 79.9° | 59.9° |
| H1B | C1 | C2 | H2 | 80.0° | 60.0° |
| H1B | C1 | C2 | H2A | 40.2° | 60.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H23 | C23 | C24 | H24 | 0.6° | 0.0° |
| H44 | C44 | C45 | H45 | 1.5° | 0.1° |
| H45 | C45 | C46 | H46 | 1.7° | 0.0° |
| H46 | C46 | C47 | H47 | 1.4° | 0.0° |
| H47 | C47 | C48 | H48 | 0.8° | 0.1° |
| H55 | C55 | H55A | H55B | 120.0° | 120.0° |
