XBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.46Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| O1 | P1 | sing | 1.61Å | 1.51Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | P2 | sing | 1.61Å | 1.48Å | |
| P1 | O1P | doub | 1.48Å | 1.59Å | |
| P1 | O2P | sing | 1.61Å | 1.60Å | |
| P1 | O3P | sing | 1.61Å | 1.58Å | |
| P2 | O4P | doub | 1.48Å | 1.57Å | |
| P2 | O5P | sing | 1.61Å | 1.59Å | |
| P2 | O6P | sing | 1.61Å | 1.62Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| O5P | HOP5 | sing | 0.97Å | 0.95Å | |
| O6P | HOP6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 114.3° | 109.5° |
| C2 | C1 | H11 | 110.4° | 109.5° |
| C2 | C1 | H12 | 110.4° | 109.5° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | O2 | 120.0° | 120.1° |
| O1 | C1 | H11 | 110.5° | 109.4° |
| O1 | C1 | H12 | 110.5° | 109.5° |
| C1 | O1 | P1 | 128.3° | 106.8° |
| H11 | C1 | H12 | 99.8° | 109.5° |
| C3 | C2 | O2 | 119.9° | 119.9° |
| C2 | C3 | C4 | 111.7° | 109.4° |
| C2 | C3 | O3 | 108.7° | 109.5° |
| C2 | C3 | H3 | 108.5° | 109.5° |
| C4 | C3 | O3 | 109.6° | 109.5° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| C3 | C4 | C5 | 110.1° | 109.5° |
| C3 | C4 | O4 | 110.0° | 109.4° |
| C3 | C4 | H4 | 107.9° | 109.5° |
| O3 | C3 | H3 | 110.6° | 109.5° |
| C3 | O3 | HO3 | 108.7° | 106.8° |
| C5 | C4 | O4 | 106.9° | 109.4° |
| C5 | C4 | H4 | 110.9° | 109.5° |
| C4 | C5 | O5 | 122.4° | 109.5° |
| C4 | C5 | H51 | 107.6° | 109.5° |
| C4 | C5 | H52 | 107.6° | 109.5° |
| O4 | C4 | H4 | 111.1° | 109.5° |
| C4 | O4 | HO4 | 109.9° | 106.8° |
| O5 | C5 | H51 | 107.6° | 109.5° |
| O5 | C5 | H52 | 107.6° | 109.5° |
| C5 | O5 | P2 | 128.8° | 106.9° |
| H51 | C5 | H52 | 102.1° | 109.4° |
| O1 | P1 | O1P | 105.0° | 109.4° |
| O1 | P1 | O2P | 104.6° | 109.5° |
| O1 | P1 | O3P | 103.3° | 109.5° |
| O5 | P2 | O4P | 106.0° | 109.4° |
| O5 | P2 | O5P | 101.8° | 109.6° |
| O5 | P2 | O6P | 105.4° | 109.5° |
| O1P | P1 | O2P | 113.9° | 109.5° |
| O1P | P1 | O3P | 114.8° | 109.5° |
| O2P | P1 | O3P | 113.6° | 109.5° |
| P1 | O2P | HOP2 | 104.6° | 106.8° |
| P1 | O3P | HOP3 | 103.3° | 106.8° |
| O4P | P2 | O5P | 113.5° | 109.5° |
| O4P | P2 | O6P | 113.8° | 109.5° |
| O5P | P2 | O6P | 114.8° | 109.4° |
| P2 | O5P | HOP5 | 101.8° | 106.8° |
| P2 | O6P | HOP6 | 105.4° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | H11 | 125.3° | 119.9° |
| C2 | C1 | O1 | H12 | 125.2° | 120.1° |
| C2 | C1 | H11 | H12 | 116.2° | 120.0° |
| C1 | C2 | C3 | O2 | 176.4° | 179.9° |
| C1 | C2 | C3 | C4 | 49.5° | 90.0° |
| C1 | C2 | C3 | O3 | 71.6° | 150.0° |
| C1 | C2 | C3 | H3 | 168.0° | 30.0° |
| C2 | C1 | O1 | P1 | 152.7° | 180.0° |
| O1 | C1 | H11 | H12 | 116.3° | 120.0° |
| O1 | C1 | C2 | C3 | 172.2° | 179.9° |
| O1 | C1 | C2 | O2 | 4.2° | 0.0° |
| C1 | O1 | P1 | O1P | 57.3° | 60.0° |
| C1 | O1 | P1 | O2P | 177.6° | 180.0° |
| C1 | O1 | P1 | O3P | 63.3° | 60.0° |
| H11 | C1 | C2 | C3 | 62.5° | 60.0° |
| H11 | C1 | C2 | O2 | 121.1° | 119.9° |
| H11 | C1 | O1 | P1 | 27.5° | 60.1° |
| H12 | C1 | C2 | C3 | 46.9° | 60.0° |
| H12 | C1 | C2 | O2 | 129.5° | 120.1° |
| H12 | C1 | O1 | P1 | 82.0° | 60.0° |
| C2 | C3 | C4 | O3 | 120.6° | 120.0° |
| C2 | C3 | C4 | H3 | 119.0° | 120.0° |
| C2 | C3 | O3 | H3 | 119.1° | 120.0° |
| C2 | C3 | C4 | C5 | 166.1° | 180.0° |
| C2 | C3 | C4 | O4 | 76.4° | 60.1° |
| C2 | C3 | C4 | H4 | 44.9° | 60.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| O2 | C2 | C3 | C4 | 134.0° | 90.1° |
| O2 | C2 | C3 | O3 | 104.8° | 29.9° |
| O2 | C2 | C3 | H3 | 15.5° | 150.0° |
| C4 | C3 | O3 | H3 | 118.5° | 120.0° |
| C3 | C4 | C5 | O4 | 119.4° | 119.9° |
| C3 | C4 | C5 | H4 | 119.3° | 120.1° |
| C3 | C4 | O4 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | O5 | 166.2° | 179.9° |
| C3 | C4 | C5 | H51 | 40.9° | 60.0° |
| C3 | C4 | C5 | H52 | 68.5° | 59.9° |
| C4 | C3 | O3 | HO3 | 57.6° | 60.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| O3 | C3 | C4 | C5 | 73.3° | 60.0° |
| O3 | C3 | C4 | O4 | 44.2° | 60.0° |
| O3 | C3 | C4 | H4 | 165.5° | 180.0° |
| H3 | C3 | C4 | C5 | 47.1° | 60.0° |
| H3 | C3 | C4 | O4 | 164.6° | 180.0° |
| H3 | C3 | C4 | H4 | 74.1° | 60.0° |
| H3 | C3 | O3 | HO3 | 60.9° | 180.0° |
| C5 | C4 | O4 | H4 | 121.1° | 120.0° |
| C4 | C5 | O5 | H51 | 125.3° | 120.0° |
| C4 | C5 | O5 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 113.2° | 119.9° |
| C5 | C4 | O4 | HO4 | 60.4° | 60.0° |
| C4 | C5 | O5 | P2 | 102.4° | 180.0° |
| O4 | C4 | C5 | O5 | 74.4° | 60.0° |
| O4 | C4 | C5 | H51 | 160.3° | 179.9° |
| O4 | C4 | C5 | H52 | 50.9° | 60.0° |
| H4 | C4 | C5 | O5 | 46.8° | 60.0° |
| H4 | C4 | C5 | H51 | 78.5° | 60.1° |
| H4 | C4 | C5 | H52 | 172.1° | 180.0° |
| H4 | C4 | O4 | HO4 | 60.7° | 180.0° |
| O5 | C5 | H51 | H52 | 113.2° | 120.0° |
| C5 | O5 | P2 | O4P | 85.6° | 60.0° |
| C5 | O5 | P2 | O5P | 155.5° | 180.0° |
| C5 | O5 | P2 | O6P | 35.3° | 60.0° |
| H51 | C5 | O5 | P2 | 132.3° | 59.9° |
| H52 | C5 | O5 | P2 | 22.9° | 60.0° |
| O1 | P1 | O1P | O2P | 113.9° | 120.0° |
| O1 | P1 | O1P | O3P | 112.7° | 120.0° |
| O1 | P1 | O2P | O3P | 111.9° | 120.0° |
| O1 | P1 | O2P | HOP2 | 180.0° | 180.0° |
| O1 | P1 | O3P | HOP3 | 180.0° | 60.0° |
| O5 | P2 | O4P | O5P | 110.9° | 120.1° |
| O5 | P2 | O4P | O6P | 115.4° | 120.0° |
| O5 | P2 | O5P | O6P | 113.3° | 120.0° |
| O5 | P2 | O5P | HOP5 | 180.0° | 180.0° |
| O5 | P2 | O6P | HOP6 | 180.0° | 60.0° |
| O1P | P1 | O2P | O3P | 134.0° | 120.0° |
| O1P | P1 | O2P | HOP2 | 65.9° | 60.0° |
| O1P | P1 | O3P | HOP3 | 66.3° | 179.9° |
| O2P | P1 | O3P | HOP3 | 67.3° | 60.0° |
| O3P | P1 | O2P | HOP2 | 68.1° | 60.0° |
| O4P | P2 | O5P | O6P | 133.2° | 120.0° |
| O4P | P2 | O5P | HOP5 | 66.5° | 60.0° |
| O4P | P2 | O6P | HOP6 | 64.2° | 179.9° |
| O5P | P2 | O6P | HOP6 | 68.9° | 60.1° |
| O6P | P2 | O5P | HOP5 | 66.7° | 60.0° |
