29P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1B | C6B | doub | 1.21Å | 1.25Å | |
| O2B | C6B | sing | 1.34Å | 1.23Å | |
| C6B | C5B | sing | 1.51Å | 1.55Å | |
| O4A | C9A | doub | 1.21Å | 1.17Å | |
| C5B | C2B | sing | 1.51Å | 1.56Å | |
| C9A | O3A | sing | 1.34Å | 1.22Å | |
| C9A | C8A | sing | 1.51Å | 1.60Å | |
| O4B | C9B | doub | 1.21Å | 1.24Å | |
| C9B | O3B | sing | 1.34Å | 1.25Å | |
| C9B | C8B | sing | 1.51Å | 1.54Å | |
| C7B | C8B | sing | 1.53Å | 1.54Å | |
| C7B | C3B | sing | 1.51Å | 1.56Å | |
| C8A | C7A | sing | 1.53Å | 1.50Å | |
| C2B | C3B | doub | 1.33Å | 1.36Å | |
| C2B | C1B | sing | 1.51Å | 1.44Å | |
| C3B | C4B | sing | 1.47Å | 1.34Å | |
| C1B | CHB | sing | 1.53Å | 1.55Å | |
| C1B | NB | sing | 1.47Å | 1.43Å | |
| C7A | C3A | sing | 1.51Å | 1.54Å | |
| CHB | C4A | sing | 1.51Å | 1.56Å | |
| C4B | NB | sing | 1.35Å | 1.33Å | |
| C4B | O5B | doub | 1.22Å | 1.23Å | |
| C3A | C4A | doub | 1.35Å | 1.33Å | Aromatic |
| C3A | C2A | sing | 1.41Å | 1.32Å | Aromatic |
| C4A | NA | sing | 1.36Å | 1.33Å | Aromatic |
| C2A | C5A | sing | 1.51Å | 1.53Å | |
| C2A | C1A | doub | 1.35Å | 1.32Å | Aromatic |
| NA | C1A | sing | 1.36Å | 1.31Å | Aromatic |
| C5A | C6A | sing | 1.51Å | 1.54Å | |
| C1A | CHA | sing | 1.51Å | 1.50Å | |
| C6A | O2A | doub | 1.21Å | 1.21Å | |
| C6A | O1A | sing | 1.34Å | 1.18Å | |
| O3A | H1 | sing | 0.97Å | 0.95Å | |
| C8A | H2 | sing | 1.09Å | 1.10Å | |
| C8A | H3 | sing | 1.09Å | 1.10Å | |
| C7A | H4 | sing | 1.09Å | 1.10Å | |
| C7A | H5 | sing | 1.09Å | 1.10Å | |
| C5A | H6 | sing | 1.09Å | 1.10Å | |
| C5A | H7 | sing | 1.09Å | 1.10Å | |
| O1A | H8 | sing | 0.97Å | 0.95Å | |
| CHA | H9 | sing | 1.09Å | 1.10Å | |
| CHA | H10 | sing | 1.09Å | 1.10Å | |
| CHA | H11 | sing | 1.09Å | 1.10Å | |
| NA | H12 | sing | 0.97Å | 1.00Å | |
| CHB | H13 | sing | 1.09Å | 1.10Å | |
| CHB | H14 | sing | 1.09Å | 1.10Å | |
| C1B | H15 | sing | 1.09Å | 1.10Å | |
| C5B | H16 | sing | 1.09Å | 1.10Å | |
| C5B | H17 | sing | 1.09Å | 1.10Å | |
| O2B | H18 | sing | 0.97Å | 0.95Å | |
| NB | H19 | sing | 0.97Å | 1.00Å | |
| C7B | H20 | sing | 1.09Å | 1.10Å | |
| C7B | H21 | sing | 1.09Å | 1.10Å | |
| C8B | H22 | sing | 1.09Å | 1.10Å | |
| C8B | H23 | sing | 1.09Å | 1.10Å | |
| O3B | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | C6B | O2B | 123.9° | 120.0° |
| O1B | C6B | C5B | 119.6° | 120.0° |
| O2B | C6B | C5B | 116.4° | 120.0° |
| C6B | O2B | H18 | 109.5° | 117.0° |
| C6B | C5B | C2B | 115.7° | 109.5° |
| C6B | C5B | H16 | 107.9° | 109.5° |
| C6B | C5B | H17 | 107.9° | 109.5° |
| O4A | C9A | O3A | 120.9° | 120.0° |
| O4A | C9A | C8A | 115.7° | 120.0° |
| C5B | C2B | C3B | 127.9° | 126.4° |
| C5B | C2B | C1B | 121.4° | 126.5° |
| C2B | C5B | H16 | 107.9° | 109.4° |
| C2B | C5B | H17 | 107.9° | 109.5° |
| O3A | C9A | C8A | 123.1° | 120.0° |
| C9A | O3A | H1 | 109.5° | 117.0° |
| C9A | C8A | C7A | 114.5° | 109.5° |
| C9A | C8A | H2 | 108.2° | 109.5° |
| C9A | C8A | H3 | 108.2° | 109.5° |
| O4B | C9B | O3B | 126.0° | 120.0° |
| O4B | C9B | C8B | 118.0° | 120.0° |
| O3B | C9B | C8B | 116.0° | 120.0° |
| C9B | O3B | H24 | 109.5° | 117.1° |
| C9B | C8B | C7B | 112.2° | 109.4° |
| C9B | C8B | H22 | 108.8° | 109.5° |
| C9B | C8B | H23 | 108.8° | 109.5° |
| C8B | C7B | C3B | 114.6° | 109.4° |
| C8B | C7B | H20 | 108.2° | 109.5° |
| C8B | C7B | H21 | 108.2° | 109.5° |
| C7B | C8B | H22 | 108.8° | 109.5° |
| C7B | C8B | H23 | 108.8° | 109.5° |
| C7B | C3B | C2B | 131.0° | 125.1° |
| C7B | C3B | C4B | 121.7° | 125.1° |
| C3B | C7B | H20 | 108.2° | 109.5° |
| C3B | C7B | H21 | 108.2° | 109.5° |
| C8A | C7A | C3A | 117.2° | 109.5° |
| C7A | C8A | H2 | 108.2° | 109.4° |
| C7A | C8A | H3 | 108.2° | 109.5° |
| C8A | C7A | H4 | 107.5° | 109.5° |
| C8A | C7A | H5 | 107.5° | 109.5° |
| C3B | C2B | C1B | 110.8° | 107.0° |
| C2B | C3B | C4B | 107.2° | 109.8° |
| C2B | C1B | CHB | 114.4° | 110.2° |
| C2B | C1B | NB | 100.9° | 105.8° |
| C2B | C1B | H15 | 111.9° | 110.2° |
| C3B | C4B | NB | 111.1° | 110.0° |
| C3B | C4B | O5B | 124.0° | 125.0° |
| CHB | C1B | NB | 106.7° | 110.2° |
| C1B | CHB | C4A | 120.1° | 109.5° |
| C1B | CHB | H13 | 106.7° | 109.5° |
| C1B | CHB | H14 | 106.7° | 109.5° |
| CHB | C1B | H15 | 110.4° | 110.2° |
| C1B | NB | C4B | 110.0° | 107.4° |
| NB | C1B | H15 | 112.0° | 110.2° |
| C1B | NB | H19 | 125.0° | 126.4° |
| C7A | C3A | C4A | 125.5° | 126.2° |
| C7A | C3A | C2A | 126.1° | 126.3° |
| C3A | C7A | H4 | 107.5° | 109.5° |
| C3A | C7A | H5 | 107.5° | 109.4° |
| CHB | C4A | C3A | 124.9° | 125.9° |
| CHB | C4A | NA | 126.4° | 125.9° |
| C4A | CHB | H13 | 106.7° | 109.4° |
| C4A | CHB | H14 | 106.7° | 109.5° |
| NB | C4B | O5B | 124.9° | 125.0° |
| C4B | NB | H19 | 125.0° | 126.3° |
| C4A | C3A | C2A | 108.1° | 107.5° |
| C3A | C4A | NA | 108.6° | 108.2° |
| C3A | C2A | C5A | 127.7° | 126.3° |
| C3A | C2A | C1A | 106.5° | 107.4° |
| C4A | NA | C1A | 106.3° | 108.7° |
| C4A | NA | H12 | 126.8° | 125.6° |
| C5A | C2A | C1A | 125.7° | 126.3° |
| C2A | C5A | C6A | 119.9° | 109.5° |
| C2A | C5A | H6 | 106.8° | 109.4° |
| C2A | C5A | H7 | 106.8° | 109.5° |
| C2A | C1A | NA | 110.5° | 108.2° |
| C2A | C1A | CHA | 124.3° | 125.9° |
| NA | C1A | CHA | 125.1° | 125.9° |
| C1A | NA | H12 | 126.9° | 125.7° |
| C5A | C6A | O2A | 115.0° | 120.0° |
| C5A | C6A | O1A | 118.7° | 120.0° |
| C6A | C5A | H6 | 106.8° | 109.5° |
| C6A | C5A | H7 | 106.8° | 109.5° |
| C1A | CHA | H9 | 109.5° | 109.5° |
| C1A | CHA | H10 | 109.5° | 109.5° |
| C1A | CHA | H11 | 109.5° | 109.4° |
| O2A | C6A | O1A | 126.3° | 120.0° |
| C6A | O1A | H8 | 109.5° | 117.0° |
| H2 | C8A | H3 | 109.5° | 109.4° |
| H4 | C7A | H5 | 109.4° | 109.5° |
| H6 | C5A | H7 | 109.5° | 109.4° |
| H9 | CHA | H10 | 109.5° | 109.5° |
| H9 | CHA | H11 | 109.4° | 109.5° |
| H10 | CHA | H11 | 109.5° | 109.5° |
| H13 | CHB | H14 | 109.5° | 109.4° |
| H16 | C5B | H17 | 109.4° | 109.5° |
| H20 | C7B | H21 | 109.5° | 109.5° |
| H22 | C8B | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | C6B | O2B | C5B | 175.9° | 180.0° |
| O1B | C6B | C5B | C2B | 143.9° | 0.0° |
| O1B | C6B | C5B | H16 | 95.2° | 120.0° |
| O1B | C6B | C5B | H17 | 23.0° | 120.0° |
| O1B | C6B | O2B | H18 | 0.0° | 0.0° |
| O2B | C6B | C5B | C2B | 40.0° | 180.0° |
| O2B | C6B | C5B | H16 | 80.9° | 60.0° |
| O2B | C6B | C5B | H17 | 160.9° | 60.0° |
| C6B | C5B | C2B | H16 | 120.9° | 120.0° |
| C6B | C5B | C2B | H17 | 120.9° | 120.0° |
| C6B | C5B | C2B | C3B | 84.9° | 95.1° |
| C6B | C5B | C2B | C1B | 96.1° | 85.0° |
| C6B | C5B | H16 | H17 | 117.2° | 120.0° |
| C5B | C6B | O2B | H18 | 175.9° | 180.0° |
| O4A | C9A | O3A | C8A | 172.8° | 179.7° |
| O4A | C9A | C8A | C7A | 159.0° | 0.0° |
| O4A | C9A | O3A | H1 | 0.0° | 0.0° |
| O4A | C9A | C8A | H2 | 80.3° | 120.0° |
| O4A | C9A | C8A | H3 | 38.2° | 120.0° |
| C5B | C2B | C3B | C7B | 3.5° | 0.1° |
| C5B | C2B | C3B | C1B | 179.1° | 180.0° |
| C5B | C2B | C3B | C4B | 178.7° | 180.0° |
| C5B | C2B | C1B | CHB | 66.5° | 60.9° |
| C5B | C2B | C1B | NB | 179.3° | 180.0° |
| C5B | C2B | C1B | H15 | 60.0° | 60.9° |
| C2B | C5B | H16 | H17 | 117.1° | 120.0° |
| O3A | C9A | C8A | C7A | 27.9° | 179.7° |
| O3A | C9A | C8A | H2 | 92.8° | 60.3° |
| O3A | C9A | C8A | H3 | 148.6° | 59.7° |
| C9A | C8A | C7A | H2 | 120.7° | 120.0° |
| C9A | C8A | C7A | H3 | 120.7° | 120.0° |
| C9A | C8A | C7A | C3A | 177.3° | 180.0° |
| C8A | C9A | O3A | H1 | 172.8° | 179.7° |
| C9A | C8A | H2 | H3 | 117.7° | 120.0° |
| C9A | C8A | C7A | H4 | 61.6° | 60.0° |
| C9A | C8A | C7A | H5 | 56.1° | 60.0° |
| O4B | C9B | O3B | C8B | 178.0° | 180.0° |
| O4B | C9B | C8B | C7B | 131.1° | 0.0° |
| O4B | C9B | C8B | H22 | 108.5° | 120.0° |
| O4B | C9B | C8B | H23 | 10.7° | 120.0° |
| O4B | C9B | O3B | H24 | 0.0° | 0.1° |
| O3B | C9B | C8B | C7B | 50.8° | 180.0° |
| O3B | C9B | C8B | H22 | 69.6° | 60.0° |
| O3B | C9B | C8B | H23 | 171.2° | 60.0° |
| C9B | C8B | C7B | H22 | 120.4° | 120.0° |
| C9B | C8B | C7B | H23 | 120.4° | 120.0° |
| C9B | C8B | C7B | C3B | 171.2° | 180.0° |
| C9B | C8B | C7B | H20 | 68.0° | 60.0° |
| C9B | C8B | C7B | H21 | 50.5° | 60.0° |
| C9B | C8B | H22 | H23 | 118.8° | 120.0° |
| C8B | C9B | O3B | H24 | 178.0° | 180.0° |
| C8B | C7B | C3B | H20 | 120.8° | 120.0° |
| C8B | C7B | C3B | H21 | 120.7° | 120.0° |
| C8B | C7B | C3B | C2B | 89.1° | 95.0° |
| C8B | C7B | C3B | C4B | 96.4° | 85.0° |
| C8B | C7B | H20 | H21 | 117.6° | 120.1° |
| C7B | C8B | H22 | H23 | 118.7° | 120.0° |
| C7B | C3B | C2B | C4B | 175.1° | 179.9° |
| C7B | C3B | C2B | C1B | 177.4° | 180.0° |
| C7B | C3B | C4B | NB | 177.8° | 180.0° |
| C7B | C3B | C4B | O5B | 2.8° | 0.0° |
| C3B | C7B | H20 | H21 | 117.7° | 120.0° |
| C3B | C7B | C8B | H22 | 50.8° | 60.0° |
| C3B | C7B | C8B | H23 | 68.4° | 60.0° |
| C8A | C7A | C3A | H4 | 121.1° | 120.0° |
| C8A | C7A | C3A | H5 | 121.1° | 120.0° |
| C8A | C7A | C3A | C4A | 94.9° | 90.0° |
| C8A | C7A | C3A | C2A | 90.5° | 89.7° |
| C7A | C8A | H2 | H3 | 117.7° | 119.9° |
| C8A | C7A | H4 | H5 | 116.5° | 120.0° |
| C3B | C2B | C1B | CHB | 112.6° | 119.1° |
| C3B | C2B | C1B | NB | 1.5° | 0.0° |
| C2B | C3B | C4B | NB | 2.1° | 0.0° |
| C2B | C3B | C4B | O5B | 178.5° | 180.0° |
| C3B | C2B | C1B | H15 | 120.9° | 119.1° |
| C3B | C2B | C5B | H16 | 36.0° | 145.0° |
| C3B | C2B | C5B | H17 | 154.1° | 25.0° |
| C2B | C3B | C7B | H20 | 31.7° | 145.0° |
| C2B | C3B | C7B | H21 | 150.2° | 25.0° |
| C1B | C2B | C3B | C4B | 2.3° | 0.0° |
| C2B | C1B | CHB | NB | 110.7° | 116.4° |
| C2B | C1B | CHB | H15 | 127.3° | 121.8° |
| C2B | C1B | NB | H15 | 119.2° | 119.1° |
| C2B | C1B | CHB | C4A | 169.0° | 177.1° |
| C2B | C1B | NB | C4B | 0.3° | 0.0° |
| C2B | C1B | CHB | H13 | 69.6° | 57.1° |
| C2B | C1B | CHB | H14 | 47.5° | 62.9° |
| C1B | C2B | C5B | H16 | 143.0° | 35.0° |
| C1B | C2B | C5B | H17 | 24.9° | 155.0° |
| C2B | C1B | NB | H19 | 179.7° | 180.0° |
| C3B | C4B | NB | C1B | 1.1° | 0.0° |
| C3B | C4B | NB | O5B | 179.4° | 180.0° |
| C3B | C4B | NB | H19 | 178.9° | 180.0° |
| C4B | C3B | C7B | H20 | 142.8° | 34.9° |
| C4B | C3B | C7B | H21 | 24.3° | 155.0° |
| CHB | C1B | NB | H15 | 120.9° | 121.8° |
| C1B | CHB | C4A | H13 | 121.5° | 120.0° |
| C1B | CHB | C4A | H14 | 121.5° | 120.0° |
| CHB | C1B | NB | C4B | 119.6° | 119.1° |
| C1B | CHB | C4A | C3A | 134.9° | 85.0° |
| C1B | CHB | C4A | NA | 49.2° | 94.8° |
| C1B | CHB | H13 | H14 | 115.2° | 120.0° |
| CHB | C1B | NB | H19 | 60.4° | 60.9° |
| NB | C1B | CHB | C4A | 80.3° | 66.4° |
| C1B | NB | C4B | H19 | 180.0° | 180.0° |
| C1B | NB | C4B | O5B | 179.5° | 180.0° |
| NB | C1B | CHB | H13 | 41.1° | 173.5° |
| NB | C1B | CHB | H14 | 158.2° | 53.6° |
| C7A | C3A | C4A | CHB | 0.5° | 0.1° |
| C7A | C3A | C4A | C2A | 175.4° | 179.7° |
| C7A | C3A | C4A | NA | 176.0° | 179.9° |
| C7A | C3A | C2A | C5A | 6.9° | 0.1° |
| C7A | C3A | C2A | C1A | 176.8° | 180.0° |
| C3A | C7A | C8A | H2 | 56.5° | 59.9° |
| C3A | C7A | C8A | H3 | 62.0° | 60.0° |
| C3A | C7A | H4 | H5 | 116.5° | 119.9° |
| CHB | C4A | C3A | NA | 176.4° | 179.8° |
| CHB | C4A | C3A | C2A | 175.9° | 179.8° |
| CHB | C4A | NA | C1A | 176.9° | 179.8° |
| CHB | C4A | NA | H12 | 3.1° | 0.1° |
| C4A | CHB | H13 | H14 | 115.2° | 120.0° |
| C4A | CHB | C1B | H15 | 41.6° | 55.3° |
| C4B | NB | C1B | H15 | 119.5° | 119.1° |
| O5B | C4B | NB | H19 | 0.5° | 0.0° |
| C4A | C3A | C2A | C5A | 177.7° | 179.7° |
| C4A | C3A | C2A | C1A | 1.4° | 0.3° |
| C3A | C4A | NA | C1A | 0.5° | 0.4° |
| C4A | C3A | C7A | H4 | 26.2° | 30.1° |
| C4A | C3A | C7A | H5 | 144.0° | 150.0° |
| C3A | C4A | NA | H12 | 179.5° | 179.9° |
| C3A | C4A | CHB | H13 | 103.6° | 155.0° |
| C3A | C4A | CHB | H14 | 13.4° | 35.1° |
| C2A | C3A | C4A | NA | 0.5° | 0.4° |
| C3A | C2A | C5A | C1A | 175.7° | 180.0° |
| C3A | C2A | C1A | NA | 1.7° | 0.0° |
| C3A | C2A | C5A | C6A | 75.9° | 90.0° |
| C3A | C2A | C1A | CHA | 179.2° | 180.0° |
| C2A | C3A | C7A | H4 | 148.4° | 150.3° |
| C2A | C3A | C7A | H5 | 30.6° | 30.4° |
| C3A | C2A | C5A | H6 | 45.6° | 149.9° |
| C3A | C2A | C5A | H7 | 162.6° | 30.0° |
| C4A | NA | C1A | C2A | 1.4° | 0.2° |
| C4A | NA | C1A | H12 | 180.0° | 179.7° |
| C4A | NA | C1A | CHA | 178.9° | 179.7° |
| NA | C4A | CHB | H13 | 72.2° | 25.2° |
| NA | C4A | CHB | H14 | 170.7° | 145.2° |
| C5A | C2A | C1A | NA | 178.2° | 180.0° |
| C2A | C5A | C6A | H6 | 121.5° | 120.0° |
| C2A | C5A | C6A | H7 | 121.5° | 120.0° |
| C5A | C2A | C1A | CHA | 4.3° | 0.1° |
| C2A | C5A | C6A | O2A | 176.4° | 0.0° |
| C2A | C5A | C6A | O1A | 1.1° | 180.0° |
| C2A | C5A | H6 | H7 | 115.3° | 119.9° |
| C2A | C1A | NA | CHA | 177.5° | 179.9° |
| C1A | C2A | C5A | C6A | 108.4° | 90.0° |
| C1A | C2A | C5A | H6 | 130.1° | 30.0° |
| C1A | C2A | C5A | H7 | 13.1° | 149.9° |
| C2A | C1A | CHA | H9 | 91.4° | 90.0° |
| C2A | C1A | CHA | H10 | 148.6° | 150.0° |
| C2A | C1A | CHA | H11 | 28.6° | 30.1° |
| C2A | C1A | NA | H12 | 178.6° | 179.9° |
| NA | C1A | CHA | H9 | 91.5° | 89.9° |
| NA | C1A | CHA | H10 | 28.5° | 30.1° |
| NA | C1A | CHA | H11 | 148.6° | 150.0° |
| C5A | C6A | O2A | O1A | 177.2° | 179.9° |
| C6A | C5A | H6 | H7 | 115.3° | 120.1° |
| C5A | C6A | O1A | H8 | 177.1° | 180.0° |
| C1A | CHA | H9 | H10 | 120.0° | 120.0° |
| C1A | CHA | H9 | H11 | 120.0° | 120.0° |
| C1A | CHA | H10 | H11 | 120.0° | 120.0° |
| CHA | C1A | NA | H12 | 1.1° | 0.0° |
| O2A | C6A | C5A | H6 | 62.2° | 119.9° |
| O2A | C6A | C5A | H7 | 54.9° | 120.0° |
| O2A | C6A | O1A | H8 | 0.0° | 0.1° |
| O1A | C6A | C5A | H6 | 120.4° | 60.0° |
| O1A | C6A | C5A | H7 | 122.6° | 60.0° |
| H2 | C8A | C7A | H4 | 177.6° | 180.0° |
| H2 | C8A | C7A | H5 | 64.6° | 60.0° |
| H3 | C8A | C7A | H4 | 59.1° | 60.0° |
| H3 | C8A | C7A | H5 | 176.9° | 180.0° |
| H9 | CHA | H10 | H11 | 120.0° | 120.0° |
| H13 | CHB | C1B | H15 | 163.1° | 64.7° |
| H14 | CHB | C1B | H15 | 79.9° | 175.3° |
| H15 | C1B | NB | H19 | 60.5° | 60.9° |
| H20 | C7B | C8B | H22 | 171.6° | 180.0° |
| H20 | C7B | C8B | H23 | 52.4° | 59.9° |
| H21 | C7B | C8B | H22 | 69.9° | 60.0° |
| H21 | C7B | C8B | H23 | 170.9° | 180.0° |
