BDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C5 | sing | 1.53Å | 1.58Å | |
| C1 | C15 | sing | 1.53Å | 1.54Å | |
| C1 | HC11 | sing | 1.09Å | 1.12Å | |
| C2 | O3 | doub | 1.21Å | 1.24Å | |
| C2 | O4 | sing | 1.34Å | 1.25Å | |
| O4 | HXT2 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | HC71 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | HC81 | sing | 1.08Å | 1.10Å | |
| C9 | O10 | sing | 1.37Å | 1.34Å | |
| C9 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O10 | C11 | sing | 1.44Å | 1.44Å | |
| C11 | O12 | sing | 1.44Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| O12 | C13 | sing | 1.36Å | 1.35Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | C19 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C16 | O17 | doub | 1.21Å | 1.25Å | |
| C16 | O18 | sing | 1.34Å | 1.26Å | |
| O18 | HXT1 | sing | 0.97Å | 0.95Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H211 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | H221 | sing | 1.08Å | 1.10Å | |
| C23 | O24 | sing | 1.36Å | 1.34Å | |
| C23 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| O24 | C25 | sing | 1.44Å | 1.43Å | |
| C25 | O26 | sing | 1.44Å | 1.45Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| O26 | C27 | sing | 1.37Å | 1.34Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | H281 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 107.3° | 109.4° |
| C2 | C1 | C15 | 108.2° | 109.5° |
| C2 | C1 | HC11 | 111.3° | 109.4° |
| C1 | C2 | O3 | 120.9° | 120.0° |
| C1 | C2 | O4 | 118.9° | 120.0° |
| C5 | C1 | C15 | 108.1° | 109.5° |
| C5 | C1 | HC11 | 111.4° | 109.5° |
| C1 | C5 | C6 | 109.3° | 109.5° |
| C1 | C5 | HC51 | 112.2° | 109.4° |
| C1 | C5 | HC52 | 112.2° | 109.4° |
| C15 | C1 | HC11 | 110.4° | 109.5° |
| C1 | C15 | C16 | 116.0° | 109.5° |
| C1 | C15 | C19 | 109.8° | 109.5° |
| C1 | C15 | H151 | 106.0° | 109.5° |
| O3 | C2 | O4 | 120.2° | 120.0° |
| C2 | O4 | HXT2 | 118.9° | 120.0° |
| C6 | C5 | HC51 | 112.3° | 109.5° |
| C6 | C5 | HC52 | 112.3° | 109.5° |
| C5 | C6 | C7 | 119.8° | 119.9° |
| C5 | C6 | C14 | 121.2° | 119.9° |
| HC51 | C5 | HC52 | 98.2° | 109.5° |
| C7 | C6 | C14 | 119.0° | 120.1° |
| C6 | C7 | C8 | 122.7° | 120.2° |
| C6 | C7 | HC71 | 119.0° | 119.9° |
| C6 | C14 | C13 | 118.0° | 120.0° |
| C6 | C14 | H141 | 121.5° | 120.0° |
| C8 | C7 | HC71 | 118.3° | 119.9° |
| C7 | C8 | C9 | 117.1° | 120.0° |
| C7 | C8 | HC81 | 121.6° | 120.0° |
| C9 | C8 | HC81 | 121.4° | 120.0° |
| C8 | C9 | O10 | 128.8° | 131.6° |
| C8 | C9 | C13 | 120.8° | 119.8° |
| O10 | C9 | C13 | 110.3° | 108.6° |
| C9 | O10 | C11 | 107.7° | 105.5° |
| C9 | C13 | O12 | 108.6° | 108.7° |
| C9 | C13 | C14 | 122.4° | 119.8° |
| O10 | C11 | O12 | 105.2° | 103.7° |
| O10 | C11 | H111 | 113.8° | 110.5° |
| O10 | C11 | H112 | 113.8° | 110.6° |
| O12 | C11 | H111 | 113.9° | 110.6° |
| O12 | C11 | H112 | 113.8° | 110.6° |
| C11 | O12 | C13 | 108.1° | 105.5° |
| H111 | C11 | H112 | 96.6° | 110.6° |
| O12 | C13 | C14 | 129.0° | 131.5° |
| C13 | C14 | H141 | 120.5° | 120.0° |
| C16 | C15 | C19 | 113.4° | 109.5° |
| C16 | C15 | H151 | 101.7° | 109.4° |
| C15 | C16 | O17 | 123.2° | 120.0° |
| C15 | C16 | O18 | 119.6° | 120.0° |
| C19 | C15 | H151 | 109.1° | 109.5° |
| C15 | C19 | C20 | 111.4° | 109.4° |
| C15 | C19 | H191 | 111.5° | 109.4° |
| C15 | C19 | H192 | 111.5° | 109.4° |
| O17 | C16 | O18 | 117.2° | 120.0° |
| C16 | O18 | HXT1 | 119.5° | 120.0° |
| C20 | C19 | H191 | 111.5° | 109.5° |
| C20 | C19 | H192 | 111.5° | 109.5° |
| C19 | C20 | C21 | 119.1° | 119.9° |
| C19 | C20 | C28 | 122.0° | 120.0° |
| H191 | C19 | H192 | 98.9° | 109.5° |
| C21 | C20 | C28 | 118.9° | 120.1° |
| C20 | C21 | C22 | 120.9° | 120.1° |
| C20 | C21 | H211 | 119.5° | 120.0° |
| C20 | C28 | C27 | 119.6° | 120.1° |
| C20 | C28 | H281 | 121.2° | 119.9° |
| C22 | C21 | H211 | 119.6° | 119.9° |
| C21 | C22 | C23 | 119.1° | 120.1° |
| C21 | C22 | H221 | 121.1° | 120.0° |
| C23 | C22 | H221 | 119.8° | 119.9° |
| C22 | C23 | O24 | 129.4° | 131.6° |
| C22 | C23 | C27 | 120.2° | 119.8° |
| O24 | C23 | C27 | 109.8° | 108.6° |
| C23 | O24 | C25 | 108.1° | 105.5° |
| C23 | C27 | O26 | 108.6° | 108.6° |
| C23 | C27 | C28 | 120.7° | 119.9° |
| O24 | C25 | O26 | 105.2° | 103.7° |
| O24 | C25 | H251 | 113.8° | 110.5° |
| O24 | C25 | H252 | 113.8° | 110.6° |
| O26 | C25 | H251 | 113.8° | 110.5° |
| O26 | C25 | H252 | 113.8° | 110.6° |
| C25 | O26 | C27 | 108.1° | 105.5° |
| H251 | C25 | H252 | 96.7° | 110.7° |
| O26 | C27 | C28 | 130.5° | 131.6° |
| C27 | C28 | H281 | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | C15 | 116.5° | 120.0° |
| C2 | C1 | C5 | HC11 | 122.0° | 119.9° |
| C2 | C1 | C15 | HC11 | 122.0° | 120.0° |
| C1 | C2 | O3 | O4 | 179.6° | 180.0° |
| C1 | C2 | O4 | HXT2 | 180.0° | 180.0° |
| C2 | C1 | C5 | C6 | 50.5° | 63.1° |
| C2 | C1 | C5 | HC51 | 74.8° | 56.9° |
| C2 | C1 | C5 | HC52 | 175.7° | 176.9° |
| C2 | C1 | C15 | C16 | 30.9° | 56.0° |
| C2 | C1 | C15 | C19 | 161.2° | 176.0° |
| C2 | C1 | C15 | H151 | 81.1° | 63.9° |
| C5 | C1 | C15 | HC11 | 122.1° | 120.0° |
| C5 | C1 | C2 | O3 | 126.6° | 83.9° |
| C5 | C1 | C2 | O4 | 53.8° | 96.1° |
| C1 | C5 | C6 | HC51 | 125.2° | 120.0° |
| C1 | C5 | C6 | HC52 | 125.2° | 119.9° |
| C1 | C5 | HC51 | HC52 | 118.2° | 120.0° |
| C1 | C5 | C6 | C7 | 61.3° | 94.8° |
| C1 | C5 | C6 | C14 | 119.3° | 85.6° |
| C5 | C1 | C15 | C16 | 146.8° | 175.9° |
| C5 | C1 | C15 | C19 | 82.9° | 64.0° |
| C5 | C1 | C15 | H151 | 34.8° | 56.0° |
| C15 | C1 | C2 | O3 | 117.0° | 36.1° |
| C15 | C1 | C2 | O4 | 62.6° | 143.9° |
| C15 | C1 | C5 | C6 | 166.9° | 176.9° |
| C15 | C1 | C5 | HC51 | 41.7° | 63.1° |
| C15 | C1 | C5 | HC52 | 67.8° | 56.9° |
| C1 | C15 | C16 | C19 | 128.5° | 120.0° |
| C1 | C15 | C16 | H151 | 114.5° | 120.0° |
| C1 | C15 | C19 | H151 | 115.8° | 120.0° |
| C1 | C15 | C16 | O17 | 39.2° | 36.2° |
| C1 | C15 | C16 | O18 | 139.7° | 143.9° |
| C1 | C15 | C19 | C20 | 170.9° | 180.0° |
| C1 | C15 | C19 | H191 | 63.9° | 60.0° |
| C1 | C15 | C19 | H192 | 45.6° | 60.0° |
| HC11 | C1 | C2 | O3 | 4.5° | 156.2° |
| HC11 | C1 | C2 | O4 | 175.9° | 23.8° |
| HC11 | C1 | C5 | C6 | 71.5° | 56.8° |
| HC11 | C1 | C5 | HC51 | 163.2° | 176.8° |
| HC11 | C1 | C5 | HC52 | 53.7° | 63.2° |
| HC11 | C1 | C15 | C16 | 91.1° | 64.0° |
| HC11 | C1 | C15 | C19 | 39.2° | 56.0° |
| HC11 | C1 | C15 | H151 | 156.9° | 176.1° |
| O3 | C2 | O4 | HXT2 | 0.4° | 0.0° |
| C6 | C5 | HC51 | HC52 | 118.2° | 120.0° |
| C5 | C6 | C7 | C14 | 179.4° | 179.6° |
| C5 | C6 | C7 | C8 | 179.2° | 180.0° |
| C5 | C6 | C7 | HC71 | 0.8° | 0.1° |
| C5 | C6 | C14 | C13 | 179.5° | 179.8° |
| C5 | C6 | C14 | H141 | 0.5° | 0.0° |
| HC51 | C5 | C6 | C7 | 173.5° | 25.2° |
| HC51 | C5 | C6 | C14 | 6.0° | 154.4° |
| HC52 | C5 | C6 | C7 | 63.9° | 145.3° |
| HC52 | C5 | C6 | C14 | 115.5° | 34.4° |
| C6 | C7 | C8 | HC71 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 2.3° | 0.1° |
| C6 | C7 | C8 | HC81 | 177.7° | 180.0° |
| C7 | C6 | C14 | C13 | 1.1° | 0.5° |
| C7 | C6 | C14 | H141 | 179.0° | 179.6° |
| C14 | C6 | C7 | C8 | 1.4° | 0.4° |
| C14 | C6 | C7 | HC71 | 178.7° | 179.8° |
| C6 | C14 | C13 | C9 | 2.0° | 0.4° |
| C6 | C14 | C13 | O12 | 179.8° | 179.8° |
| C6 | C14 | C13 | H141 | 179.9° | 179.9° |
| C7 | C8 | C9 | HC81 | 180.0° | 179.9° |
| C7 | C8 | C9 | O10 | 179.4° | 180.0° |
| C7 | C8 | C9 | C13 | 3.1° | 0.0° |
| HC71 | C7 | C8 | C9 | 177.7° | 180.0° |
| HC71 | C7 | C8 | HC81 | 2.3° | 0.1° |
| C8 | C9 | O10 | C13 | 176.6° | 180.0° |
| C8 | C9 | O10 | C11 | 176.5° | 162.7° |
| C8 | C9 | C13 | O12 | 178.8° | 180.0° |
| C8 | C9 | C13 | C14 | 3.0° | 0.2° |
| HC81 | C8 | C9 | O10 | 0.6° | 0.1° |
| HC81 | C8 | C9 | C13 | 176.9° | 179.9° |
| C9 | O10 | C11 | O12 | 2.0° | 27.1° |
| C9 | O10 | C11 | H111 | 127.3° | 91.5° |
| C9 | O10 | C11 | H112 | 123.3° | 145.7° |
| O10 | C9 | C13 | O12 | 1.8° | 0.0° |
| O10 | C9 | C13 | C14 | 180.0° | 179.8° |
| C13 | C9 | O10 | C11 | 0.2° | 17.3° |
| C9 | C13 | O12 | C11 | 3.0° | 17.2° |
| C9 | C13 | O12 | C14 | 178.0° | 179.8° |
| C9 | C13 | C14 | H141 | 178.1° | 179.7° |
| O10 | C11 | O12 | H111 | 125.3° | 118.5° |
| O10 | C11 | O12 | H112 | 125.2° | 118.6° |
| O10 | C11 | H111 | H112 | 119.7° | 122.8° |
| O10 | C11 | O12 | C13 | 3.1° | 27.1° |
| O12 | C11 | H111 | H112 | 119.7° | 122.9° |
| C11 | O12 | C13 | C14 | 178.9° | 163.0° |
| H111 | C11 | O12 | C13 | 128.4° | 91.5° |
| H112 | C11 | O12 | C13 | 122.1° | 145.7° |
| O12 | C13 | C14 | H141 | 0.3° | 0.1° |
| C16 | C15 | C19 | H151 | 112.6° | 119.9° |
| C15 | C16 | O17 | O18 | 178.9° | 180.0° |
| C15 | C16 | O18 | HXT1 | 180.0° | 179.9° |
| C16 | C15 | C19 | C20 | 57.5° | 60.0° |
| C16 | C15 | C19 | H191 | 67.8° | 60.0° |
| C16 | C15 | C19 | H192 | 177.3° | 180.0° |
| C19 | C15 | C16 | O17 | 89.4° | 83.9° |
| C19 | C15 | C16 | O18 | 91.7° | 96.1° |
| C15 | C19 | C20 | H191 | 125.2° | 120.0° |
| C15 | C19 | C20 | H192 | 125.3° | 120.0° |
| C15 | C19 | H191 | H192 | 117.4° | 120.0° |
| C15 | C19 | C20 | C21 | 87.9° | 90.1° |
| C15 | C19 | C20 | C28 | 92.0° | 90.4° |
| H151 | C15 | C16 | O17 | 153.6° | 156.1° |
| H151 | C15 | C16 | O18 | 25.3° | 23.9° |
| H151 | C15 | C19 | C20 | 55.1° | 60.0° |
| H151 | C15 | C19 | H191 | 179.7° | 180.0° |
| H151 | C15 | C19 | H192 | 70.2° | 60.0° |
| O17 | C16 | O18 | HXT1 | 1.0° | 0.1° |
| C20 | C19 | H191 | H192 | 117.4° | 120.0° |
| C19 | C20 | C21 | C28 | 179.9° | 179.6° |
| C19 | C20 | C21 | C22 | 178.3° | 179.9° |
| C19 | C20 | C21 | H211 | 1.6° | 0.1° |
| C19 | C20 | C28 | C27 | 179.1° | 179.8° |
| C19 | C20 | C28 | H281 | 0.9° | 0.1° |
| H191 | C19 | C20 | C21 | 146.9° | 29.9° |
| H191 | C19 | C20 | C28 | 33.2° | 149.7° |
| H192 | C19 | C20 | C21 | 37.4° | 150.0° |
| H192 | C19 | C20 | C28 | 142.7° | 29.6° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 5.6° | 0.0° |
| C20 | C21 | C22 | H221 | 174.4° | 180.0° |
| C21 | C20 | C28 | C27 | 0.8° | 0.6° |
| C21 | C20 | C28 | H281 | 179.1° | 179.7° |
| C28 | C20 | C21 | C22 | 1.6° | 0.4° |
| C28 | C20 | C21 | H211 | 178.4° | 179.7° |
| C20 | C28 | C27 | C23 | 4.1° | 0.5° |
| C20 | C28 | C27 | O26 | 178.8° | 179.7° |
| C20 | C28 | C27 | H281 | 180.0° | 179.7° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | O24 | 178.9° | 180.0° |
| C21 | C22 | C23 | C27 | 8.8° | 0.0° |
| H211 | C21 | C22 | C23 | 174.4° | 180.0° |
| H211 | C21 | C22 | H221 | 5.6° | 0.0° |
| C22 | C23 | O24 | C27 | 170.9° | 180.0° |
| C22 | C23 | O24 | C25 | 173.4° | 162.7° |
| C22 | C23 | C27 | O26 | 176.0° | 180.0° |
| C22 | C23 | C27 | C28 | 8.2° | 0.2° |
| H221 | C22 | C23 | O24 | 1.1° | 0.0° |
| H221 | C22 | C23 | C27 | 171.2° | 180.0° |
| C23 | O24 | C25 | O26 | 0.1° | 27.1° |
| C23 | O24 | C25 | H251 | 125.1° | 91.4° |
| C23 | O24 | C25 | H252 | 125.4° | 145.7° |
| O24 | C23 | C27 | O26 | 4.2° | 0.1° |
| O24 | C23 | C27 | C28 | 179.9° | 179.7° |
| C27 | C23 | O24 | C25 | 2.5° | 17.3° |
| C23 | C27 | O26 | C25 | 4.0° | 17.2° |
| C23 | C27 | O26 | C28 | 175.2° | 179.8° |
| C23 | C27 | C28 | H281 | 175.9° | 179.7° |
| O24 | C25 | O26 | H251 | 125.3° | 118.5° |
| O24 | C25 | O26 | H252 | 125.3° | 118.6° |
| O24 | C25 | H251 | H252 | 119.8° | 122.9° |
| O24 | C25 | O26 | C27 | 2.4° | 27.1° |
| O26 | C25 | H251 | H252 | 119.7° | 122.9° |
| C25 | O26 | C27 | C28 | 179.2° | 163.0° |
| H251 | C25 | O26 | C27 | 127.7° | 91.4° |
| H252 | C25 | O26 | C27 | 122.9° | 145.7° |
| O26 | C27 | C28 | H281 | 1.1° | 0.0° |
