DXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.20Å | |
| C1 | C9A | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C9A | C4A | doub | 1.41Å | 1.42Å | Aromatic |
| C9A | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.52Å | 1.54Å | |
| C3 | C1S | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C4A | sing | 1.51Å | 1.50Å | |
| C4 | H4A | sing | 1.09Å | 1.11Å | |
| C4 | H4E | sing | 1.09Å | 1.11Å | |
| C4A | C10 | sing | 1.36Å | 1.41Å | Aromatic |
| C10 | C5A | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C5A | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5A | C8A | sing | 1.42Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | CC7 | sing | 1.51Å | 1.47Å | |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| CC7 | HM71 | sing | 1.09Å | 1.12Å | |
| CC7 | HM72 | sing | 1.09Å | 1.12Å | |
| CC7 | HM73 | sing | 1.09Å | 1.12Å | |
| C8 | O8 | sing | 1.36Å | 1.37Å | |
| C8 | C8A | sing | 1.41Å | 1.41Å | Aromatic |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C8A | C9 | doub | 1.41Å | 1.38Å | Aromatic |
| C9 | O9 | sing | 1.35Å | 1.36Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| CME | O1S | sing | 1.43Å | 1.41Å | |
| CME | HM11 | sing | 1.09Å | 1.11Å | |
| CME | HM12 | sing | 1.09Å | 1.12Å | |
| CME | HM13 | sing | 1.09Å | 1.11Å | |
| C1S | O1S | sing | 1.43Å | 1.42Å | |
| C1S | C2S | sing | 1.51Å | 1.54Å | |
| C1S | HS1 | sing | 1.09Å | 1.12Å | |
| C2S | O2S | doub | 1.21Å | 1.20Å | |
| C2S | C3S | sing | 1.51Å | 1.49Å | |
| C3S | O3S | sing | 1.43Å | 1.42Å | |
| C3S | C4S | sing | 1.53Å | 1.54Å | |
| C3S | HS3 | sing | 1.09Å | 1.11Å | |
| O3S | HO3 | sing | 0.97Å | 0.95Å | |
| C4S | O4S | sing | 1.43Å | 1.41Å | |
| C4S | C5S | sing | 1.53Å | 1.54Å | |
| C4S | HS4 | sing | 1.09Å | 1.11Å | |
| O4S | HO4 | sing | 0.97Å | 0.95Å | |
| C5S | HM51 | sing | 1.09Å | 1.11Å | |
| C5S | HM52 | sing | 1.09Å | 1.12Å | |
| C5S | HM53 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C9A | 119.5° | 121.1° |
| O1 | C1 | C2 | 122.5° | 121.2° |
| C9A | C1 | C2 | 117.9° | 117.7° |
| C1 | C9A | C4A | 121.6° | 120.1° |
| C1 | C9A | C9 | 119.2° | 119.3° |
| C1 | C2 | C3 | 106.0° | 107.5° |
| C1 | C2 | H21 | 113.5° | 109.9° |
| C1 | C2 | H22 | 113.5° | 109.9° |
| C4A | C9A | C9 | 119.2° | 120.6° |
| C9A | C4A | C4 | 121.1° | 121.3° |
| C9A | C4A | C10 | 120.3° | 120.2° |
| C9A | C9 | C8A | 120.8° | 119.4° |
| C9A | C9 | O9 | 124.0° | 120.3° |
| C3 | C2 | H21 | 113.5° | 109.9° |
| C3 | C2 | H22 | 113.5° | 109.8° |
| C2 | C3 | C4 | 110.4° | 109.4° |
| C2 | C3 | C1S | 114.9° | 109.5° |
| C2 | C3 | H3 | 106.4° | 109.4° |
| H21 | C2 | H22 | 97.0° | 109.9° |
| C4 | C3 | C1S | 113.4° | 109.5° |
| C4 | C3 | H3 | 108.2° | 109.5° |
| C3 | C4 | C4A | 106.2° | 111.3° |
| C3 | C4 | H4A | 113.4° | 109.1° |
| C3 | C4 | H4E | 113.4° | 109.2° |
| C1S | C3 | H3 | 102.8° | 109.4° |
| C3 | C1S | O1S | 113.1° | 109.5° |
| C3 | C1S | C2S | 109.9° | 109.5° |
| C3 | C1S | HS1 | 106.7° | 109.4° |
| C4A | C4 | H4A | 113.5° | 109.1° |
| C4A | C4 | H4E | 113.4° | 109.2° |
| C4 | C4A | C10 | 118.6° | 118.6° |
| H4A | C4 | H4E | 97.1° | 109.0° |
| C4A | C10 | C5A | 118.0° | 120.7° |
| C4A | C10 | H10 | 121.5° | 119.7° |
| C5A | C10 | H10 | 120.5° | 119.6° |
| C10 | C5A | C5 | 118.7° | 120.9° |
| C10 | C5A | C8A | 122.1° | 119.8° |
| C5 | C5A | C8A | 118.9° | 119.3° |
| C5A | C5 | C6 | 120.8° | 120.0° |
| C5A | C5 | H5 | 119.6° | 120.0° |
| C5A | C8A | C8 | 119.1° | 119.5° |
| C5A | C8A | C9 | 119.6° | 119.3° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.6° | 121.1° |
| C5 | C6 | H6 | 120.0° | 119.4° |
| C7 | C6 | H6 | 119.4° | 119.5° |
| C6 | C7 | CC7 | 121.6° | 119.6° |
| C6 | C7 | C8 | 119.9° | 120.6° |
| CC7 | C7 | C8 | 118.5° | 119.8° |
| C7 | CC7 | HM71 | 121.7° | 109.5° |
| C7 | CC7 | HM72 | 107.9° | 109.5° |
| C7 | CC7 | HM73 | 107.9° | 109.4° |
| C7 | C8 | O8 | 117.1° | 120.2° |
| C7 | C8 | C8A | 120.5° | 119.5° |
| HM71 | CC7 | HM72 | 107.9° | 109.4° |
| HM71 | CC7 | HM73 | 107.8° | 109.4° |
| HM72 | CC7 | HM73 | 102.0° | 109.5° |
| O8 | C8 | C8A | 122.4° | 120.3° |
| C8 | O8 | HO8 | 117.1° | 106.8° |
| C8 | C8A | C9 | 121.1° | 121.2° |
| C8A | C9 | O9 | 114.4° | 120.3° |
| C9 | O9 | HO9 | 124.0° | 106.8° |
| O1S | CME | HM11 | 115.3° | 109.5° |
| O1S | CME | HM12 | 110.1° | 109.4° |
| O1S | CME | HM13 | 110.1° | 109.5° |
| CME | O1S | C1S | 115.3° | 106.8° |
| HM11 | CME | HM12 | 110.1° | 109.4° |
| HM11 | CME | HM13 | 110.1° | 109.5° |
| HM12 | CME | HM13 | 100.1° | 109.4° |
| O1S | C1S | C2S | 109.5° | 109.5° |
| O1S | C1S | HS1 | 107.2° | 109.5° |
| C2S | C1S | HS1 | 110.4° | 109.5° |
| C1S | C2S | O2S | 121.1° | 120.0° |
| C1S | C2S | C3S | 117.4° | 120.0° |
| O2S | C2S | C3S | 121.5° | 120.0° |
| C2S | C3S | O3S | 113.9° | 109.5° |
| C2S | C3S | C4S | 108.6° | 109.5° |
| C2S | C3S | HS3 | 107.6° | 109.5° |
| O3S | C3S | C4S | 111.3° | 109.5° |
| O3S | C3S | HS3 | 104.8° | 109.4° |
| C3S | O3S | HO3 | 114.0° | 106.8° |
| C4S | C3S | HS3 | 110.5° | 109.5° |
| C3S | C4S | O4S | 110.8° | 109.4° |
| C3S | C4S | C5S | 112.4° | 109.4° |
| C3S | C4S | HS4 | 105.6° | 109.5° |
| O4S | C4S | C5S | 106.6° | 109.5° |
| O4S | C4S | HS4 | 111.5° | 109.5° |
| C4S | O4S | HO4 | 110.9° | 106.9° |
| C5S | C4S | HS4 | 110.0° | 109.5° |
| C4S | C5S | HM51 | 112.4° | 109.4° |
| C4S | C5S | HM52 | 111.1° | 109.5° |
| C4S | C5S | HM53 | 111.1° | 109.5° |
| HM51 | C5S | HM52 | 111.1° | 109.4° |
| HM51 | C5S | HM53 | 111.2° | 109.5° |
| HM52 | C5S | HM53 | 99.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C9A | C2 | 176.5° | 179.9° |
| O1 | C1 | C9A | C4A | 174.1° | 168.2° |
| O1 | C1 | C9A | C9 | 3.9° | 11.7° |
| O1 | C1 | C2 | C3 | 143.4° | 137.2° |
| O1 | C1 | C2 | H21 | 91.3° | 17.7° |
| O1 | C1 | C2 | H22 | 18.2° | 103.3° |
| C1 | C9A | C4A | C9 | 178.0° | 179.9° |
| C9A | C1 | C2 | C3 | 33.0° | 42.8° |
| C9A | C1 | C2 | H21 | 92.3° | 162.4° |
| C9A | C1 | C2 | H22 | 158.2° | 76.6° |
| C1 | C9A | C4A | C4 | 1.5° | 0.9° |
| C1 | C9A | C4A | C10 | 177.1° | 179.4° |
| C1 | C9A | C9 | C8A | 179.3° | 179.7° |
| C1 | C9A | C9 | O9 | 10.2° | 0.3° |
| C2 | C1 | C9A | C4A | 2.4° | 11.9° |
| C2 | C1 | C9A | C9 | 179.6° | 168.2° |
| C1 | C2 | C3 | H21 | 125.3° | 119.5° |
| C1 | C2 | C3 | H22 | 125.2° | 119.5° |
| C1 | C2 | H21 | H22 | 119.4° | 121.0° |
| C1 | C2 | C3 | C4 | 65.4° | 64.2° |
| C1 | C2 | C3 | C1S | 164.9° | 175.7° |
| C1 | C2 | C3 | H3 | 51.8° | 55.8° |
| C9A | C4A | C4 | C3 | 31.2° | 22.8° |
| C9A | C4A | C4 | C10 | 178.6° | 179.7° |
| C9A | C4A | C4 | H4A | 94.1° | 97.7° |
| C9A | C4A | C4 | H4E | 156.4° | 143.4° |
| C9A | C4A | C10 | C5A | 1.4° | 0.4° |
| C9A | C4A | C10 | H10 | 178.6° | 179.6° |
| C4A | C9A | C9 | C8A | 1.3° | 0.2° |
| C4A | C9A | C9 | O9 | 167.9° | 179.8° |
| C9 | C9A | C4A | C4 | 179.5° | 179.2° |
| C9 | C9A | C4A | C10 | 0.9° | 0.5° |
| C9A | C9 | C8A | C5A | 2.8° | 0.2° |
| C9A | C9 | C8A | C8 | 178.2° | 179.8° |
| C9A | C9 | C8A | O9 | 170.1° | 180.0° |
| C9A | C9 | O9 | HO9 | 180.0° | 90.0° |
| C3 | C2 | H21 | H22 | 119.5° | 120.9° |
| C2 | C3 | C4 | C1S | 130.6° | 120.1° |
| C2 | C3 | C4 | H3 | 116.0° | 119.9° |
| C2 | C3 | C1S | H3 | 115.1° | 120.0° |
| C2 | C3 | C4 | C4A | 64.5° | 54.6° |
| C2 | C3 | C4 | H4A | 60.8° | 65.8° |
| C2 | C3 | C4 | H4E | 170.3° | 175.2° |
| C2 | C3 | C1S | O1S | 66.4° | 174.6° |
| C2 | C3 | C1S | C2S | 170.9° | 65.3° |
| C2 | C3 | C1S | HS1 | 51.2° | 54.6° |
| H21 | C2 | C3 | C4 | 59.9° | 176.3° |
| H21 | C2 | C3 | C1S | 69.8° | 56.2° |
| H21 | C2 | C3 | H3 | 177.1° | 63.8° |
| H22 | C2 | C3 | C4 | 169.4° | 55.3° |
| H22 | C2 | C3 | C1S | 39.7° | 64.8° |
| H22 | C2 | C3 | H3 | 73.4° | 175.3° |
| C4 | C3 | C1S | H3 | 116.6° | 120.0° |
| C3 | C4 | C4A | H4A | 125.3° | 120.4° |
| C3 | C4 | C4A | H4E | 125.2° | 120.6° |
| C3 | C4 | H4A | H4E | 119.4° | 119.1° |
| C3 | C4 | C4A | C10 | 147.4° | 157.6° |
| C4 | C3 | C1S | O1S | 61.9° | 54.6° |
| C4 | C3 | C1S | C2S | 60.9° | 174.6° |
| C4 | C3 | C1S | HS1 | 179.4° | 65.4° |
| C1S | C3 | C4 | C4A | 165.0° | 174.7° |
| C1S | C3 | C4 | H4A | 69.8° | 54.3° |
| C1S | C3 | C4 | H4E | 39.7° | 64.7° |
| C3 | C1S | O1S | CME | 86.7° | 125.2° |
| C3 | C1S | O1S | C2S | 122.9° | 120.1° |
| C3 | C1S | O1S | HS1 | 117.3° | 119.9° |
| C3 | C1S | C2S | HS1 | 117.4° | 120.0° |
| C3 | C1S | C2S | O2S | 18.5° | 90.0° |
| C3 | C1S | C2S | C3S | 159.8° | 90.0° |
| H3 | C3 | C4 | C4A | 51.6° | 65.3° |
| H3 | C3 | C4 | H4A | 176.8° | 174.2° |
| H3 | C3 | C4 | H4E | 73.7° | 55.3° |
| H3 | C3 | C1S | O1S | 178.5° | 65.4° |
| H3 | C3 | C1S | C2S | 55.8° | 54.6° |
| H3 | C3 | C1S | HS1 | 64.0° | 174.6° |
| C4A | C4 | H4A | H4E | 119.4° | 119.1° |
| C4 | C4A | C10 | C5A | 180.0° | 179.3° |
| C4 | C4A | C10 | H10 | 0.1° | 0.7° |
| H4A | C4 | C4A | C10 | 87.3° | 82.0° |
| H4E | C4 | C4A | C10 | 22.2° | 36.9° |
| C4A | C10 | C5A | H10 | 180.0° | 180.0° |
| C4A | C10 | C5A | C5 | 174.3° | 180.0° |
| C4A | C10 | C5A | C8A | 0.2° | 0.0° |
| C10 | C5A | C5 | C8A | 174.7° | 180.0° |
| C10 | C5A | C5 | C6 | 174.3° | 179.7° |
| C10 | C5A | C5 | H5 | 5.6° | 0.3° |
| C10 | C5A | C8A | C8 | 177.8° | 179.7° |
| C10 | C5A | C8A | C9 | 2.3° | 0.3° |
| H10 | C10 | C5A | C5 | 5.6° | 0.0° |
| H10 | C10 | C5A | C8A | 179.9° | 180.0° |
| C5A | C5 | C6 | H5 | 180.0° | 179.9° |
| C5A | C5 | C6 | C7 | 4.1° | 0.1° |
| C5A | C5 | C6 | H6 | 175.8° | 179.9° |
| C5 | C5A | C8A | C8 | 3.3° | 0.3° |
| C5 | C5A | C8A | C9 | 172.2° | 179.7° |
| C8A | C5A | C5 | C6 | 0.4° | 0.3° |
| C8A | C5A | C5 | H5 | 179.7° | 179.7° |
| C5A | C8A | C8 | C7 | 3.4° | 0.2° |
| C5A | C8A | C8 | O8 | 173.6° | 179.8° |
| C5A | C8A | C8 | C9 | 175.5° | 180.0° |
| C5A | C8A | C9 | O9 | 167.3° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | CC7 | 176.0° | 179.9° |
| C5 | C6 | C7 | C8 | 4.0° | 0.1° |
| H5 | C5 | C6 | C7 | 175.9° | 179.9° |
| H5 | C5 | C6 | H6 | 4.1° | 0.2° |
| C6 | C7 | CC7 | C8 | 180.0° | 180.0° |
| C6 | C7 | CC7 | HM71 | 180.0° | 90.0° |
| C6 | C7 | CC7 | HM72 | 54.7° | 30.0° |
| C6 | C7 | CC7 | HM73 | 54.7° | 150.1° |
| C6 | C7 | C8 | O8 | 177.4° | 180.0° |
| C6 | C7 | C8 | C8A | 0.3° | 0.0° |
| H6 | C6 | C7 | CC7 | 4.1° | 0.1° |
| H6 | C6 | C7 | C8 | 175.9° | 180.0° |
| C7 | CC7 | HM71 | HM72 | 125.3° | 120.0° |
| C7 | CC7 | HM71 | HM73 | 125.3° | 120.0° |
| C7 | CC7 | HM72 | HM73 | 113.5° | 120.0° |
| CC7 | C7 | C8 | O8 | 2.6° | 0.0° |
| CC7 | C7 | C8 | C8A | 179.7° | 180.0° |
| C8 | C7 | CC7 | HM71 | 0.0° | 90.0° |
| C8 | C7 | CC7 | HM72 | 125.3° | 150.0° |
| C8 | C7 | CC7 | HM73 | 125.3° | 30.0° |
| C7 | C8 | O8 | C8A | 177.1° | 179.9° |
| C7 | C8 | O8 | HO8 | 179.9° | 90.0° |
| C7 | C8 | C8A | C9 | 172.1° | 179.9° |
| HM71 | CC7 | HM72 | HM73 | 113.4° | 120.0° |
| O8 | C8 | C8A | C9 | 11.0° | 0.2° |
| C8A | C8 | O8 | HO8 | 3.0° | 90.0° |
| C8 | C8A | C9 | O9 | 8.1° | 0.2° |
| C8A | C9 | O9 | HO9 | 10.2° | 90.0° |
| O1S | CME | HM11 | HM12 | 125.3° | 120.0° |
| O1S | CME | HM11 | HM13 | 125.3° | 120.1° |
| O1S | CME | HM12 | HM13 | 115.9° | 120.0° |
| CME | O1S | C1S | C2S | 150.4° | 114.8° |
| CME | O1S | C1S | HS1 | 30.6° | 5.2° |
| HM11 | CME | HM12 | HM13 | 115.9° | 120.0° |
| HM11 | CME | O1S | C1S | 180.0° | 175.1° |
| HM12 | CME | O1S | C1S | 54.7° | 64.9° |
| HM13 | CME | O1S | C1S | 54.7° | 55.0° |
| O1S | C1S | C2S | HS1 | 117.8° | 120.0° |
| O1S | C1S | C2S | O2S | 143.3° | 30.0° |
| O1S | C1S | C2S | C3S | 35.1° | 150.0° |
| C1S | C2S | O2S | C3S | 178.3° | 180.0° |
| C1S | C2S | C3S | O3S | 128.5° | 149.9° |
| C1S | C2S | C3S | C4S | 106.9° | 90.0° |
| C1S | C2S | C3S | HS3 | 12.8° | 30.0° |
| HS1 | C1S | C2S | O2S | 98.9° | 150.0° |
| HS1 | C1S | C2S | C3S | 82.7° | 30.0° |
| O2S | C2S | C3S | O3S | 53.2° | 30.0° |
| O2S | C2S | C3S | C4S | 71.5° | 90.0° |
| O2S | C2S | C3S | HS3 | 168.9° | 149.9° |
| C2S | C3S | O3S | C4S | 123.2° | 120.0° |
| C2S | C3S | O3S | HS3 | 117.3° | 119.9° |
| C2S | C3S | C4S | HS3 | 117.8° | 120.0° |
| C2S | C3S | O3S | HO3 | 180.0° | 60.0° |
| C2S | C3S | C4S | O4S | 54.9° | 60.0° |
| C2S | C3S | C4S | C5S | 64.3° | 180.0° |
| C2S | C3S | C4S | HS4 | 175.8° | 60.0° |
| O3S | C3S | C4S | HS3 | 116.0° | 119.9° |
| O3S | C3S | C4S | O4S | 71.4° | 179.9° |
| O3S | C3S | C4S | C5S | 169.5° | 60.0° |
| O3S | C3S | C4S | HS4 | 49.6° | 60.0° |
| C4S | C3S | O3S | HO3 | 56.8° | 60.0° |
| C3S | C4S | O4S | C5S | 122.6° | 119.9° |
| C3S | C4S | O4S | HS4 | 117.4° | 120.1° |
| C3S | C4S | C5S | HS4 | 117.4° | 120.0° |
| C3S | C4S | O4S | HO4 | 180.0° | 60.0° |
| C3S | C4S | C5S | HM51 | 179.9° | 180.0° |
| C3S | C4S | C5S | HM52 | 54.7° | 60.0° |
| C3S | C4S | C5S | HM53 | 54.7° | 60.0° |
| HS3 | C3S | O3S | HO3 | 62.7° | 179.9° |
| HS3 | C3S | C4S | O4S | 172.7° | 60.0° |
| HS3 | C3S | C4S | C5S | 53.5° | 60.0° |
| HS3 | C3S | C4S | HS4 | 66.4° | 180.0° |
| O4S | C4S | C5S | HS4 | 121.0° | 120.0° |
| O4S | C4S | C5S | HM51 | 58.4° | 60.0° |
| O4S | C4S | C5S | HM52 | 66.9° | 59.9° |
| O4S | C4S | C5S | HM53 | 176.3° | 180.0° |
| C5S | C4S | O4S | HO4 | 57.4° | 59.9° |
| C4S | C5S | HM51 | HM52 | 125.2° | 120.0° |
| C4S | C5S | HM51 | HM53 | 125.3° | 120.0° |
| C4S | C5S | HM52 | HM53 | 117.0° | 120.1° |
| HS4 | C4S | O4S | HO4 | 62.6° | 180.0° |
| HS4 | C4S | C5S | HM51 | 62.7° | 60.0° |
| HS4 | C4S | C5S | HM52 | 172.1° | 179.9° |
| HS4 | C4S | C5S | HM53 | 62.7° | 60.0° |
| HM51 | C5S | HM52 | HM53 | 117.1° | 120.0° |
