18W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5B | C4B | doub | 1.22Å | 1.32Å | |
| CHA | C1A | sing | 1.51Å | 1.49Å | |
| O3B | C9B | doub | 1.21Å | 1.28Å | |
| C4B | NB | sing | 1.35Å | 1.35Å | |
| C4B | C3B | sing | 1.41Å | 1.35Å | |
| C1A | NA | sing | 1.36Å | 1.33Å | Aromatic |
| C1A | C2A | doub | 1.36Å | 1.36Å | Aromatic |
| NB | C1B | sing | 1.39Å | 1.41Å | |
| NA | C4A | sing | 1.38Å | 1.35Å | Aromatic |
| O1A | C6A | doub | 1.21Å | 1.23Å | |
| C9B | C8B | sing | 1.51Å | 1.50Å | |
| C9B | O4B | sing | 1.34Å | 1.25Å | |
| C8B | C7B | sing | 1.53Å | 1.58Å | |
| C6A | O2A | sing | 1.34Å | 1.24Å | |
| C6A | C5A | sing | 1.51Å | 1.56Å | |
| C3B | C7B | sing | 1.51Å | 1.55Å | |
| C3B | C2B | doub | 1.36Å | 1.39Å | |
| C2A | C5A | sing | 1.51Å | 1.54Å | |
| C2A | C3A | sing | 1.40Å | 1.40Å | Aromatic |
| C1B | C2B | sing | 1.41Å | 1.36Å | |
| C1B | CHB | doub | 1.38Å | 1.41Å | |
| C4A | C3A | doub | 1.39Å | 1.33Å | Aromatic |
| C4A | CHB | sing | 1.41Å | 1.42Å | |
| C2B | C5B | sing | 1.51Å | 1.56Å | |
| C3A | C7A | sing | 1.51Å | 1.61Å | |
| C5B | C6B | sing | 1.51Å | 1.57Å | |
| C7A | C8A | sing | 1.53Å | 1.50Å | |
| C8A | C9A | sing | 1.51Å | 1.55Å | |
| O2B | C6B | doub | 1.21Å | 1.25Å | |
| C6B | O1B | sing | 1.34Å | 1.27Å | |
| C9A | O3A | doub | 1.21Å | 1.25Å | |
| C9A | O4A | sing | 1.34Å | 1.26Å | |
| O4A | 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 | |
| O2A | 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 | 1.08Å | 1.08Å | |
| C5B | H15 | sing | 1.09Å | 1.10Å | |
| C5B | H16 | sing | 1.09Å | 1.10Å | |
| O1B | H17 | sing | 0.97Å | 0.95Å | |
| C7B | H18 | sing | 1.09Å | 1.10Å | |
| C7B | H19 | sing | 1.09Å | 1.10Å | |
| C8B | H20 | sing | 1.09Å | 1.10Å | |
| C8B | H21 | sing | 1.09Å | 1.10Å | |
| O4B | H22 | sing | 0.97Å | 0.95Å | |
| NB | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5B | C4B | NB | 127.8° | 125.7° |
| O5B | C4B | C3B | 126.4° | 125.6° |
| CHA | C1A | NA | 126.7° | 125.5° |
| CHA | C1A | C2A | 128.3° | 125.5° |
| C1A | CHA | H9 | 109.5° | 109.5° |
| C1A | CHA | H10 | 109.5° | 109.5° |
| C1A | CHA | H11 | 109.5° | 109.5° |
| O3B | C9B | C8B | 115.3° | 120.0° |
| O3B | C9B | O4B | 125.4° | 120.0° |
| NB | C4B | C3B | 105.9° | 108.7° |
| C4B | NB | C1B | 110.8° | 108.3° |
| C4B | NB | H14 | 124.6° | 125.9° |
| C4B | C3B | C7B | 124.2° | 126.0° |
| C4B | C3B | C2B | 110.4° | 108.1° |
| NA | C1A | C2A | 104.9° | 109.0° |
| C1A | NA | C4A | 113.9° | 108.6° |
| C1A | NA | H12 | 123.0° | 125.7° |
| C1A | C2A | C5A | 126.4° | 126.0° |
| C1A | C2A | C3A | 107.2° | 108.0° |
| NB | C1B | C2B | 105.5° | 107.5° |
| NB | C1B | CHB | 126.7° | 126.2° |
| C1B | NB | H14 | 124.6° | 125.8° |
| NA | C4A | C3A | 104.3° | 107.4° |
| NA | C4A | CHB | 126.4° | 126.3° |
| C4A | NA | H12 | 123.0° | 125.7° |
| O1A | C6A | O2A | 122.9° | 120.0° |
| O1A | C6A | C5A | 120.8° | 120.0° |
| C8B | C9B | O4B | 118.9° | 120.0° |
| C9B | C8B | C7B | 113.3° | 109.5° |
| C9B | C8B | H20 | 108.5° | 109.4° |
| C9B | C8B | H21 | 108.5° | 109.5° |
| C9B | O4B | H22 | 109.5° | 117.0° |
| C8B | C7B | C3B | 109.0° | 109.5° |
| C8B | C7B | H18 | 109.6° | 109.5° |
| C8B | C7B | H19 | 109.6° | 109.5° |
| C7B | C8B | H20 | 108.5° | 109.5° |
| C7B | C8B | H21 | 108.5° | 109.5° |
| O2A | C6A | C5A | 116.2° | 120.0° |
| C6A | O2A | H8 | 109.5° | 117.0° |
| C6A | C5A | C2A | 116.7° | 109.5° |
| C6A | C5A | H6 | 107.6° | 109.5° |
| C6A | C5A | H7 | 107.6° | 109.4° |
| C7B | C3B | C2B | 125.3° | 126.0° |
| C3B | C7B | H18 | 109.6° | 109.5° |
| C3B | C7B | H19 | 109.6° | 109.5° |
| C3B | C2B | C1B | 107.4° | 107.5° |
| C3B | C2B | C5B | 127.6° | 126.2° |
| C5A | C2A | C3A | 126.4° | 126.0° |
| C2A | C5A | H6 | 107.6° | 109.5° |
| C2A | C5A | H7 | 107.6° | 109.5° |
| C2A | C3A | C4A | 109.6° | 107.0° |
| C2A | C3A | C7A | 125.4° | 126.5° |
| C2B | C1B | CHB | 127.8° | 126.3° |
| C1B | C2B | C5B | 124.9° | 126.3° |
| C1B | CHB | C4A | 129.3° | 120.0° |
| C1B | CHB | H13 | 115.4° | 119.9° |
| C3A | C4A | CHB | 129.4° | 126.3° |
| C4A | C3A | C7A | 125.0° | 126.5° |
| C4A | CHB | H13 | 115.4° | 120.0° |
| C2B | C5B | C6B | 113.4° | 109.4° |
| C2B | C5B | H15 | 108.5° | 109.5° |
| C2B | C5B | H16 | 108.5° | 109.5° |
| C3A | C7A | C8A | 111.0° | 109.4° |
| C3A | C7A | H4 | 109.1° | 109.5° |
| C3A | C7A | H5 | 109.1° | 109.4° |
| C5B | C6B | O2B | 118.3° | 120.0° |
| C5B | C6B | O1B | 118.4° | 120.0° |
| C6B | C5B | H15 | 108.5° | 109.5° |
| C6B | C5B | H16 | 108.5° | 109.5° |
| C7A | C8A | C9A | 109.1° | 109.4° |
| C7A | C8A | H2 | 109.6° | 109.5° |
| C7A | C8A | H3 | 109.6° | 109.5° |
| C8A | C7A | H4 | 109.1° | 109.5° |
| C8A | C7A | H5 | 109.1° | 109.5° |
| C8A | C9A | O3A | 115.4° | 120.0° |
| C8A | C9A | O4A | 119.5° | 120.0° |
| C9A | C8A | H2 | 109.6° | 109.5° |
| C9A | C8A | H3 | 109.6° | 109.4° |
| O2B | C6B | O1B | 123.1° | 120.0° |
| C6B | O1B | H17 | 109.5° | 117.0° |
| O3A | C9A | O4A | 124.5° | 120.1° |
| C9A | O4A | H1 | 109.5° | 116.9° |
| H2 | C8A | H3 | 109.5° | 109.5° |
| H4 | C7A | H5 | 109.4° | 109.5° |
| H6 | C5A | H7 | 109.5° | 109.4° |
| H9 | CHA | H10 | 109.4° | 109.5° |
| H9 | CHA | H11 | 109.4° | 109.5° |
| H10 | CHA | H11 | 109.5° | 109.4° |
| H15 | C5B | H16 | 109.5° | 109.5° |
| H18 | C7B | H19 | 109.5° | 109.4° |
| H20 | C8B | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5B | C4B | NB | C3B | 178.2° | 179.7° |
| O5B | C4B | NB | C1B | 177.9° | 180.0° |
| O5B | C4B | C3B | C7B | 5.1° | 0.2° |
| O5B | C4B | C3B | C2B | 178.4° | 179.8° |
| O5B | C4B | NB | H14 | 2.1° | 0.1° |
| CHA | C1A | NA | C2A | 177.7° | 179.7° |
| CHA | C1A | NA | C4A | 176.5° | 180.0° |
| CHA | C1A | C2A | C5A | 2.2° | 0.3° |
| CHA | C1A | C2A | C3A | 177.6° | 179.7° |
| 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 | 3.5° | 0.3° |
| O3B | C9B | C8B | O4B | 172.6° | 180.0° |
| O3B | C9B | C8B | C7B | 59.7° | 0.0° |
| O3B | C9B | C8B | H20 | 60.9° | 120.0° |
| O3B | C9B | C8B | H21 | 179.8° | 120.0° |
| O3B | C9B | O4B | H22 | 0.0° | 0.0° |
| C4B | NB | C1B | H14 | 180.0° | 179.9° |
| NB | C4B | C3B | C7B | 176.7° | 180.0° |
| NB | C4B | C3B | C2B | 0.1° | 0.4° |
| C4B | NB | C1B | C2B | 0.6° | 0.0° |
| C4B | NB | C1B | CHB | 179.8° | 179.7° |
| C3B | C4B | NB | C1B | 0.3° | 0.3° |
| C4B | C3B | C7B | C8B | 88.8° | 85.0° |
| C4B | C3B | C7B | C2B | 176.0° | 179.5° |
| C4B | C3B | C2B | C1B | 0.5° | 0.4° |
| C4B | C3B | C2B | C5B | 177.0° | 179.6° |
| C4B | C3B | C7B | H18 | 151.3° | 35.0° |
| C4B | C3B | C7B | H19 | 31.1° | 155.0° |
| C3B | C4B | NB | H14 | 179.7° | 179.8° |
| C1A | NA | C4A | H12 | 180.0° | 179.7° |
| NA | C1A | C2A | C5A | 179.9° | 180.0° |
| NA | C1A | C2A | C3A | 0.1° | 0.0° |
| C1A | NA | C4A | C3A | 1.9° | 0.5° |
| C1A | NA | C4A | CHB | 178.8° | 180.0° |
| NA | C1A | CHA | H9 | 91.4° | 90.0° |
| NA | C1A | CHA | H10 | 148.6° | 150.0° |
| NA | C1A | CHA | H11 | 28.6° | 30.0° |
| C2A | C1A | NA | C4A | 1.3° | 0.3° |
| C1A | C2A | C5A | C6A | 89.7° | 90.0° |
| C1A | C2A | C5A | C3A | 179.8° | 180.0° |
| C1A | C2A | C3A | C4A | 1.1° | 0.3° |
| C1A | C2A | C3A | C7A | 178.7° | 180.0° |
| C1A | C2A | C5A | H6 | 31.3° | 30.1° |
| C1A | C2A | C5A | H7 | 149.2° | 150.0° |
| C2A | C1A | CHA | H9 | 91.4° | 89.7° |
| C2A | C1A | CHA | H10 | 28.6° | 30.3° |
| C2A | C1A | CHA | H11 | 148.6° | 150.3° |
| C2A | C1A | NA | H12 | 178.7° | 180.0° |
| NB | C1B | C2B | C3B | 0.7° | 0.2° |
| NB | C1B | C2B | CHB | 179.2° | 179.7° |
| NB | C1B | CHB | C4A | 22.7° | 7.7° |
| NB | C1B | C2B | C5B | 177.2° | 179.7° |
| NB | C1B | CHB | H13 | 157.3° | 172.5° |
| NA | C4A | C3A | C2A | 1.8° | 0.4° |
| NA | C4A | CHB | C1B | 25.0° | 17.1° |
| NA | C4A | C3A | CHB | 179.3° | 179.5° |
| NA | C4A | C3A | C7A | 179.4° | 179.8° |
| NA | C4A | CHB | H13 | 155.0° | 162.8° |
| O1A | C6A | O2A | C5A | 177.0° | 180.0° |
| O1A | C6A | C5A | C2A | 6.4° | 0.0° |
| O1A | C6A | C5A | H6 | 114.6° | 120.0° |
| O1A | C6A | C5A | H7 | 127.5° | 120.1° |
| O1A | C6A | O2A | H8 | 0.0° | 0.1° |
| C9B | C8B | C7B | H20 | 120.5° | 119.9° |
| C9B | C8B | C7B | H21 | 120.6° | 120.0° |
| C9B | C8B | C7B | C3B | 167.4° | 180.0° |
| C9B | C8B | C7B | H18 | 72.7° | 60.0° |
| C9B | C8B | C7B | H19 | 47.5° | 60.0° |
| C9B | C8B | H20 | H21 | 118.2° | 120.0° |
| C8B | C9B | O4B | H22 | 171.7° | 180.0° |
| O4B | C9B | C8B | C7B | 127.8° | 180.0° |
| O4B | C9B | C8B | H20 | 111.7° | 60.0° |
| O4B | C9B | C8B | H21 | 7.2° | 59.9° |
| C8B | C7B | C3B | H18 | 119.9° | 120.0° |
| C8B | C7B | C3B | H19 | 119.9° | 120.0° |
| C8B | C7B | C3B | C2B | 87.2° | 94.6° |
| C8B | C7B | H18 | H19 | 120.2° | 120.0° |
| C7B | C8B | H20 | H21 | 118.3° | 120.1° |
| O2A | C6A | C5A | C2A | 176.5° | 180.0° |
| O2A | C6A | C5A | H6 | 62.5° | 60.0° |
| O2A | C6A | C5A | H7 | 55.4° | 60.0° |
| C6A | C5A | C2A | H6 | 121.0° | 120.1° |
| C6A | C5A | C2A | H7 | 121.0° | 120.0° |
| C6A | C5A | C2A | C3A | 90.5° | 89.9° |
| C6A | C5A | H6 | H7 | 116.7° | 119.9° |
| C5A | C6A | O2A | H8 | 177.0° | 179.9° |
| C7B | C3B | C2B | C1B | 177.0° | 180.0° |
| C7B | C3B | C2B | C5B | 6.5° | 0.0° |
| C3B | C7B | H18 | H19 | 120.3° | 120.0° |
| C3B | C7B | C8B | H20 | 46.9° | 60.0° |
| C3B | C7B | C8B | H21 | 72.0° | 60.0° |
| C3B | C2B | C1B | C5B | 176.6° | 179.9° |
| C3B | C2B | C1B | CHB | 179.9° | 179.9° |
| C3B | C2B | C5B | C6B | 96.7° | 95.0° |
| C3B | C2B | C5B | H15 | 142.7° | 145.0° |
| C3B | C2B | C5B | H16 | 23.9° | 25.0° |
| C2B | C3B | C7B | H18 | 32.7° | 145.4° |
| C2B | C3B | C7B | H19 | 152.8° | 25.5° |
| C5A | C2A | C3A | C4A | 178.7° | 179.7° |
| C5A | C2A | C3A | C7A | 1.1° | 0.0° |
| C2A | C5A | H6 | H7 | 116.7° | 120.0° |
| C2A | C3A | C4A | C7A | 177.6° | 179.7° |
| C2A | C3A | C4A | CHB | 179.0° | 179.9° |
| C2A | C3A | C7A | C8A | 92.6° | 90.0° |
| C2A | C3A | C7A | H4 | 147.1° | 30.0° |
| C2A | C3A | C7A | H5 | 27.6° | 150.0° |
| C3A | C2A | C5A | H6 | 148.5° | 150.0° |
| C3A | C2A | C5A | H7 | 30.6° | 30.0° |
| C2B | C1B | CHB | C4A | 156.3° | 172.7° |
| C1B | C2B | C5B | C6B | 79.2° | 85.0° |
| C2B | C1B | CHB | H13 | 23.7° | 7.2° |
| C1B | C2B | C5B | H15 | 41.4° | 34.9° |
| C1B | C2B | C5B | H16 | 160.2° | 154.9° |
| C2B | C1B | NB | H14 | 179.3° | 180.0° |
| C1B | CHB | C4A | C3A | 154.1° | 162.4° |
| C1B | CHB | C4A | H13 | 180.0° | 179.9° |
| CHB | C1B | C2B | C5B | 3.6° | 0.0° |
| CHB | C1B | NB | H14 | 0.1° | 0.2° |
| C4A | C3A | C7A | C8A | 90.1° | 90.3° |
| C4A | C3A | C7A | H4 | 30.1° | 149.7° |
| C4A | C3A | C7A | H5 | 149.6° | 29.7° |
| C3A | C4A | NA | H12 | 178.1° | 179.9° |
| C3A | C4A | CHB | H13 | 25.9° | 17.8° |
| CHB | C4A | C3A | C7A | 1.4° | 0.3° |
| CHB | C4A | NA | H12 | 1.2° | 0.4° |
| C2B | C5B | C6B | H15 | 120.6° | 119.9° |
| C2B | C5B | C6B | H16 | 120.6° | 120.1° |
| C2B | C5B | C6B | O2B | 30.2° | 0.0° |
| C2B | C5B | C6B | O1B | 145.4° | 180.0° |
| C2B | C5B | H15 | H16 | 118.2° | 120.0° |
| C3A | C7A | C8A | H4 | 120.2° | 120.0° |
| C3A | C7A | C8A | H5 | 120.2° | 119.9° |
| C3A | C7A | C8A | C9A | 177.4° | 180.0° |
| C3A | C7A | C8A | H2 | 57.5° | 60.0° |
| C3A | C7A | C8A | H3 | 62.6° | 60.1° |
| C3A | C7A | H4 | H5 | 119.3° | 120.0° |
| C5B | C6B | O2B | O1B | 175.4° | 180.0° |
| C6B | C5B | H15 | H16 | 118.2° | 120.0° |
| C5B | C6B | O1B | H17 | 175.4° | 180.0° |
| C7A | C8A | C9A | H2 | 120.0° | 120.0° |
| C7A | C8A | C9A | H3 | 119.9° | 120.0° |
| C7A | C8A | C9A | O3A | 143.7° | 0.0° |
| C7A | C8A | C9A | O4A | 44.0° | 179.7° |
| C7A | C8A | H2 | H3 | 120.2° | 120.0° |
| C8A | C7A | H4 | H5 | 119.3° | 120.0° |
| C8A | C9A | O3A | O4A | 171.8° | 179.8° |
| C8A | C9A | O4A | H1 | 171.5° | 179.7° |
| C9A | C8A | H2 | H3 | 120.2° | 120.0° |
| C9A | C8A | C7A | H4 | 62.3° | 60.0° |
| C9A | C8A | C7A | H5 | 57.2° | 60.1° |
| O2B | C6B | C5B | H15 | 150.8° | 120.0° |
| O2B | C6B | C5B | H16 | 90.4° | 120.1° |
| O2B | C6B | O1B | H17 | 0.0° | 0.0° |
| O1B | C6B | C5B | H15 | 24.8° | 60.0° |
| O1B | C6B | C5B | H16 | 94.0° | 60.0° |
| O3A | C9A | O4A | H1 | 0.0° | 0.1° |
| O3A | C9A | C8A | H2 | 23.8° | 120.0° |
| O3A | C9A | C8A | H3 | 96.4° | 120.0° |
| O4A | C9A | C8A | H2 | 164.0° | 60.2° |
| O4A | C9A | C8A | H3 | 75.9° | 59.8° |
| H2 | C8A | C7A | H4 | 177.7° | 180.0° |
| H2 | C8A | C7A | H5 | 62.7° | 60.0° |
| H3 | C8A | C7A | H4 | 57.6° | 59.9° |
| H3 | C8A | C7A | H5 | 177.1° | 180.0° |
| H9 | CHA | H10 | H11 | 119.9° | 120.0° |
| H18 | C7B | C8B | H20 | 166.8° | 179.9° |
| H18 | C7B | C8B | H21 | 47.9° | 60.0° |
| H19 | C7B | C8B | H20 | 73.1° | 60.0° |
| H19 | C7B | C8B | H21 | 168.0° | 180.0° |
