SW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.38Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C03 | C04 | sing | 1.53Å | 1.49Å | |
| C04 | C05 | sing | 1.53Å | 1.50Å | |
| C04 | C06 | sing | 1.53Å | 1.49Å | |
| C05 | C06 | sing | 1.53Å | 1.50Å | |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | N09 | doub | 1.32Å | 1.36Å | Aromatic |
| N09 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.43Å | |
| C11 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| O12 | C13 | sing | 1.43Å | 1.39Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.54Å | 1.47Å | |
| C14 | N17 | sing | 1.48Å | 1.46Å | |
| C15 | C16 | sing | 1.54Å | 1.46Å | |
| C16 | N17 | sing | 1.48Å | 1.46Å | |
| O01 | H01 | sing | 0.97Å | 0.95Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N17 | H17 | sing | 1.01Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 116.3° | 109.5° |
| C02 | O01 | H01 | 109.5° | 114.0° |
| O01 | C02 | H021 | 107.8° | 109.5° |
| O01 | C02 | H022 | 107.8° | 109.4° |
| C02 | C03 | C04 | 113.5° | 109.4° |
| C03 | C02 | H021 | 107.7° | 109.5° |
| C03 | C02 | H022 | 107.7° | 109.5° |
| C02 | C03 | H031 | 108.5° | 109.5° |
| C02 | C03 | H032 | 108.5° | 109.5° |
| C03 | C04 | C05 | 112.4° | 117.5° |
| C03 | C04 | C06 | 110.3° | 117.5° |
| C04 | C03 | H031 | 108.4° | 109.5° |
| C04 | C03 | H032 | 108.5° | 109.4° |
| C03 | C04 | H04 | 119.9° | 115.5° |
| C05 | C04 | C06 | 60.4° | 60.0° |
| C04 | C05 | C06 | 59.6° | 60.0° |
| C05 | C04 | H04 | 119.8° | 117.5° |
| C04 | C05 | H051 | 120.1° | 117.5° |
| C04 | C05 | H052 | 120.1° | 117.5° |
| C04 | C06 | C05 | 60.0° | 60.0° |
| C04 | C06 | C07 | 156.7° | 117.5° |
| C06 | C04 | H04 | 119.9° | 117.6° |
| C04 | C06 | H06 | 101.7° | 117.5° |
| C05 | C06 | C07 | 118.7° | 117.5° |
| C06 | C05 | H051 | 120.1° | 117.5° |
| C06 | C05 | H052 | 120.1° | 117.5° |
| C05 | C06 | H06 | 101.6° | 117.5° |
| C06 | C07 | C08 | 124.5° | 120.4° |
| C06 | C07 | C18 | 114.9° | 120.4° |
| C07 | C06 | H06 | 101.3° | 115.6° |
| C08 | C07 | C18 | 120.6° | 119.3° |
| C07 | C08 | N09 | 118.0° | 120.9° |
| C07 | C08 | H08 | 121.0° | 119.6° |
| C07 | C18 | C11 | 120.7° | 118.4° |
| C07 | C18 | H18 | 119.7° | 120.9° |
| C08 | N09 | C10 | 122.7° | 121.8° |
| N09 | C08 | H08 | 121.0° | 119.5° |
| N09 | C10 | C11 | 120.3° | 120.7° |
| N09 | C10 | H10 | 119.8° | 119.7° |
| C10 | C11 | O12 | 123.5° | 120.5° |
| C10 | C11 | C18 | 117.7° | 119.0° |
| C11 | C10 | H10 | 119.8° | 119.7° |
| O12 | C11 | C18 | 118.8° | 120.5° |
| C11 | O12 | C13 | 120.5° | 117.0° |
| C11 | C18 | H18 | 119.7° | 120.8° |
| O12 | C13 | C14 | 112.6° | 109.5° |
| O12 | C13 | H131 | 108.7° | 109.4° |
| O12 | C13 | H132 | 108.7° | 109.4° |
| C13 | C14 | C15 | 107.9° | 113.8° |
| C13 | C14 | N17 | 108.0° | 113.7° |
| C14 | C13 | H131 | 108.7° | 109.5° |
| C14 | C13 | H132 | 108.7° | 109.5° |
| C13 | C14 | H14 | 115.6° | 113.0° |
| C15 | C14 | N17 | 89.6° | 86.2° |
| C14 | C15 | C16 | 90.1° | 86.3° |
| C15 | C14 | H14 | 116.3° | 113.8° |
| C14 | C15 | H151 | 114.1° | 113.7° |
| C14 | C15 | H152 | 114.1° | 113.7° |
| C14 | N17 | C16 | 90.2° | 90.7° |
| N17 | C14 | H14 | 116.4° | 113.8° |
| C14 | N17 | H17 | 114.0° | 111.0° |
| C15 | C16 | N17 | 89.9° | 86.2° |
| C16 | C15 | H151 | 114.0° | 113.8° |
| C16 | C15 | H152 | 114.1° | 113.8° |
| C15 | C16 | H161 | 114.1° | 113.8° |
| C15 | C16 | H162 | 114.1° | 113.7° |
| C16 | N17 | H17 | 114.0° | 111.0° |
| N17 | C16 | H161 | 114.1° | 113.8° |
| N17 | C16 | H162 | 114.1° | 113.8° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 115.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 113.0° |
| H161 | C16 | H162 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H021 | 121.0° | 120.0° |
| O01 | C02 | C03 | H022 | 121.0° | 120.0° |
| O01 | C02 | C03 | C04 | 28.6° | 180.0° |
| O01 | C02 | H021 | H022 | 116.9° | 120.0° |
| O01 | C02 | C03 | H031 | 149.2° | 60.0° |
| O01 | C02 | C03 | H032 | 92.0° | 60.0° |
| C02 | C03 | C04 | H031 | 120.6° | 120.0° |
| C02 | C03 | C04 | H032 | 120.6° | 120.0° |
| C02 | C03 | C04 | C05 | 142.1° | 116.4° |
| C02 | C03 | C04 | C06 | 152.6° | 175.0° |
| C03 | C02 | O01 | H01 | 180.0° | 180.0° |
| C03 | C02 | H021 | H022 | 116.9° | 120.1° |
| C02 | C03 | H031 | H032 | 118.2° | 120.0° |
| C02 | C03 | C04 | H04 | 6.9° | 29.2° |
| C03 | C04 | C05 | C06 | 101.4° | 107.5° |
| C03 | C04 | C05 | H04 | 149.0° | 144.9° |
| C03 | C04 | C06 | H04 | 145.7° | 145.1° |
| C03 | C04 | C06 | C07 | 161.5° | 145.0° |
| C04 | C03 | C02 | H021 | 92.3° | 60.0° |
| C04 | C03 | C02 | H022 | 149.6° | 60.0° |
| C04 | C03 | H031 | H032 | 118.1° | 120.0° |
| C03 | C04 | C05 | H051 | 149.3° | 145.0° |
| C03 | C04 | C05 | H052 | 8.0° | 0.0° |
| C03 | C04 | C06 | H06 | 8.1° | 0.0° |
| C05 | C04 | C06 | H04 | 109.4° | 107.4° |
| C04 | C05 | C06 | H051 | 109.4° | 107.5° |
| C04 | C05 | C06 | H052 | 109.4° | 107.5° |
| C05 | C04 | C06 | C07 | 93.6° | 107.5° |
| C05 | C04 | C03 | H031 | 21.5° | 3.6° |
| C05 | C04 | C03 | H032 | 97.3° | 123.6° |
| C04 | C05 | H051 | H052 | 145.0° | 145.7° |
| C05 | C04 | C06 | H06 | 96.7° | 107.5° |
| C04 | C06 | C07 | H06 | 169.6° | 145.7° |
| C04 | C06 | C07 | C08 | 164.8° | 60.0° |
| C04 | C06 | C07 | C18 | 16.2° | 120.3° |
| C06 | C04 | C03 | H031 | 86.8° | 65.0° |
| C06 | C04 | C03 | H032 | 32.0° | 55.0° |
| C05 | C06 | C07 | H06 | 110.0° | 145.7° |
| C05 | C06 | C07 | C08 | 84.5° | 8.6° |
| C05 | C06 | C07 | C18 | 96.6° | 171.1° |
| C06 | C05 | H051 | H052 | 144.9° | 145.7° |
| C06 | C07 | C08 | C18 | 178.9° | 179.7° |
| C06 | C07 | C08 | N09 | 179.8° | 179.9° |
| C06 | C07 | C18 | C11 | 179.9° | 179.7° |
| C07 | C06 | C04 | H04 | 15.8° | 0.0° |
| C07 | C06 | C05 | H051 | 43.8° | 0.0° |
| C07 | C06 | C05 | H052 | 97.4° | 145.0° |
| C06 | C07 | C08 | H08 | 0.3° | 0.0° |
| C06 | C07 | C18 | H18 | 0.1° | 0.0° |
| C07 | C08 | N09 | H08 | 180.0° | 179.9° |
| C07 | C08 | N09 | C10 | 0.2° | 0.1° |
| C08 | C07 | C18 | C11 | 0.9° | 0.6° |
| C08 | C07 | C06 | H06 | 25.6° | 154.3° |
| C08 | C07 | C18 | H18 | 179.1° | 179.7° |
| C18 | C07 | C08 | N09 | 0.9° | 0.3° |
| C07 | C18 | C11 | C10 | 0.2° | 0.6° |
| C07 | C18 | C11 | O12 | 179.4° | 179.7° |
| C07 | C18 | C11 | H18 | 180.0° | 179.7° |
| C18 | C07 | C06 | H06 | 153.4° | 25.4° |
| C18 | C07 | C08 | H08 | 179.2° | 179.7° |
| C08 | N09 | C10 | C11 | 0.5° | 0.1° |
| C08 | N09 | C10 | H10 | 179.5° | 180.0° |
| N09 | C10 | C11 | H10 | 180.0° | 179.9° |
| N09 | C10 | C11 | O12 | 178.7° | 179.9° |
| N09 | C10 | C11 | C18 | 0.5° | 0.4° |
| C10 | N09 | C08 | H08 | 179.8° | 180.0° |
| C10 | C11 | O12 | C18 | 179.2° | 179.7° |
| C10 | C11 | O12 | C13 | 156.1° | 0.0° |
| C10 | C11 | C18 | H18 | 179.8° | 179.7° |
| C11 | O12 | C13 | C14 | 170.6° | 180.0° |
| O12 | C11 | C18 | H18 | 0.6° | 0.0° |
| O12 | C11 | C10 | H10 | 1.3° | 0.1° |
| C11 | O12 | C13 | H131 | 68.9° | 60.0° |
| C11 | O12 | C13 | H132 | 50.1° | 59.9° |
| C18 | C11 | O12 | C13 | 24.7° | 179.7° |
| C18 | C11 | C10 | H10 | 179.5° | 179.7° |
| O12 | C13 | C14 | H131 | 120.5° | 120.0° |
| O12 | C13 | C14 | H132 | 120.5° | 120.0° |
| O12 | C13 | C14 | C15 | 23.6° | 175.0° |
| O12 | C13 | C14 | N17 | 71.9° | 88.4° |
| O12 | C13 | H131 | H132 | 118.6° | 119.9° |
| O12 | C13 | C14 | H14 | 155.8° | 43.3° |
| C13 | C14 | C15 | N17 | 108.8° | 114.3° |
| C13 | C14 | C15 | H14 | 131.8° | 131.3° |
| C13 | C14 | N17 | H14 | 132.0° | 131.3° |
| C13 | C14 | C15 | C16 | 111.7° | 138.0° |
| C13 | C14 | N17 | C16 | 111.7° | 139.0° |
| C14 | C13 | H131 | H132 | 118.6° | 120.0° |
| C13 | C14 | C15 | H151 | 4.8° | 23.6° |
| C13 | C14 | C15 | H152 | 131.7° | 107.6° |
| C13 | C14 | N17 | H17 | 131.7° | 108.1° |
| C15 | C14 | N17 | H14 | 119.4° | 114.4° |
| C14 | C15 | C16 | H151 | 116.6° | 114.4° |
| C14 | C15 | C16 | H152 | 116.6° | 114.3° |
| C15 | C14 | N17 | C16 | 3.0° | 24.7° |
| C15 | C14 | C13 | H131 | 96.8° | 65.0° |
| C15 | C14 | C13 | H132 | 144.1° | 55.0° |
| C14 | C15 | H151 | H152 | 129.2° | 131.6° |
| C15 | C14 | N17 | H17 | 119.6° | 137.6° |
| C14 | C15 | C16 | H161 | 119.6° | 138.0° |
| C14 | C15 | C16 | H162 | 113.6° | 90.6° |
| C14 | N17 | C16 | H17 | 116.6° | 112.9° |
| N17 | C14 | C13 | H131 | 167.6° | 31.6° |
| N17 | C14 | C13 | H132 | 48.6° | 151.6° |
| N17 | C14 | C15 | H151 | 113.6° | 90.7° |
| N17 | C14 | C15 | H152 | 119.5° | 138.1° |
| C14 | N17 | C16 | H161 | 119.6° | 139.0° |
| C14 | N17 | C16 | H162 | 113.5° | 89.6° |
| C15 | C16 | N17 | H161 | 116.6° | 114.4° |
| C15 | C16 | N17 | H162 | 116.5° | 114.3° |
| C16 | C15 | C14 | H14 | 116.5° | 90.7° |
| C16 | C15 | H151 | H152 | 129.2° | 131.7° |
| C15 | C16 | N17 | H17 | 119.6° | 137.6° |
| C15 | C16 | H161 | H162 | 129.2° | 131.7° |
| C16 | N17 | C14 | H14 | 116.4° | 89.7° |
| N17 | C16 | C15 | H151 | 113.6° | 90.6° |
| N17 | C16 | C15 | H152 | 119.6° | 138.1° |
| N17 | C16 | H161 | H162 | 129.3° | 131.7° |
| H01 | O01 | C02 | H021 | 59.0° | 60.0° |
| H01 | O01 | C02 | H022 | 59.0° | 60.0° |
| H021 | C02 | C03 | H031 | 28.2° | 180.0° |
| H021 | C02 | C03 | H032 | 147.1° | 60.0° |
| H022 | C02 | C03 | H031 | 89.8° | 60.0° |
| H022 | C02 | C03 | H032 | 29.0° | 180.0° |
| H031 | C03 | C04 | H04 | 127.5° | 149.2° |
| H032 | C03 | C04 | H04 | 113.7° | 90.8° |
| H04 | C04 | C05 | H051 | 0.2° | 0.1° |
| H04 | C04 | C05 | H052 | 141.0° | 144.9° |
| H04 | C04 | C06 | H06 | 153.9° | 145.1° |
| H051 | C05 | C06 | H06 | 153.7° | 145.0° |
| H052 | C05 | C06 | H06 | 12.5° | 0.0° |
| H131 | C13 | C14 | H14 | 35.3° | 163.4° |
| H132 | C13 | C14 | H14 | 83.8° | 76.7° |
| H14 | C14 | C15 | H151 | 127.0° | 154.9° |
| H14 | C14 | C15 | H152 | 0.1° | 23.7° |
| H14 | C14 | N17 | H17 | 0.2° | 23.2° |
| H151 | C15 | C16 | H161 | 3.0° | 23.7° |
| H151 | C15 | C16 | H162 | 129.9° | 155.0° |
| H152 | C15 | C16 | H161 | 123.9° | 107.6° |
| H152 | C15 | C16 | H162 | 3.0° | 23.7° |
| H17 | N17 | C16 | H161 | 123.8° | 108.1° |
| H17 | N17 | C16 | H162 | 3.1° | 23.3° |
