S0T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O07 | C06 | sing | 1.36Å | 1.40Å | |
C08 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.51Å | 1.53Å | |
C05 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C04 | C03 | sing | 1.54Å | 1.47Å | |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.52Å | 1.56Å | |
C12 | C03 | sing | 1.54Å | 1.50Å | |
C12 | N13 | sing | 1.47Å | 1.42Å | |
C03 | C02 | sing | 1.51Å | 1.55Å | |
O31 | C14 | doub | 1.22Å | 1.19Å | |
C14 | N13 | sing | 1.35Å | 1.45Å | |
C14 | C15 | sing | 1.48Å | 1.51Å | |
C02 | O01 | doub | 1.21Å | 1.26Å | |
C02 | O32 | sing | 1.34Å | 1.26Å | |
C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
C15 | C30 | sing | 1.40Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C30 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C29 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
C18 | N19 | sing | 1.39Å | 1.43Å | |
O28 | C20 | doub | 1.22Å | 1.18Å | |
N19 | C20 | sing | 1.35Å | 1.43Å | |
C20 | N21 | sing | 1.35Å | 1.43Å | |
N21 | C22 | sing | 1.40Å | 1.43Å | |
C23 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
C22 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C30 | H301 | sing | 1.08Å | 1.08Å | |
N13 | H131 | sing | 0.97Å | 1.00Å | |
N19 | H191 | sing | 0.97Å | 1.00Å | |
N21 | H211 | sing | 0.97Å | 1.00Å | |
O07 | H071 | sing | 0.97Å | 0.95Å | |
O32 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O07 | C06 | C08 | 122.7° | 120.0° |
O07 | C06 | C05 | 117.6° | 119.9° |
C06 | O07 | H071 | 109.5° | 114.0° |
C06 | C08 | C09 | 120.1° | 119.9° |
C08 | C06 | C05 | 119.7° | 120.1° |
C06 | C08 | H081 | 119.9° | 120.1° |
C08 | C09 | C10 | 119.9° | 120.0° |
C09 | C08 | H081 | 120.0° | 120.1° |
C08 | C09 | H091 | 120.0° | 120.0° |
C06 | C05 | C04 | 129.5° | 130.4° |
C06 | C05 | C11 | 120.6° | 119.8° |
C09 | C10 | C11 | 119.9° | 120.4° |
C10 | C09 | H091 | 120.0° | 120.1° |
C09 | C10 | H101 | 120.1° | 119.8° |
C04 | C05 | C11 | 109.9° | 109.8° |
C05 | C04 | C03 | 105.7° | 105.1° |
C05 | C04 | H042 | 110.4° | 110.3° |
C05 | C04 | H041 | 110.4° | 110.4° |
C05 | C11 | C10 | 119.8° | 119.9° |
C05 | C11 | C12 | 105.0° | 109.9° |
C04 | C03 | C12 | 103.2° | 102.6° |
C04 | C03 | C02 | 112.8° | 110.8° |
C04 | C03 | H031 | 109.9° | 110.8° |
C03 | C04 | H042 | 110.4° | 110.3° |
C03 | C04 | H041 | 110.4° | 110.3° |
C10 | C11 | C12 | 135.1° | 130.3° |
C11 | C10 | H101 | 120.0° | 119.8° |
C11 | C12 | C03 | 106.4° | 105.0° |
C11 | C12 | N13 | 118.6° | 110.3° |
C11 | C12 | H121 | 106.5° | 110.3° |
C03 | C12 | N13 | 109.5° | 110.1° |
C12 | C03 | C02 | 112.1° | 110.8° |
C12 | C03 | H031 | 109.7° | 110.8° |
C03 | C12 | H121 | 107.2° | 110.7° |
C12 | N13 | C14 | 115.8° | 120.0° |
N13 | C12 | H121 | 108.2° | 110.3° |
C12 | N13 | H131 | 122.1° | 120.0° |
C03 | C02 | O01 | 120.4° | 120.0° |
C03 | C02 | O32 | 118.7° | 120.0° |
C02 | C03 | H031 | 109.0° | 110.7° |
O31 | C14 | N13 | 122.3° | 120.0° |
O31 | C14 | C15 | 121.4° | 120.0° |
N13 | C14 | C15 | 116.2° | 120.0° |
C14 | N13 | H131 | 122.1° | 120.0° |
C14 | C15 | C16 | 119.4° | 120.1° |
C14 | C15 | C30 | 117.8° | 120.1° |
O01 | C02 | O32 | 120.9° | 120.0° |
C02 | O32 | H1 | 109.5° | 117.0° |
C16 | C15 | C30 | 122.7° | 119.9° |
C15 | C16 | C17 | 118.8° | 119.9° |
C15 | C16 | H161 | 120.6° | 120.0° |
C15 | C30 | C29 | 118.4° | 119.9° |
C15 | C30 | H301 | 120.8° | 120.1° |
C16 | C17 | C18 | 118.3° | 120.1° |
C17 | C16 | H161 | 120.6° | 120.1° |
C16 | C17 | H171 | 120.9° | 120.0° |
C30 | C29 | C18 | 119.3° | 120.1° |
C30 | C29 | H291 | 120.3° | 120.0° |
C29 | C30 | H301 | 120.8° | 120.0° |
C17 | C18 | C29 | 122.4° | 120.1° |
C17 | C18 | N19 | 124.7° | 119.9° |
C18 | C17 | H171 | 120.8° | 119.9° |
C29 | C18 | N19 | 112.8° | 119.9° |
C18 | C29 | H291 | 120.4° | 120.0° |
C18 | N19 | C20 | 125.9° | 120.0° |
C18 | N19 | H191 | 117.1° | 120.0° |
O28 | C20 | N19 | 125.9° | 120.0° |
O28 | C20 | N21 | 126.1° | 120.0° |
N19 | C20 | N21 | 108.0° | 120.0° |
C20 | N19 | H191 | 117.1° | 120.0° |
C20 | N21 | C22 | 125.5° | 120.0° |
C20 | N21 | H211 | 117.3° | 120.0° |
N21 | C22 | C23 | 114.4° | 120.0° |
N21 | C22 | C27 | 122.8° | 120.1° |
C22 | N21 | H211 | 117.2° | 120.0° |
C22 | C23 | C24 | 119.4° | 119.9° |
C23 | C22 | C27 | 122.3° | 119.9° |
C22 | C23 | H231 | 120.3° | 120.0° |
C23 | C24 | C25 | 119.3° | 120.1° |
C24 | C23 | H231 | 120.3° | 120.0° |
C23 | C24 | H241 | 120.3° | 120.0° |
C22 | C27 | C26 | 118.1° | 119.9° |
C22 | C27 | H271 | 121.0° | 120.0° |
C24 | C25 | C26 | 121.0° | 120.1° |
C25 | C24 | H241 | 120.4° | 119.9° |
C24 | C25 | H251 | 119.5° | 120.0° |
C27 | C26 | C25 | 119.8° | 120.1° |
C27 | C26 | H261 | 120.1° | 120.0° |
C26 | C27 | H271 | 121.0° | 120.0° |
C26 | C25 | H251 | 119.5° | 120.0° |
C25 | C26 | H261 | 120.1° | 120.0° |
H042 | C04 | H041 | 109.5° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O07 | C06 | C08 | C05 | 178.9° | 180.0° |
O07 | C06 | C08 | C09 | 179.4° | 179.9° |
O07 | C06 | C05 | C04 | 1.7° | 0.1° |
O07 | C06 | C05 | C11 | 179.7° | 180.0° |
O07 | C06 | C08 | H081 | 0.6° | 0.0° |
C06 | C08 | C09 | H081 | 180.0° | 179.9° |
C06 | C08 | C09 | C10 | 0.2° | 0.1° |
C08 | C06 | C05 | C04 | 179.3° | 180.0° |
C08 | C06 | C05 | C11 | 1.3° | 0.0° |
C06 | C08 | C09 | H091 | 179.8° | 180.0° |
C08 | C06 | O07 | H071 | 180.0° | 90.0° |
C09 | C08 | C06 | C05 | 0.5° | 0.0° |
C08 | C09 | C10 | H091 | 180.0° | 179.9° |
C08 | C09 | C10 | C11 | 0.7° | 0.1° |
C08 | C09 | C10 | H101 | 179.3° | 180.0° |
C06 | C05 | C04 | C11 | 178.2° | 180.0° |
C06 | C05 | C04 | C03 | 161.5° | 162.8° |
C06 | C05 | C11 | C10 | 1.8° | 0.0° |
C06 | C05 | C11 | C12 | 178.7° | 179.8° |
C06 | C05 | C04 | H042 | 42.1° | 43.9° |
C06 | C05 | C04 | H041 | 79.0° | 78.3° |
C05 | C06 | C08 | H081 | 179.5° | 179.9° |
C05 | C06 | O07 | H071 | 1.1° | 90.0° |
C09 | C10 | C11 | C05 | 1.5° | 0.1° |
C09 | C10 | C11 | H101 | 180.0° | 179.9° |
C09 | C10 | C11 | C12 | 177.2° | 179.8° |
C10 | C09 | C08 | H081 | 179.8° | 180.0° |
C05 | C04 | C03 | H042 | 119.4° | 118.9° |
C05 | C04 | C03 | H041 | 119.4° | 119.0° |
C04 | C05 | C11 | C10 | 179.8° | 180.0° |
C04 | C05 | C11 | C12 | 2.9° | 0.2° |
C05 | C04 | C03 | C12 | 29.0° | 26.2° |
C05 | C04 | C03 | C02 | 92.2° | 144.5° |
C05 | C04 | C03 | H031 | 145.9° | 92.1° |
C05 | C04 | H042 | H041 | 121.7° | 122.2° |
C11 | C05 | C04 | C03 | 16.6° | 17.2° |
C05 | C11 | C10 | C12 | 175.7° | 179.8° |
C05 | C11 | C12 | C03 | 21.4° | 16.9° |
C05 | C11 | C12 | N13 | 145.1° | 101.7° |
C11 | C05 | C04 | H042 | 136.0° | 136.1° |
C11 | C05 | C04 | H041 | 102.8° | 101.8° |
C05 | C11 | C10 | H101 | 178.5° | 180.0° |
C05 | C11 | C12 | H121 | 92.8° | 136.2° |
C04 | C03 | C12 | C11 | 31.2° | 26.1° |
C04 | C03 | C12 | C02 | 121.7° | 118.3° |
C04 | C03 | C12 | H031 | 117.1° | 118.3° |
C04 | C03 | C12 | N13 | 160.4° | 92.7° |
C04 | C03 | C02 | H031 | 122.4° | 123.4° |
C04 | C03 | C02 | O01 | 78.8° | 25.3° |
C04 | C03 | C02 | O32 | 102.3° | 154.4° |
C03 | C04 | H042 | H041 | 121.8° | 122.1° |
C04 | C03 | C12 | H121 | 82.5° | 145.1° |
C10 | C11 | C12 | C03 | 162.5° | 162.9° |
C10 | C11 | C12 | N13 | 38.7° | 78.5° |
C11 | C10 | C09 | H091 | 179.3° | 180.0° |
C10 | C11 | C12 | H121 | 83.4° | 43.6° |
C11 | C12 | C03 | N13 | 129.2° | 118.7° |
C11 | C12 | C03 | H121 | 113.6° | 119.0° |
C11 | C12 | N13 | H121 | 121.3° | 122.1° |
C11 | C12 | C03 | C02 | 90.5° | 144.4° |
C11 | C12 | N13 | C14 | 114.6° | 90.8° |
C11 | C12 | C03 | H031 | 148.3° | 92.3° |
C12 | C11 | C10 | H101 | 2.8° | 0.3° |
C11 | C12 | N13 | H131 | 65.4° | 89.2° |
C03 | C12 | N13 | H121 | 116.5° | 122.4° |
C12 | C03 | C02 | H031 | 121.6° | 123.4° |
C03 | C12 | N13 | C14 | 123.2° | 153.8° |
C12 | C03 | C02 | O01 | 37.1° | 87.9° |
C12 | C03 | C02 | O32 | 141.8° | 92.4° |
C12 | C03 | C04 | H042 | 148.4° | 145.1° |
C12 | C03 | C04 | H041 | 90.4° | 92.8° |
C03 | C12 | N13 | H131 | 56.8° | 26.3° |
N13 | C12 | C03 | C02 | 38.8° | 25.6° |
C12 | N13 | C14 | O31 | 3.0° | 0.1° |
C12 | N13 | C14 | H131 | 180.0° | 179.9° |
C12 | N13 | C14 | C15 | 179.6° | 180.0° |
N13 | C12 | C03 | H031 | 82.5° | 149.0° |
C03 | C02 | O01 | O32 | 178.9° | 179.7° |
C02 | C03 | C04 | H042 | 27.2° | 96.6° |
C02 | C03 | C04 | H041 | 148.4° | 25.5° |
C02 | C03 | C12 | H121 | 155.9° | 96.6° |
C03 | C02 | O32 | H1 | 178.9° | 179.7° |
O31 | C14 | N13 | C15 | 177.5° | 179.9° |
O31 | C14 | C15 | C16 | 22.9° | 0.0° |
O31 | C14 | C15 | C30 | 158.2° | 179.8° |
O31 | C14 | N13 | H131 | 177.1° | 180.0° |
N13 | C14 | C15 | C16 | 154.6° | 179.9° |
N13 | C14 | C15 | C30 | 24.3° | 0.3° |
C14 | N13 | C12 | H121 | 6.7° | 31.4° |
C14 | C15 | C16 | C30 | 178.8° | 179.8° |
C14 | C15 | C16 | C17 | 179.2° | 180.0° |
C14 | C15 | C30 | C29 | 179.3° | 179.7° |
C14 | C15 | C16 | H161 | 0.8° | 0.0° |
C14 | C15 | C30 | H301 | 0.6° | 0.0° |
C15 | C14 | N13 | H131 | 0.4° | 0.0° |
O01 | C02 | C03 | H031 | 158.7° | 148.7° |
O01 | C02 | O32 | H1 | 0.0° | 0.0° |
O32 | C02 | C03 | H031 | 20.1° | 31.0° |
C15 | C16 | C17 | H161 | 180.0° | 180.0° |
C16 | C15 | C30 | C29 | 0.5° | 0.5° |
C15 | C16 | C17 | C18 | 0.8° | 0.0° |
C15 | C16 | C17 | H171 | 179.2° | 180.0° |
C16 | C15 | C30 | H301 | 179.5° | 179.7° |
C30 | C15 | C16 | C17 | 0.3° | 0.2° |
C15 | C30 | C29 | H301 | 180.0° | 179.7° |
C15 | C30 | C29 | C18 | 1.1° | 0.6° |
C30 | C15 | C16 | H161 | 179.7° | 179.8° |
C15 | C30 | C29 | H291 | 178.9° | 179.7° |
C16 | C17 | C18 | H171 | 180.0° | 180.0° |
C16 | C17 | C18 | C29 | 1.5° | 0.0° |
C16 | C17 | C18 | N19 | 178.2° | 180.0° |
C30 | C29 | C18 | C17 | 1.7° | 0.3° |
C30 | C29 | C18 | H291 | 180.0° | 179.7° |
C30 | C29 | C18 | N19 | 178.7° | 179.7° |
C17 | C18 | C29 | N19 | 177.0° | 180.0° |
C17 | C18 | N19 | C20 | 13.5° | 35.9° |
C18 | C17 | C16 | H161 | 179.2° | 180.0° |
C17 | C18 | C29 | H291 | 178.3° | 179.9° |
C17 | C18 | N19 | H191 | 166.5° | 144.1° |
C29 | C18 | N19 | C20 | 163.4° | 144.0° |
C29 | C18 | C17 | H171 | 178.5° | 179.9° |
C18 | C29 | C30 | H301 | 178.8° | 179.7° |
C29 | C18 | N19 | H191 | 16.6° | 35.9° |
C18 | N19 | C20 | O28 | 3.8° | 4.8° |
C18 | N19 | C20 | H191 | 180.0° | 179.9° |
C18 | N19 | C20 | N21 | 179.6° | 175.3° |
N19 | C18 | C17 | H171 | 1.9° | 0.0° |
N19 | C18 | C29 | H291 | 1.3° | 0.0° |
O28 | C20 | N19 | N21 | 176.6° | 179.9° |
O28 | C20 | N21 | C22 | 7.8° | 4.7° |
O28 | C20 | N19 | H191 | 176.2° | 175.3° |
O28 | C20 | N21 | H211 | 172.2° | 175.4° |
N19 | C20 | N21 | C22 | 175.7° | 175.4° |
N19 | C20 | N21 | H211 | 4.4° | 4.5° |
C20 | N21 | C22 | H211 | 180.0° | 179.9° |
C20 | N21 | C22 | C23 | 34.4° | 35.8° |
C20 | N21 | C22 | C27 | 153.5° | 144.4° |
N21 | C20 | N19 | H191 | 0.4° | 4.6° |
N21 | C22 | C23 | C27 | 172.2° | 179.7° |
N21 | C22 | C23 | C24 | 176.3° | 179.7° |
N21 | C22 | C27 | C26 | 175.6° | 179.7° |
N21 | C22 | C23 | H231 | 3.6° | 0.3° |
N21 | C22 | C27 | H271 | 4.4° | 0.2° |
C22 | C23 | C24 | H231 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 2.1° | 0.0° |
C23 | C22 | C27 | C26 | 4.1° | 0.0° |
C22 | C23 | C24 | H241 | 177.9° | 180.0° |
C23 | C22 | C27 | H271 | 175.9° | 180.0° |
C23 | C22 | N21 | H211 | 145.7° | 144.2° |
C24 | C23 | C22 | C27 | 4.2° | 0.0° |
C23 | C24 | C25 | H241 | 180.0° | 179.9° |
C23 | C24 | C25 | C26 | 0.1° | 0.0° |
C23 | C24 | C25 | H251 | 179.8° | 180.0° |
C22 | C27 | C26 | H271 | 180.0° | 179.9° |
C22 | C27 | C26 | C25 | 2.0° | 0.0° |
C27 | C22 | C23 | H231 | 175.8° | 179.9° |
C22 | C27 | C26 | H261 | 178.0° | 180.0° |
C27 | C22 | N21 | H211 | 26.4° | 35.5° |
C24 | C25 | C26 | C27 | 0.1° | 0.0° |
C24 | C25 | C26 | H251 | 180.0° | 179.9° |
C25 | C24 | C23 | H231 | 177.9° | 179.9° |
C24 | C25 | C26 | H261 | 179.9° | 180.0° |
C27 | C26 | C25 | H261 | 180.0° | 180.0° |
C27 | C26 | C25 | H251 | 179.9° | 180.0° |
C26 | C25 | C24 | H241 | 179.8° | 180.0° |
C25 | C26 | C27 | H271 | 178.0° | 180.0° |
H031 | C03 | C04 | H042 | 94.7° | 26.8° |
H031 | C03 | C04 | H041 | 26.5° | 148.9° |
H031 | C03 | C12 | H121 | 34.6° | 26.8° |
H081 | C08 | C09 | H091 | 0.2° | 0.1° |
H091 | C09 | C10 | H101 | 0.7° | 0.1° |
H121 | C12 | N13 | H131 | 173.3° | 148.7° |
H161 | C16 | C17 | H171 | 0.8° | 0.0° |
H231 | C23 | C24 | H241 | 2.2° | 0.0° |
H241 | C24 | C25 | H251 | 0.2° | 0.1° |
H251 | C25 | C26 | H261 | 0.1° | 0.1° |
H261 | C26 | C27 | H271 | 2.0° | 0.1° |
H291 | C29 | C30 | H301 | 1.1° | 0.1° |