S09
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | O07 | sing | 1.36Å | 1.40Å | |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C05 | C04 | sing | 1.51Å | 1.56Å | |
| C12 | C03 | sing | 1.54Å | 1.51Å | |
| C12 | N13 | sing | 1.46Å | 1.45Å | |
| C03 | C04 | sing | 1.54Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O31 | C14 | doub | 1.22Å | 1.18Å | |
| C14 | N13 | sing | 1.35Å | 1.45Å | |
| C14 | C15 | sing | 1.48Å | 1.53Å | |
| O32 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C30 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | N19 | sing | 1.39Å | 1.44Å | |
| O28 | C20 | doub | 1.22Å | 1.18Å | |
| N19 | C20 | sing | 1.35Å | 1.44Å | |
| C20 | N21 | sing | 1.35Å | 1.44Å | |
| 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 |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| 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 | |
| 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 | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.5° | 120.0° |
| C09 | C08 | C06 | 120.2° | 119.9° |
| C09 | C08 | H081 | 119.9° | 120.1° |
| C08 | C09 | H091 | 119.8° | 120.0° |
| C09 | C10 | C11 | 119.9° | 120.4° |
| C09 | C10 | H101 | 120.1° | 119.8° |
| C10 | C09 | H091 | 119.8° | 120.1° |
| C08 | C06 | O07 | 119.5° | 120.0° |
| C08 | C06 | C05 | 119.4° | 120.1° |
| C06 | C08 | H081 | 119.9° | 120.0° |
| C10 | C11 | C05 | 119.4° | 119.9° |
| C10 | C11 | C12 | 131.5° | 130.4° |
| C11 | C10 | H101 | 120.1° | 119.8° |
| O07 | C06 | C05 | 121.1° | 119.9° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C05 | C11 | 120.6° | 119.8° |
| C06 | C05 | C04 | 130.5° | 130.4° |
| C05 | C11 | C12 | 109.1° | 109.8° |
| C11 | C05 | C04 | 108.9° | 109.8° |
| C11 | C12 | C03 | 103.3° | 105.2° |
| C11 | C12 | N13 | 114.1° | 110.3° |
| C11 | C12 | H121 | 107.9° | 110.4° |
| C05 | C04 | C03 | 102.3° | 105.2° |
| C05 | C04 | H042 | 111.2° | 110.2° |
| C05 | C04 | H041 | 111.3° | 110.4° |
| C03 | C12 | N13 | 113.8° | 110.3° |
| C12 | C03 | C04 | 105.2° | 102.4° |
| C12 | C03 | C02 | 112.0° | 110.8° |
| C03 | C12 | H121 | 108.3° | 110.3° |
| C12 | C03 | H031 | 109.4° | 110.8° |
| C12 | N13 | C14 | 120.2° | 120.0° |
| N13 | C12 | H121 | 109.0° | 110.3° |
| C12 | N13 | H131 | 119.9° | 120.0° |
| C04 | C03 | C02 | 111.7° | 110.8° |
| C04 | C03 | H031 | 109.3° | 110.9° |
| C03 | C04 | H042 | 111.2° | 110.3° |
| C03 | C04 | H041 | 111.2° | 110.4° |
| C03 | C02 | O32 | 119.8° | 120.0° |
| C03 | C02 | O01 | 120.0° | 120.0° |
| C02 | C03 | H031 | 109.2° | 110.8° |
| O31 | C14 | N13 | 120.7° | 120.0° |
| O31 | C14 | C15 | 121.3° | 120.0° |
| N13 | C14 | C15 | 118.0° | 120.0° |
| C14 | N13 | H131 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.9° | 120.1° |
| C14 | C15 | C30 | 118.5° | 120.1° |
| O32 | C02 | O01 | 120.2° | 120.1° |
| C02 | O01 | H1 | 109.5° | 116.9° |
| C16 | C15 | C30 | 120.6° | 119.8° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C15 | C16 | H161 | 119.9° | 120.0° |
| C15 | C30 | C29 | 119.6° | 119.9° |
| C15 | C30 | H301 | 120.2° | 120.0° |
| C16 | C17 | C18 | 118.2° | 120.1° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | H171 | 120.9° | 119.9° |
| C30 | C29 | C18 | 119.8° | 120.1° |
| C30 | C29 | H291 | 120.1° | 119.9° |
| C29 | C30 | H301 | 120.2° | 120.0° |
| C17 | C18 | C29 | 121.7° | 120.2° |
| C17 | C18 | N19 | 125.4° | 119.9° |
| C18 | C17 | H171 | 120.9° | 120.0° |
| C29 | C18 | N19 | 112.8° | 119.9° |
| C18 | C29 | H291 | 120.1° | 120.0° |
| C18 | N19 | C20 | 126.0° | 120.0° |
| C18 | N19 | H191 | 117.0° | 119.9° |
| O28 | C20 | N19 | 125.3° | 120.0° |
| O28 | C20 | N21 | 125.9° | 120.0° |
| N19 | C20 | N21 | 108.7° | 120.0° |
| C20 | N19 | H191 | 117.0° | 120.0° |
| C20 | N21 | C22 | 125.7° | 120.0° |
| C20 | N21 | H211 | 117.1° | 120.0° |
| N21 | C22 | C23 | 114.5° | 120.1° |
| N21 | C22 | C27 | 123.1° | 120.1° |
| C22 | N21 | H211 | 117.1° | 119.9° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C23 | C22 | C27 | 121.9° | 119.8° |
| C22 | C23 | H231 | 120.2° | 120.0° |
| C23 | C24 | C25 | 119.2° | 120.1° |
| C24 | C23 | H231 | 120.2° | 120.1° |
| C23 | C24 | H241 | 120.4° | 119.9° |
| C22 | C27 | C26 | 118.2° | 119.9° |
| C22 | C27 | H271 | 120.9° | 120.0° |
| C24 | C25 | C26 | 121.0° | 120.1° |
| C25 | C24 | H241 | 120.4° | 120.0° |
| C24 | C25 | H251 | 119.5° | 119.9° |
| C27 | C26 | C25 | 119.9° | 120.1° |
| C27 | C26 | H261 | 120.1° | 119.9° |
| C26 | C27 | H271 | 120.9° | 120.1° |
| 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) |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C06 | H081 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.6° | 0.0° |
| C09 | C08 | C06 | O07 | 179.7° | 180.0° |
| C09 | C08 | C06 | C05 | 0.3° | 0.0° |
| C08 | C09 | C10 | H101 | 179.4° | 179.9° |
| C10 | C09 | C08 | C06 | 0.0° | 0.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C05 | 1.0° | 0.0° |
| C09 | C10 | C11 | C12 | 178.8° | 180.0° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| C08 | C06 | O07 | C05 | 179.5° | 180.0° |
| C08 | C06 | C05 | C11 | 0.1° | 0.0° |
| C08 | C06 | C05 | C04 | 179.7° | 179.9° |
| C06 | C08 | C09 | H091 | 180.0° | 180.0° |
| C08 | C06 | O07 | H071 | 180.0° | 90.0° |
| C10 | C11 | C05 | C06 | 0.7° | 0.0° |
| C10 | C11 | C05 | C12 | 178.2° | 180.0° |
| C10 | C11 | C05 | C04 | 179.1° | 180.0° |
| C10 | C11 | C12 | C03 | 158.6° | 162.8° |
| C10 | C11 | C12 | N13 | 77.3° | 43.9° |
| C10 | C11 | C12 | H121 | 44.0° | 78.2° |
| C11 | C10 | C09 | H091 | 179.4° | 180.0° |
| O07 | C06 | C05 | C11 | 179.3° | 180.0° |
| O07 | C06 | C05 | C04 | 0.9° | 0.1° |
| O07 | C06 | C08 | H081 | 0.3° | 0.0° |
| C06 | C05 | C11 | C04 | 179.8° | 179.9° |
| C06 | C05 | C11 | C12 | 179.0° | 180.0° |
| C06 | C05 | C04 | C03 | 159.2° | 162.8° |
| C06 | C05 | C04 | H042 | 40.4° | 44.0° |
| C06 | C05 | C04 | H041 | 82.0° | 78.1° |
| C05 | C06 | C08 | H081 | 179.7° | 179.9° |
| C05 | C06 | O07 | H071 | 0.5° | 90.0° |
| C05 | C11 | C12 | C03 | 19.4° | 17.1° |
| C05 | C11 | C12 | N13 | 104.7° | 136.1° |
| C11 | C05 | C04 | C03 | 20.6° | 17.2° |
| C05 | C11 | C12 | H121 | 133.9° | 101.8° |
| C05 | C11 | C10 | H101 | 179.0° | 180.0° |
| C11 | C05 | C04 | H042 | 139.5° | 136.1° |
| C11 | C05 | C04 | H041 | 98.2° | 101.8° |
| C12 | C11 | C05 | C04 | 0.9° | 0.1° |
| C11 | C12 | C03 | N13 | 124.3° | 118.9° |
| C11 | C12 | C03 | H121 | 114.3° | 119.0° |
| C11 | C12 | N13 | H121 | 120.8° | 122.2° |
| C11 | C12 | C03 | C04 | 32.1° | 26.3° |
| C11 | C12 | C03 | C02 | 153.7° | 91.9° |
| C11 | C12 | N13 | C14 | 67.0° | 94.2° |
| C12 | C11 | C10 | H101 | 1.2° | 0.1° |
| C11 | C12 | C03 | H031 | 85.2° | 144.6° |
| C11 | C12 | N13 | H131 | 112.9° | 85.9° |
| C05 | C04 | C03 | C12 | 32.3° | 26.4° |
| C05 | C04 | C03 | H042 | 118.8° | 118.8° |
| C05 | C04 | C03 | H041 | 118.8° | 119.1° |
| C05 | C04 | C03 | C02 | 154.1° | 91.9° |
| C05 | C04 | C03 | H031 | 85.0° | 144.6° |
| C05 | C04 | H042 | H041 | 123.4° | 122.2° |
| C03 | C12 | N13 | H121 | 121.0° | 122.1° |
| C12 | C03 | C04 | C02 | 121.8° | 118.2° |
| C12 | C03 | C04 | H031 | 117.3° | 118.3° |
| C12 | C03 | C02 | H031 | 121.3° | 123.5° |
| C03 | C12 | N13 | C14 | 174.7° | 150.1° |
| C12 | C03 | C02 | O32 | 76.0° | 85.0° |
| C12 | C03 | C02 | O01 | 104.1° | 95.0° |
| C12 | C03 | C04 | H042 | 151.1° | 145.2° |
| C12 | C03 | C04 | H041 | 86.5° | 92.7° |
| C03 | C12 | N13 | H131 | 5.3° | 29.9° |
| N13 | C12 | C03 | C04 | 92.2° | 145.3° |
| N13 | C12 | C03 | C02 | 29.4° | 27.0° |
| C12 | N13 | C14 | O31 | 1.2° | 0.0° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 178.6° | 180.0° |
| N13 | C12 | C03 | H031 | 150.5° | 96.5° |
| C04 | C03 | C02 | H031 | 121.0° | 123.5° |
| C04 | C03 | C02 | O32 | 166.2° | 28.0° |
| C04 | C03 | C02 | O01 | 13.6° | 152.0° |
| C04 | C03 | C12 | H121 | 146.4° | 92.6° |
| C03 | C04 | H042 | H041 | 123.3° | 122.1° |
| C03 | C02 | O32 | O01 | 179.8° | 179.9° |
| C02 | C03 | C12 | H121 | 92.1° | 149.1° |
| C02 | C03 | C04 | H042 | 87.1° | 27.0° |
| C02 | C03 | C04 | H041 | 35.2° | 149.1° |
| C03 | C02 | O01 | H1 | 179.8° | 180.0° |
| O31 | C14 | N13 | C15 | 179.8° | 180.0° |
| O31 | C14 | C15 | C16 | 10.5° | 0.1° |
| O31 | C14 | C15 | C30 | 170.5° | 179.7° |
| O31 | C14 | N13 | H131 | 178.7° | 179.9° |
| N13 | C14 | C15 | C16 | 169.2° | 180.0° |
| N13 | C14 | C15 | C30 | 9.7° | 0.3° |
| C14 | N13 | C12 | H121 | 53.7° | 28.0° |
| C14 | C15 | C16 | C30 | 179.0° | 179.7° |
| C14 | C15 | C16 | C17 | 179.5° | 180.0° |
| C14 | C15 | C30 | C29 | 179.6° | 179.9° |
| C14 | C15 | C16 | H161 | 0.5° | 0.1° |
| C14 | C15 | C30 | H301 | 0.4° | 0.3° |
| C15 | C14 | N13 | H131 | 1.5° | 0.0° |
| O32 | C02 | C03 | H031 | 45.2° | 151.5° |
| O32 | C02 | O01 | H1 | 0.0° | 0.1° |
| O01 | C02 | C03 | H031 | 134.6° | 28.5° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C15 | C30 | C29 | 0.6° | 0.3° |
| C15 | C16 | C17 | C18 | 1.2° | 0.0° |
| C15 | C16 | C17 | H171 | 178.9° | 179.9° |
| C16 | C15 | C30 | H301 | 179.4° | 180.0° |
| C30 | C15 | C16 | C17 | 0.5° | 0.3° |
| C15 | C30 | C29 | H301 | 180.0° | 179.7° |
| C15 | C30 | C29 | C18 | 1.4° | 0.0° |
| C30 | C15 | C16 | H161 | 179.5° | 179.7° |
| C15 | C30 | C29 | H291 | 178.7° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C29 | 1.9° | 0.3° |
| C16 | C17 | C18 | N19 | 177.7° | 180.0° |
| C30 | C29 | C18 | C17 | 2.0° | 0.3° |
| C30 | C29 | C18 | H291 | 180.0° | 180.0° |
| C30 | C29 | C18 | N19 | 178.3° | 180.0° |
| C17 | C18 | C29 | N19 | 176.2° | 179.7° |
| C17 | C18 | N19 | C20 | 15.6° | 145.2° |
| C18 | C17 | C16 | H161 | 178.9° | 180.0° |
| C17 | C18 | C29 | H291 | 178.0° | 179.7° |
| C17 | C18 | N19 | H191 | 164.4° | 34.8° |
| C29 | C18 | N19 | C20 | 160.5° | 35.0° |
| C29 | C18 | C17 | H171 | 178.1° | 179.8° |
| C18 | C29 | C30 | H301 | 178.6° | 179.7° |
| C29 | C18 | N19 | H191 | 19.5° | 145.0° |
| C18 | N19 | C20 | O28 | 4.4° | 5.4° |
| C18 | N19 | C20 | H191 | 180.0° | 180.0° |
| C18 | N19 | C20 | N21 | 178.9° | 174.6° |
| N19 | C18 | C17 | H171 | 2.3° | 0.0° |
| N19 | C18 | C29 | H291 | 1.7° | 0.0° |
| O28 | C20 | N19 | N21 | 176.6° | 180.0° |
| O28 | C20 | N21 | C22 | 7.3° | 5.4° |
| O28 | C20 | N19 | H191 | 175.5° | 174.6° |
| O28 | C20 | N21 | H211 | 172.7° | 174.6° |
| N19 | C20 | N21 | C22 | 176.0° | 174.6° |
| N19 | C20 | N21 | H211 | 3.9° | 5.4° |
| C20 | N21 | C22 | H211 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 33.5° | 35.0° |
| C20 | N21 | C22 | C27 | 154.4° | 145.2° |
| N21 | C20 | N19 | H191 | 1.1° | 5.4° |
| N21 | C22 | C23 | C27 | 172.2° | 179.8° |
| N21 | C22 | C23 | C24 | 176.3° | 179.7° |
| N21 | C22 | C27 | C26 | 175.5° | 179.7° |
| N21 | C22 | C23 | H231 | 3.7° | 0.2° |
| N21 | C22 | C27 | H271 | 4.5° | 0.2° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 2.1° | 0.1° |
| C23 | C22 | C27 | C26 | 4.1° | 0.0° |
| C22 | C23 | C24 | H241 | 178.0° | 180.0° |
| C23 | C22 | C27 | H271 | 175.9° | 180.0° |
| C23 | C22 | N21 | H211 | 146.5° | 145.0° |
| C24 | C23 | C22 | C27 | 4.1° | 0.1° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H251 | 179.9° | 180.0° |
| C22 | C27 | C26 | H271 | 180.0° | 180.0° |
| C22 | C27 | C26 | C25 | 2.0° | 0.0° |
| C27 | C22 | C23 | H231 | 175.9° | 180.0° |
| C22 | C27 | C26 | H261 | 178.0° | 180.0° |
| C27 | C22 | N21 | H211 | 25.6° | 34.7° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C25 | C24 | C23 | H231 | 178.0° | 180.0° |
| C24 | C25 | C26 | H261 | 180.0° | 180.0° |
| C27 | C26 | C25 | H261 | 180.0° | 180.0° |
| C27 | C26 | C25 | H251 | 179.9° | 180.0° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C26 | C27 | H271 | 178.0° | 179.9° |
| H161 | C16 | C17 | H171 | 1.1° | 0.1° |
| H121 | C12 | C03 | H031 | 29.1° | 25.6° |
| H121 | C12 | N13 | H131 | 126.3° | 152.0° |
| H101 | C10 | C09 | H091 | 0.6° | 0.0° |
| H031 | C03 | C04 | H042 | 33.8° | 96.5° |
| H031 | C03 | C04 | H041 | 156.1° | 25.5° |
| H081 | C08 | C09 | H091 | 0.0° | 0.1° |
| H231 | C23 | C24 | H241 | 2.0° | 0.1° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
| H251 | C25 | C26 | H261 | 0.0° | 0.0° |
| H261 | C26 | C27 | H271 | 2.0° | 0.1° |
| H291 | C29 | C30 | H301 | 1.3° | 0.2° |
