2D9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | S28 | sing | 1.81Å | 1.80Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| S28 | O29 | doub | 1.42Å | 1.50Å | |
| S28 | O30 | doub | 1.42Å | 1.52Å | |
| S28 | C25 | sing | 1.76Å | 1.85Å | |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.51Å | 1.57Å | |
| C18 | N15 | sing | 1.47Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N15 | C16 | sing | 1.47Å | 1.49Å | |
| N15 | C14 | sing | 1.47Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | N12 | sing | 1.47Å | 1.47Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N12 | C3 | sing | 1.40Å | 1.42Å | |
| C3 | C2 | sing | 1.40Å | 1.31Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | N5 | sing | 1.40Å | 1.25Å | Aromatic |
| N5 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | C6 | sing | 1.48Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | CL20 | sing | 1.74Å | 1.73Å | |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | O21 | sing | 1.36Å | 1.42Å | |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | O22 | sing | 1.36Å | 1.35Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S28 | C31 | H311 | 109.5° | 109.5° |
| S28 | C31 | H312 | 109.5° | 109.4° |
| S28 | C31 | H313 | 109.5° | 109.4° |
| C31 | S28 | O29 | 100.1° | 111.6° |
| C31 | S28 | O30 | 103.1° | 111.6° |
| C31 | S28 | C25 | 113.8° | 103.2° |
| H311 | C31 | H312 | 109.5° | 109.4° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.4° | 109.5° |
| O29 | S28 | O30 | 112.2° | 122.1° |
| O29 | S28 | C25 | 110.9° | 102.8° |
| O30 | S28 | C25 | 115.5° | 102.8° |
| S28 | C25 | C26 | 125.5° | 120.0° |
| S28 | C25 | C24 | 118.4° | 120.0° |
| C26 | C25 | C24 | 116.1° | 120.0° |
| C25 | C26 | C27 | 121.2° | 120.0° |
| C25 | C26 | H26 | 119.4° | 120.0° |
| C25 | C24 | C23 | 122.7° | 120.0° |
| C25 | C24 | H24 | 118.6° | 120.0° |
| C27 | C26 | H26 | 119.4° | 120.0° |
| C26 | C27 | C19 | 121.8° | 120.0° |
| C26 | C27 | H27 | 119.1° | 120.0° |
| C19 | C27 | H27 | 119.1° | 120.0° |
| C27 | C19 | C23 | 116.5° | 120.0° |
| C27 | C19 | C18 | 124.5° | 120.0° |
| C23 | C24 | H24 | 118.7° | 120.0° |
| C24 | C23 | C19 | 121.7° | 120.0° |
| C24 | C23 | H23 | 119.2° | 120.0° |
| C19 | C23 | H23 | 119.2° | 120.0° |
| C23 | C19 | C18 | 119.0° | 120.0° |
| C19 | C18 | N15 | 118.0° | 109.5° |
| C19 | C18 | H181 | 104.8° | 109.5° |
| C19 | C18 | H182 | 106.8° | 109.4° |
| N15 | C18 | H181 | 104.8° | 109.5° |
| N15 | C18 | H182 | 106.7° | 109.5° |
| C18 | N15 | C16 | 114.3° | 106.7° |
| C18 | N15 | C14 | 111.1° | 106.7° |
| H181 | C18 | H182 | 116.3° | 109.5° |
| C16 | N15 | C14 | 115.5° | 106.9° |
| N15 | C16 | C17 | 113.9° | 109.6° |
| N15 | C16 | H161 | 107.0° | 109.5° |
| N15 | C16 | H162 | 108.0° | 109.4° |
| N15 | C14 | C13 | 115.4° | 109.6° |
| N15 | C14 | H141 | 106.2° | 109.4° |
| N15 | C14 | H142 | 107.5° | 109.5° |
| C17 | C16 | H161 | 107.0° | 109.5° |
| C17 | C16 | H162 | 108.0° | 109.4° |
| C16 | C17 | N12 | 115.0° | 109.7° |
| C16 | C17 | H171 | 106.4° | 109.4° |
| C16 | C17 | H172 | 107.7° | 109.5° |
| H161 | C16 | H162 | 113.0° | 109.4° |
| N12 | C17 | H171 | 106.4° | 109.4° |
| N12 | C17 | H172 | 107.6° | 109.5° |
| C17 | N12 | C13 | 118.2° | 106.9° |
| C17 | N12 | C3 | 121.3° | 106.7° |
| H171 | C17 | H172 | 114.0° | 109.4° |
| C13 | C14 | H141 | 106.2° | 109.5° |
| C13 | C14 | H142 | 107.5° | 109.4° |
| C14 | C13 | N12 | 112.0° | 109.6° |
| C14 | C13 | H131 | 108.1° | 109.4° |
| C14 | C13 | H132 | 108.6° | 109.4° |
| H141 | C14 | H142 | 114.2° | 109.4° |
| N12 | C13 | H131 | 108.1° | 109.5° |
| N12 | C13 | H132 | 108.6° | 109.5° |
| C13 | N12 | C3 | 120.4° | 106.7° |
| H131 | C13 | H132 | 111.5° | 109.4° |
| N12 | C3 | C2 | 119.1° | 126.2° |
| N12 | C3 | C4 | 134.8° | 126.2° |
| C2 | C3 | C4 | 106.1° | 107.5° |
| C3 | C2 | N1 | 106.4° | 108.7° |
| C3 | C2 | H2 | 126.8° | 125.6° |
| C3 | C4 | N5 | 104.9° | 107.1° |
| C3 | C4 | C6 | 129.3° | 126.5° |
| N1 | C2 | H2 | 126.8° | 125.7° |
| C2 | N1 | N5 | 113.5° | 108.9° |
| N1 | N5 | C4 | 108.9° | 107.8° |
| N1 | N5 | H5 | 125.5° | 126.1° |
| C4 | N5 | H5 | 125.5° | 126.1° |
| N5 | C4 | C6 | 125.8° | 126.5° |
| C4 | C6 | C7 | 120.3° | 120.1° |
| C4 | C6 | C11 | 122.7° | 120.1° |
| C7 | C6 | C11 | 117.0° | 119.8° |
| C6 | C7 | C8 | 121.8° | 120.0° |
| C6 | C7 | H7 | 119.1° | 120.0° |
| C6 | C11 | C10 | 122.8° | 119.8° |
| C6 | C11 | O22 | 118.9° | 120.0° |
| C8 | C7 | H7 | 119.1° | 120.0° |
| C7 | C8 | CL20 | 116.7° | 120.0° |
| C7 | C8 | C9 | 122.3° | 120.1° |
| CL20 | C8 | C9 | 121.0° | 119.9° |
| C8 | C9 | O21 | 122.6° | 119.8° |
| C8 | C9 | C10 | 115.4° | 120.3° |
| O21 | C9 | C10 | 122.1° | 119.9° |
| C9 | O21 | H21 | 109.5° | 106.8° |
| C9 | C10 | C11 | 120.8° | 120.1° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| C10 | C11 | O22 | 118.3° | 120.2° |
| C11 | O22 | H22 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S28 | C31 | H311 | H312 | 120.0° | 119.9° |
| S28 | C31 | H311 | H313 | 120.0° | 120.0° |
| S28 | C31 | H312 | H313 | 120.1° | 120.0° |
| C31 | S28 | O29 | O30 | 108.7° | 135.8° |
| C31 | S28 | O29 | C25 | 120.4° | 110.0° |
| C31 | S28 | O30 | C25 | 124.7° | 110.0° |
| C31 | S28 | C25 | C26 | 100.8° | 90.0° |
| C31 | S28 | C25 | C24 | 79.4° | 90.2° |
| H311 | C31 | H312 | H313 | 120.0° | 120.1° |
| H311 | C31 | S28 | O29 | 38.8° | 169.7° |
| H311 | C31 | S28 | O30 | 77.0° | 49.7° |
| H311 | C31 | S28 | C25 | 157.2° | 60.0° |
| H312 | C31 | S28 | O29 | 158.8° | 49.8° |
| H312 | C31 | S28 | O30 | 43.0° | 169.7° |
| H312 | C31 | S28 | C25 | 82.8° | 60.0° |
| H313 | C31 | S28 | O29 | 81.2° | 70.3° |
| H313 | C31 | S28 | O30 | 163.0° | 70.3° |
| H313 | C31 | S28 | C25 | 37.2° | 180.0° |
| O29 | S28 | O30 | C25 | 128.5° | 114.3° |
| O29 | S28 | C25 | C26 | 147.3° | 153.9° |
| O29 | S28 | C25 | C24 | 32.5° | 25.9° |
| O30 | S28 | C25 | C26 | 18.1° | 26.2° |
| O30 | S28 | C25 | C24 | 161.7° | 153.6° |
| S28 | C25 | C26 | C24 | 179.8° | 179.8° |
| S28 | C25 | C26 | C27 | 179.2° | 180.0° |
| S28 | C25 | C26 | H26 | 0.8° | 0.0° |
| S28 | C25 | C24 | C23 | 179.2° | 179.8° |
| S28 | C25 | C24 | H24 | 0.8° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C19 | 0.3° | 0.1° |
| C25 | C26 | C27 | H27 | 179.6° | 179.9° |
| C26 | C25 | C24 | C23 | 1.0° | 0.4° |
| C26 | C25 | C24 | H24 | 179.0° | 179.9° |
| C24 | C25 | C26 | C27 | 1.0° | 0.2° |
| C24 | C25 | C26 | H26 | 179.0° | 179.8° |
| C25 | C24 | C23 | H24 | 180.0° | 179.7° |
| C25 | C24 | C23 | C19 | 0.4° | 0.3° |
| C25 | C24 | C23 | H23 | 179.6° | 179.8° |
| C26 | C27 | C19 | H27 | 180.0° | 179.8° |
| C26 | C27 | C19 | C23 | 1.8° | 0.2° |
| C26 | C27 | C19 | C18 | 179.1° | 180.0° |
| H26 | C26 | C27 | C19 | 179.6° | 180.0° |
| H26 | C26 | C27 | H27 | 0.4° | 0.1° |
| C27 | C19 | C23 | C24 | 1.8° | 0.1° |
| C27 | C19 | C23 | C18 | 177.5° | 179.9° |
| C27 | C19 | C23 | H23 | 178.2° | 180.0° |
| C27 | C19 | C18 | N15 | 93.6° | 89.9° |
| C27 | C19 | C18 | H181 | 22.4° | 150.0° |
| C27 | C19 | C18 | H182 | 146.3° | 30.0° |
| H27 | C27 | C19 | C23 | 178.2° | 180.0° |
| H27 | C27 | C19 | C18 | 0.9° | 0.1° |
| C24 | C23 | C19 | H23 | 180.0° | 179.9° |
| C24 | C23 | C19 | C18 | 179.3° | 179.8° |
| H24 | C24 | C23 | C19 | 179.6° | 180.0° |
| H24 | C24 | C23 | H23 | 0.4° | 0.1° |
| C23 | C19 | C18 | N15 | 89.1° | 90.0° |
| C23 | C19 | C18 | H181 | 154.9° | 30.1° |
| C23 | C19 | C18 | H182 | 30.9° | 150.1° |
| H23 | C23 | C19 | C18 | 0.7° | 0.1° |
| C19 | C18 | N15 | H181 | 116.0° | 120.0° |
| C19 | C18 | N15 | H182 | 120.0° | 119.9° |
| C19 | C18 | H181 | H182 | 117.6° | 119.9° |
| C19 | C18 | N15 | C16 | 11.5° | 170.0° |
| C19 | C18 | N15 | C14 | 121.3° | 56.1° |
| N15 | C18 | H181 | H182 | 117.6° | 120.1° |
| C18 | N15 | C16 | C14 | 130.7° | 113.8° |
| C18 | N15 | C16 | C17 | 135.7° | 175.1° |
| C18 | N15 | C16 | H161 | 17.7° | 55.0° |
| C18 | N15 | C16 | H162 | 104.3° | 64.9° |
| C18 | N15 | C14 | C13 | 177.6° | 175.1° |
| C18 | N15 | C14 | H141 | 65.1° | 64.9° |
| C18 | N15 | C14 | H142 | 57.6° | 55.0° |
| H181 | C18 | N15 | C16 | 104.5° | 50.0° |
| H181 | C18 | N15 | C14 | 122.7° | 63.9° |
| H182 | C18 | N15 | C16 | 131.6° | 70.1° |
| H182 | C18 | N15 | C14 | 1.3° | 176.0° |
| N15 | C16 | C17 | H161 | 118.0° | 120.1° |
| N15 | C16 | C17 | H162 | 120.0° | 120.0° |
| N15 | C16 | H161 | H162 | 118.8° | 119.9° |
| N15 | C16 | C17 | N12 | 40.0° | 63.0° |
| N15 | C16 | C17 | H171 | 77.5° | 177.0° |
| N15 | C16 | C17 | H172 | 160.0° | 57.1° |
| C16 | N15 | C14 | C13 | 45.3° | 61.3° |
| C16 | N15 | C14 | H141 | 162.7° | 178.7° |
| C16 | N15 | C14 | H142 | 74.7° | 58.8° |
| C14 | N15 | C16 | C17 | 5.0° | 61.3° |
| C14 | N15 | C16 | H161 | 113.0° | 58.8° |
| C14 | N15 | C16 | H162 | 125.0° | 178.7° |
| N15 | C14 | C13 | H141 | 117.3° | 120.0° |
| N15 | C14 | C13 | H142 | 120.0° | 120.1° |
| N15 | C14 | H141 | H142 | 118.3° | 119.9° |
| N15 | C14 | C13 | N12 | 40.0° | 62.9° |
| N15 | C14 | C13 | H131 | 78.9° | 177.0° |
| N15 | C14 | C13 | H132 | 160.0° | 57.1° |
| C17 | C16 | H161 | H162 | 118.8° | 120.0° |
| C16 | C17 | N12 | H171 | 117.5° | 120.0° |
| C16 | C17 | N12 | H172 | 120.0° | 120.1° |
| C16 | C17 | H171 | H172 | 118.5° | 119.9° |
| C16 | C17 | N12 | C13 | 45.9° | 61.2° |
| C16 | C17 | N12 | C3 | 136.1° | 175.1° |
| H161 | C16 | C17 | N12 | 158.0° | 57.1° |
| H161 | C16 | C17 | H171 | 40.6° | 63.0° |
| H161 | C16 | C17 | H172 | 82.0° | 177.2° |
| H162 | C16 | C17 | N12 | 80.0° | 177.0° |
| H162 | C16 | C17 | H171 | 162.5° | 57.0° |
| H162 | C16 | C17 | H172 | 40.0° | 62.9° |
| N12 | C17 | H171 | H172 | 118.4° | 119.9° |
| C17 | N12 | C13 | C14 | 5.5° | 61.2° |
| C17 | N12 | C13 | C3 | 177.9° | 113.9° |
| C17 | N12 | C13 | H131 | 124.4° | 178.8° |
| C17 | N12 | C13 | H132 | 114.5° | 58.8° |
| C17 | N12 | C3 | C2 | 126.7° | 114.1° |
| C17 | N12 | C3 | C4 | 54.7° | 66.2° |
| H171 | C17 | N12 | C13 | 71.6° | 178.7° |
| H171 | C17 | N12 | C3 | 106.4° | 64.9° |
| H172 | C17 | N12 | C13 | 165.9° | 58.9° |
| H172 | C17 | N12 | C3 | 16.2° | 55.0° |
| C13 | C14 | H141 | H142 | 118.3° | 119.9° |
| C14 | C13 | N12 | H131 | 118.9° | 120.0° |
| C14 | C13 | N12 | H132 | 120.0° | 120.0° |
| C14 | C13 | H131 | H132 | 119.3° | 119.9° |
| C14 | C13 | N12 | C3 | 176.5° | 175.1° |
| H141 | C14 | C13 | N12 | 157.4° | 177.0° |
| H141 | C14 | C13 | H131 | 38.5° | 56.9° |
| H141 | C14 | C13 | H132 | 82.6° | 62.9° |
| H142 | C14 | C13 | N12 | 79.9° | 57.1° |
| H142 | C14 | C13 | H131 | 161.1° | 63.0° |
| H142 | C14 | C13 | H132 | 40.0° | 177.2° |
| N12 | C13 | H131 | H132 | 119.3° | 120.0° |
| C13 | N12 | C3 | C2 | 51.2° | 0.1° |
| C13 | N12 | C3 | C4 | 127.4° | 179.8° |
| H131 | C13 | N12 | C3 | 57.6° | 64.9° |
| H132 | C13 | N12 | C3 | 63.5° | 55.1° |
| N12 | C3 | C2 | C4 | 179.0° | 179.8° |
| N12 | C3 | C2 | N1 | 179.5° | 180.0° |
| N12 | C3 | C2 | H2 | 0.5° | 0.1° |
| N12 | C3 | C4 | N5 | 179.6° | 179.8° |
| N12 | C3 | C4 | C6 | 0.9° | 0.3° |
| C3 | C2 | N1 | H2 | 180.0° | 179.9° |
| C3 | C2 | N1 | N5 | 1.0° | 0.0° |
| C2 | C3 | C4 | N5 | 1.6° | 0.4° |
| C2 | C3 | C4 | C6 | 179.7° | 180.0° |
| C4 | C3 | C2 | N1 | 0.5° | 0.3° |
| C4 | C3 | C2 | H2 | 179.5° | 179.7° |
| C3 | C4 | N5 | N1 | 2.2° | 0.4° |
| C3 | C4 | N5 | C6 | 178.7° | 179.6° |
| C3 | C4 | N5 | H5 | 177.8° | 179.8° |
| C3 | C4 | C6 | C7 | 57.1° | 113.8° |
| C3 | C4 | C6 | C11 | 122.9° | 66.5° |
| C2 | N1 | N5 | C4 | 2.1° | 0.2° |
| C2 | N1 | N5 | H5 | 177.9° | 179.9° |
| H2 | C2 | N1 | N5 | 179.0° | 179.9° |
| N1 | N5 | C4 | H5 | 180.0° | 179.8° |
| N1 | N5 | C4 | C6 | 179.0° | 180.0° |
| N5 | C4 | C6 | C7 | 124.5° | 65.6° |
| N5 | C4 | C6 | C11 | 55.5° | 114.0° |
| H5 | N5 | C4 | C6 | 1.0° | 0.2° |
| C4 | C6 | C7 | C11 | 180.0° | 179.7° |
| C4 | C6 | C7 | C8 | 179.3° | 180.0° |
| C4 | C6 | C7 | H7 | 0.7° | 0.1° |
| C4 | C6 | C11 | C10 | 179.0° | 179.8° |
| C4 | C6 | C11 | O22 | 0.3° | 0.3° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | CL20 | 179.4° | 179.9° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| C7 | C6 | C11 | C10 | 1.1° | 0.6° |
| C7 | C6 | C11 | O22 | 179.7° | 179.9° |
| C11 | C6 | C7 | C8 | 0.8° | 0.3° |
| C11 | C6 | C7 | H7 | 179.2° | 179.8° |
| C6 | C11 | C10 | C9 | 0.2° | 0.5° |
| C6 | C11 | C10 | O22 | 178.6° | 179.5° |
| C6 | C11 | C10 | H10 | 179.8° | 179.7° |
| C6 | C11 | O22 | H22 | 31.4° | 85.6° |
| C7 | C8 | CL20 | C9 | 179.8° | 180.0° |
| C7 | C8 | C9 | O21 | 178.1° | 180.0° |
| C7 | C8 | C9 | C10 | 2.0° | 0.0° |
| H7 | C7 | C8 | CL20 | 0.6° | 0.1° |
| H7 | C7 | C8 | C9 | 179.2° | 179.9° |
| CL20 | C8 | C9 | O21 | 1.6° | 0.0° |
| CL20 | C8 | C9 | C10 | 178.3° | 180.0° |
| C8 | C9 | O21 | C10 | 179.9° | 180.0° |
| C8 | C9 | O21 | H21 | 86.3° | 90.0° |
| C8 | C9 | C10 | C11 | 1.6° | 0.2° |
| C8 | C9 | C10 | H10 | 178.4° | 180.0° |
| O21 | C9 | C10 | C11 | 178.4° | 179.7° |
| O21 | C9 | C10 | H10 | 1.6° | 0.0° |
| C10 | C9 | O21 | H21 | 93.6° | 89.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | O22 | 178.5° | 180.0° |
| C10 | C11 | O22 | H22 | 149.9° | 94.9° |
| H10 | C10 | C11 | O22 | 1.5° | 0.2° |
