D89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C32 | sing | 1.53Å | 1.53Å | |
| C22 | S21 | sing | 1.81Å | 1.81Å | |
| O24 | S21 | doub | 1.42Å | 1.46Å | |
| S21 | O23 | doub | 1.42Å | 1.47Å | |
| S21 | C20 | sing | 1.81Å | 1.83Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C20 | C14 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.48Å | 1.53Å | |
| C7 | N4 | sing | 1.36Å | 1.37Å | Aromatic |
| O11 | C6 | doub | 1.22Å | 1.18Å | |
| C5 | C6 | sing | 1.46Å | 1.41Å | |
| C5 | N4 | sing | 1.38Å | 1.30Å | Aromatic |
| C12 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.32Å | |
| N4 | C3 | sing | 1.47Å | 1.36Å | |
| C15 | N16 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C2 | doub | 1.29Å | 1.32Å | |
| C3 | C2 | sing | 1.51Å | 1.38Å | |
| C17 | N16 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.39Å | |
| O18 | C19 | sing | 1.36Å | 1.38Å | |
| C25 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | F30 | sing | 1.35Å | 1.36Å | |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.37Å | Aromatic |
| C27 | F31 | sing | 1.35Å | 1.36Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C2 | H021 | sing | 1.08Å | 1.08Å | |
| C3 | H031 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H081 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | C22 | S21 | 109.7° | 109.4° |
| C32 | C22 | H222 | 109.4° | 109.5° |
| C32 | C22 | H221 | 109.4° | 109.5° |
| C22 | C32 | H321 | 109.5° | 109.5° |
| C22 | C32 | H323 | 109.5° | 109.5° |
| C22 | C32 | H322 | 109.5° | 109.4° |
| C22 | S21 | O24 | 114.0° | 108.6° |
| C22 | S21 | O23 | 107.4° | 108.6° |
| C22 | S21 | C20 | 111.6° | 101.9° |
| S21 | C22 | H222 | 109.4° | 109.5° |
| S21 | C22 | H221 | 109.4° | 109.5° |
| O24 | S21 | O23 | 100.5° | 119.2° |
| O24 | S21 | C20 | 109.0° | 108.6° |
| O23 | S21 | C20 | 114.0° | 108.6° |
| S21 | C20 | C14 | 110.6° | 109.5° |
| S21 | C20 | H202 | 109.2° | 109.5° |
| S21 | C20 | H201 | 109.2° | 109.4° |
| C10 | C9 | C8 | 127.0° | 126.2° |
| C10 | C9 | C5 | 126.3° | 126.3° |
| C9 | C10 | H102 | 109.5° | 109.4° |
| C9 | C10 | H103 | 109.4° | 109.5° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C20 | C14 | C13 | 119.2° | 120.3° |
| C20 | C14 | C15 | 119.1° | 120.3° |
| C14 | C20 | H202 | 109.2° | 109.5° |
| C14 | C20 | H201 | 109.2° | 109.4° |
| C9 | C8 | C7 | 106.5° | 107.7° |
| C8 | C9 | C5 | 106.7° | 107.5° |
| C9 | C8 | H081 | 126.7° | 126.1° |
| C8 | C7 | C12 | 122.4° | 125.8° |
| C8 | C7 | N4 | 107.7° | 108.3° |
| C7 | C8 | H081 | 126.7° | 126.2° |
| C9 | C5 | C6 | 130.8° | 132.8° |
| C9 | C5 | N4 | 108.5° | 107.8° |
| C14 | C13 | C12 | 116.7° | 118.4° |
| C13 | C14 | C15 | 121.7° | 119.4° |
| C14 | C13 | H131 | 121.7° | 120.8° |
| C13 | C12 | C7 | 119.6° | 120.6° |
| C13 | C12 | C17 | 118.9° | 118.8° |
| C12 | C13 | H131 | 121.7° | 120.8° |
| C14 | C15 | N16 | 120.0° | 121.2° |
| C14 | C15 | H151 | 120.0° | 119.4° |
| C12 | C7 | N4 | 129.8° | 125.9° |
| C7 | C12 | C17 | 121.4° | 120.6° |
| C7 | N4 | C5 | 110.5° | 108.7° |
| C7 | N4 | C3 | 130.4° | 133.4° |
| O11 | C6 | C5 | 119.7° | 119.0° |
| O11 | C6 | N1 | 120.6° | 119.0° |
| C6 | C5 | N4 | 120.7° | 119.4° |
| C5 | C6 | N1 | 119.7° | 121.9° |
| C5 | N4 | C3 | 119.1° | 117.9° |
| C12 | C17 | N16 | 122.8° | 120.4° |
| C12 | C17 | O18 | 117.9° | 119.8° |
| C6 | N1 | C2 | 120.3° | 123.0° |
| N4 | C3 | C2 | 119.9° | 117.8° |
| N4 | C3 | H031 | 106.8° | 107.8° |
| N4 | C3 | H1 | 106.8° | 107.8° |
| C15 | N16 | C17 | 119.9° | 121.8° |
| N16 | C15 | H151 | 120.0° | 119.4° |
| N1 | C2 | C3 | 120.3° | 120.0° |
| N1 | C2 | H021 | 119.8° | 120.0° |
| C3 | C2 | H021 | 119.8° | 120.0° |
| C2 | C3 | H031 | 106.8° | 107.7° |
| C2 | C3 | H1 | 106.8° | 107.8° |
| N16 | C17 | O18 | 119.3° | 119.8° |
| C17 | O18 | C19 | 112.0° | 118.0° |
| O18 | C19 | C25 | 121.0° | 120.0° |
| O18 | C19 | C29 | 118.1° | 120.1° |
| C19 | C25 | C26 | 118.7° | 120.0° |
| C25 | C19 | C29 | 120.9° | 119.9° |
| C19 | C25 | H251 | 120.7° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.1° |
| C25 | C26 | H261 | 120.0° | 119.9° |
| C26 | C25 | H251 | 120.6° | 120.0° |
| C19 | C29 | F30 | 120.0° | 120.0° |
| C19 | C29 | C28 | 120.7° | 120.0° |
| C26 | C27 | C28 | 120.7° | 120.1° |
| C26 | C27 | F31 | 121.3° | 119.9° |
| C27 | C26 | H261 | 119.9° | 120.0° |
| F30 | C29 | C28 | 119.4° | 120.0° |
| C29 | C28 | C27 | 119.0° | 120.0° |
| C29 | C28 | H281 | 120.5° | 120.0° |
| C28 | C27 | F31 | 118.1° | 120.0° |
| C27 | C28 | H281 | 120.5° | 120.0° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H103 | C10 | H101 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H031 | C3 | H1 | 109.5° | 107.5° |
| H321 | C32 | H323 | 109.4° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H323 | C32 | H322 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | C22 | S21 | H222 | 120.0° | 120.0° |
| C32 | C22 | S21 | H221 | 120.1° | 120.0° |
| C32 | C22 | S21 | O24 | 174.1° | 65.5° |
| C32 | C22 | S21 | O23 | 75.5° | 65.5° |
| C32 | C22 | S21 | C20 | 50.1° | 180.0° |
| C32 | C22 | H222 | H221 | 119.9° | 120.0° |
| C22 | C32 | H321 | H323 | 120.0° | 120.0° |
| C22 | C32 | H321 | H322 | 120.1° | 120.0° |
| C22 | C32 | H323 | H322 | 120.0° | 120.0° |
| C22 | S21 | O24 | O23 | 114.6° | 125.0° |
| C22 | S21 | O24 | C20 | 125.4° | 110.0° |
| C22 | S21 | O23 | C20 | 124.2° | 110.1° |
| C22 | S21 | C20 | C14 | 109.2° | 180.0° |
| C22 | S21 | C20 | H202 | 130.6° | 60.0° |
| C22 | S21 | C20 | H201 | 11.0° | 60.0° |
| S21 | C22 | H222 | H221 | 119.9° | 120.0° |
| S21 | C22 | C32 | H321 | 180.0° | 60.0° |
| S21 | C22 | C32 | H323 | 60.0° | 60.0° |
| S21 | C22 | C32 | H322 | 60.0° | 180.0° |
| O24 | S21 | O23 | C20 | 116.4° | 125.0° |
| O24 | S21 | C20 | C14 | 124.0° | 65.6° |
| O24 | S21 | C20 | H202 | 3.8° | 54.5° |
| O24 | S21 | C20 | H201 | 115.8° | 174.5° |
| O24 | S21 | C22 | H222 | 65.8° | 54.4° |
| O24 | S21 | C22 | H221 | 54.1° | 174.5° |
| O23 | S21 | C20 | C14 | 12.7° | 65.5° |
| O23 | S21 | C20 | H202 | 107.5° | 174.5° |
| O23 | S21 | C20 | H201 | 132.9° | 54.5° |
| O23 | S21 | C22 | H222 | 44.5° | 174.5° |
| O23 | S21 | C22 | H221 | 164.5° | 54.4° |
| S21 | C20 | C14 | H202 | 120.2° | 120.0° |
| S21 | C20 | C14 | H201 | 120.2° | 119.9° |
| S21 | C20 | C14 | C13 | 56.8° | 90.0° |
| S21 | C20 | C14 | C15 | 124.3° | 90.0° |
| S21 | C20 | H202 | H201 | 119.5° | 120.0° |
| C20 | S21 | C22 | H222 | 170.2° | 60.0° |
| C20 | S21 | C22 | H221 | 69.9° | 60.1° |
| C10 | C9 | C8 | C5 | 179.1° | 179.9° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C10 | C9 | C5 | C6 | 0.8° | 0.0° |
| C10 | C9 | C5 | N4 | 179.0° | 180.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H101 | 120.0° | 120.0° |
| C9 | C10 | H103 | H101 | 120.0° | 120.0° |
| C10 | C9 | C8 | H081 | 0.1° | 0.1° |
| C20 | C14 | C13 | C15 | 178.8° | 180.0° |
| C20 | C14 | C13 | C12 | 179.8° | 180.0° |
| C20 | C14 | C15 | N16 | 179.3° | 180.0° |
| C20 | C14 | C13 | H131 | 0.2° | 0.3° |
| C20 | C14 | C15 | H151 | 0.7° | 0.1° |
| C14 | C20 | H202 | H201 | 119.5° | 120.0° |
| C9 | C8 | C7 | H081 | 180.0° | 179.9° |
| C9 | C8 | C7 | C12 | 178.2° | 180.0° |
| C9 | C8 | C7 | N4 | 1.6° | 0.1° |
| C8 | C9 | C5 | C6 | 180.0° | 179.9° |
| C8 | C9 | C5 | N4 | 0.1° | 0.0° |
| C8 | C9 | C10 | H102 | 90.6° | 90.0° |
| C8 | C9 | C10 | H103 | 149.5° | 150.0° |
| C8 | C9 | C10 | H101 | 29.5° | 29.9° |
| C7 | C8 | C9 | C5 | 0.9° | 0.1° |
| C8 | C7 | C12 | C13 | 34.3° | 132.2° |
| C8 | C7 | C12 | N4 | 175.8° | 179.9° |
| C8 | C7 | N4 | C5 | 1.7° | 0.0° |
| C8 | C7 | C12 | C17 | 141.7° | 47.8° |
| C8 | C7 | N4 | C3 | 179.7° | 180.0° |
| C9 | C5 | N4 | C7 | 1.1° | 0.0° |
| C9 | C5 | C6 | O11 | 0.2° | 0.0° |
| C9 | C5 | C6 | N4 | 179.9° | 180.0° |
| C9 | C5 | C6 | N1 | 179.6° | 180.0° |
| C9 | C5 | N4 | C3 | 179.3° | 180.0° |
| C5 | C9 | C10 | H102 | 90.5° | 90.1° |
| C5 | C9 | C10 | H103 | 29.5° | 29.9° |
| C5 | C9 | C10 | H101 | 149.5° | 150.0° |
| C5 | C9 | C8 | H081 | 179.0° | 179.9° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C7 | 178.3° | 180.0° |
| C14 | C13 | C12 | C17 | 2.2° | 0.0° |
| C13 | C14 | C15 | N16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H151 | 179.5° | 179.9° |
| C13 | C14 | C20 | H202 | 177.0° | 150.0° |
| C13 | C14 | C20 | H201 | 63.4° | 30.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.0° |
| C13 | C12 | C7 | C17 | 176.0° | 180.0° |
| C13 | C12 | C7 | N4 | 149.9° | 47.6° |
| C13 | C12 | C17 | N16 | 2.4° | 0.0° |
| C13 | C12 | C17 | O18 | 179.0° | 180.0° |
| C14 | C15 | N16 | H151 | 180.0° | 179.9° |
| C14 | C15 | N16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C13 | H131 | 178.6° | 179.7° |
| C15 | C14 | C20 | H202 | 4.2° | 30.0° |
| C15 | C14 | C20 | H201 | 115.5° | 150.0° |
| C12 | C7 | N4 | C5 | 178.0° | 179.9° |
| C12 | C7 | N4 | C3 | 4.0° | 0.1° |
| C7 | C12 | C17 | N16 | 178.4° | 180.0° |
| C7 | C12 | C17 | O18 | 3.0° | 0.0° |
| C7 | C12 | C13 | H131 | 1.7° | 0.3° |
| C12 | C7 | C8 | H081 | 1.7° | 0.2° |
| C7 | N4 | C5 | C6 | 179.0° | 180.0° |
| C7 | N4 | C5 | C3 | 178.2° | 180.0° |
| N4 | C7 | C12 | C17 | 34.2° | 132.3° |
| C7 | N4 | C3 | C2 | 178.2° | 180.0° |
| C7 | N4 | C3 | H031 | 56.7° | 57.9° |
| C7 | N4 | C3 | H1 | 60.4° | 57.9° |
| N4 | C7 | C8 | H081 | 178.3° | 179.9° |
| O11 | C6 | C5 | N1 | 179.5° | 180.0° |
| O11 | C6 | C5 | N4 | 180.0° | 180.0° |
| O11 | C6 | N1 | C2 | 179.2° | 180.0° |
| C6 | C5 | N4 | C3 | 0.8° | 0.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| N4 | C5 | C6 | N1 | 0.5° | 0.0° |
| C5 | N4 | C3 | C2 | 0.4° | 0.0° |
| C5 | N4 | C3 | H031 | 121.1° | 122.1° |
| C5 | N4 | C3 | H1 | 121.8° | 122.1° |
| C12 | C17 | N16 | C15 | 1.4° | 0.0° |
| C12 | C17 | N16 | O18 | 178.6° | 180.0° |
| C12 | C17 | O18 | C19 | 122.5° | 175.0° |
| C17 | C12 | C13 | H131 | 177.7° | 179.7° |
| C6 | N1 | C2 | C3 | 0.6° | 0.0° |
| C6 | N1 | C2 | H021 | 179.3° | 180.0° |
| N4 | C3 | C2 | N1 | 0.3° | 0.0° |
| N4 | C3 | C2 | H031 | 121.5° | 122.1° |
| N4 | C3 | C2 | H1 | 121.5° | 122.1° |
| N4 | C3 | C2 | H021 | 179.6° | 180.0° |
| N4 | C3 | H031 | H1 | 115.3° | 115.9° |
| C15 | N16 | C17 | O18 | 180.0° | 180.0° |
| N1 | C2 | C3 | H021 | 180.0° | 179.9° |
| N1 | C2 | C3 | H031 | 121.8° | 122.1° |
| N1 | C2 | C3 | H1 | 121.1° | 122.1° |
| C2 | C3 | H031 | H1 | 115.3° | 116.0° |
| N16 | C17 | O18 | C19 | 58.9° | 5.0° |
| C17 | N16 | C15 | H151 | 179.6° | 179.9° |
| C17 | O18 | C19 | C25 | 38.7° | 97.3° |
| C17 | O18 | C19 | C29 | 141.7° | 81.8° |
| O18 | C19 | C25 | C29 | 179.6° | 179.1° |
| O18 | C19 | C25 | C26 | 179.9° | 179.7° |
| O18 | C19 | C29 | F30 | 0.2° | 0.1° |
| O18 | C19 | C29 | C28 | 179.5° | 180.0° |
| O18 | C19 | C25 | H251 | 0.1° | 0.3° |
| C19 | C25 | C26 | H251 | 180.0° | 180.0° |
| C19 | C25 | C26 | C27 | 0.3° | 0.1° |
| C25 | C19 | C29 | F30 | 179.7° | 179.2° |
| C25 | C19 | C29 | C28 | 0.1° | 0.9° |
| C19 | C25 | C26 | H261 | 179.8° | 179.8° |
| C26 | C25 | C19 | C29 | 0.4° | 0.6° |
| C25 | C26 | C27 | H261 | 180.0° | 179.8° |
| C25 | C26 | C27 | C28 | 0.3° | 0.2° |
| C25 | C26 | C27 | F31 | 179.8° | 179.7° |
| C19 | C29 | F30 | C28 | 179.7° | 179.9° |
| C19 | C29 | C28 | C27 | 0.6° | 0.6° |
| C19 | C29 | C28 | H281 | 179.4° | 179.4° |
| C29 | C19 | C25 | H251 | 179.6° | 179.4° |
| C26 | C27 | C28 | C29 | 0.7° | 0.1° |
| C26 | C27 | C28 | F31 | 179.5° | 179.9° |
| C26 | C27 | C28 | H281 | 179.3° | 180.0° |
| C27 | C26 | C25 | H251 | 179.7° | 179.9° |
| F30 | C29 | C28 | C27 | 179.7° | 179.5° |
| F30 | C29 | C28 | H281 | 0.3° | 0.5° |
| C29 | C28 | C27 | H281 | 180.0° | 179.9° |
| C29 | C28 | C27 | F31 | 179.8° | 180.0° |
| C28 | C27 | C26 | H261 | 179.7° | 180.0° |
| F31 | C27 | C26 | H261 | 0.2° | 0.1° |
| F31 | C27 | C28 | H281 | 0.2° | 0.1° |
| H102 | C10 | H103 | H101 | 120.0° | 120.0° |
| H222 | C22 | C32 | H321 | 60.0° | 180.0° |
| H222 | C22 | C32 | H323 | 60.0° | 59.9° |
| H222 | C22 | C32 | H322 | 180.0° | 60.0° |
| H221 | C22 | C32 | H321 | 60.0° | 60.0° |
| H221 | C22 | C32 | H323 | 179.9° | 180.0° |
| H221 | C22 | C32 | H322 | 60.1° | 60.0° |
| H261 | C26 | C25 | H251 | 0.2° | 0.2° |
| H021 | C2 | C3 | H031 | 58.2° | 57.9° |
| H021 | C2 | C3 | H1 | 58.9° | 57.9° |
| H321 | C32 | H323 | H322 | 120.0° | 120.0° |
