A1B51
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.33Å | 1.28Å | |
| C1 | C2 | sing | 1.48Å | 1.47Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | S | sing | 1.81Å | 1.79Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.62Å | |
| N | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 126.4° | 120.0° |
| C | C1 | H3 | 116.8° | 120.0° |
| C1 | C | H2 | 120.0° | 120.0° |
| C1 | C | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | C7 | 120.4° | 120.2° |
| C2 | C1 | H3 | 116.8° | 120.0° |
| C2 | C3 | C4 | 120.4° | 119.9° |
| C3 | C2 | C7 | 119.2° | 119.7° |
| C2 | C3 | H4 | 119.8° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| C4 | C3 | H4 | 119.8° | 120.1° |
| C4 | C5 | C6 | 120.2° | 120.3° |
| C5 | C4 | H5 | 119.9° | 119.9° |
| C4 | C5 | H6 | 119.9° | 119.9° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C6 | C5 | H6 | 119.9° | 119.8° |
| C5 | C6 | H7 | 119.5° | 119.9° |
| C6 | C7 | C2 | 119.1° | 119.9° |
| C6 | C7 | C8 | 118.6° | 120.0° |
| C7 | C6 | H7 | 119.6° | 119.9° |
| C2 | C7 | C8 | 122.3° | 120.0° |
| C7 | C8 | S | 113.3° | 109.5° |
| C7 | C8 | H8 | 108.5° | 109.5° |
| C7 | C8 | H9 | 108.5° | 109.5° |
| C8 | S | O | 108.0° | 110.5° |
| C8 | S | O1 | 108.4° | 110.6° |
| C8 | S | N | 106.0° | 104.4° |
| S | C8 | H8 | 108.5° | 109.5° |
| S | C8 | H9 | 108.5° | 109.5° |
| O | S | O1 | 119.1° | 121.0° |
| O | S | N | 107.0° | 104.3° |
| O1 | S | N | 107.6° | 104.3° |
| S | N | C9 | 118.5° | 120.6° |
| S | N | C14 | 121.8° | 120.6° |
| N | C9 | C10 | 110.2° | 108.8° |
| C9 | N | C14 | 113.5° | 118.7° |
| N | C9 | H11 | 109.3° | 109.6° |
| N | C9 | H10 | 109.3° | 109.7° |
| C9 | C10 | C11 | 110.8° | 109.3° |
| C9 | C10 | H12 | 109.1° | 109.5° |
| C9 | C10 | H13 | 109.1° | 109.5° |
| C10 | C9 | H11 | 109.3° | 109.6° |
| C10 | C9 | H10 | 109.3° | 109.6° |
| C10 | C11 | C12 | 111.3° | 109.5° |
| C11 | C10 | H12 | 109.1° | 109.5° |
| C11 | C10 | H13 | 109.1° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.5° |
| C10 | C11 | H15 | 109.0° | 109.5° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C11 | C12 | C14 | 108.1° | 109.3° |
| C11 | C12 | H | 110.2° | 109.5° |
| C12 | C11 | H14 | 109.0° | 109.5° |
| C12 | C11 | H15 | 109.0° | 109.5° |
| C12 | C13 | N1 | 115.7° | 120.0° |
| C12 | C13 | O2 | 121.0° | 120.0° |
| C13 | C12 | C14 | 106.5° | 109.5° |
| C13 | C12 | H | 110.5° | 109.5° |
| N1 | C13 | O2 | 123.2° | 120.0° |
| C13 | N1 | H17 | 120.0° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C12 | C14 | N | 107.8° | 108.8° |
| C14 | C12 | H | 110.2° | 109.6° |
| C12 | C14 | H18 | 109.9° | 109.6° |
| C12 | C14 | H19 | 109.9° | 109.6° |
| N | C14 | H18 | 109.9° | 109.6° |
| N | C14 | H19 | 109.9° | 109.7° |
| H17 | N1 | H16 | 120.0° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H11 | C9 | H10 | 109.5° | 109.6° |
| H18 | C14 | H19 | 109.5° | 109.6° |
| H2 | C | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H3 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 7.0° | 0.0° |
| C | C1 | C2 | C7 | 171.2° | 179.4° |
| C1 | C | H2 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C7 | 178.2° | 179.5° |
| C1 | C2 | C3 | C4 | 177.3° | 180.0° |
| C1 | C2 | C7 | C6 | 176.6° | 179.7° |
| C1 | C2 | C7 | C8 | 4.3° | 0.2° |
| C2 | C1 | C | H2 | 180.0° | 180.0° |
| C2 | C1 | C | H1 | 0.0° | 0.1° |
| C1 | C2 | C3 | H4 | 2.7° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C7 | C6 | 1.6° | 0.2° |
| C3 | C2 | C7 | C8 | 177.5° | 179.7° |
| C2 | C3 | C4 | H5 | 179.8° | 179.7° |
| C3 | C2 | C1 | H3 | 173.0° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C4 | C3 | C2 | C7 | 0.9° | 0.5° |
| C3 | C4 | C5 | H6 | 179.5° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H7 | 179.8° | 180.0° |
| C5 | C4 | C3 | H4 | 179.8° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 1.3° | 0.1° |
| C5 | C6 | C7 | C8 | 177.9° | 180.0° |
| C6 | C5 | C4 | H5 | 179.5° | 180.0° |
| C6 | C7 | C2 | C8 | 179.1° | 179.9° |
| C6 | C7 | C8 | S | 77.9° | 90.0° |
| C7 | C6 | C5 | H6 | 179.8° | 179.9° |
| C6 | C7 | C8 | H8 | 42.7° | 150.0° |
| C6 | C7 | C8 | H9 | 161.5° | 30.1° |
| C2 | C7 | C8 | S | 101.2° | 89.9° |
| C2 | C7 | C6 | H7 | 178.7° | 180.0° |
| C2 | C7 | C8 | H8 | 138.2° | 30.1° |
| C2 | C7 | C8 | H9 | 19.4° | 150.0° |
| C7 | C2 | C1 | H3 | 8.8° | 0.5° |
| C7 | C2 | C3 | H4 | 179.1° | 180.0° |
| C7 | C8 | S | H8 | 120.6° | 120.0° |
| C7 | C8 | S | H9 | 120.6° | 120.1° |
| C7 | C8 | S | O | 78.1° | 68.4° |
| C7 | C8 | S | O1 | 52.2° | 68.4° |
| C7 | C8 | S | N | 167.5° | 180.0° |
| C8 | C7 | C6 | H7 | 2.1° | 0.1° |
| C7 | C8 | H8 | H9 | 118.2° | 120.0° |
| C8 | S | O | O1 | 124.0° | 131.6° |
| C8 | S | O | N | 113.7° | 111.7° |
| C8 | S | O1 | N | 114.2° | 111.7° |
| C8 | S | N | C9 | 59.3° | 90.0° |
| C8 | S | N | C14 | 150.1° | 90.1° |
| S | C8 | H8 | H9 | 118.3° | 120.0° |
| O | S | O1 | N | 121.9° | 116.7° |
| O | S | N | C9 | 55.8° | 26.0° |
| O | S | N | C14 | 94.9° | 153.9° |
| O | S | C8 | H8 | 42.5° | 171.6° |
| O | S | C8 | H9 | 161.4° | 51.7° |
| O1 | S | N | C9 | 175.1° | 153.9° |
| O1 | S | N | C14 | 34.3° | 26.1° |
| O1 | S | C8 | H8 | 172.8° | 51.6° |
| O1 | S | C8 | H9 | 68.3° | 171.6° |
| S | N | C9 | C14 | 153.0° | 179.9° |
| S | N | C9 | C10 | 148.2° | 126.4° |
| S | N | C14 | C12 | 144.7° | 126.3° |
| N | S | C8 | H8 | 71.9° | 60.0° |
| N | S | C8 | H9 | 46.9° | 59.9° |
| S | N | C9 | H11 | 91.7° | 6.6° |
| S | N | C9 | H10 | 28.1° | 113.8° |
| S | N | C14 | H18 | 95.6° | 113.9° |
| S | N | C14 | H19 | 25.0° | 6.5° |
| N | C9 | C10 | H11 | 120.1° | 119.8° |
| N | C9 | C10 | H10 | 120.1° | 119.9° |
| N | C9 | C10 | C11 | 52.0° | 54.6° |
| C9 | N | C14 | C12 | 63.3° | 53.6° |
| N | C9 | C10 | H12 | 172.2° | 65.3° |
| N | C9 | C10 | H13 | 68.2° | 174.6° |
| N | C9 | H11 | H10 | 119.7° | 120.5° |
| C9 | N | C14 | H18 | 56.4° | 66.2° |
| C9 | N | C14 | H19 | 176.9° | 173.5° |
| C9 | C10 | C11 | H12 | 120.2° | 120.0° |
| C9 | C10 | C11 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 53.6° | 61.4° |
| C10 | C9 | N | C14 | 58.8° | 53.6° |
| C9 | C10 | H12 | H13 | 119.4° | 120.1° |
| C9 | C10 | C11 | H14 | 66.7° | 58.6° |
| C9 | C10 | C11 | H15 | 173.9° | 178.6° |
| C10 | C9 | H11 | H10 | 119.7° | 120.3° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | H15 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 174.4° | 178.7° |
| C10 | C11 | C12 | C14 | 57.8° | 61.4° |
| C11 | C10 | H12 | H13 | 119.4° | 120.0° |
| C10 | C11 | C12 | H | 62.7° | 58.7° |
| C10 | C11 | H14 | H15 | 119.1° | 119.9° |
| C11 | C10 | C9 | H11 | 68.0° | 174.4° |
| C11 | C10 | C9 | H10 | 172.1° | 65.3° |
| C11 | C12 | C13 | C14 | 117.6° | 119.8° |
| C11 | C12 | C13 | H | 122.7° | 120.1° |
| C11 | C12 | C13 | N1 | 127.6° | 60.1° |
| C11 | C12 | C13 | O2 | 56.1° | 119.9° |
| C11 | C12 | C14 | H | 120.5° | 120.1° |
| C11 | C12 | C14 | N | 60.8° | 54.7° |
| C12 | C11 | C10 | H12 | 173.8° | 58.6° |
| C12 | C11 | C10 | H13 | 66.6° | 178.6° |
| C12 | C11 | H14 | H15 | 119.2° | 120.0° |
| C11 | C12 | C14 | H18 | 58.9° | 65.1° |
| C11 | C12 | C14 | H19 | 179.5° | 174.6° |
| C12 | C13 | N1 | O2 | 176.2° | 179.9° |
| C13 | C12 | C14 | H | 119.8° | 120.0° |
| C13 | C12 | C14 | N | 179.5° | 174.6° |
| C12 | C13 | N1 | H17 | 176.2° | 180.0° |
| C12 | C13 | N1 | H16 | 3.8° | 0.4° |
| C13 | C12 | C11 | H14 | 54.1° | 61.3° |
| C13 | C12 | C11 | H15 | 65.3° | 58.7° |
| C13 | C12 | C14 | H18 | 60.7° | 54.8° |
| C13 | C12 | C14 | H19 | 59.8° | 65.5° |
| N1 | C13 | C12 | C14 | 114.8° | 179.9° |
| C13 | N1 | H17 | H16 | 180.0° | 179.6° |
| N1 | C13 | C12 | H | 4.9° | 59.9° |
| O2 | C13 | C12 | C14 | 61.5° | 0.1° |
| O2 | C13 | N1 | H17 | 0.0° | 0.0° |
| O2 | C13 | N1 | H16 | 180.0° | 179.7° |
| O2 | C13 | C12 | H | 178.9° | 120.0° |
| C12 | C14 | N | H18 | 119.7° | 119.8° |
| C12 | C14 | N | H19 | 119.7° | 119.9° |
| C14 | C12 | C11 | H14 | 62.5° | 58.6° |
| C14 | C12 | C11 | H15 | 178.1° | 178.6° |
| C12 | C14 | H18 | H19 | 120.8° | 120.3° |
| N | C14 | C12 | H | 59.7° | 65.4° |
| C14 | N | C9 | H11 | 61.3° | 173.4° |
| C14 | N | C9 | H10 | 178.9° | 66.2° |
| N | C14 | H18 | H19 | 120.7° | 120.4° |
| H5 | C4 | C5 | H6 | 0.5° | 0.0° |
| H5 | C4 | C3 | H4 | 0.1° | 0.2° |
| H6 | C5 | C6 | H7 | 0.2° | 0.1° |
| H12 | C10 | C11 | H14 | 53.5° | 178.6° |
| H12 | C10 | C11 | H15 | 65.9° | 61.4° |
| H12 | C10 | C9 | H11 | 52.1° | 54.4° |
| H12 | C10 | C9 | H10 | 67.7° | 174.7° |
| H13 | C10 | C11 | H14 | 173.2° | 61.3° |
| H13 | C10 | C11 | H15 | 53.7° | 58.6° |
| H13 | C10 | C9 | H11 | 171.8° | 65.6° |
| H13 | C10 | C9 | H10 | 51.9° | 54.7° |
| H | C12 | C11 | H14 | 177.0° | 178.7° |
| H | C12 | C11 | H15 | 57.5° | 61.3° |
| H | C12 | C14 | H18 | 179.5° | 174.8° |
| H | C12 | C14 | H19 | 60.0° | 54.5° |
| H3 | C1 | C | H2 | 0.0° | 0.1° |
| H3 | C1 | C | H1 | 180.0° | 179.9° |
