A1B54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.77Å | |
| C6 | S | sing | 1.81Å | 1.83Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.42Å | |
| N | C10 | sing | 1.35Å | 1.36Å | |
| O1 | C10 | doub | 1.22Å | 1.22Å | |
| C10 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| N2 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | O2 | doub | 1.21Å | 1.24Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| N1 | C16 | sing | 1.47Å | 1.46Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| C14 | H | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.8° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.4° |
| O | C1 | C2 | 124.7° | 120.0° |
| O | C1 | C9 | 115.2° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C2 | C1 | C9 | 120.1° | 120.0° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.3° |
| C2 | C3 | H5 | 119.6° | 119.8° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H6 | 120.1° | 120.0° |
| C4 | C3 | H5 | 119.6° | 119.9° |
| C4 | C5 | S | 123.3° | 120.1° |
| C4 | C5 | C9 | 119.8° | 119.9° |
| C5 | C4 | H6 | 120.1° | 120.0° |
| C5 | S | C6 | 103.5° | 103.0° |
| S | C5 | C9 | 116.9° | 120.1° |
| S | C6 | C7 | 106.2° | 109.5° |
| S | C6 | C8 | 106.0° | 109.5° |
| S | C6 | H7 | 108.2° | 109.5° |
| C7 | C6 | C8 | 111.7° | 109.5° |
| C7 | C6 | H7 | 112.1° | 109.5° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.4° |
| C8 | C6 | H7 | 112.2° | 109.5° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| C6 | C8 | H11 | 109.5° | 109.5° |
| C5 | C9 | C1 | 119.9° | 119.7° |
| C5 | C9 | N | 119.6° | 120.1° |
| C1 | C9 | N | 120.5° | 120.2° |
| C9 | N | C10 | 118.8° | 120.0° |
| C9 | N | H14 | 120.6° | 120.0° |
| N | C10 | O1 | 122.7° | 120.1° |
| N | C10 | N1 | 115.8° | 120.0° |
| C10 | N | H14 | 120.6° | 120.1° |
| O1 | C10 | N1 | 121.4° | 120.0° |
| C10 | N1 | C11 | 124.6° | 120.6° |
| C10 | N1 | C16 | 119.7° | 120.6° |
| N1 | C11 | C12 | 111.4° | 108.8° |
| C11 | N1 | C16 | 115.7° | 118.8° |
| N1 | C11 | H15 | 109.0° | 109.6° |
| N1 | C11 | H16 | 109.0° | 109.6° |
| C11 | C12 | C13 | 110.5° | 109.3° |
| C11 | C12 | H17 | 109.2° | 109.5° |
| C11 | C12 | H18 | 109.2° | 109.5° |
| C12 | C11 | H15 | 109.0° | 109.6° |
| C12 | C11 | H16 | 109.0° | 109.5° |
| C12 | C13 | C14 | 110.3° | 109.6° |
| C12 | C13 | H19 | 109.2° | 109.4° |
| C12 | C13 | H20 | 109.3° | 109.5° |
| C13 | C12 | H17 | 109.2° | 109.5° |
| C13 | C12 | H18 | 109.2° | 109.5° |
| C13 | C14 | C15 | 112.0° | 109.5° |
| C13 | C14 | C16 | 109.2° | 109.3° |
| C14 | C13 | H19 | 109.3° | 109.4° |
| C14 | C13 | H20 | 109.3° | 109.5° |
| C13 | C14 | H | 109.2° | 109.5° |
| C14 | C15 | N2 | 115.4° | 120.0° |
| C14 | C15 | O2 | 121.1° | 120.0° |
| C15 | C14 | C16 | 107.6° | 109.5° |
| C15 | C14 | H | 109.5° | 109.5° |
| N2 | C15 | O2 | 123.5° | 120.0° |
| C15 | N2 | H21 | 120.0° | 120.0° |
| C15 | N2 | H22 | 120.0° | 120.0° |
| C14 | C16 | N1 | 109.2° | 108.8° |
| C16 | C14 | H | 109.3° | 109.5° |
| C14 | C16 | H23 | 109.5° | 109.6° |
| C14 | C16 | H24 | 109.6° | 109.6° |
| N1 | C16 | H23 | 109.5° | 109.6° |
| N1 | C16 | H24 | 109.5° | 109.6° |
| H10 | C7 | H8 | 109.4° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H13 | C8 | H12 | 109.4° | 109.5° |
| H13 | C8 | H11 | 109.5° | 109.5° |
| H12 | C8 | H11 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | N2 | H22 | 120.0° | 120.0° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.7° |
| H23 | C16 | H24 | 109.5° | 109.7° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 2.6° | 0.0° |
| C | O | C1 | C9 | 175.1° | 179.8° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 119.9° |
| O | C | H3 | H1 | 120.0° | 119.9° |
| O | C1 | C2 | C9 | 177.5° | 179.8° |
| O | C1 | C2 | C3 | 177.8° | 180.0° |
| O | C1 | C9 | C5 | 178.8° | 179.8° |
| O | C1 | C9 | N | 2.3° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 2.2° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C9 | C5 | 1.1° | 0.0° |
| C2 | C1 | C9 | N | 175.4° | 179.9° |
| C1 | C2 | C3 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C1 | C9 | 0.3° | 0.2° |
| C2 | C3 | C4 | H6 | 179.8° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | S | 177.9° | 179.8° |
| C3 | C4 | C5 | C9 | 1.0° | 0.3° |
| C4 | C3 | C2 | H4 | 179.8° | 179.7° |
| C4 | C5 | S | C9 | 178.9° | 179.9° |
| C4 | C5 | S | C6 | 12.3° | 5.9° |
| C4 | C5 | C9 | C1 | 1.5° | 0.0° |
| C4 | C5 | C9 | N | 175.1° | 180.0° |
| C5 | C4 | C3 | H5 | 179.8° | 180.0° |
| C5 | S | C6 | C7 | 159.1° | 70.3° |
| C5 | S | C6 | C8 | 82.0° | 169.7° |
| S | C5 | C9 | C1 | 177.5° | 180.0° |
| S | C5 | C9 | N | 5.9° | 0.1° |
| S | C5 | C4 | H6 | 2.1° | 0.0° |
| C5 | S | C6 | H7 | 38.5° | 49.7° |
| S | C6 | C7 | C8 | 115.1° | 120.0° |
| S | C6 | C7 | H7 | 118.0° | 120.0° |
| S | C6 | C8 | H7 | 117.9° | 120.0° |
| C6 | S | C5 | C9 | 168.8° | 174.1° |
| S | C6 | C7 | H10 | 180.0° | 175.1° |
| S | C6 | C7 | H8 | 60.0° | 64.9° |
| S | C6 | C7 | H9 | 60.0° | 55.1° |
| S | C6 | C8 | H13 | 180.0° | 60.0° |
| S | C6 | C8 | H12 | 60.0° | 180.0° |
| S | C6 | C8 | H11 | 60.0° | 60.0° |
| C7 | C6 | C8 | H7 | 126.9° | 120.0° |
| C6 | C7 | H10 | H8 | 120.0° | 120.0° |
| C6 | C7 | H10 | H9 | 120.0° | 120.0° |
| C6 | C7 | H8 | H9 | 120.0° | 120.0° |
| C7 | C6 | C8 | H13 | 64.8° | 180.0° |
| C7 | C6 | C8 | H12 | 55.2° | 60.0° |
| C7 | C6 | C8 | H11 | 175.2° | 60.0° |
| C8 | C6 | C7 | H10 | 64.9° | 55.1° |
| C8 | C6 | C7 | H8 | 175.1° | 175.1° |
| C8 | C6 | C7 | H9 | 55.1° | 64.9° |
| C6 | C8 | H13 | H12 | 120.0° | 120.0° |
| C6 | C8 | H13 | H11 | 120.0° | 120.0° |
| C6 | C8 | H12 | H11 | 120.0° | 120.0° |
| C5 | C9 | C1 | N | 176.5° | 179.9° |
| C5 | C9 | N | C10 | 93.8° | 130.5° |
| C9 | C5 | C4 | H6 | 179.0° | 180.0° |
| C5 | C9 | N | H14 | 86.2° | 49.6° |
| C1 | C9 | N | C10 | 89.7° | 49.4° |
| C1 | C9 | N | H14 | 90.3° | 130.5° |
| C9 | C1 | C2 | H4 | 179.7° | 180.0° |
| C9 | N | C10 | H14 | 180.0° | 179.9° |
| C9 | N | C10 | O1 | 5.8° | 5.6° |
| C9 | N | C10 | N1 | 177.2° | 174.4° |
| N | C10 | O1 | N1 | 176.9° | 180.0° |
| N | C10 | N1 | C11 | 9.1° | 174.9° |
| N | C10 | N1 | C16 | 169.4° | 5.4° |
| O1 | C10 | N1 | C11 | 173.8° | 5.1° |
| O1 | C10 | N1 | C16 | 7.7° | 174.6° |
| O1 | C10 | N | H14 | 174.3° | 174.4° |
| C10 | N1 | C11 | C16 | 178.5° | 179.7° |
| C10 | N1 | C11 | C12 | 124.2° | 126.1° |
| C10 | N1 | C16 | C14 | 121.4° | 126.1° |
| C10 | N1 | C11 | H15 | 115.5° | 114.1° |
| C10 | N1 | C11 | H16 | 3.9° | 6.4° |
| C10 | N1 | C16 | H23 | 118.6° | 6.3° |
| C10 | N1 | C16 | H24 | 1.4° | 114.1° |
| N1 | C10 | N | H14 | 2.8° | 5.6° |
| N1 | C11 | C12 | H15 | 120.3° | 119.8° |
| N1 | C11 | C12 | H16 | 120.3° | 119.8° |
| N1 | C11 | C12 | C13 | 51.5° | 54.6° |
| C11 | N1 | C16 | C14 | 57.2° | 53.6° |
| N1 | C11 | C12 | H17 | 171.7° | 65.3° |
| N1 | C11 | C12 | H18 | 68.6° | 174.6° |
| N1 | C11 | H15 | H16 | 119.1° | 120.4° |
| C11 | N1 | C16 | H23 | 62.8° | 173.5° |
| C11 | N1 | C16 | H24 | 177.2° | 66.1° |
| C11 | C12 | C13 | H17 | 120.1° | 119.9° |
| C11 | C12 | C13 | H18 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 55.3° | 61.4° |
| C12 | C11 | N1 | C16 | 54.3° | 53.6° |
| C11 | C12 | C13 | H19 | 64.8° | 178.6° |
| C11 | C12 | C13 | H20 | 175.4° | 58.7° |
| C11 | C12 | H17 | H18 | 119.5° | 120.1° |
| C12 | C11 | H15 | H16 | 119.1° | 120.3° |
| C12 | C13 | C14 | H19 | 120.1° | 120.0° |
| C12 | C13 | C14 | H20 | 120.1° | 120.0° |
| C12 | C13 | C14 | C15 | 177.6° | 178.7° |
| C12 | C13 | C14 | C16 | 58.5° | 61.4° |
| C12 | C13 | H19 | H20 | 119.6° | 120.0° |
| C12 | C13 | C14 | H | 60.9° | 58.6° |
| C13 | C12 | H17 | H18 | 119.5° | 120.1° |
| C13 | C12 | C11 | H15 | 68.8° | 65.2° |
| C13 | C12 | C11 | H16 | 171.9° | 174.5° |
| C13 | C14 | C15 | C16 | 120.0° | 119.9° |
| C13 | C14 | C15 | H | 121.3° | 120.0° |
| C13 | C14 | C15 | N2 | 117.9° | 180.0° |
| C13 | C14 | C15 | O2 | 62.4° | 0.0° |
| C13 | C14 | C16 | H | 119.4° | 119.9° |
| C13 | C14 | C16 | N1 | 57.9° | 54.6° |
| C14 | C13 | H19 | H20 | 119.6° | 120.0° |
| C14 | C13 | C12 | H17 | 175.5° | 58.5° |
| C14 | C13 | C12 | H18 | 64.8° | 178.7° |
| C13 | C14 | C16 | H23 | 62.1° | 174.5° |
| C13 | C14 | C16 | H24 | 177.8° | 65.2° |
| C14 | C15 | N2 | O2 | 179.7° | 180.0° |
| C15 | C14 | C16 | H | 118.8° | 120.1° |
| C15 | C14 | C16 | N1 | 179.6° | 174.6° |
| C15 | C14 | C13 | H19 | 57.5° | 58.7° |
| C15 | C14 | C13 | H20 | 62.3° | 61.3° |
| C14 | C15 | N2 | H21 | 179.7° | 180.0° |
| C14 | C15 | N2 | H22 | 0.3° | 0.1° |
| C15 | C14 | C16 | H23 | 59.7° | 65.6° |
| C15 | C14 | C16 | H24 | 60.4° | 54.8° |
| N2 | C15 | C14 | C16 | 122.1° | 60.1° |
| C15 | N2 | H21 | H22 | 180.0° | 179.9° |
| N2 | C15 | C14 | H | 3.4° | 60.0° |
| O2 | C15 | C14 | C16 | 57.6° | 119.9° |
| O2 | C15 | N2 | H21 | 0.0° | 0.0° |
| O2 | C15 | N2 | H22 | 180.0° | 179.9° |
| O2 | C15 | C14 | H | 176.3° | 120.0° |
| C14 | C16 | N1 | H23 | 119.9° | 119.8° |
| C14 | C16 | N1 | H24 | 120.0° | 119.8° |
| C16 | C14 | C13 | H19 | 61.6° | 178.7° |
| C16 | C14 | C13 | H20 | 178.6° | 58.7° |
| C14 | C16 | H23 | H24 | 120.1° | 120.3° |
| N1 | C16 | C14 | H | 61.6° | 65.4° |
| C16 | N1 | C11 | H15 | 66.0° | 66.1° |
| C16 | N1 | C11 | H16 | 174.6° | 173.4° |
| N1 | C16 | H23 | H24 | 120.1° | 120.3° |
| H6 | C4 | C3 | H5 | 0.1° | 0.2° |
| H7 | C6 | C7 | H10 | 62.0° | 65.0° |
| H7 | C6 | C7 | H8 | 57.9° | 55.1° |
| H7 | C6 | C7 | H9 | 178.0° | 175.1° |
| H7 | C6 | C8 | H13 | 62.1° | 60.0° |
| H7 | C6 | C8 | H12 | 177.9° | 60.0° |
| H7 | C6 | C8 | H11 | 57.9° | 180.0° |
| H10 | C7 | H8 | H9 | 120.0° | 120.0° |
| H13 | C8 | H12 | H11 | 120.0° | 120.0° |
| H19 | C13 | C14 | H | 179.0° | 61.4° |
| H19 | C13 | C12 | H17 | 55.3° | 61.5° |
| H19 | C13 | C12 | H18 | 175.0° | 58.7° |
| H20 | C13 | C14 | H | 59.2° | 178.7° |
| H20 | C13 | C12 | H17 | 64.4° | 178.6° |
| H20 | C13 | C12 | H18 | 55.3° | 61.3° |
| H | C14 | C16 | H23 | 178.5° | 54.5° |
| H | C14 | C16 | H24 | 58.4° | 174.9° |
| H17 | C12 | C11 | H15 | 51.4° | 174.9° |
| H17 | C12 | C11 | H16 | 68.0° | 54.5° |
| H18 | C12 | C11 | H15 | 171.1° | 54.8° |
| H18 | C12 | C11 | H16 | 51.7° | 65.6° |
| H2 | C | H3 | H1 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 0.2° | 0.2° |
