A1BGL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.81Å | 1.75Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C2 | sing | 1.76Å | 1.77Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.39Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O3 | doub | 1.22Å | 1.22Å | |
| C12 | C13 | sing | 1.48Å | 1.50Å | |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | N4 | doub | 1.34Å | 1.37Å | Aromatic |
| N4 | C18 | sing | 1.31Å | 1.32Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C21 | sing | 1.42Å | 1.43Å | Aromatic |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C17 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H23 | sing | 1.01Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | O1 | 109.2° | 110.6° |
| C1 | S1 | O2 | 108.3° | 110.5° |
| C1 | S1 | C2 | 105.4° | 104.5° |
| S1 | C1 | H3 | 109.5° | 109.5° |
| S1 | C1 | H2 | 109.5° | 109.5° |
| S1 | C1 | H1 | 109.4° | 109.5° |
| O1 | S1 | O2 | 117.6° | 121.0° |
| O1 | S1 | C2 | 107.9° | 104.3° |
| O2 | S1 | C2 | 107.9° | 104.3° |
| S1 | C2 | C3 | 117.3° | 120.0° |
| S1 | C2 | C11 | 123.6° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.2° |
| C3 | C2 | C11 | 119.1° | 120.0° |
| C2 | C3 | H4 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C4 | C3 | H4 | 119.8° | 119.9° |
| C4 | C5 | N1 | 120.2° | 120.0° |
| C4 | C5 | C10 | 119.1° | 120.0° |
| C5 | C4 | H5 | 119.6° | 120.0° |
| C5 | N1 | C6 | 119.1° | 111.0° |
| N1 | C5 | C10 | 120.7° | 120.0° |
| C5 | N1 | C9 | 119.2° | 111.1° |
| N1 | C6 | C7 | 110.1° | 109.4° |
| C6 | N1 | C9 | 112.3° | 110.9° |
| N1 | C6 | H7 | 109.3° | 109.5° |
| N1 | C6 | H6 | 109.3° | 109.5° |
| C6 | C7 | N2 | 111.6° | 109.4° |
| C7 | C6 | H7 | 109.3° | 109.5° |
| C7 | C6 | H6 | 109.3° | 109.5° |
| C6 | C7 | H9 | 108.9° | 109.5° |
| C6 | C7 | H8 | 108.9° | 109.5° |
| C7 | N2 | C8 | 111.8° | 110.9° |
| N2 | C7 | H9 | 108.9° | 109.5° |
| N2 | C7 | H8 | 109.0° | 109.5° |
| C7 | N2 | H23 | 108.9° | 111.0° |
| N2 | C8 | C9 | 111.0° | 109.3° |
| N2 | C8 | H12 | 109.1° | 109.5° |
| N2 | C8 | H11 | 109.1° | 109.5° |
| C8 | N2 | H23 | 108.9° | 111.0° |
| C8 | C9 | N1 | 110.6° | 109.4° |
| C9 | C8 | H12 | 109.1° | 109.5° |
| C9 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | H14 | 109.2° | 109.5° |
| C8 | C9 | H13 | 109.2° | 109.6° |
| C5 | C10 | C11 | 120.0° | 119.8° |
| C5 | C10 | H15 | 120.0° | 120.1° |
| C10 | C11 | N3 | 117.1° | 120.0° |
| C10 | C11 | C2 | 120.6° | 120.0° |
| C11 | C10 | H15 | 120.0° | 120.1° |
| C11 | N3 | C12 | 124.3° | 120.0° |
| N3 | C11 | C2 | 122.2° | 120.0° |
| C11 | N3 | H16 | 117.9° | 120.0° |
| N3 | C12 | O3 | 122.8° | 120.0° |
| N3 | C12 | C13 | 116.1° | 120.0° |
| C12 | N3 | H16 | 117.9° | 120.0° |
| O3 | C12 | C13 | 121.0° | 120.0° |
| C12 | C13 | C14 | 119.4° | 120.4° |
| C12 | C13 | C21 | 120.7° | 120.4° |
| C13 | C14 | C15 | 121.1° | 120.6° |
| C14 | C13 | C21 | 119.9° | 119.2° |
| C13 | C14 | H17 | 119.5° | 119.8° |
| C14 | C15 | C16 | 120.4° | 121.2° |
| C14 | C15 | H18 | 119.8° | 119.4° |
| C15 | C14 | H17 | 119.5° | 119.6° |
| C15 | C16 | C17 | 120.5° | 120.2° |
| C16 | C15 | H18 | 119.8° | 119.4° |
| C15 | C16 | H19 | 119.8° | 119.9° |
| C16 | C17 | N4 | 118.0° | 120.9° |
| C16 | C17 | C21 | 119.6° | 119.2° |
| C17 | C16 | H19 | 119.7° | 119.9° |
| C17 | N4 | C18 | 117.3° | 121.3° |
| N4 | C17 | C21 | 122.5° | 119.8° |
| N4 | C18 | C19 | 124.5° | 121.7° |
| N4 | C18 | H20 | 117.7° | 119.1° |
| C18 | C19 | C20 | 118.8° | 119.9° |
| C19 | C18 | H20 | 117.7° | 119.2° |
| C18 | C19 | H21 | 120.6° | 120.0° |
| C19 | C20 | C21 | 119.6° | 118.1° |
| C19 | C20 | H22 | 120.2° | 120.9° |
| C20 | C19 | H21 | 120.6° | 120.0° |
| C20 | C21 | C13 | 124.2° | 121.3° |
| C20 | C21 | C17 | 117.3° | 119.1° |
| C21 | C20 | H22 | 120.2° | 120.9° |
| C13 | C21 | C17 | 118.6° | 119.6° |
| N1 | C9 | H14 | 109.2° | 109.5° |
| N1 | C9 | H13 | 109.2° | 109.5° |
| H7 | C6 | H6 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H12 | C8 | H11 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H14 | C9 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S1 | O1 | O2 | 123.8° | 131.5° |
| C1 | S1 | O1 | C2 | 114.0° | 111.8° |
| C1 | S1 | O2 | C2 | 113.6° | 111.7° |
| C1 | S1 | C2 | C3 | 94.6° | 115.0° |
| C1 | S1 | C2 | C11 | 88.2° | 64.4° |
| S1 | C1 | H3 | H2 | 120.0° | 120.1° |
| S1 | C1 | H3 | H1 | 120.0° | 120.0° |
| S1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | S1 | O2 | C2 | 122.1° | 116.7° |
| O1 | S1 | C2 | C3 | 148.9° | 1.1° |
| O1 | S1 | C2 | C11 | 28.3° | 179.4° |
| O1 | S1 | C1 | H3 | 180.0° | 51.6° |
| O1 | S1 | C1 | H2 | 60.0° | 171.7° |
| O1 | S1 | C1 | H1 | 60.0° | 68.3° |
| O2 | S1 | C2 | C3 | 20.9° | 128.9° |
| O2 | S1 | C2 | C11 | 156.3° | 51.6° |
| O2 | S1 | C1 | H3 | 50.8° | 171.6° |
| O2 | S1 | C1 | H2 | 170.9° | 51.6° |
| O2 | S1 | C1 | H1 | 69.1° | 68.4° |
| S1 | C2 | C3 | C11 | 177.4° | 179.5° |
| S1 | C2 | C3 | C4 | 178.8° | 180.0° |
| S1 | C2 | C11 | C10 | 179.3° | 179.7° |
| S1 | C2 | C11 | N3 | 3.5° | 0.3° |
| C2 | S1 | C1 | H3 | 64.4° | 60.0° |
| C2 | S1 | C1 | H2 | 55.6° | 60.0° |
| C2 | S1 | C1 | H1 | 175.6° | 180.0° |
| S1 | C2 | C3 | H4 | 1.1° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C11 | C10 | 2.1° | 0.8° |
| C3 | C2 | C11 | N3 | 179.3° | 179.8° |
| C2 | C3 | C4 | H5 | 179.3° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | N1 | 178.1° | 179.8° |
| C3 | C4 | C5 | C10 | 0.5° | 0.2° |
| C4 | C3 | C2 | C11 | 1.5° | 0.5° |
| C4 | C5 | N1 | C10 | 178.5° | 180.0° |
| C4 | C5 | N1 | C6 | 52.4° | 0.0° |
| C4 | C5 | C10 | C11 | 1.1° | 0.0° |
| C4 | C5 | N1 | C9 | 163.7° | 123.8° |
| C4 | C5 | C10 | H15 | 179.0° | 180.0° |
| C5 | C4 | C3 | H4 | 179.3° | 179.5° |
| C5 | N1 | C6 | C9 | 146.2° | 123.9° |
| C5 | N1 | C6 | C7 | 154.3° | 176.8° |
| C5 | N1 | C9 | C8 | 163.2° | 176.8° |
| N1 | C5 | C10 | C11 | 177.5° | 179.9° |
| N1 | C5 | C4 | H5 | 1.9° | 0.0° |
| C5 | N1 | C6 | H7 | 85.7° | 63.2° |
| C5 | N1 | C6 | H6 | 34.2° | 56.8° |
| N1 | C5 | C10 | H15 | 2.5° | 0.0° |
| C5 | N1 | C9 | H14 | 76.7° | 56.8° |
| C5 | N1 | C9 | H13 | 43.0° | 63.1° |
| N1 | C6 | C7 | H7 | 120.1° | 120.0° |
| N1 | C6 | C7 | H6 | 120.1° | 119.9° |
| N1 | C6 | C7 | N2 | 7.9° | 58.4° |
| C6 | N1 | C9 | C8 | 50.6° | 59.3° |
| C6 | N1 | C5 | C10 | 129.0° | 180.0° |
| N1 | C6 | H7 | H6 | 119.7° | 120.0° |
| N1 | C6 | C7 | H9 | 128.2° | 178.4° |
| N1 | C6 | C7 | H8 | 112.4° | 61.6° |
| C6 | N1 | C9 | H14 | 69.5° | 179.4° |
| C6 | N1 | C9 | H13 | 170.8° | 60.7° |
| C6 | C7 | N2 | H9 | 120.3° | 120.0° |
| C6 | C7 | N2 | H8 | 120.3° | 119.9° |
| C6 | C7 | N2 | C8 | 50.6° | 59.3° |
| C7 | C6 | N1 | C9 | 59.6° | 59.3° |
| C7 | C6 | H7 | H6 | 119.7° | 120.1° |
| C6 | C7 | H9 | H8 | 119.0° | 120.0° |
| C6 | C7 | N2 | H23 | 171.0° | 64.6° |
| C7 | N2 | C8 | H23 | 120.4° | 123.9° |
| C7 | N2 | C8 | C9 | 59.6° | 59.3° |
| N2 | C7 | C6 | H7 | 112.2° | 61.6° |
| N2 | C7 | C6 | H6 | 128.0° | 178.3° |
| N2 | C7 | H9 | H8 | 119.1° | 120.1° |
| C7 | N2 | C8 | H12 | 60.6° | 179.3° |
| C7 | N2 | C8 | H11 | 179.9° | 60.6° |
| N2 | C8 | C9 | H12 | 120.2° | 119.9° |
| N2 | C8 | C9 | H11 | 120.2° | 120.0° |
| N2 | C8 | C9 | N1 | 8.2° | 58.4° |
| C8 | N2 | C7 | H9 | 69.7° | 179.3° |
| C8 | N2 | C7 | H8 | 170.9° | 60.6° |
| N2 | C8 | H12 | H11 | 119.3° | 120.0° |
| N2 | C8 | C9 | H14 | 128.4° | 178.4° |
| N2 | C8 | C9 | H13 | 111.9° | 61.6° |
| C8 | C9 | N1 | H14 | 120.1° | 120.0° |
| C8 | C9 | N1 | H13 | 120.2° | 120.1° |
| C9 | C8 | H12 | H11 | 119.3° | 120.1° |
| C9 | C8 | N2 | H23 | 180.0° | 64.5° |
| C8 | C9 | H14 | H13 | 119.5° | 120.1° |
| C5 | C10 | C11 | H15 | 180.0° | 179.9° |
| C5 | C10 | C11 | N3 | 179.3° | 180.0° |
| C5 | C10 | C11 | C2 | 1.9° | 0.6° |
| C10 | C5 | N1 | C9 | 14.8° | 56.2° |
| C10 | C5 | C4 | H5 | 179.6° | 180.0° |
| C10 | C11 | N3 | C2 | 177.3° | 179.4° |
| C10 | C11 | N3 | C12 | 110.2° | 24.9° |
| C10 | C11 | N3 | H16 | 69.8° | 155.1° |
| C11 | N3 | C12 | H16 | 180.0° | 180.0° |
| C11 | N3 | C12 | O3 | 4.1° | 5.6° |
| C11 | N3 | C12 | C13 | 172.3° | 174.5° |
| N3 | C11 | C10 | H15 | 0.8° | 0.1° |
| N3 | C12 | O3 | C13 | 176.2° | 180.0° |
| N3 | C12 | C13 | C14 | 19.6° | 5.2° |
| C12 | N3 | C11 | C2 | 67.1° | 155.7° |
| N3 | C12 | C13 | C21 | 162.9° | 175.0° |
| O3 | C12 | C13 | C14 | 156.9° | 174.8° |
| O3 | C12 | C13 | C21 | 20.7° | 5.0° |
| O3 | C12 | N3 | H16 | 175.9° | 174.5° |
| C12 | C13 | C14 | C21 | 177.6° | 179.8° |
| C12 | C13 | C14 | C15 | 178.2° | 179.8° |
| C12 | C13 | C21 | C20 | 2.1° | 0.2° |
| C12 | C13 | C21 | C17 | 177.8° | 179.7° |
| C13 | C12 | N3 | H16 | 7.7° | 5.5° |
| C12 | C13 | C14 | H17 | 1.8° | 0.3° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C21 | C20 | 179.7° | 180.0° |
| C14 | C13 | C21 | C17 | 0.2° | 0.1° |
| C13 | C14 | C15 | H18 | 179.4° | 180.0° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C13 | C21 | 0.7° | 0.0° |
| C14 | C15 | C16 | H19 | 179.8° | 180.0° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | N4 | 179.4° | 180.0° |
| C15 | C16 | C17 | C21 | 0.2° | 0.0° |
| C16 | C15 | C14 | H17 | 179.4° | 180.0° |
| C16 | C17 | N4 | C21 | 179.2° | 180.0° |
| C16 | C17 | N4 | C18 | 179.9° | 180.0° |
| C16 | C17 | C21 | C20 | 179.9° | 180.0° |
| C16 | C17 | C21 | C13 | 0.2° | 0.1° |
| C17 | C16 | C15 | H18 | 179.8° | 180.0° |
| C17 | N4 | C18 | C19 | 0.3° | 0.0° |
| N4 | C17 | C21 | C20 | 0.7° | 0.0° |
| N4 | C17 | C21 | C13 | 179.4° | 180.0° |
| N4 | C17 | C16 | H19 | 0.6° | 0.0° |
| C17 | N4 | C18 | H20 | 179.7° | 180.0° |
| N4 | C18 | C19 | H20 | 180.0° | 180.0° |
| N4 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | N4 | C17 | C21 | 0.7° | 0.0° |
| N4 | C18 | C19 | H21 | 180.0° | 180.0° |
| C18 | C19 | C20 | H21 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H22 | 179.9° | 180.0° |
| C19 | C20 | C21 | H22 | 180.0° | 179.9° |
| C19 | C20 | C21 | C13 | 179.7° | 179.9° |
| C19 | C20 | C21 | C17 | 0.4° | 0.0° |
| C20 | C19 | C18 | H20 | 180.0° | 179.9° |
| C20 | C21 | C13 | C17 | 179.9° | 179.9° |
| C21 | C20 | C19 | H21 | 180.0° | 180.0° |
| C2 | C11 | N3 | H16 | 112.9° | 24.3° |
| C2 | C11 | C10 | H15 | 178.1° | 179.5° |
| C11 | C2 | C3 | H4 | 178.5° | 179.9° |
| C13 | C21 | C20 | H22 | 0.3° | 0.0° |
| C21 | C13 | C14 | H17 | 179.3° | 179.9° |
| C9 | N1 | C6 | H7 | 60.5° | 60.7° |
| C9 | N1 | C6 | H6 | 179.7° | 179.3° |
| N1 | C9 | C8 | H12 | 112.0° | 178.4° |
| N1 | C9 | C8 | H11 | 128.5° | 61.5° |
| N1 | C9 | H14 | H13 | 119.5° | 119.9° |
| C17 | C21 | C20 | H22 | 179.6° | 180.0° |
| C21 | C17 | C16 | H19 | 179.8° | 180.0° |
| H5 | C4 | C3 | H4 | 0.7° | 0.3° |
| H7 | C6 | C7 | H9 | 8.1° | 58.4° |
| H7 | C6 | C7 | H8 | 127.5° | 178.4° |
| H6 | C6 | C7 | H9 | 111.7° | 61.6° |
| H6 | C6 | C7 | H8 | 7.6° | 58.4° |
| H9 | C7 | N2 | H23 | 50.7° | 55.4° |
| H8 | C7 | N2 | H23 | 68.8° | 175.5° |
| H12 | C8 | N2 | H23 | 59.8° | 55.4° |
| H12 | C8 | C9 | H14 | 8.2° | 61.7° |
| H12 | C8 | C9 | H13 | 127.9° | 58.3° |
| H11 | C8 | N2 | H23 | 59.7° | 175.5° |
| H11 | C8 | C9 | H14 | 111.3° | 58.4° |
| H11 | C8 | C9 | H13 | 8.3° | 178.5° |
| H18 | C15 | C14 | H17 | 0.6° | 0.0° |
| H18 | C15 | C16 | H19 | 0.1° | 0.0° |
| H22 | C20 | C19 | H21 | 0.1° | 0.1° |
| H3 | C1 | H2 | H1 | 120.0° | 119.9° |
| H20 | C18 | C19 | H21 | 0.0° | 0.0° |
