A1B4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | N | sing | 1.34Å | 1.38Å | Aromatic |
| N | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.43Å | Aromatic |
| C1 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C10 | sing | 1.35Å | 1.36Å | |
| O | C10 | doub | 1.22Å | 1.22Å | |
| C10 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| N3 | C15 | sing | 1.35Å | 1.32Å | |
| C15 | O1 | doub | 1.21Å | 1.24Å | |
| C16 | C14 | sing | 1.53Å | 1.54Å | |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | S | C1 | 103.3° | 103.0° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.5° |
| S | C1 | C2 | 122.3° | 119.8° |
| S | C1 | C9 | 117.3° | 119.7° |
| C1 | C2 | C3 | 120.3° | 121.0° |
| C2 | C1 | C9 | 120.4° | 120.5° |
| C1 | C2 | H4 | 119.9° | 119.5° |
| C2 | C3 | C4 | 121.4° | 120.2° |
| C2 | C3 | H5 | 119.3° | 119.9° |
| C3 | C2 | H4 | 119.9° | 119.5° |
| C3 | C4 | N | 118.5° | 120.9° |
| C3 | C4 | C8 | 119.4° | 119.3° |
| C4 | C3 | H5 | 119.3° | 119.9° |
| C4 | N | C5 | 117.5° | 121.3° |
| N | C4 | C8 | 122.1° | 119.8° |
| N | C5 | C6 | 124.3° | 121.8° |
| N | C5 | H6 | 117.8° | 119.1° |
| C5 | C6 | C7 | 118.8° | 119.9° |
| C6 | C5 | H6 | 117.8° | 119.1° |
| C5 | C6 | H7 | 120.6° | 120.1° |
| C6 | C7 | C8 | 120.0° | 118.2° |
| C7 | C6 | H7 | 120.6° | 120.0° |
| C6 | C7 | H8 | 120.0° | 120.9° |
| C7 | C8 | C4 | 117.2° | 119.0° |
| C7 | C8 | C9 | 124.2° | 121.3° |
| C8 | C7 | H8 | 120.0° | 120.9° |
| C4 | C8 | C9 | 118.5° | 119.7° |
| C8 | C9 | C1 | 120.0° | 119.3° |
| C8 | C9 | N1 | 119.8° | 120.4° |
| C1 | C9 | N1 | 120.2° | 120.4° |
| C9 | N1 | C10 | 121.5° | 120.0° |
| C9 | N1 | H9 | 119.3° | 120.0° |
| N1 | C10 | O | 121.7° | 120.0° |
| N1 | C10 | N2 | 116.4° | 120.0° |
| C10 | N1 | H9 | 119.2° | 120.1° |
| O | C10 | N2 | 121.8° | 120.0° |
| C10 | N2 | C11 | 125.4° | 120.6° |
| C10 | N2 | C16 | 119.8° | 120.6° |
| N2 | C11 | C12 | 111.6° | 108.8° |
| C11 | N2 | C16 | 114.2° | 118.7° |
| N2 | C11 | H10 | 108.9° | 109.6° |
| N2 | C11 | H11 | 108.9° | 109.7° |
| C11 | C12 | C13 | 110.4° | 109.3° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| C11 | C12 | H13 | 109.2° | 109.5° |
| C12 | C11 | H10 | 108.9° | 109.5° |
| C12 | C11 | H11 | 109.0° | 109.6° |
| C12 | C13 | C14 | 110.6° | 109.5° |
| C12 | C13 | H14 | 109.2° | 109.4° |
| C12 | C13 | H15 | 109.2° | 109.5° |
| C13 | C12 | H12 | 109.2° | 109.5° |
| C13 | C12 | H13 | 109.2° | 109.5° |
| C13 | C14 | C15 | 111.2° | 109.5° |
| C13 | C14 | C16 | 110.4° | 109.3° |
| C14 | C13 | H14 | 109.2° | 109.5° |
| C14 | C13 | H15 | 109.2° | 109.5° |
| C13 | C14 | H | 108.2° | 109.5° |
| C14 | C15 | N3 | 116.1° | 120.0° |
| C14 | C15 | O1 | 121.1° | 120.0° |
| C15 | C14 | C16 | 110.3° | 109.5° |
| C15 | C14 | H | 108.4° | 109.5° |
| N3 | C15 | O1 | 122.4° | 120.0° |
| C15 | N3 | H16 | 120.0° | 120.0° |
| C15 | N3 | H17 | 120.0° | 120.0° |
| C14 | C16 | N2 | 110.5° | 108.8° |
| C16 | C14 | H | 108.2° | 109.5° |
| C14 | C16 | H18 | 109.2° | 109.6° |
| C14 | C16 | H19 | 109.2° | 109.5° |
| N2 | C16 | H18 | 109.2° | 109.6° |
| N2 | C16 | H19 | 109.2° | 109.7° |
| H16 | N3 | H17 | 120.0° | 120.0° |
| H14 | C13 | H15 | 109.4° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.6° |
| H18 | C16 | H19 | 109.5° | 109.6° |
| H1 | C | H3 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 3.3° | 0.0° |
| C | S | C1 | C9 | 176.7° | 179.8° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C1 | C2 | C9 | 180.0° | 179.8° |
| S | C1 | C2 | C3 | 179.3° | 179.9° |
| S | C1 | C9 | C8 | 178.9° | 179.8° |
| S | C1 | C9 | N1 | 1.7° | 0.2° |
| C1 | S | C | H1 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 180.0° |
| S | C1 | C2 | H4 | 0.7° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.5° | 0.5° |
| C2 | C1 | C9 | C8 | 1.1° | 0.0° |
| C2 | C1 | C9 | N1 | 178.3° | 180.0° |
| C1 | C2 | C3 | H5 | 178.5° | 179.7° |
| C2 | C3 | C4 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | N | 177.7° | 179.8° |
| C2 | C3 | C4 | C8 | 0.4° | 0.5° |
| C3 | C2 | C1 | C9 | 0.7° | 0.3° |
| C3 | C4 | N | C8 | 178.1° | 179.7° |
| C3 | C4 | N | C5 | 176.1° | 179.7° |
| C3 | C4 | C8 | C7 | 177.0° | 179.7° |
| C3 | C4 | C8 | C9 | 1.3° | 0.2° |
| C4 | C3 | C2 | H4 | 178.5° | 179.8° |
| C4 | N | C5 | C6 | 1.4° | 0.0° |
| N | C4 | C8 | C7 | 1.1° | 0.0° |
| N | C4 | C8 | C9 | 179.4° | 179.9° |
| C4 | N | C5 | H6 | 178.6° | 180.0° |
| N | C4 | C3 | H5 | 2.3° | 0.0° |
| N | C5 | C6 | H6 | 180.0° | 180.0° |
| N | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | N | C4 | C8 | 2.0° | 0.0° |
| N | C5 | C6 | H7 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C5 | C6 | C7 | H8 | 178.9° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | C9 | 177.8° | 179.9° |
| C7 | C6 | C5 | H6 | 179.9° | 180.0° |
| C7 | C8 | C4 | C9 | 178.3° | 179.9° |
| C7 | C8 | C9 | C1 | 176.1° | 180.0° |
| C7 | C8 | C9 | N1 | 4.5° | 0.1° |
| C8 | C7 | C6 | H7 | 178.9° | 180.0° |
| C4 | C8 | C9 | C1 | 2.1° | 0.1° |
| C4 | C8 | C9 | N1 | 177.3° | 180.0° |
| C4 | C8 | C7 | H8 | 179.5° | 180.0° |
| C8 | C4 | C3 | H5 | 179.6° | 179.8° |
| C8 | C9 | C1 | N1 | 179.4° | 179.9° |
| C8 | C9 | N1 | C10 | 102.9° | 137.0° |
| C8 | C9 | N1 | H9 | 77.1° | 42.8° |
| C9 | C8 | C7 | H8 | 2.2° | 0.1° |
| C1 | C9 | N1 | C10 | 77.8° | 43.1° |
| C1 | C9 | N1 | H9 | 102.3° | 137.2° |
| C9 | C1 | C2 | H4 | 179.3° | 180.0° |
| C9 | N1 | C10 | H9 | 180.0° | 179.7° |
| C9 | N1 | C10 | O | 6.6° | 3.4° |
| C9 | N1 | C10 | N2 | 177.1° | 176.6° |
| N1 | C10 | O | N2 | 176.1° | 180.0° |
| N1 | C10 | N2 | C11 | 7.6° | 5.3° |
| N1 | C10 | N2 | C16 | 178.3° | 174.7° |
| O | C10 | N2 | C11 | 176.1° | 174.8° |
| O | C10 | N2 | C16 | 5.4° | 5.2° |
| O | C10 | N1 | H9 | 173.4° | 176.3° |
| C10 | N2 | C11 | C16 | 171.2° | 180.0° |
| C10 | N2 | C11 | C12 | 115.5° | 126.4° |
| C10 | N2 | C16 | C14 | 115.4° | 126.3° |
| N2 | C10 | N1 | H9 | 2.9° | 3.7° |
| C10 | N2 | C11 | H10 | 124.2° | 6.6° |
| C10 | N2 | C11 | H11 | 4.9° | 113.8° |
| C10 | N2 | C16 | H18 | 124.4° | 113.8° |
| C10 | N2 | C16 | H19 | 4.7° | 6.5° |
| N2 | C11 | C12 | H10 | 120.3° | 119.8° |
| N2 | C11 | C12 | H11 | 120.3° | 119.9° |
| N2 | C11 | C12 | C13 | 53.6° | 54.6° |
| C11 | N2 | C16 | C14 | 56.3° | 53.7° |
| N2 | C11 | C12 | H12 | 173.8° | 65.3° |
| N2 | C11 | C12 | H13 | 66.5° | 174.6° |
| N2 | C11 | H10 | H11 | 119.0° | 120.5° |
| C11 | N2 | C16 | H18 | 63.9° | 66.2° |
| C11 | N2 | C16 | H19 | 176.4° | 173.4° |
| C11 | C12 | C13 | H12 | 120.2° | 120.0° |
| C11 | C12 | C13 | H13 | 120.1° | 119.9° |
| C11 | C12 | C13 | C14 | 54.6° | 61.4° |
| C12 | C11 | N2 | C16 | 55.7° | 53.6° |
| C11 | C12 | C13 | H14 | 65.6° | 178.6° |
| C11 | C12 | C13 | H15 | 174.7° | 58.6° |
| C11 | C12 | H12 | H13 | 119.5° | 120.1° |
| C12 | C11 | H10 | H11 | 119.1° | 120.3° |
| C12 | C13 | C14 | H14 | 120.2° | 120.0° |
| C12 | C13 | C14 | H15 | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 178.4° | 178.7° |
| C12 | C13 | C14 | C16 | 55.7° | 61.4° |
| C12 | C13 | H14 | H15 | 119.5° | 120.0° |
| C12 | C13 | C14 | H | 62.6° | 58.6° |
| C13 | C12 | H12 | H13 | 119.6° | 120.1° |
| C13 | C12 | C11 | H10 | 66.7° | 174.5° |
| C13 | C12 | C11 | H11 | 174.0° | 65.3° |
| C13 | C14 | C15 | C16 | 122.8° | 119.8° |
| C13 | C14 | C15 | H | 118.9° | 120.1° |
| C13 | C14 | C15 | N3 | 109.3° | 179.9° |
| C13 | C14 | C15 | O1 | 76.9° | 0.0° |
| C13 | C14 | C16 | H | 118.3° | 120.0° |
| C13 | C14 | C16 | N2 | 55.5° | 54.7° |
| C14 | C13 | H14 | H15 | 119.5° | 120.0° |
| C14 | C13 | C12 | H12 | 174.7° | 58.6° |
| C14 | C13 | C12 | H13 | 65.6° | 178.7° |
| C13 | C14 | C16 | H18 | 64.6° | 65.2° |
| C13 | C14 | C16 | H19 | 175.7° | 174.6° |
| C14 | C15 | N3 | O1 | 173.7° | 179.9° |
| C15 | C14 | C16 | H | 118.4° | 120.1° |
| C15 | C14 | C16 | N2 | 178.8° | 174.6° |
| C14 | C15 | N3 | H16 | 173.7° | 180.0° |
| C14 | C15 | N3 | H17 | 6.3° | 0.1° |
| C15 | C14 | C13 | H14 | 58.2° | 58.7° |
| C15 | C14 | C13 | H15 | 61.4° | 61.3° |
| C15 | C14 | C16 | H18 | 58.7° | 54.7° |
| C15 | C14 | C16 | H19 | 61.0° | 65.5° |
| N3 | C15 | C14 | C16 | 127.9° | 60.2° |
| C15 | N3 | H16 | H17 | 179.9° | 179.9° |
| N3 | C15 | C14 | H | 9.6° | 59.9° |
| O1 | C15 | C14 | C16 | 45.9° | 119.9° |
| O1 | C15 | N3 | H16 | 0.0° | 0.1° |
| O1 | C15 | N3 | H17 | 180.0° | 180.0° |
| O1 | C15 | C14 | H | 164.2° | 120.0° |
| C14 | C16 | N2 | H18 | 120.1° | 119.9° |
| C14 | C16 | N2 | H19 | 120.2° | 119.8° |
| C16 | C14 | C13 | H14 | 64.5° | 178.6° |
| C16 | C14 | C13 | H15 | 175.9° | 58.6° |
| C14 | C16 | H18 | H19 | 119.5° | 120.2° |
| N2 | C16 | C14 | H | 62.7° | 65.3° |
| C16 | N2 | C11 | H10 | 64.6° | 173.4° |
| C16 | N2 | C11 | H11 | 176.1° | 66.2° |
| N2 | C16 | H18 | H19 | 119.6° | 120.4° |
| H6 | C5 | C6 | H7 | 0.1° | 0.0° |
| H7 | C6 | C7 | H8 | 1.1° | 0.0° |
| H14 | C13 | C14 | H | 177.2° | 61.4° |
| H14 | C13 | C12 | H12 | 54.5° | 61.4° |
| H14 | C13 | C12 | H13 | 174.2° | 58.7° |
| H15 | C13 | C14 | H | 57.6° | 178.6° |
| H15 | C13 | C12 | H12 | 65.1° | 178.6° |
| H15 | C13 | C12 | H13 | 54.6° | 61.3° |
| H | C14 | C16 | H18 | 177.1° | 174.8° |
| H | C14 | C16 | H19 | 57.4° | 54.6° |
| H12 | C12 | C11 | H10 | 53.5° | 54.5° |
| H12 | C12 | C11 | H11 | 65.9° | 174.8° |
| H13 | C12 | C11 | H10 | 173.2° | 65.6° |
| H13 | C12 | C11 | H11 | 53.8° | 54.7° |
| H1 | C | H3 | H2 | 119.9° | 120.0° |
| H5 | C3 | C2 | H4 | 1.5° | 0.0° |
