A1B4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.80Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N | C6 | sing | 1.40Å | 1.41Å | |
| C7 | N | sing | 1.35Å | 1.36Å | |
| O | C7 | doub | 1.22Å | 1.22Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.31Å | |
| O1 | C12 | doub | 1.21Å | 1.23Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.50Å | 1.50Å | |
| C16 | O2 | doub | 1.21Å | 1.22Å | |
| N3 | C16 | sing | 1.35Å | 1.35Å | |
| C3 | N3 | sing | 1.40Å | 1.39Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.7° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 122.6° | 120.0° |
| S | C1 | C6 | 117.6° | 120.1° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 119.8° | 119.9° |
| C1 | C2 | H4 | 120.1° | 120.1° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | N3 | 120.1° | 120.1° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 118.9° | 120.2° |
| C3 | C4 | C14 | 119.6° | 119.8° |
| C4 | C3 | N3 | 118.9° | 119.9° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | C14 | 121.5° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | C1 | 119.5° | 119.9° |
| C5 | C6 | N | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.4° | 119.9° |
| C1 | C6 | N | 120.7° | 120.1° |
| C6 | N | C7 | 125.8° | 120.0° |
| C6 | N | H6 | 117.1° | 120.0° |
| N | C7 | O | 122.6° | 120.0° |
| N | C7 | N1 | 115.9° | 120.0° |
| C7 | N | H6 | 117.2° | 120.0° |
| O | C7 | N1 | 121.5° | 120.0° |
| C7 | N1 | C8 | 125.4° | 120.6° |
| C7 | N1 | C13 | 120.6° | 120.6° |
| N1 | C8 | C9 | 110.3° | 108.7° |
| C8 | N1 | C13 | 114.0° | 118.8° |
| N1 | C8 | H8 | 109.3° | 109.5° |
| N1 | C8 | H7 | 109.2° | 109.6° |
| C8 | C9 | C10 | 110.9° | 109.4° |
| C9 | C8 | H8 | 109.3° | 109.6° |
| C9 | C8 | H7 | 109.3° | 109.6° |
| C8 | C9 | H9 | 109.1° | 109.5° |
| C8 | C9 | H10 | 109.1° | 109.5° |
| C9 | C10 | C11 | 112.0° | 109.4° |
| C9 | C10 | H11 | 108.9° | 109.3° |
| C9 | C10 | H12 | 108.8° | 109.7° |
| C10 | C9 | H9 | 109.1° | 109.4° |
| C10 | C9 | H10 | 109.1° | 109.6° |
| C10 | C11 | C12 | 111.8° | 109.5° |
| C10 | C11 | C13 | 108.5° | 109.3° |
| C11 | C10 | H11 | 108.8° | 109.5° |
| C11 | C10 | H12 | 108.8° | 109.5° |
| C10 | C11 | H | 108.4° | 109.4° |
| C11 | C12 | N2 | 116.2° | 120.0° |
| C11 | C12 | O1 | 121.3° | 120.0° |
| C12 | C11 | C13 | 110.8° | 109.3° |
| C12 | C11 | H | 108.7° | 109.6° |
| N2 | C12 | O1 | 122.4° | 120.0° |
| C12 | N2 | H14 | 120.0° | 120.0° |
| C12 | N2 | H13 | 120.0° | 120.0° |
| C11 | C13 | N1 | 109.7° | 108.8° |
| C11 | C13 | H15 | 109.4° | 109.6° |
| C11 | C13 | H16 | 109.4° | 109.7° |
| C13 | C11 | H | 108.5° | 109.7° |
| N1 | C13 | H15 | 109.4° | 109.6° |
| N1 | C13 | H16 | 109.4° | 109.5° |
| C4 | C14 | C15 | 111.5° | 109.4° |
| C4 | C14 | H17 | 109.0° | 109.5° |
| C4 | C14 | H18 | 108.9° | 109.4° |
| C14 | C15 | C16 | 112.8° | 109.7° |
| C14 | C15 | H19 | 108.6° | 109.8° |
| C14 | C15 | H20 | 108.6° | 109.1° |
| C15 | C14 | H17 | 108.9° | 109.5° |
| C15 | C14 | H18 | 109.0° | 109.5° |
| C15 | C16 | O2 | 121.9° | 119.6° |
| C15 | C16 | N3 | 116.5° | 120.8° |
| C16 | C15 | H19 | 108.6° | 109.4° |
| C16 | C15 | H20 | 108.7° | 109.4° |
| O2 | C16 | N3 | 121.3° | 119.6° |
| C16 | N3 | C3 | 123.9° | 120.4° |
| C16 | N3 | H21 | 118.1° | 119.8° |
| C3 | N3 | H21 | 118.0° | 119.8° |
| H8 | C8 | H7 | 109.5° | 109.7° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.6° |
| H19 | C15 | H20 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H14 | N2 | H13 | 120.0° | 120.0° |
| H9 | C9 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 9.8° | 0.0° |
| C | S | C1 | C6 | 171.9° | 180.0° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.3° | 180.0° |
| S | C1 | C2 | C3 | 178.1° | 180.0° |
| S | C1 | C6 | C5 | 176.6° | 179.8° |
| S | C1 | C6 | N | 1.7° | 0.2° |
| S | C1 | C2 | H4 | 1.9° | 0.1° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.3° | 0.0° |
| C2 | C1 | C6 | C5 | 1.7° | 0.2° |
| C2 | C1 | C6 | N | 180.0° | 179.8° |
| C1 | C2 | C3 | N3 | 171.8° | 180.0° |
| C2 | C3 | C4 | N3 | 174.2° | 180.0° |
| C2 | C3 | C4 | C5 | 3.2° | 0.2° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | C14 | 176.3° | 180.0° |
| C2 | C3 | N3 | C16 | 166.7° | 161.4° |
| C2 | C3 | N3 | H21 | 13.3° | 18.8° |
| C3 | C4 | C5 | C14 | 179.5° | 179.8° |
| C3 | C4 | C5 | C6 | 1.7° | 0.4° |
| C3 | C4 | C14 | C15 | 21.9° | 34.2° |
| C4 | C3 | N3 | C16 | 19.1° | 18.6° |
| C4 | C3 | N3 | H21 | 160.9° | 161.2° |
| C3 | C4 | C5 | H5 | 178.3° | 179.8° |
| C4 | C3 | C2 | H4 | 177.7° | 180.0° |
| C3 | C4 | C14 | H17 | 142.1° | 85.8° |
| C3 | C4 | C14 | H18 | 98.5° | 154.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.7° | 0.4° |
| C4 | C5 | C6 | N | 179.1° | 180.0° |
| C5 | C4 | C14 | C15 | 157.6° | 146.0° |
| C5 | C4 | C3 | N3 | 170.9° | 179.8° |
| C5 | C4 | C14 | H17 | 37.3° | 93.9° |
| C5 | C4 | C14 | H18 | 82.1° | 26.0° |
| C5 | C6 | C1 | N | 178.3° | 179.6° |
| C5 | C6 | N | C7 | 104.0° | 18.5° |
| C6 | C5 | C4 | C14 | 177.8° | 179.9° |
| C5 | C6 | N | H6 | 76.0° | 161.4° |
| C1 | C6 | N | C7 | 77.7° | 161.1° |
| C1 | C6 | C5 | H5 | 179.3° | 179.8° |
| C6 | C1 | C2 | H4 | 179.8° | 180.0° |
| C1 | C6 | N | H6 | 102.3° | 18.9° |
| C6 | N | C7 | H6 | 180.0° | 179.9° |
| C6 | N | C7 | O | 0.9° | 5.0° |
| C6 | N | C7 | N1 | 179.3° | 175.1° |
| N | C6 | C5 | H5 | 0.9° | 0.2° |
| N | C7 | O | N1 | 178.4° | 180.0° |
| N | C7 | N1 | C8 | 0.8° | 4.7° |
| N | C7 | N1 | C13 | 178.7° | 174.9° |
| O | C7 | N1 | C8 | 179.3° | 175.2° |
| O | C7 | N1 | C13 | 2.8° | 5.1° |
| O | C7 | N | H6 | 179.1° | 175.1° |
| C7 | N1 | C8 | C13 | 178.0° | 179.7° |
| C7 | N1 | C8 | C9 | 119.7° | 126.4° |
| C7 | N1 | C13 | C11 | 116.7° | 126.4° |
| C7 | N1 | C8 | H8 | 120.2° | 113.8° |
| C7 | N1 | C8 | H7 | 0.5° | 6.6° |
| C7 | N1 | C13 | H15 | 123.3° | 6.6° |
| C7 | N1 | C13 | H16 | 3.4° | 113.7° |
| N1 | C7 | N | H6 | 0.6° | 4.9° |
| N1 | C8 | C9 | H8 | 120.1° | 119.7° |
| N1 | C8 | C9 | H7 | 120.1° | 119.8° |
| N1 | C8 | C9 | C10 | 52.3° | 54.7° |
| C8 | N1 | C13 | C11 | 61.5° | 53.3° |
| N1 | C8 | H8 | H7 | 119.6° | 120.3° |
| C8 | N1 | C13 | H15 | 58.6° | 173.1° |
| C8 | N1 | C13 | H16 | 178.5° | 66.7° |
| N1 | C8 | C9 | H9 | 172.6° | 174.6° |
| N1 | C8 | C9 | H10 | 67.9° | 65.4° |
| C8 | C9 | C10 | H9 | 120.2° | 119.9° |
| C8 | C9 | C10 | H10 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 52.8° | 61.6° |
| C9 | C8 | N1 | C13 | 58.4° | 53.3° |
| C9 | C8 | H8 | H7 | 119.6° | 120.4° |
| C8 | C9 | C10 | H11 | 67.5° | 178.5° |
| C8 | C9 | C10 | H12 | 173.2° | 58.5° |
| C8 | C9 | H9 | H10 | 119.3° | 120.0° |
| C9 | C10 | C11 | H11 | 120.4° | 119.8° |
| C9 | C10 | C11 | H12 | 120.4° | 120.2° |
| C9 | C10 | C11 | C12 | 177.2° | 178.7° |
| C9 | C10 | C11 | C13 | 54.8° | 61.6° |
| C10 | C9 | C8 | H8 | 67.8° | 65.0° |
| C10 | C9 | C8 | H7 | 172.4° | 174.5° |
| C9 | C10 | H11 | H12 | 118.9° | 120.2° |
| C9 | C10 | C11 | H | 63.0° | 58.6° |
| C10 | C9 | H9 | H10 | 119.3° | 120.1° |
| C10 | C11 | C12 | C13 | 121.1° | 119.7° |
| C10 | C11 | C12 | H | 119.7° | 120.0° |
| C10 | C11 | C12 | N2 | 119.9° | 180.0° |
| C10 | C11 | C12 | O1 | 62.9° | 0.0° |
| C10 | C11 | C13 | H | 117.6° | 120.0° |
| C10 | C11 | C13 | N1 | 57.6° | 54.6° |
| C11 | C10 | H11 | H12 | 118.9° | 120.0° |
| C10 | C11 | C13 | H15 | 62.4° | 174.4° |
| C10 | C11 | C13 | H16 | 177.7° | 65.2° |
| C11 | C10 | C9 | H9 | 173.1° | 178.5° |
| C11 | C10 | C9 | H10 | 67.4° | 58.4° |
| C11 | C12 | N2 | O1 | 177.2° | 179.9° |
| C12 | C11 | C13 | H | 119.3° | 120.2° |
| C12 | C11 | C13 | N1 | 179.3° | 174.5° |
| C12 | C11 | C10 | H11 | 56.9° | 58.9° |
| C12 | C11 | C10 | H12 | 62.4° | 61.1° |
| C12 | C11 | C13 | H15 | 60.7° | 65.7° |
| C12 | C11 | C13 | H16 | 59.3° | 54.6° |
| C11 | C12 | N2 | H14 | 177.2° | 0.0° |
| C11 | C12 | N2 | H13 | 2.8° | 180.0° |
| N2 | C12 | C11 | C13 | 119.0° | 60.3° |
| N2 | C12 | C11 | H | 0.2° | 59.9° |
| C12 | N2 | H14 | H13 | 180.0° | 179.9° |
| O1 | C12 | C11 | C13 | 58.3° | 119.7° |
| O1 | C12 | C11 | H | 177.5° | 120.0° |
| O1 | C12 | N2 | H14 | 0.0° | 180.0° |
| O1 | C12 | N2 | H13 | 180.0° | 0.1° |
| C11 | C13 | N1 | H15 | 120.0° | 119.8° |
| C11 | C13 | N1 | H16 | 120.0° | 120.0° |
| C13 | C11 | C10 | H11 | 65.6° | 178.6° |
| C13 | C11 | C10 | H12 | 175.1° | 58.6° |
| C11 | C13 | H15 | H16 | 119.9° | 120.5° |
| C13 | N1 | C8 | H8 | 61.7° | 66.5° |
| C13 | N1 | C8 | H7 | 178.5° | 173.1° |
| N1 | C13 | H15 | H16 | 119.9° | 120.2° |
| N1 | C13 | C11 | H | 60.0° | 65.4° |
| C4 | C14 | C15 | H17 | 120.3° | 120.0° |
| C4 | C14 | C15 | H18 | 120.3° | 119.9° |
| C4 | C14 | C15 | C16 | 44.3° | 49.0° |
| C14 | C4 | C3 | N3 | 9.6° | 0.0° |
| C14 | C4 | C5 | H5 | 2.2° | 0.1° |
| C4 | C14 | C15 | H19 | 76.1° | 71.2° |
| C4 | C14 | C15 | H20 | 164.9° | 168.9° |
| C4 | C14 | H17 | H18 | 119.1° | 119.9° |
| C14 | C15 | C16 | H19 | 120.5° | 120.4° |
| C14 | C15 | C16 | H20 | 120.5° | 119.7° |
| C14 | C15 | C16 | O2 | 136.4° | 144.5° |
| C14 | C15 | C16 | N3 | 38.1° | 35.6° |
| C14 | C15 | H19 | H20 | 118.5° | 119.7° |
| C15 | C14 | H17 | H18 | 119.1° | 120.1° |
| C15 | C16 | O2 | N3 | 174.3° | 179.9° |
| C15 | C16 | N3 | C3 | 6.0° | 1.0° |
| C15 | C16 | N3 | H21 | 174.0° | 179.3° |
| C16 | C15 | H19 | H20 | 118.5° | 119.9° |
| C16 | C15 | C14 | H17 | 164.6° | 71.0° |
| C16 | C15 | C14 | H18 | 76.0° | 169.0° |
| O2 | C16 | N3 | C3 | 168.6° | 179.1° |
| O2 | C16 | N3 | H21 | 11.4° | 0.7° |
| O2 | C16 | C15 | H19 | 103.1° | 95.1° |
| O2 | C16 | C15 | H20 | 15.9° | 24.8° |
| C16 | N3 | C3 | H21 | 180.0° | 179.7° |
| N3 | C16 | C15 | H19 | 82.4° | 84.8° |
| N3 | C16 | C15 | H20 | 158.6° | 155.3° |
| N3 | C3 | C2 | H4 | 8.2° | 0.0° |
| H8 | C8 | C9 | H9 | 52.4° | 54.9° |
| H8 | C8 | C9 | H10 | 172.0° | 174.9° |
| H7 | C8 | C9 | H9 | 67.3° | 65.6° |
| H7 | C8 | C9 | H10 | 52.2° | 54.4° |
| H11 | C10 | C11 | H | 176.7° | 61.2° |
| H11 | C10 | C9 | H9 | 52.7° | 58.6° |
| H11 | C10 | C9 | H10 | 172.2° | 61.5° |
| H12 | C10 | C11 | H | 57.4° | 178.8° |
| H12 | C10 | C9 | H9 | 66.6° | 61.5° |
| H12 | C10 | C9 | H10 | 53.0° | 178.5° |
| H15 | C13 | C11 | H | 180.0° | 54.4° |
| H16 | C13 | C11 | H | 60.0° | 174.8° |
| H19 | C15 | C14 | H17 | 44.2° | 168.8° |
| H19 | C15 | C14 | H18 | 163.6° | 48.7° |
| H20 | C15 | C14 | H17 | 74.8° | 48.9° |
| H20 | C15 | C14 | H18 | 44.6° | 71.2° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
