A1B3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.78Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| O | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.52Å | 1.52Å | |
| C11 | C12 | sing | 1.52Å | 1.53Å | |
| C12 | C13 | sing | 1.52Å | 1.52Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C13 | sing | 1.35Å | 1.33Å | |
| C14 | N1 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| C12 | C15 | sing | 1.53Å | 1.55Å | |
| N | C15 | sing | 1.44Å | 1.48Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 102.1° | 103.0° |
| S | C | H3 | 109.5° | 109.4° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H4 | 109.5° | 109.5° |
| S | C1 | C2 | 124.2° | 120.1° |
| S | C1 | C6 | 115.0° | 120.1° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C2 | C1 | C6 | 120.8° | 119.8° |
| C1 | C2 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H6 | 119.8° | 119.9° |
| C3 | C2 | H5 | 120.2° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | H7 | 119.9° | 119.9° |
| C4 | C3 | H6 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C5 | C4 | H7 | 119.9° | 119.9° |
| C4 | C5 | H8 | 119.5° | 120.0° |
| C5 | C6 | C1 | 117.9° | 119.9° |
| C5 | C6 | C7 | 122.5° | 120.0° |
| C6 | C5 | H8 | 119.5° | 120.0° |
| C1 | C6 | C7 | 119.5° | 120.0° |
| C6 | C7 | C8 | 114.4° | 109.4° |
| C6 | C7 | H9 | 108.2° | 109.4° |
| C6 | C7 | H10 | 108.2° | 109.5° |
| C7 | C8 | O | 119.0° | 120.0° |
| C7 | C8 | N | 119.0° | 120.0° |
| C8 | C7 | H9 | 108.2° | 109.5° |
| C8 | C7 | H10 | 108.2° | 109.4° |
| O | C8 | N | 121.9° | 120.0° |
| C8 | N | C9 | 122.8° | 119.0° |
| C8 | N | C15 | 123.5° | 118.3° |
| N | C9 | C10 | 110.2° | 107.1° |
| C9 | N | C15 | 113.5° | 122.8° |
| N | C9 | H11 | 109.3° | 110.1° |
| N | C9 | H12 | 109.3° | 110.1° |
| C9 | C10 | C11 | 110.9° | 108.6° |
| C9 | C10 | H14 | 109.1° | 109.6° |
| C9 | C10 | H13 | 109.1° | 109.8° |
| C10 | C9 | H11 | 109.3° | 109.9° |
| C10 | C9 | H12 | 109.3° | 109.8° |
| C10 | C11 | C12 | 111.9° | 112.5° |
| C11 | C10 | H14 | 109.1° | 109.6° |
| C11 | C10 | H13 | 109.1° | 109.6° |
| C10 | C11 | H15 | 108.8° | 108.9° |
| C10 | C11 | H16 | 108.9° | 108.9° |
| C11 | C12 | C13 | 112.5° | 108.7° |
| C11 | C12 | C15 | 113.9° | 114.2° |
| C11 | C12 | H | 109.1° | 110.4° |
| C12 | C11 | H15 | 108.9° | 108.9° |
| C12 | C11 | H16 | 108.8° | 108.9° |
| C12 | C13 | O1 | 125.9° | 125.1° |
| C12 | C13 | N1 | 108.8° | 109.7° |
| C13 | C12 | C15 | 102.8° | 103.6° |
| C13 | C12 | H | 109.4° | 110.0° |
| O1 | C13 | N1 | 125.3° | 125.2° |
| C13 | N1 | C14 | 114.5° | 111.2° |
| C13 | N1 | H17 | 122.8° | 124.3° |
| N1 | C14 | C15 | 103.0° | 104.8° |
| C14 | N1 | H17 | 122.7° | 124.4° |
| N1 | C14 | H19 | 111.1° | 110.2° |
| N1 | C14 | H18 | 111.1° | 110.6° |
| C14 | C15 | C12 | 104.3° | 102.2° |
| C14 | C15 | N | 112.3° | 111.3° |
| C14 | C15 | H1 | 106.6° | 109.5° |
| C15 | C14 | H19 | 111.1° | 110.3° |
| C15 | C14 | H18 | 111.1° | 110.3° |
| C12 | C15 | N | 119.4° | 114.2° |
| C12 | C15 | H1 | 106.3° | 109.8° |
| C15 | C12 | H | 109.0° | 109.7° |
| N | C15 | H1 | 107.2° | 109.6° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H14 | C10 | H13 | 109.5° | 109.6° |
| H19 | C14 | H18 | 109.5° | 110.5° |
| H15 | C11 | H16 | 109.5° | 108.8° |
| H11 | C9 | H12 | 109.4° | 109.8° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 1.4° | 0.0° |
| C | S | C1 | C6 | 179.3° | 179.7° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C | H3 | H4 | 120.0° | 119.9° |
| S | C | H2 | H4 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 179.3° | 179.7° |
| S | C1 | C2 | C3 | 177.1° | 180.0° |
| S | C1 | C6 | C5 | 176.8° | 179.8° |
| S | C1 | C6 | C7 | 4.0° | 0.3° |
| C1 | S | C | H3 | 180.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 180.0° |
| C1 | S | C | H4 | 60.0° | 60.0° |
| S | C1 | C2 | H5 | 2.9° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C2 | C1 | C6 | C5 | 2.5° | 0.1° |
| C2 | C1 | C6 | C7 | 176.6° | 180.0° |
| C1 | C2 | C3 | H6 | 179.8° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.3° | 0.6° |
| C3 | C2 | C1 | C6 | 2.2° | 0.3° |
| C2 | C3 | C4 | H7 | 178.7° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.9° | 0.4° |
| C3 | C4 | C5 | H8 | 179.1° | 179.8° |
| C4 | C3 | C2 | H5 | 179.8° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.0° | 0.1° |
| C4 | C5 | C6 | C7 | 178.1° | 180.0° |
| C5 | C4 | C3 | H6 | 178.7° | 180.0° |
| C5 | C6 | C1 | C7 | 179.1° | 179.9° |
| C5 | C6 | C7 | C8 | 4.8° | 95.1° |
| C6 | C5 | C4 | H7 | 179.1° | 180.0° |
| C5 | C6 | C7 | H9 | 125.5° | 24.9° |
| C5 | C6 | C7 | H10 | 115.9° | 145.0° |
| C1 | C6 | C7 | C8 | 176.1° | 85.1° |
| C1 | C6 | C5 | H8 | 179.0° | 180.0° |
| C1 | C6 | C7 | H9 | 55.4° | 155.0° |
| C1 | C6 | C7 | H10 | 63.2° | 34.9° |
| C6 | C1 | C2 | H5 | 177.8° | 180.0° |
| C6 | C7 | C8 | H9 | 120.7° | 119.9° |
| C6 | C7 | C8 | H10 | 120.7° | 120.0° |
| C6 | C7 | C8 | O | 110.1° | 0.0° |
| C6 | C7 | C8 | N | 73.7° | 180.0° |
| C7 | C6 | C5 | H8 | 1.9° | 0.1° |
| C6 | C7 | H9 | H10 | 117.7° | 120.0° |
| C7 | C8 | O | N | 176.1° | 180.0° |
| C7 | C8 | N | C9 | 169.6° | 0.0° |
| C7 | C8 | N | C15 | 4.3° | 179.6° |
| C8 | C7 | H9 | H10 | 117.7° | 120.0° |
| O | C8 | N | C9 | 14.3° | 180.0° |
| O | C8 | N | C15 | 171.8° | 0.4° |
| O | C8 | C7 | H9 | 10.6° | 119.9° |
| O | C8 | C7 | H10 | 129.2° | 120.0° |
| C8 | N | C9 | C15 | 174.5° | 179.6° |
| C8 | N | C9 | C10 | 120.4° | 130.8° |
| C8 | N | C15 | C14 | 100.3° | 99.0° |
| C8 | N | C15 | C12 | 137.2° | 146.0° |
| N | C8 | C7 | H9 | 165.6° | 60.1° |
| N | C8 | C7 | H10 | 47.0° | 60.0° |
| C8 | N | C15 | H1 | 16.4° | 22.4° |
| C8 | N | C9 | H11 | 0.3° | 109.7° |
| C8 | N | C9 | H12 | 119.4° | 11.5° |
| N | C9 | C10 | H11 | 120.1° | 119.5° |
| N | C9 | C10 | H12 | 120.1° | 119.6° |
| N | C9 | C10 | C11 | 64.8° | 59.7° |
| C9 | N | C15 | C14 | 85.2° | 80.7° |
| C9 | N | C15 | C12 | 37.2° | 34.4° |
| N | C9 | C10 | H14 | 55.5° | 179.4° |
| N | C9 | C10 | H13 | 175.0° | 60.1° |
| C9 | N | C15 | H1 | 158.0° | 158.0° |
| N | C9 | H11 | H12 | 119.7° | 121.4° |
| C9 | C10 | C11 | H14 | 120.2° | 119.7° |
| C9 | C10 | C11 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 55.6° | 61.2° |
| C10 | C9 | N | C15 | 54.0° | 49.5° |
| C9 | C10 | H14 | H13 | 119.3° | 120.6° |
| C9 | C10 | C11 | H15 | 175.9° | 178.1° |
| C9 | C10 | C11 | H16 | 64.8° | 59.6° |
| C10 | C9 | H11 | H12 | 119.6° | 120.9° |
| C10 | C11 | C12 | H15 | 120.3° | 120.8° |
| C10 | C11 | C12 | H16 | 120.4° | 120.8° |
| C10 | C11 | C12 | C13 | 153.3° | 160.4° |
| C10 | C11 | C12 | C15 | 36.8° | 45.2° |
| C11 | C10 | H14 | H13 | 119.3° | 120.4° |
| C10 | C11 | C12 | H | 85.2° | 78.9° |
| C10 | C11 | H15 | H16 | 118.9° | 118.6° |
| C11 | C10 | C9 | H11 | 175.1° | 59.8° |
| C11 | C10 | C9 | H12 | 55.4° | 179.3° |
| C11 | C12 | C13 | C15 | 123.0° | 121.9° |
| C11 | C12 | C13 | H | 121.4° | 121.0° |
| C11 | C12 | C13 | O1 | 70.9° | 77.0° |
| C11 | C12 | C13 | N1 | 108.2° | 103.0° |
| C11 | C12 | C15 | C14 | 98.0° | 90.6° |
| C11 | C12 | C15 | H | 122.1° | 124.6° |
| C11 | C12 | C15 | N | 28.4° | 29.7° |
| C12 | C11 | C10 | H14 | 64.7° | 179.1° |
| C12 | C11 | C10 | H13 | 175.8° | 58.7° |
| C11 | C12 | C15 | H1 | 149.5° | 153.2° |
| C12 | C11 | H15 | H16 | 118.9° | 118.5° |
| C12 | C13 | O1 | N1 | 179.0° | 180.0° |
| C12 | C13 | N1 | C14 | 1.2° | 1.1° |
| C13 | C12 | C15 | C14 | 24.0° | 27.5° |
| C13 | C12 | C15 | H | 116.0° | 117.4° |
| C13 | C12 | C15 | N | 150.3° | 147.8° |
| C12 | C13 | N1 | H17 | 178.8° | 179.2° |
| C13 | C12 | C15 | H1 | 88.5° | 88.7° |
| C13 | C12 | C11 | H15 | 86.4° | 78.9° |
| C13 | C12 | C11 | H16 | 32.9° | 39.6° |
| O1 | C13 | N1 | C14 | 177.9° | 178.9° |
| O1 | C13 | C12 | C15 | 166.1° | 161.1° |
| O1 | C13 | N1 | H17 | 2.1° | 0.9° |
| O1 | C13 | C12 | H | 50.4° | 44.0° |
| C13 | N1 | C14 | H17 | 180.0° | 179.7° |
| C13 | N1 | C14 | C15 | 16.8° | 17.1° |
| N1 | C13 | C12 | C15 | 14.7° | 18.8° |
| C13 | N1 | C14 | H19 | 135.8° | 135.7° |
| C13 | N1 | C14 | H18 | 102.1° | 101.8° |
| N1 | C13 | C12 | H | 130.4° | 136.0° |
| N1 | C14 | C15 | H19 | 119.0° | 118.6° |
| N1 | C14 | C15 | H18 | 119.0° | 119.1° |
| N1 | C14 | C15 | C12 | 24.6° | 27.3° |
| N1 | C14 | C15 | N | 155.2° | 149.6° |
| N1 | C14 | C15 | H1 | 87.7° | 89.1° |
| N1 | C14 | H19 | H18 | 123.0° | 122.5° |
| C14 | C15 | C12 | N | 126.3° | 120.3° |
| C14 | C15 | C12 | H1 | 112.5° | 116.2° |
| C14 | C15 | N | H1 | 116.8° | 121.3° |
| C15 | C14 | N1 | H17 | 163.2° | 162.7° |
| C15 | C14 | H19 | H18 | 123.0° | 122.3° |
| C14 | C15 | C12 | H | 140.0° | 144.8° |
| C12 | C15 | N | H1 | 120.8° | 123.6° |
| C12 | C15 | C14 | H19 | 143.5° | 145.9° |
| C12 | C15 | C14 | H18 | 94.4° | 91.8° |
| C15 | C12 | C11 | H15 | 157.1° | 166.0° |
| C15 | C12 | C11 | H16 | 83.6° | 75.6° |
| N | C15 | C14 | H19 | 85.8° | 91.9° |
| N | C15 | C14 | H18 | 36.2° | 30.5° |
| N | C15 | C12 | H | 93.7° | 94.9° |
| C15 | N | C9 | H11 | 174.2° | 69.9° |
| C15 | N | C9 | H12 | 66.1° | 168.9° |
| H17 | N1 | C14 | H19 | 44.2° | 44.0° |
| H17 | N1 | C14 | H18 | 77.9° | 78.4° |
| H7 | C4 | C5 | H8 | 0.9° | 0.1° |
| H7 | C4 | C3 | H6 | 1.3° | 0.3° |
| H14 | C10 | C11 | H15 | 55.7° | 58.4° |
| H14 | C10 | C11 | H16 | 175.0° | 60.1° |
| H14 | C10 | C9 | H11 | 64.6° | 59.9° |
| H14 | C10 | C9 | H12 | 175.6° | 61.0° |
| H13 | C10 | C11 | H15 | 63.9° | 62.0° |
| H13 | C10 | C11 | H16 | 55.4° | 179.5° |
| H13 | C10 | C9 | H11 | 54.9° | 179.6° |
| H13 | C10 | C9 | H12 | 64.8° | 59.5° |
| H1 | C15 | C14 | H19 | 31.3° | 29.5° |
| H1 | C15 | C14 | H18 | 153.3° | 151.8° |
| H1 | C15 | C12 | H | 27.5° | 28.6° |
| H | C12 | C11 | H15 | 35.1° | 41.8° |
| H | C12 | C11 | H16 | 154.4° | 160.3° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 0.2° | 0.3° |
