A1B4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | O1 | doub | 1.22Å | 1.22Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| S | C11 | sing | 1.76Å | 1.77Å | |
| C12 | S | sing | 1.81Å | 1.83Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C14 | C12 | sing | 1.53Å | 1.50Å | |
| C15 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C15 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.4° | 120.0° |
| N | C | C1 | 115.3° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 111.5° | 109.5° |
| C | C1 | C15 | 110.7° | 109.8° |
| C | C1 | H | 109.4° | 109.5° |
| C1 | C2 | C3 | 110.5° | 109.7° |
| C2 | C1 | C15 | 106.5° | 109.2° |
| C1 | C2 | H4 | 109.2° | 109.2° |
| C1 | C2 | H3 | 109.2° | 109.6° |
| C2 | C1 | H | 109.3° | 109.5° |
| C2 | C3 | C4 | 110.8° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.2° | 109.4° |
| C3 | C2 | H3 | 109.2° | 109.5° |
| C3 | C4 | N1 | 111.7° | 108.7° |
| C3 | C4 | H8 | 108.9° | 109.5° |
| C3 | C4 | H7 | 108.9° | 109.7° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 121.8° | 120.6° |
| C4 | N1 | C15 | 114.6° | 118.8° |
| N1 | C4 | H8 | 108.9° | 109.6° |
| N1 | C4 | H7 | 108.9° | 109.6° |
| N1 | C5 | O1 | 121.2° | 120.0° |
| N1 | C5 | N2 | 115.7° | 120.0° |
| C5 | N1 | C15 | 119.1° | 120.6° |
| O1 | C5 | N2 | 123.1° | 120.1° |
| C5 | N2 | C6 | 124.4° | 119.9° |
| C5 | N2 | H9 | 117.8° | 120.0° |
| N2 | C6 | C7 | 120.9° | 120.1° |
| N2 | C6 | C11 | 119.2° | 120.0° |
| C6 | N2 | H9 | 117.8° | 120.1° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C7 | C6 | C11 | 119.7° | 119.8° |
| C6 | C7 | H10 | 120.1° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.2° |
| C8 | C7 | H10 | 120.0° | 120.0° |
| C7 | C8 | H11 | 119.8° | 119.9° |
| C8 | C9 | C10 | 120.5° | 120.2° |
| C9 | C8 | H11 | 119.8° | 119.9° |
| C8 | C9 | H12 | 119.7° | 119.9° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H13 | 120.1° | 120.0° |
| C10 | C9 | H12 | 119.7° | 119.9° |
| C10 | C11 | C6 | 119.5° | 119.8° |
| C10 | C11 | S | 123.7° | 120.1° |
| C11 | C10 | H13 | 120.0° | 120.0° |
| C6 | C11 | S | 116.8° | 120.1° |
| C11 | S | C12 | 109.4° | 103.0° |
| S | C12 | C13 | 124.2° | 117.5° |
| S | C12 | C14 | 119.8° | 117.5° |
| S | C12 | H14 | 111.3° | 115.5° |
| C12 | C13 | C14 | 60.1° | 60.0° |
| C13 | C12 | C14 | 59.8° | 60.0° |
| C12 | C13 | H16 | 120.0° | 117.5° |
| C12 | C13 | H15 | 120.0° | 117.5° |
| C13 | C12 | H14 | 116.4° | 117.5° |
| C13 | C14 | C12 | 60.1° | 60.0° |
| C14 | C13 | H16 | 120.0° | 117.5° |
| C14 | C13 | H15 | 120.0° | 117.5° |
| C13 | C14 | H18 | 120.0° | 117.5° |
| C13 | C14 | H17 | 120.0° | 117.5° |
| C14 | C12 | H14 | 116.4° | 117.5° |
| C12 | C14 | H18 | 120.0° | 117.5° |
| C12 | C14 | H17 | 120.0° | 117.5° |
| N1 | C15 | C1 | 109.7° | 108.8° |
| N1 | C15 | H20 | 109.4° | 109.6° |
| N1 | C15 | H19 | 109.4° | 109.6° |
| C1 | C15 | H20 | 109.4° | 109.5° |
| C1 | C15 | H19 | 109.4° | 109.7° |
| C15 | C1 | H | 109.3° | 109.3° |
| H8 | C4 | H7 | 109.4° | 109.6° |
| H16 | C13 | H15 | 109.5° | 115.6° |
| H20 | C15 | H19 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H2 | N | H1 | 120.0° | 120.0° |
| H18 | C14 | H17 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.0° | 180.0° |
| N | C | C1 | C2 | 111.5° | 180.0° |
| N | C | C1 | C15 | 130.0° | 60.1° |
| N | C | C1 | H | 9.5° | 59.9° |
| C | N | H2 | H1 | 180.0° | 179.9° |
| O | C | C1 | C2 | 69.4° | 0.0° |
| O | C | C1 | C15 | 49.1° | 119.9° |
| O | C | C1 | H | 169.6° | 120.1° |
| O | C | N | H2 | 0.0° | 179.9° |
| O | C | N | H1 | 180.0° | 0.0° |
| C | C1 | C2 | C15 | 120.9° | 120.3° |
| C | C1 | C2 | H | 121.1° | 120.1° |
| C | C1 | C2 | C3 | 177.6° | 178.7° |
| C | C1 | C15 | N1 | 177.2° | 174.6° |
| C | C1 | C15 | H | 120.6° | 120.2° |
| C | C1 | C15 | H20 | 57.2° | 65.6° |
| C | C1 | C15 | H19 | 62.8° | 54.7° |
| C | C1 | C2 | H4 | 57.5° | 61.4° |
| C | C1 | C2 | H3 | 62.2° | 58.5° |
| C1 | C | N | H2 | 179.1° | 0.0° |
| C1 | C | N | H1 | 0.9° | 180.0° |
| C1 | C2 | C3 | H4 | 120.2° | 119.8° |
| C1 | C2 | C3 | H3 | 120.2° | 120.2° |
| C1 | C2 | C3 | C4 | 56.4° | 61.1° |
| C2 | C1 | C15 | N1 | 61.4° | 54.5° |
| C2 | C1 | C15 | H | 118.0° | 119.7° |
| C2 | C1 | C15 | H20 | 178.6° | 174.3° |
| C2 | C1 | C15 | H19 | 58.6° | 65.4° |
| C1 | C2 | C3 | H6 | 63.8° | 178.9° |
| C1 | C2 | C3 | H5 | 176.6° | 58.9° |
| C1 | C2 | H4 | H3 | 119.5° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 49.7° | 54.6° |
| C3 | C2 | C1 | C15 | 61.4° | 61.1° |
| C2 | C3 | C4 | H8 | 170.1° | 65.2° |
| C2 | C3 | C4 | H7 | 70.6° | 174.5° |
| C2 | C3 | H6 | H5 | 119.4° | 120.1° |
| C3 | C2 | H4 | H3 | 119.5° | 120.0° |
| C3 | C2 | C1 | H | 56.6° | 58.6° |
| C3 | C4 | N1 | H8 | 120.3° | 119.7° |
| C3 | C4 | N1 | H7 | 120.3° | 119.9° |
| C3 | C4 | N1 | C5 | 103.7° | 126.5° |
| C3 | C4 | N1 | C15 | 52.2° | 53.9° |
| C3 | C4 | H8 | H7 | 119.0° | 120.4° |
| C4 | C3 | H6 | H5 | 119.4° | 120.0° |
| C4 | C3 | C2 | H4 | 176.5° | 58.6° |
| C4 | C3 | C2 | H3 | 63.8° | 178.6° |
| C4 | N1 | C5 | C15 | 154.9° | 179.6° |
| C4 | N1 | C5 | O1 | 175.2° | 175.1° |
| C4 | N1 | C5 | N2 | 3.9° | 4.9° |
| C4 | N1 | C15 | C1 | 58.7° | 54.0° |
| N1 | C4 | H8 | H7 | 119.0° | 120.4° |
| C4 | N1 | C15 | H20 | 178.8° | 173.7° |
| C4 | N1 | C15 | H19 | 61.3° | 66.0° |
| N1 | C4 | C3 | H6 | 70.4° | 174.6° |
| N1 | C4 | C3 | H5 | 170.0° | 65.4° |
| N1 | C5 | O1 | N2 | 179.0° | 180.0° |
| N1 | C5 | N2 | C6 | 178.5° | 175.0° |
| C5 | N1 | C15 | C1 | 97.9° | 126.4° |
| C5 | N1 | C4 | H8 | 16.7° | 113.8° |
| C5 | N1 | C4 | H7 | 136.0° | 6.5° |
| C5 | N1 | C15 | H20 | 22.1° | 6.7° |
| C5 | N1 | C15 | H19 | 142.1° | 113.6° |
| N1 | C5 | N2 | H9 | 1.5° | 5.0° |
| O1 | C5 | N2 | C6 | 2.5° | 5.0° |
| O1 | C5 | N1 | C15 | 30.0° | 4.5° |
| O1 | C5 | N2 | H9 | 177.5° | 175.0° |
| C5 | N2 | C6 | H9 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 96.1° | 18.5° |
| C5 | N2 | C6 | C11 | 79.6° | 161.2° |
| N2 | C5 | N1 | C15 | 151.0° | 175.5° |
| N2 | C6 | C7 | C11 | 175.7° | 179.7° |
| N2 | C6 | C7 | C8 | 174.0° | 180.0° |
| N2 | C6 | C11 | C10 | 173.7° | 180.0° |
| N2 | C6 | C11 | S | 6.4° | 0.1° |
| N2 | C6 | C7 | H10 | 6.0° | 0.1° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C11 | C10 | 2.0° | 0.3° |
| C7 | C6 | C11 | S | 177.8° | 179.7° |
| C6 | C7 | C8 | H11 | 179.9° | 180.0° |
| C7 | C6 | N2 | H9 | 83.9° | 161.5° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.0° | 0.3° |
| C8 | C7 | C6 | C11 | 1.7° | 0.4° |
| C7 | C8 | C9 | H12 | 179.0° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.6° | 0.3° |
| C9 | C8 | C7 | H10 | 179.9° | 180.0° |
| C8 | C9 | C10 | H13 | 179.4° | 179.7° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.9° | 0.0° |
| C9 | C10 | C11 | S | 179.0° | 179.9° |
| C10 | C9 | C8 | H11 | 179.0° | 179.6° |
| C10 | C11 | C6 | S | 179.9° | 179.9° |
| C10 | C11 | S | C12 | 11.3° | 0.0° |
| C11 | C10 | C9 | H12 | 179.4° | 180.0° |
| C6 | C11 | S | C12 | 168.6° | 180.0° |
| C11 | C6 | C7 | H10 | 178.3° | 179.7° |
| C6 | C11 | C10 | H13 | 179.1° | 180.0° |
| C11 | C6 | N2 | H9 | 100.4° | 18.8° |
| C11 | S | C12 | C13 | 26.9° | 175.0° |
| C11 | S | C12 | C14 | 44.9° | 116.4° |
| S | C11 | C10 | H13 | 1.0° | 0.0° |
| C11 | S | C12 | H14 | 174.3° | 29.3° |
| S | C12 | C13 | C14 | 107.4° | 107.5° |
| S | C12 | C13 | H14 | 145.9° | 145.0° |
| S | C12 | C14 | H14 | 138.9° | 145.0° |
| S | C12 | C13 | H16 | 2.0° | 0.0° |
| S | C12 | C13 | H15 | 143.1° | 145.0° |
| S | C12 | C14 | H18 | 5.1° | 0.0° |
| S | C12 | C14 | H17 | 135.9° | 145.0° |
| C12 | C13 | C14 | H16 | 109.5° | 107.5° |
| C12 | C13 | C14 | H15 | 109.5° | 107.5° |
| C13 | C12 | C14 | H14 | 106.6° | 107.5° |
| C12 | C13 | H16 | H15 | 144.7° | 145.8° |
| C13 | C12 | C14 | H18 | 109.5° | 107.5° |
| C13 | C12 | C14 | H17 | 109.5° | 107.5° |
| C14 | C13 | H16 | H15 | 144.7° | 145.6° |
| C13 | C14 | H18 | H17 | 144.7° | 145.7° |
| C12 | C14 | H18 | H17 | 144.7° | 145.7° |
| N1 | C15 | C1 | H20 | 120.0° | 119.8° |
| N1 | C15 | C1 | H19 | 120.0° | 119.9° |
| C15 | N1 | C4 | H8 | 172.6° | 65.8° |
| C15 | N1 | C4 | H7 | 68.1° | 173.9° |
| N1 | C15 | H20 | H19 | 119.9° | 120.4° |
| N1 | C15 | C1 | H | 56.6° | 65.2° |
| C1 | C15 | H20 | H19 | 119.9° | 120.4° |
| C15 | C1 | C2 | H4 | 178.4° | 58.9° |
| C15 | C1 | C2 | H3 | 58.7° | 178.8° |
| H8 | C4 | C3 | H6 | 49.9° | 54.8° |
| H8 | C4 | C3 | H5 | 69.7° | 174.8° |
| H7 | C4 | C3 | H6 | 169.2° | 65.5° |
| H7 | C4 | C3 | H5 | 49.6° | 54.5° |
| H10 | C7 | C8 | H11 | 0.1° | 0.1° |
| H11 | C8 | C9 | H12 | 1.0° | 0.1° |
| H13 | C10 | C9 | H12 | 0.6° | 0.0° |
| H16 | C13 | C12 | H14 | 143.9° | 145.0° |
| H16 | C13 | C14 | H18 | 0.0° | 0.0° |
| H16 | C13 | C14 | H17 | 141.0° | 145.0° |
| H15 | C13 | C12 | H14 | 2.9° | 0.1° |
| H15 | C13 | C14 | H18 | 141.0° | 145.0° |
| H15 | C13 | C14 | H17 | 0.0° | 0.1° |
| H20 | C15 | C1 | H | 63.4° | 54.6° |
| H19 | C15 | C1 | H | 176.7° | 174.9° |
| H6 | C3 | C2 | H4 | 56.4° | 61.3° |
| H6 | C3 | C2 | H3 | 176.0° | 58.7° |
| H5 | C3 | C2 | H4 | 63.3° | 178.6° |
| H5 | C3 | C2 | H3 | 56.4° | 61.4° |
| H4 | C2 | C1 | H | 63.6° | 178.5° |
| H3 | C2 | C1 | H | 176.7° | 61.6° |
| H14 | C12 | C14 | H18 | 143.9° | 145.0° |
| H14 | C12 | C14 | H17 | 2.9° | 0.0° |
