A1B4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.34Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.37Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.52Å | 1.55Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C8 | S | sing | 1.82Å | 1.80Å | |
| S | C9 | sing | 1.76Å | 1.78Å | |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C6 | sing | 1.50Å | 1.52Å | |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C15 | sing | 1.53Å | 1.53Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.0° | 120.0° |
| N | C | C1 | 115.6° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C2 | 112.4° | 109.5° |
| C | C1 | C15 | 109.5° | 109.8° |
| C | C1 | H | 108.8° | 109.5° |
| C1 | C2 | C3 | 109.7° | 109.7° |
| C2 | C1 | C15 | 108.9° | 109.3° |
| C1 | C2 | H5 | 109.4° | 109.2° |
| C1 | C2 | H4 | 109.4° | 109.6° |
| C2 | C1 | H | 108.5° | 109.5° |
| C2 | C3 | C4 | 110.3° | 109.3° |
| C2 | C3 | H7 | 109.3° | 109.6° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C3 | C2 | H5 | 109.4° | 109.5° |
| C3 | C2 | H4 | 109.4° | 109.4° |
| C3 | C4 | N1 | 111.2° | 108.8° |
| C3 | C4 | H9 | 109.0° | 109.6° |
| C3 | C4 | H8 | 109.0° | 109.6° |
| C4 | C3 | H7 | 109.3° | 109.5° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C4 | N1 | C5 | 127.9° | 120.7° |
| C4 | N1 | C15 | 113.3° | 118.7° |
| N1 | C4 | H9 | 109.0° | 109.6° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C5 | O1 | 121.9° | 120.0° |
| N1 | C5 | C6 | 119.4° | 120.0° |
| C5 | N1 | C15 | 118.8° | 120.6° |
| O1 | C5 | C6 | 118.7° | 120.0° |
| C5 | C6 | C7 | 109.0° | 108.7° |
| C5 | C6 | C14 | 107.5° | 108.7° |
| C5 | C6 | H1 | 109.6° | 108.6° |
| C6 | C7 | C8 | 113.0° | 109.0° |
| C7 | C6 | C14 | 111.6° | 113.6° |
| C7 | C6 | H1 | 109.3° | 108.6° |
| C6 | C7 | H11 | 108.6° | 109.6° |
| C6 | C7 | H10 | 108.6° | 109.5° |
| C7 | C8 | S | 109.8° | 107.3° |
| C8 | C7 | H11 | 108.6° | 109.6° |
| C8 | C7 | H10 | 108.6° | 109.5° |
| C7 | C8 | H13 | 109.4° | 109.9° |
| C7 | C8 | H12 | 109.4° | 109.9° |
| C8 | S | C9 | 102.8° | 102.7° |
| S | C8 | H13 | 109.4° | 109.9° |
| S | C8 | H12 | 109.4° | 109.9° |
| S | C9 | C10 | 114.7° | 117.8° |
| S | C9 | C14 | 125.3° | 122.3° |
| C9 | C10 | C11 | 120.6° | 120.6° |
| C10 | C9 | C14 | 120.0° | 120.0° |
| C9 | C10 | H14 | 119.7° | 119.7° |
| C10 | C11 | C12 | 120.1° | 119.5° |
| C11 | C10 | H14 | 119.7° | 119.7° |
| C10 | C11 | H15 | 120.0° | 120.3° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C11 | C12 | H16 | 120.2° | 120.0° |
| C12 | C11 | H15 | 119.9° | 120.2° |
| C12 | C13 | C14 | 121.6° | 121.0° |
| C12 | C13 | H17 | 119.2° | 119.5° |
| C13 | C12 | H16 | 120.2° | 120.0° |
| C13 | C14 | C9 | 118.0° | 118.8° |
| C13 | C14 | C6 | 119.0° | 116.4° |
| C14 | C13 | H17 | 119.2° | 119.5° |
| C9 | C14 | C6 | 122.9° | 124.8° |
| C14 | C6 | H1 | 109.7° | 108.6° |
| N1 | C15 | C1 | 109.5° | 108.8° |
| N1 | C15 | H19 | 109.5° | 109.6° |
| N1 | C15 | H18 | 109.5° | 109.6° |
| C1 | C15 | H19 | 109.4° | 109.6° |
| C1 | C15 | H18 | 109.5° | 109.7° |
| C15 | C1 | H | 108.7° | 109.3° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H11 | C7 | H10 | 109.5° | 109.7° |
| H13 | C8 | H12 | 109.5° | 109.9° |
| H19 | C15 | H18 | 109.5° | 109.6° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| H3 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 174.6° | 179.9° |
| N | C | C1 | C2 | 117.2° | 60.0° |
| N | C | C1 | C15 | 121.6° | 179.9° |
| N | C | C1 | H | 3.0° | 60.1° |
| C | N | H3 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 67.8° | 119.9° |
| O | C | C1 | C15 | 53.4° | 0.0° |
| O | C | C1 | H | 172.0° | 120.0° |
| O | C | N | H3 | 0.0° | 179.9° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C15 | 121.5° | 120.3° |
| C | C1 | C2 | H | 120.3° | 120.1° |
| C | C1 | C2 | C3 | 179.8° | 178.6° |
| C | C1 | C15 | N1 | 177.1° | 174.6° |
| C | C1 | C15 | H | 118.7° | 120.1° |
| C | C1 | C15 | H19 | 57.1° | 65.6° |
| C | C1 | C15 | H18 | 62.9° | 54.8° |
| C | C1 | C2 | H5 | 60.1° | 61.3° |
| C | C1 | C2 | H4 | 59.8° | 58.5° |
| C1 | C | N | H3 | 174.9° | 0.0° |
| C1 | C | N | H2 | 5.1° | 180.0° |
| C1 | C2 | C3 | H5 | 120.0° | 119.8° |
| C1 | C2 | C3 | H4 | 120.0° | 120.2° |
| C1 | C2 | C3 | C4 | 55.5° | 61.1° |
| C2 | C1 | C15 | N1 | 59.7° | 54.5° |
| C2 | C1 | C15 | H | 118.0° | 119.8° |
| C2 | C1 | C15 | H19 | 179.7° | 174.3° |
| C2 | C1 | C15 | H18 | 60.4° | 65.3° |
| C1 | C2 | C3 | H7 | 64.6° | 178.9° |
| C1 | C2 | C3 | H6 | 175.7° | 58.8° |
| C1 | C2 | H5 | H4 | 119.9° | 119.9° |
| C2 | C3 | C4 | H7 | 120.1° | 120.0° |
| C2 | C3 | C4 | H6 | 120.1° | 119.9° |
| C2 | C3 | C4 | N1 | 53.9° | 54.7° |
| C3 | C2 | C1 | C15 | 58.3° | 61.1° |
| C2 | C3 | C4 | H9 | 174.2° | 65.2° |
| C2 | C3 | C4 | H8 | 66.3° | 174.5° |
| C2 | C3 | H7 | H6 | 119.6° | 120.1° |
| C3 | C2 | H5 | H4 | 119.9° | 119.9° |
| C3 | C2 | C1 | H | 59.8° | 58.5° |
| C3 | C4 | N1 | H9 | 120.3° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 119.8° |
| C3 | C4 | N1 | C5 | 121.7° | 126.4° |
| C3 | C4 | N1 | C15 | 57.1° | 53.9° |
| C3 | C4 | H9 | H8 | 119.2° | 120.4° |
| C4 | C3 | H7 | H6 | 119.6° | 120.0° |
| C4 | C3 | C2 | H5 | 175.6° | 58.7° |
| C4 | C3 | C2 | H4 | 64.5° | 178.6° |
| C4 | N1 | C5 | C15 | 178.7° | 179.7° |
| C4 | N1 | C5 | O1 | 177.3° | 174.4° |
| C4 | N1 | C5 | C6 | 0.6° | 5.6° |
| C4 | N1 | C15 | C1 | 59.8° | 53.9° |
| N1 | C4 | H9 | H8 | 119.2° | 120.3° |
| C4 | N1 | C15 | H19 | 179.8° | 173.7° |
| C4 | N1 | C15 | H18 | 60.2° | 66.0° |
| N1 | C4 | C3 | H7 | 66.2° | 174.7° |
| N1 | C4 | C3 | H6 | 174.1° | 65.3° |
| N1 | C5 | O1 | C6 | 176.7° | 179.9° |
| N1 | C5 | C6 | C7 | 118.8° | 94.6° |
| N1 | C5 | C6 | C14 | 120.0° | 141.3° |
| C5 | N1 | C15 | C1 | 119.1° | 126.4° |
| C5 | N1 | C4 | H9 | 1.5° | 113.8° |
| C5 | N1 | C4 | H8 | 118.0° | 6.5° |
| N1 | C5 | C6 | H1 | 0.8° | 23.4° |
| C5 | N1 | C15 | H19 | 0.9° | 6.6° |
| C5 | N1 | C15 | H18 | 120.9° | 113.7° |
| O1 | C5 | C6 | C7 | 58.0° | 85.3° |
| O1 | C5 | C6 | C14 | 63.2° | 38.8° |
| O1 | C5 | N1 | C15 | 3.9° | 5.3° |
| O1 | C5 | C6 | H1 | 177.6° | 156.7° |
| C5 | C6 | C7 | C14 | 118.6° | 121.1° |
| C5 | C6 | C7 | H1 | 119.8° | 117.9° |
| C5 | C6 | C7 | C8 | 178.4° | 178.3° |
| C5 | C6 | C14 | C13 | 38.4° | 35.9° |
| C5 | C6 | C14 | C9 | 139.3° | 144.5° |
| C5 | C6 | C14 | H1 | 119.2° | 117.9° |
| C6 | C5 | N1 | C15 | 179.4° | 174.8° |
| C5 | C6 | C7 | H11 | 61.1° | 58.4° |
| C5 | C6 | C7 | H10 | 57.8° | 61.9° |
| C6 | C7 | C8 | H11 | 120.5° | 119.9° |
| C6 | C7 | C8 | H10 | 120.5° | 119.8° |
| C6 | C7 | C8 | S | 68.6° | 72.5° |
| C7 | C6 | C14 | C13 | 157.9° | 157.0° |
| C7 | C6 | C14 | C9 | 19.8° | 23.4° |
| C7 | C6 | C14 | H1 | 121.3° | 120.9° |
| C6 | C7 | H11 | H10 | 118.4° | 120.2° |
| C6 | C7 | C8 | H13 | 51.5° | 47.0° |
| C6 | C7 | C8 | H12 | 171.4° | 168.1° |
| C7 | C8 | S | H13 | 120.0° | 119.5° |
| C7 | C8 | S | H12 | 120.0° | 119.4° |
| C7 | C8 | S | C9 | 36.5° | 46.4° |
| C8 | C7 | C6 | C14 | 59.7° | 60.5° |
| C8 | C7 | C6 | H1 | 61.9° | 60.4° |
| C8 | C7 | H11 | H10 | 118.4° | 120.3° |
| C7 | C8 | H13 | H12 | 119.8° | 121.0° |
| C8 | S | C9 | C10 | 176.7° | 167.1° |
| C8 | S | C9 | C14 | 2.0° | 13.5° |
| S | C8 | C7 | H11 | 170.9° | 167.6° |
| S | C8 | C7 | H10 | 52.0° | 47.3° |
| S | C8 | H13 | H12 | 119.9° | 121.1° |
| S | C9 | C10 | C14 | 178.7° | 179.4° |
| S | C9 | C10 | C11 | 178.7° | 178.6° |
| S | C9 | C14 | C13 | 175.7° | 178.3° |
| S | C9 | C14 | C6 | 6.5° | 2.1° |
| C9 | S | C8 | H13 | 83.5° | 73.0° |
| C9 | S | C8 | H12 | 156.6° | 165.9° |
| S | C9 | C10 | H14 | 1.3° | 1.4° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 2.7° | 0.1° |
| C10 | C9 | C14 | C13 | 2.9° | 1.0° |
| C10 | C9 | C14 | C6 | 174.9° | 178.6° |
| C9 | C10 | C11 | H15 | 177.3° | 179.9° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.6° | 0.4° |
| C11 | C10 | C9 | C14 | 0.1° | 0.8° |
| C10 | C11 | C12 | H16 | 177.4° | 179.5° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.2° |
| C12 | C11 | C10 | H14 | 177.3° | 179.9° |
| C11 | C12 | C13 | H17 | 179.7° | 179.7° |
| C12 | C13 | C14 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 3.0° | 0.5° |
| C12 | C13 | C14 | C6 | 174.8° | 179.1° |
| C13 | C12 | C11 | H15 | 177.4° | 179.6° |
| C13 | C14 | C9 | C6 | 177.8° | 179.6° |
| C13 | C14 | C6 | H1 | 80.7° | 82.0° |
| C14 | C13 | C12 | H16 | 179.7° | 179.7° |
| C9 | C14 | C6 | H1 | 101.5° | 97.6° |
| C14 | C9 | C10 | H14 | 179.9° | 179.2° |
| C9 | C14 | C13 | H17 | 177.0° | 179.6° |
| C14 | C6 | C7 | H11 | 179.7° | 179.6° |
| C14 | C6 | C7 | H10 | 60.8° | 59.2° |
| C6 | C14 | C13 | H17 | 5.1° | 0.8° |
| N1 | C15 | C1 | H19 | 120.0° | 119.8° |
| N1 | C15 | C1 | H18 | 120.0° | 119.8° |
| C15 | N1 | C4 | H9 | 177.3° | 65.9° |
| C15 | N1 | C4 | H8 | 63.2° | 173.8° |
| N1 | C15 | H19 | H18 | 120.0° | 120.3° |
| N1 | C15 | C1 | H | 58.4° | 65.3° |
| C1 | C15 | H19 | H18 | 120.0° | 120.4° |
| C15 | C1 | C2 | H5 | 178.4° | 58.9° |
| C15 | C1 | C2 | H4 | 61.7° | 178.8° |
| H9 | C4 | C3 | H7 | 54.1° | 54.8° |
| H9 | C4 | C3 | H6 | 65.7° | 174.9° |
| H8 | C4 | C3 | H7 | 173.6° | 65.5° |
| H8 | C4 | C3 | H6 | 53.8° | 54.5° |
| H1 | C6 | C7 | H11 | 58.7° | 59.5° |
| H1 | C6 | C7 | H10 | 177.6° | 179.8° |
| H11 | C7 | C8 | H13 | 69.1° | 72.9° |
| H11 | C7 | C8 | H12 | 50.8° | 48.2° |
| H10 | C7 | C8 | H13 | 172.0° | 166.8° |
| H10 | C7 | C8 | H12 | 68.1° | 72.2° |
| H14 | C10 | C11 | H15 | 2.7° | 0.0° |
| H17 | C13 | C12 | H16 | 0.3° | 0.4° |
| H19 | C15 | C1 | H | 61.7° | 54.5° |
| H18 | C15 | C1 | H | 178.4° | 174.9° |
| H7 | C3 | C2 | H5 | 55.5° | 61.3° |
| H7 | C3 | C2 | H4 | 175.4° | 58.7° |
| H6 | C3 | C2 | H5 | 64.3° | 178.6° |
| H6 | C3 | C2 | H4 | 55.6° | 61.5° |
| H5 | C2 | C1 | H | 60.3° | 178.6° |
| H4 | C2 | C1 | H | 179.8° | 61.6° |
| H16 | C12 | C11 | H15 | 2.6° | 0.5° |
