A1B3Q
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 | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C7 | S | sing | 1.83Å | 1.81Å | |
| S | C8 | sing | 1.77Å | 1.76Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C6 | sing | 1.51Å | 1.52Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 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 | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | 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 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.8° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 112.0° | 109.5° |
| C | C1 | C14 | 109.6° | 109.4° |
| C | C1 | H | 109.2° | 109.6° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C2 | C1 | C14 | 108.1° | 109.2° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C2 | C1 | H | 108.9° | 109.5° |
| C2 | C3 | C4 | 110.8° | 109.3° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C3 | C2 | H5 | 109.1° | 109.4° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C3 | C4 | N1 | 111.1° | 108.8° |
| C3 | C4 | H9 | 109.1° | 109.6° |
| C3 | C4 | H8 | 109.0° | 109.7° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | N1 | C5 | 125.3° | 120.6° |
| C4 | N1 | C14 | 114.3° | 118.8° |
| N1 | C4 | H9 | 109.0° | 109.6° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C5 | O1 | 121.6° | 120.0° |
| N1 | C5 | C6 | 118.6° | 120.0° |
| C5 | N1 | C14 | 120.4° | 120.6° |
| O1 | C5 | C6 | 119.8° | 120.0° |
| C5 | C6 | C7 | 111.9° | 109.2° |
| C5 | C6 | C13 | 106.0° | 109.3° |
| C5 | C6 | H1 | 111.2° | 109.3° |
| C6 | C7 | S | 111.2° | 101.1° |
| C7 | C6 | C13 | 105.1° | 110.5° |
| C7 | C6 | H1 | 111.0° | 109.3° |
| C6 | C7 | H11 | 109.0° | 111.1° |
| C6 | C7 | H10 | 109.0° | 111.1° |
| C7 | S | C8 | 91.1° | 96.6° |
| S | C7 | H11 | 109.0° | 111.1° |
| S | C7 | H10 | 109.0° | 111.1° |
| S | C8 | C9 | 125.1° | 130.6° |
| S | C8 | C13 | 113.9° | 108.2° |
| C8 | C9 | C10 | 119.3° | 120.2° |
| C9 | C8 | C13 | 120.9° | 121.1° |
| C8 | C9 | H12 | 120.4° | 119.9° |
| C9 | C10 | C11 | 120.4° | 119.3° |
| C9 | C10 | H13 | 119.8° | 120.3° |
| C10 | C9 | H12 | 120.4° | 119.9° |
| C10 | C11 | C12 | 120.2° | 120.5° |
| C11 | C10 | H13 | 119.8° | 120.4° |
| C10 | C11 | H14 | 119.9° | 119.8° |
| C11 | C12 | C13 | 120.5° | 121.0° |
| C11 | C12 | H15 | 119.8° | 119.5° |
| C12 | C11 | H14 | 119.9° | 119.7° |
| C12 | C13 | C8 | 118.8° | 117.8° |
| C12 | C13 | C6 | 126.0° | 126.8° |
| C13 | C12 | H15 | 119.8° | 119.5° |
| C8 | C13 | C6 | 115.1° | 115.4° |
| C13 | C6 | H1 | 111.4° | 109.2° |
| N1 | C14 | C1 | 109.9° | 108.6° |
| N1 | C14 | H17 | 109.4° | 109.6° |
| N1 | C14 | H16 | 109.4° | 109.5° |
| C1 | C14 | H17 | 109.4° | 109.7° |
| C1 | C14 | H16 | 109.4° | 109.9° |
| C14 | C1 | H | 109.0° | 109.7° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H11 | C7 | H10 | 109.5° | 111.0° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| H17 | C14 | H16 | 109.5° | 109.6° |
| 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 | 177.6° | 180.0° |
| N | C | C1 | C2 | 114.7° | 60.0° |
| N | C | C1 | C14 | 125.4° | 179.7° |
| N | C | C1 | H | 6.0° | 60.1° |
| C | N | H3 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 67.6° | 120.0° |
| O | C | C1 | C14 | 52.3° | 0.3° |
| O | C | C1 | H | 171.7° | 119.9° |
| O | C | N | H3 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 120.9° | 119.8° |
| C | C1 | C2 | H | 120.8° | 120.1° |
| C | C1 | C2 | C3 | 179.0° | 178.7° |
| C | C1 | C14 | N1 | 178.6° | 174.7° |
| C | C1 | C14 | H | 119.4° | 120.2° |
| C | C1 | C2 | H5 | 60.8° | 61.3° |
| C | C1 | C2 | H4 | 58.8° | 58.6° |
| C | C1 | C14 | H17 | 58.5° | 65.6° |
| C | C1 | C14 | H16 | 61.4° | 54.9° |
| C1 | C | N | H3 | 177.7° | 0.0° |
| C1 | C | N | H2 | 2.3° | 179.9° |
| C1 | C2 | C3 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.1° |
| C1 | C2 | C3 | C4 | 54.9° | 61.3° |
| C2 | C1 | C14 | N1 | 59.1° | 54.8° |
| C2 | C1 | C14 | H | 118.3° | 120.0° |
| C1 | C2 | C3 | H7 | 65.3° | 178.7° |
| C1 | C2 | C3 | H6 | 175.1° | 58.6° |
| C1 | C2 | H5 | H4 | 119.4° | 120.0° |
| C2 | C1 | C14 | H17 | 179.2° | 174.6° |
| C2 | C1 | C14 | H16 | 60.9° | 64.9° |
| C2 | C3 | C4 | H7 | 120.2° | 120.0° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 51.5° | 54.6° |
| C3 | C2 | C1 | C14 | 58.2° | 61.5° |
| C2 | C3 | C4 | H9 | 171.8° | 65.2° |
| C2 | C3 | C4 | H8 | 68.7° | 174.5° |
| C2 | C3 | H7 | H6 | 119.4° | 120.1° |
| C3 | C2 | H5 | H4 | 119.3° | 120.0° |
| C3 | C2 | C1 | H | 60.1° | 58.6° |
| C3 | C4 | N1 | H9 | 120.3° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 123.9° | 126.4° |
| C3 | C4 | N1 | C14 | 55.1° | 53.8° |
| C3 | C4 | H9 | H8 | 119.2° | 120.4° |
| C4 | C3 | H7 | H6 | 119.4° | 120.1° |
| C4 | C3 | C2 | H5 | 175.1° | 58.7° |
| C4 | C3 | C2 | H4 | 65.4° | 178.6° |
| C4 | N1 | C5 | C14 | 178.9° | 179.8° |
| C4 | N1 | C5 | O1 | 174.6° | 180.0° |
| C4 | N1 | C5 | C6 | 7.0° | 0.0° |
| C4 | N1 | C14 | C1 | 59.4° | 53.9° |
| N1 | C4 | H9 | H8 | 119.2° | 120.3° |
| N1 | C4 | C3 | H7 | 68.6° | 174.5° |
| N1 | C4 | C3 | H6 | 171.7° | 65.4° |
| C4 | N1 | C14 | H17 | 179.4° | 173.6° |
| C4 | N1 | C14 | H16 | 60.7° | 66.1° |
| N1 | C5 | O1 | C6 | 178.3° | 180.0° |
| N1 | C5 | C6 | C7 | 128.0° | 61.4° |
| N1 | C5 | C6 | C13 | 117.9° | 177.5° |
| C5 | N1 | C14 | C1 | 119.7° | 126.3° |
| C5 | N1 | C4 | H9 | 3.6° | 113.8° |
| C5 | N1 | C4 | H8 | 115.9° | 6.4° |
| N1 | C5 | C6 | H1 | 3.2° | 58.1° |
| C5 | N1 | C14 | H17 | 0.3° | 6.6° |
| C5 | N1 | C14 | H16 | 120.2° | 113.7° |
| O1 | C5 | C6 | C7 | 53.6° | 118.6° |
| O1 | C5 | C6 | C13 | 60.4° | 2.5° |
| O1 | C5 | N1 | C14 | 6.4° | 0.2° |
| O1 | C5 | C6 | H1 | 178.4° | 121.9° |
| C5 | C6 | C7 | C13 | 114.6° | 120.3° |
| C5 | C6 | C7 | H1 | 124.9° | 119.5° |
| C5 | C6 | C7 | S | 134.3° | 91.9° |
| C5 | C6 | C13 | C12 | 48.8° | 80.2° |
| C5 | C6 | C13 | C8 | 134.8° | 99.5° |
| C5 | C6 | C13 | H1 | 121.1° | 119.5° |
| C6 | C5 | N1 | C14 | 171.9° | 179.8° |
| C5 | C6 | C7 | H11 | 105.5° | 150.1° |
| C5 | C6 | C7 | H10 | 14.1° | 26.0° |
| C6 | C7 | S | H11 | 120.2° | 117.9° |
| C6 | C7 | S | H10 | 120.2° | 118.0° |
| C6 | C7 | S | C8 | 15.2° | 24.8° |
| C7 | C6 | C13 | C12 | 167.4° | 159.5° |
| C7 | C6 | C13 | C8 | 16.1° | 20.7° |
| C7 | C6 | C13 | H1 | 120.3° | 120.2° |
| C6 | C7 | H11 | H10 | 119.2° | 124.2° |
| C7 | S | C8 | C9 | 170.0° | 164.5° |
| C7 | S | C8 | C13 | 5.8° | 15.1° |
| S | C7 | C6 | C13 | 19.7° | 28.4° |
| S | C7 | C6 | H1 | 100.8° | 148.6° |
| S | C7 | H11 | H10 | 119.2° | 124.2° |
| S | C8 | C9 | C13 | 175.5° | 179.6° |
| S | C8 | C9 | C10 | 176.6° | 179.3° |
| S | C8 | C13 | C12 | 177.7° | 179.4° |
| S | C8 | C13 | C6 | 5.6° | 0.9° |
| C8 | S | C7 | H11 | 135.5° | 93.1° |
| C8 | S | C7 | H10 | 105.0° | 142.8° |
| S | C8 | C9 | H12 | 3.4° | 0.6° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C13 | C12 | 1.7° | 0.3° |
| C9 | C8 | C13 | C6 | 178.4° | 179.5° |
| C8 | C9 | C10 | H13 | 179.5° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.5° | 0.1° |
| C10 | C9 | C8 | C13 | 1.1° | 0.3° |
| C9 | C10 | C11 | H14 | 178.5° | 179.8° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C10 | C11 | C12 | H15 | 179.1° | 180.0° |
| C11 | C10 | C9 | H12 | 179.5° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.7° | 0.2° |
| C11 | C12 | C13 | C6 | 177.0° | 179.6° |
| C12 | C11 | C10 | H13 | 178.5° | 179.8° |
| C12 | C13 | C8 | C6 | 176.7° | 179.8° |
| C12 | C13 | C6 | H1 | 72.3° | 39.3° |
| C13 | C12 | C11 | H14 | 179.1° | 179.9° |
| C8 | C13 | C6 | H1 | 104.1° | 141.0° |
| C8 | C13 | C12 | H15 | 179.3° | 179.8° |
| C13 | C8 | C9 | H12 | 178.9° | 179.8° |
| C13 | C6 | C7 | H11 | 140.0° | 89.6° |
| C13 | C6 | C7 | H10 | 100.5° | 146.3° |
| C6 | C13 | C12 | H15 | 3.0° | 0.5° |
| N1 | C14 | C1 | H17 | 120.0° | 119.7° |
| N1 | C14 | C1 | H16 | 120.0° | 119.8° |
| C14 | N1 | C4 | H9 | 175.4° | 66.0° |
| C14 | N1 | C4 | H8 | 65.1° | 173.8° |
| N1 | C14 | H17 | H16 | 119.8° | 120.2° |
| N1 | C14 | C1 | H | 59.1° | 65.1° |
| C14 | C1 | C2 | H5 | 178.4° | 58.5° |
| C14 | C1 | C2 | H4 | 62.1° | 178.4° |
| C1 | C14 | H17 | H16 | 119.8° | 120.7° |
| H9 | C4 | C3 | H7 | 51.6° | 54.8° |
| H9 | C4 | C3 | H6 | 68.0° | 174.8° |
| H8 | C4 | C3 | H7 | 171.1° | 65.6° |
| H8 | C4 | C3 | H6 | 51.5° | 54.5° |
| H1 | C6 | C7 | H11 | 19.4° | 30.6° |
| H1 | C6 | C7 | H10 | 138.9° | 93.5° |
| H13 | C10 | C11 | H14 | 1.5° | 0.3° |
| H13 | C10 | C9 | H12 | 0.5° | 0.1° |
| H7 | C3 | C2 | H5 | 54.9° | 61.3° |
| H7 | C3 | C2 | H4 | 174.4° | 58.6° |
| H6 | C3 | C2 | H5 | 64.7° | 178.6° |
| H6 | C3 | C2 | H4 | 54.8° | 61.4° |
| H5 | C2 | C1 | H | 60.1° | 178.6° |
| H4 | C2 | C1 | H | 179.6° | 61.5° |
| H17 | C14 | C1 | H | 60.9° | 54.6° |
| H16 | C14 | C1 | H | 179.1° | 175.1° |
| H15 | C12 | C11 | H14 | 0.9° | 0.1° |
