A1B2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| 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 | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | S | sing | 1.82Å | 1.81Å | |
| S | C9 | sing | 1.82Å | 1.81Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C6 | sing | 1.53Å | 1.54Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C11 | sing | 1.54Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | 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 | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.1° | 120.0° |
| N | C | C1 | 115.9° | 120.0° |
| C | N | H1 | 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 | C11 | 113.8° | 109.4° |
| C | C1 | H | 107.4° | 109.5° |
| C1 | C2 | C3 | 110.1° | 109.5° |
| C2 | C1 | C11 | 109.1° | 109.2° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H3 | 109.3° | 109.4° |
| C2 | C1 | H | 107.1° | 109.5° |
| C2 | C3 | C4 | 110.3° | 109.3° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.4° |
| C3 | C2 | H3 | 109.3° | 109.5° |
| C3 | C4 | N1 | 111.0° | 108.8° |
| C3 | C4 | H8 | 109.1° | 109.6° |
| C3 | C4 | H7 | 109.1° | 109.7° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C4 | C3 | H5 | 109.3° | 109.5° |
| C4 | N1 | C5 | 124.2° | 120.6° |
| C4 | N1 | C11 | 114.0° | 118.7° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C4 | H7 | 109.1° | 109.6° |
| N1 | C5 | O1 | 120.7° | 120.0° |
| N1 | C5 | C6 | 118.8° | 120.0° |
| C5 | N1 | C11 | 121.7° | 120.6° |
| O1 | C5 | C6 | 120.2° | 120.0° |
| C5 | C6 | C7 | 110.6° | 109.2° |
| C5 | C6 | C10 | 110.6° | 109.2° |
| C5 | C6 | H9 | 108.7° | 109.2° |
| C6 | C7 | C8 | 114.0° | 110.0° |
| C7 | C6 | C10 | 109.6° | 110.7° |
| C7 | C6 | H9 | 108.7° | 109.2° |
| C6 | C7 | H10 | 108.3° | 109.4° |
| C6 | C7 | H11 | 108.3° | 109.4° |
| C7 | C8 | S | 112.4° | 108.9° |
| C8 | C7 | H10 | 108.3° | 109.4° |
| C8 | C7 | H11 | 108.3° | 109.4° |
| C7 | C8 | H13 | 108.7° | 109.6° |
| C7 | C8 | H12 | 108.7° | 109.6° |
| C8 | S | C9 | 97.0° | 102.2° |
| S | C8 | H13 | 108.7° | 109.6° |
| S | C8 | H12 | 108.7° | 109.6° |
| S | C9 | C10 | 112.5° | 108.8° |
| S | C9 | H15 | 108.7° | 109.6° |
| S | C9 | H14 | 108.7° | 109.7° |
| C9 | C10 | C6 | 112.4° | 110.0° |
| C9 | C10 | H17 | 108.8° | 109.4° |
| C9 | C10 | H16 | 108.7° | 109.3° |
| C10 | C9 | H15 | 108.7° | 109.6° |
| C10 | C9 | H14 | 108.7° | 109.6° |
| C10 | C6 | H9 | 108.7° | 109.2° |
| C6 | C10 | H17 | 108.7° | 109.4° |
| C6 | C10 | H16 | 108.8° | 109.4° |
| N1 | C11 | C1 | 110.3° | 108.6° |
| N1 | C11 | H19 | 109.3° | 109.6° |
| N1 | C11 | H18 | 109.2° | 109.6° |
| C1 | C11 | H19 | 109.3° | 109.7° |
| C1 | C11 | H18 | 109.3° | 109.9° |
| C11 | C1 | H | 107.2° | 109.6° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.5° | 109.3° |
| H13 | C8 | H12 | 109.5° | 109.7° |
| H17 | C10 | H16 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H19 | C11 | H18 | 109.5° | 109.6° |
| H1 | N | H2 | 120.0° | 120.0° |
| H15 | C9 | H14 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.1° | 180.0° |
| N | C | C1 | C2 | 101.5° | 60.0° |
| N | C | C1 | C11 | 134.2° | 179.7° |
| N | C | C1 | H | 15.8° | 60.1° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 77.6° | 120.0° |
| O | C | C1 | C11 | 46.6° | 0.3° |
| O | C | C1 | H | 165.1° | 119.9° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C11 | 126.8° | 119.8° |
| C | C1 | C2 | H | 117.5° | 120.1° |
| C | C1 | C2 | C3 | 175.5° | 178.7° |
| C | C1 | C11 | N1 | 177.3° | 174.7° |
| C | C1 | C11 | H | 118.5° | 120.1° |
| C | C1 | C2 | H4 | 55.4° | 61.3° |
| C | C1 | C2 | H3 | 64.4° | 58.7° |
| C | C1 | C11 | H19 | 57.1° | 65.6° |
| C | C1 | C11 | H18 | 62.6° | 54.9° |
| C1 | C | N | H1 | 179.1° | 0.0° |
| C1 | C | N | H2 | 0.9° | 180.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | H3 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 56.8° | 61.3° |
| C2 | C1 | C11 | N1 | 56.9° | 54.9° |
| C2 | C1 | C11 | H | 115.7° | 120.0° |
| C1 | C2 | C3 | H6 | 63.3° | 178.7° |
| C1 | C2 | C3 | H5 | 176.9° | 58.6° |
| C1 | C2 | H4 | H3 | 119.7° | 120.0° |
| C2 | C1 | C11 | H19 | 177.1° | 174.6° |
| C2 | C1 | C11 | H18 | 63.2° | 64.9° |
| C2 | C3 | C4 | H6 | 120.1° | 119.9° |
| C2 | C3 | C4 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | N1 | 54.7° | 54.6° |
| C3 | C2 | C1 | C11 | 57.7° | 61.5° |
| C2 | C3 | C4 | H8 | 174.9° | 65.2° |
| C2 | C3 | C4 | H7 | 65.5° | 174.5° |
| C2 | C3 | H6 | H5 | 119.7° | 120.1° |
| C3 | C2 | H4 | H3 | 119.7° | 120.0° |
| C3 | C2 | C1 | H | 58.0° | 58.6° |
| C3 | C4 | N1 | H8 | 120.2° | 119.8° |
| C3 | C4 | N1 | H7 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 126.6° | 126.4° |
| C3 | C4 | N1 | C11 | 56.0° | 53.8° |
| C3 | C4 | H8 | H7 | 119.3° | 120.4° |
| C4 | C3 | H6 | H5 | 119.6° | 120.1° |
| C4 | C3 | C2 | H4 | 176.9° | 58.7° |
| C4 | C3 | C2 | H3 | 63.3° | 178.7° |
| C4 | N1 | C5 | C11 | 177.3° | 179.8° |
| C4 | N1 | C5 | O1 | 176.4° | 174.9° |
| C4 | N1 | C5 | C6 | 9.5° | 5.1° |
| C4 | N1 | C11 | C1 | 57.3° | 53.9° |
| N1 | C4 | H8 | H7 | 119.3° | 120.3° |
| N1 | C4 | C3 | H6 | 65.4° | 174.6° |
| N1 | C4 | C3 | H5 | 174.9° | 65.4° |
| C4 | N1 | C11 | H19 | 177.4° | 173.6° |
| C4 | N1 | C11 | H18 | 62.9° | 66.1° |
| N1 | C5 | O1 | C6 | 174.0° | 180.0° |
| N1 | C5 | C6 | C7 | 155.7° | 154.6° |
| N1 | C5 | C6 | C10 | 82.8° | 84.2° |
| C5 | N1 | C11 | C1 | 125.2° | 126.3° |
| C5 | N1 | C4 | H8 | 6.4° | 113.8° |
| C5 | N1 | C4 | H7 | 113.2° | 6.4° |
| N1 | C5 | C6 | H9 | 36.4° | 35.1° |
| C5 | N1 | C11 | H19 | 5.1° | 6.6° |
| C5 | N1 | C11 | H18 | 114.7° | 113.7° |
| O1 | C5 | C6 | C7 | 30.2° | 25.5° |
| O1 | C5 | C6 | C10 | 91.3° | 95.8° |
| O1 | C5 | N1 | C11 | 6.3° | 4.9° |
| O1 | C5 | C6 | H9 | 149.5° | 144.9° |
| C5 | C6 | C7 | C10 | 122.1° | 120.3° |
| C5 | C6 | C7 | H9 | 119.2° | 119.4° |
| C5 | C6 | C7 | C8 | 177.3° | 169.0° |
| C5 | C6 | C10 | C9 | 176.4° | 169.0° |
| C5 | C6 | C10 | H9 | 119.2° | 119.4° |
| C6 | C5 | N1 | C11 | 167.8° | 175.1° |
| C5 | C6 | C7 | H10 | 62.0° | 70.8° |
| C5 | C6 | C7 | H11 | 56.6° | 48.9° |
| C5 | C6 | C10 | H17 | 63.2° | 48.8° |
| C5 | C6 | C10 | H16 | 56.0° | 71.0° |
| C6 | C7 | C8 | H10 | 120.6° | 120.2° |
| C6 | C7 | C8 | H11 | 120.7° | 120.1° |
| C6 | C7 | C8 | S | 61.9° | 63.1° |
| C7 | C6 | C10 | C9 | 61.5° | 70.7° |
| C7 | C6 | C10 | H9 | 118.7° | 120.3° |
| C6 | C7 | H10 | H11 | 117.9° | 119.7° |
| C6 | C7 | C8 | H13 | 177.7° | 177.1° |
| C6 | C7 | C8 | H12 | 58.6° | 56.8° |
| C7 | C6 | C10 | H17 | 58.9° | 169.1° |
| C7 | C6 | C10 | H16 | 178.1° | 49.4° |
| C7 | C8 | S | H13 | 120.4° | 119.8° |
| C7 | C8 | S | H12 | 120.5° | 119.8° |
| C7 | C8 | S | C9 | 54.1° | 53.3° |
| C8 | C7 | C6 | C10 | 60.6° | 70.7° |
| C8 | C7 | C6 | H9 | 58.1° | 49.6° |
| C8 | C7 | H10 | H11 | 118.0° | 119.7° |
| C7 | C8 | H13 | H12 | 118.7° | 120.3° |
| C8 | S | C9 | C10 | 56.0° | 53.2° |
| S | C8 | C7 | H10 | 58.8° | 57.1° |
| S | C8 | C7 | H11 | 177.4° | 176.8° |
| S | C8 | H13 | H12 | 118.7° | 120.3° |
| C8 | S | C9 | H15 | 176.4° | 66.5° |
| C8 | S | C9 | H14 | 64.5° | 173.2° |
| S | C9 | C10 | H15 | 120.5° | 119.8° |
| S | C9 | C10 | H14 | 120.5° | 120.0° |
| S | C9 | C10 | C6 | 64.8° | 63.0° |
| C9 | S | C8 | H13 | 174.5° | 173.1° |
| C9 | S | C8 | H12 | 66.4° | 66.6° |
| S | C9 | C10 | H17 | 55.6° | 176.8° |
| S | C9 | C10 | H16 | 174.8° | 57.1° |
| S | C9 | H15 | H14 | 118.6° | 120.3° |
| C9 | C10 | C6 | H17 | 120.4° | 120.2° |
| C9 | C10 | C6 | H16 | 120.4° | 120.0° |
| C9 | C10 | C6 | H9 | 57.2° | 49.6° |
| C9 | C10 | H17 | H16 | 118.7° | 119.7° |
| C10 | C9 | H15 | H14 | 118.6° | 120.3° |
| C10 | C6 | C7 | H10 | 60.1° | 49.5° |
| C10 | C6 | C7 | H11 | 178.7° | 169.2° |
| C6 | C10 | H17 | H16 | 118.7° | 119.8° |
| C6 | C10 | C9 | H15 | 174.8° | 56.8° |
| C6 | C10 | C9 | H14 | 55.7° | 177.0° |
| N1 | C11 | C1 | H19 | 120.1° | 119.7° |
| N1 | C11 | C1 | H18 | 120.1° | 119.8° |
| C11 | N1 | C4 | H8 | 176.2° | 66.0° |
| C11 | N1 | C4 | H7 | 64.2° | 173.8° |
| N1 | C11 | H19 | H18 | 119.6° | 120.2° |
| N1 | C11 | C1 | H | 58.7° | 65.2° |
| C11 | C1 | C2 | H4 | 177.8° | 58.5° |
| C11 | C1 | C2 | H3 | 62.4° | 178.5° |
| C1 | C11 | H19 | H18 | 119.6° | 120.7° |
| H8 | C4 | C3 | H6 | 54.8° | 54.7° |
| H8 | C4 | C3 | H5 | 64.9° | 174.8° |
| H7 | C4 | C3 | H6 | 174.4° | 65.6° |
| H7 | C4 | C3 | H5 | 54.7° | 54.5° |
| H9 | C6 | C7 | H10 | 178.7° | 169.8° |
| H9 | C6 | C7 | H11 | 62.6° | 70.5° |
| H9 | C6 | C10 | H17 | 177.6° | 70.6° |
| H9 | C6 | C10 | H16 | 63.2° | 169.7° |
| H10 | C7 | C8 | H13 | 61.7° | 62.7° |
| H10 | C7 | C8 | H12 | 179.2° | 177.0° |
| H11 | C7 | C8 | H13 | 57.0° | 57.0° |
| H11 | C7 | C8 | H12 | 62.1° | 63.4° |
| H17 | C10 | C9 | H15 | 64.8° | 63.4° |
| H17 | C10 | C9 | H14 | 176.1° | 56.8° |
| H16 | C10 | C9 | H15 | 54.3° | 176.9° |
| H16 | C10 | C9 | H14 | 64.7° | 62.8° |
| H6 | C3 | C2 | H4 | 56.8° | 61.3° |
| H6 | C3 | C2 | H3 | 176.5° | 58.7° |
| H5 | C3 | C2 | H4 | 63.0° | 178.6° |
| H5 | C3 | C2 | H3 | 56.8° | 61.3° |
| H4 | C2 | C1 | H | 62.1° | 178.6° |
| H3 | C2 | C1 | H | 178.2° | 61.4° |
| H19 | C11 | C1 | H | 61.4° | 54.6° |
| H18 | C11 | C1 | H | 178.9° | 175.1° |
