A1B3M
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 | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C8 | S | sing | 1.83Å | 1.71Å | |
| S | C9 | sing | 1.84Å | 1.80Å | |
| C9 | C6 | sing | 1.55Å | 1.57Å | |
| C10 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C10 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | 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 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | 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 | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.0° | 120.0° |
| N | C | C1 | 114.7° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| O | C | C1 | 122.3° | 120.0° |
| C | C1 | C2 | 112.0° | 109.5° |
| C | C1 | C10 | 110.7° | 109.7° |
| C | C1 | H | 107.8° | 109.5° |
| C1 | C2 | C3 | 109.9° | 109.7° |
| C2 | C1 | C10 | 111.0° | 109.3° |
| C1 | C2 | H5 | 109.3° | 109.1° |
| C1 | C2 | H4 | 109.4° | 109.6° |
| C2 | C1 | H | 107.6° | 109.5° |
| C2 | C3 | C4 | 110.6° | 109.3° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C3 | C2 | H5 | 109.4° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.5° |
| C3 | C4 | N1 | 111.0° | 108.8° |
| C3 | C4 | H8 | 109.1° | 109.6° |
| C3 | C4 | H9 | 109.1° | 109.7° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | N1 | C5 | 121.1° | 120.7° |
| C4 | N1 | C10 | 113.2° | 118.7° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C4 | H9 | 109.1° | 109.6° |
| N1 | C5 | O1 | 121.7° | 120.0° |
| N1 | C5 | C6 | 117.7° | 120.0° |
| C5 | N1 | C10 | 125.7° | 120.6° |
| O1 | C5 | C6 | 120.6° | 120.0° |
| C5 | C6 | C7 | 114.8° | 109.6° |
| C5 | C6 | C9 | 111.1° | 109.6° |
| C5 | C6 | H1 | 109.2° | 109.6° |
| C6 | C7 | C8 | 107.8° | 112.5° |
| C7 | C6 | C9 | 104.3° | 109.0° |
| C7 | C6 | H1 | 108.7° | 109.6° |
| C6 | C7 | H11 | 109.9° | 108.9° |
| C6 | C7 | H10 | 109.9° | 108.9° |
| C7 | C8 | S | 107.3° | 105.0° |
| C8 | C7 | H11 | 109.9° | 108.9° |
| C8 | C7 | H10 | 109.9° | 108.9° |
| C7 | C8 | H13 | 110.0° | 110.3° |
| C7 | C8 | H12 | 110.0° | 110.4° |
| C8 | S | C9 | 96.5° | 95.9° |
| S | C8 | H13 | 110.0° | 110.3° |
| S | C8 | H12 | 110.0° | 110.3° |
| S | C9 | C6 | 107.7° | 100.9° |
| S | C9 | H15 | 109.9° | 111.1° |
| S | C9 | H14 | 109.9° | 111.1° |
| C9 | C6 | H1 | 108.4° | 109.4° |
| C6 | C9 | H15 | 109.9° | 111.1° |
| C6 | C9 | H14 | 109.9° | 111.1° |
| N1 | C10 | C1 | 110.1° | 108.7° |
| N1 | C10 | H17 | 109.3° | 109.6° |
| N1 | C10 | H16 | 109.3° | 109.6° |
| C1 | C10 | H17 | 109.3° | 109.6° |
| C1 | C10 | H16 | 109.3° | 109.7° |
| C10 | C1 | H | 107.6° | 109.3° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H11 | C7 | H10 | 109.5° | 108.7° |
| H13 | C8 | H12 | 109.5° | 110.4° |
| H17 | C10 | H16 | 109.4° | 109.6° |
| H15 | C9 | H14 | 109.5° | 111.0° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H2 | N | H3 | 120.0° | 120.0° |
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 | 117.7° | 60.0° |
| N | C | C1 | C10 | 117.9° | 179.9° |
| N | C | C1 | H | 0.4° | 60.1° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| O | C | C1 | C2 | 63.1° | 120.0° |
| O | C | C1 | C10 | 61.3° | 0.1° |
| O | C | C1 | H | 178.7° | 119.9° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.0° |
| C | C1 | C2 | C10 | 124.2° | 120.2° |
| C | C1 | C2 | H | 118.3° | 120.1° |
| C | C1 | C2 | C3 | 178.5° | 178.7° |
| C | C1 | C10 | N1 | 179.9° | 174.6° |
| C | C1 | C10 | H | 117.6° | 120.1° |
| C | C1 | C10 | H17 | 60.0° | 65.6° |
| C | C1 | C10 | H16 | 59.8° | 54.7° |
| C | C1 | C2 | H5 | 61.4° | 61.4° |
| C | C1 | C2 | H4 | 58.5° | 58.5° |
| C1 | C | N | H2 | 179.1° | 0.1° |
| C1 | C | N | H3 | 0.9° | 180.0° |
| C1 | C2 | C3 | H5 | 120.0° | 119.7° |
| C1 | C2 | C3 | H4 | 120.1° | 120.3° |
| C1 | C2 | C3 | C4 | 54.8° | 61.1° |
| C2 | C1 | C10 | N1 | 54.9° | 54.5° |
| C2 | C1 | C10 | H | 117.5° | 119.8° |
| C2 | C1 | C10 | H17 | 175.0° | 174.3° |
| C2 | C1 | C10 | H16 | 65.2° | 65.4° |
| C1 | C2 | C3 | H7 | 65.3° | 178.9° |
| C1 | C2 | C3 | H6 | 175.0° | 58.9° |
| C1 | C2 | H5 | H4 | 119.8° | 119.9° |
| C2 | C3 | C4 | H7 | 120.2° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 56.6° | 54.7° |
| C3 | C2 | C1 | C10 | 54.3° | 61.1° |
| C2 | C3 | C4 | H8 | 176.8° | 65.2° |
| C2 | C3 | C4 | H9 | 63.7° | 174.5° |
| C2 | C3 | H7 | H6 | 119.5° | 120.0° |
| C3 | C2 | H5 | H4 | 119.8° | 120.0° |
| C3 | C2 | C1 | H | 63.2° | 58.6° |
| C3 | C4 | N1 | H8 | 120.2° | 119.8° |
| C3 | C4 | N1 | H9 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 122.2° | 126.4° |
| C3 | C4 | N1 | C10 | 58.7° | 53.9° |
| C3 | C4 | H8 | H9 | 119.3° | 120.4° |
| C4 | C3 | H7 | H6 | 119.5° | 120.1° |
| C4 | C3 | C2 | H5 | 174.9° | 58.6° |
| C4 | C3 | C2 | H4 | 65.2° | 178.7° |
| C4 | N1 | C5 | C10 | 179.0° | 179.6° |
| C4 | N1 | C5 | O1 | 177.8° | 175.0° |
| C4 | N1 | C5 | C6 | 0.8° | 5.0° |
| C4 | N1 | C10 | C1 | 57.4° | 53.9° |
| N1 | C4 | H8 | H9 | 119.3° | 120.3° |
| C4 | N1 | C10 | H17 | 177.5° | 173.7° |
| C4 | N1 | C10 | H16 | 62.7° | 66.0° |
| N1 | C4 | C3 | H7 | 63.6° | 174.6° |
| N1 | C4 | C3 | H6 | 176.8° | 65.3° |
| N1 | C5 | O1 | C6 | 177.0° | 180.0° |
| N1 | C5 | C6 | C7 | 82.6° | 154.8° |
| N1 | C5 | C6 | C9 | 159.4° | 85.7° |
| C5 | N1 | C10 | C1 | 123.5° | 126.4° |
| C5 | N1 | C4 | H8 | 2.0° | 113.8° |
| C5 | N1 | C4 | H9 | 117.5° | 6.5° |
| N1 | C5 | C6 | H1 | 39.8° | 34.4° |
| C5 | N1 | C10 | H17 | 3.4° | 6.7° |
| C5 | N1 | C10 | H16 | 116.3° | 113.6° |
| O1 | C5 | C6 | C7 | 100.4° | 25.2° |
| O1 | C5 | C6 | C9 | 17.7° | 94.3° |
| O1 | C5 | N1 | C10 | 1.1° | 4.6° |
| O1 | C5 | C6 | H1 | 137.3° | 145.5° |
| C5 | C6 | C7 | C9 | 121.8° | 119.9° |
| C5 | C6 | C7 | H1 | 122.7° | 120.3° |
| C5 | C6 | C7 | C8 | 80.6° | 150.1° |
| C5 | C6 | C9 | S | 98.8° | 161.4° |
| C5 | C6 | C9 | H1 | 120.0° | 120.2° |
| C6 | C5 | N1 | C10 | 178.2° | 175.4° |
| C5 | C6 | C7 | H11 | 39.2° | 29.2° |
| C5 | C6 | C7 | H10 | 159.7° | 89.2° |
| C5 | C6 | C9 | H15 | 20.9° | 80.7° |
| C5 | C6 | C9 | H14 | 141.5° | 43.4° |
| C6 | C7 | C8 | H11 | 119.8° | 120.8° |
| C6 | C7 | C8 | H10 | 119.7° | 120.8° |
| C6 | C7 | C8 | S | 39.9° | 2.9° |
| C7 | C6 | C9 | S | 25.4° | 41.4° |
| C7 | C6 | C9 | H1 | 115.7° | 119.8° |
| C6 | C7 | H11 | H10 | 120.7° | 118.5° |
| C6 | C7 | C8 | H13 | 79.7° | 121.7° |
| C6 | C7 | C8 | H12 | 159.6° | 116.0° |
| C7 | C6 | C9 | H15 | 145.1° | 159.3° |
| C7 | C6 | C9 | H14 | 94.3° | 76.5° |
| C7 | C8 | S | H13 | 119.6° | 118.8° |
| C7 | C8 | S | H12 | 119.6° | 118.9° |
| C7 | C8 | S | C9 | 21.0° | 19.7° |
| C8 | C7 | C6 | C9 | 41.2° | 30.1° |
| C8 | C7 | C6 | H1 | 156.8° | 89.6° |
| C8 | C7 | H11 | H10 | 120.8° | 118.5° |
| C7 | C8 | H13 | H12 | 121.0° | 122.3° |
| C8 | S | C9 | C6 | 3.1° | 35.3° |
| S | C8 | C7 | H11 | 159.7° | 117.9° |
| S | C8 | C7 | H10 | 79.8° | 123.6° |
| S | C8 | H13 | H12 | 121.1° | 122.2° |
| C8 | S | C9 | H15 | 122.8° | 153.2° |
| C8 | S | C9 | H14 | 116.6° | 82.6° |
| S | C9 | C6 | H15 | 119.7° | 117.9° |
| S | C9 | C6 | H14 | 119.7° | 117.9° |
| S | C9 | C6 | H1 | 141.1° | 78.4° |
| C9 | S | C8 | H13 | 98.6° | 99.1° |
| C9 | S | C8 | H12 | 140.6° | 138.6° |
| S | C9 | H15 | H14 | 120.8° | 124.2° |
| C9 | C6 | C7 | H11 | 161.0° | 90.7° |
| C9 | C6 | C7 | H10 | 78.5° | 150.9° |
| C6 | C9 | H15 | H14 | 120.8° | 124.2° |
| N1 | C10 | C1 | H17 | 120.1° | 119.8° |
| N1 | C10 | C1 | H16 | 120.1° | 119.9° |
| C10 | N1 | C4 | H8 | 178.9° | 65.9° |
| C10 | N1 | C4 | H9 | 61.6° | 173.9° |
| N1 | C10 | H17 | H16 | 119.7° | 120.3° |
| N1 | C10 | C1 | H | 62.5° | 65.3° |
| C1 | C10 | H17 | H16 | 119.7° | 120.4° |
| C10 | C1 | C2 | H5 | 174.4° | 58.8° |
| C10 | C1 | C2 | H4 | 65.7° | 178.7° |
| H8 | C4 | C3 | H7 | 56.6° | 54.8° |
| H8 | C4 | C3 | H6 | 63.0° | 174.9° |
| H9 | C4 | C3 | H7 | 176.2° | 65.6° |
| H9 | C4 | C3 | H6 | 56.5° | 54.5° |
| H1 | C6 | C7 | H11 | 83.5° | 149.5° |
| H1 | C6 | C7 | H10 | 37.0° | 31.1° |
| H1 | C6 | C9 | H15 | 99.1° | 39.5° |
| H1 | C6 | C9 | H14 | 21.4° | 163.7° |
| H11 | C7 | C8 | H13 | 40.0° | 0.9° |
| H11 | C7 | C8 | H12 | 80.7° | 123.2° |
| H10 | C7 | C8 | H13 | 160.5° | 117.5° |
| H10 | C7 | C8 | H12 | 39.9° | 4.7° |
| H17 | C10 | C1 | H | 57.6° | 54.5° |
| H16 | C10 | C1 | H | 177.3° | 174.8° |
| H7 | C3 | C2 | H5 | 54.7° | 61.4° |
| H7 | C3 | C2 | H4 | 174.6° | 58.7° |
| H6 | C3 | C2 | H5 | 65.0° | 178.6° |
| H6 | C3 | C2 | H4 | 54.9° | 61.4° |
| H5 | C2 | C1 | H | 56.9° | 178.5° |
| H4 | C2 | C1 | H | 176.8° | 61.6° |
