A1B2W
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 | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C5 | sing | 1.51Å | 1.55Å | |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| 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 | 1.53Å | |
| 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 | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | 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 | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.0° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 120.9° | 120.0° |
| C | C1 | C2 | 111.3° | 109.5° |
| C | C1 | C11 | 113.7° | 109.4° |
| C | C1 | H | 107.4° | 109.5° |
| C1 | C2 | C3 | 110.5° | 109.5° |
| C2 | C1 | C11 | 109.7° | 109.3° |
| C1 | C2 | H4 | 109.2° | 109.4° |
| C1 | C2 | H3 | 109.2° | 109.4° |
| C2 | C1 | H | 107.2° | 109.5° |
| C2 | C3 | C4 | 110.5° | 109.3° |
| C2 | C3 | H6 | 109.2° | 109.4° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| C3 | C2 | H4 | 109.2° | 109.5° |
| C3 | C2 | H3 | 109.2° | 109.5° |
| C3 | C4 | N1 | 111.7° | 108.7° |
| C3 | C4 | H8 | 108.9° | 109.6° |
| C3 | C4 | H7 | 108.9° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.6° |
| C4 | N1 | C5 | 123.1° | 120.6° |
| C4 | N1 | C11 | 114.8° | 118.8° |
| N1 | C4 | H8 | 108.9° | 109.6° |
| N1 | C4 | H7 | 108.9° | 109.6° |
| N1 | C5 | O1 | 119.8° | 120.0° |
| N1 | C5 | C6 | 124.7° | 120.0° |
| C5 | N1 | C11 | 122.0° | 120.6° |
| O1 | C5 | C6 | 115.1° | 120.0° |
| C5 | C6 | O2 | 110.3° | 109.2° |
| C5 | C6 | C7 | 109.2° | 109.2° |
| C5 | C6 | C10 | 110.7° | 109.3° |
| O2 | C6 | C7 | 109.3° | 109.2° |
| O2 | C6 | C10 | 106.5° | 109.2° |
| C6 | O2 | H9 | 109.5° | 114.0° |
| C6 | C7 | C8 | 115.2° | 110.0° |
| C7 | C6 | C10 | 110.8° | 110.7° |
| C6 | C7 | H10 | 108.0° | 109.4° |
| C6 | C7 | H11 | 108.0° | 109.4° |
| C7 | C8 | S | 112.6° | 108.8° |
| C8 | C7 | H10 | 108.0° | 109.4° |
| C8 | C7 | H11 | 108.0° | 109.4° |
| C7 | C8 | H12 | 108.7° | 109.5° |
| C7 | C8 | H13 | 108.7° | 109.6° |
| C8 | S | C9 | 97.6° | 102.3° |
| S | C8 | H12 | 108.7° | 109.5° |
| S | C8 | H13 | 108.7° | 109.6° |
| S | C9 | C10 | 112.6° | 108.8° |
| S | C9 | H14 | 108.7° | 109.6° |
| S | C9 | H15 | 108.7° | 109.6° |
| C9 | C10 | C6 | 115.4° | 110.0° |
| C9 | C10 | H16 | 107.9° | 109.4° |
| C9 | C10 | H17 | 108.0° | 109.3° |
| C10 | C9 | H14 | 108.7° | 109.6° |
| C10 | C9 | H15 | 108.7° | 109.6° |
| C6 | C10 | H16 | 108.0° | 109.4° |
| C6 | C10 | H17 | 107.9° | 109.4° |
| N1 | C11 | C1 | 110.7° | 108.5° |
| N1 | C11 | H19 | 109.2° | 109.5° |
| N1 | C11 | H18 | 109.2° | 109.6° |
| C1 | C11 | H19 | 109.1° | 109.7° |
| C1 | C11 | H18 | 109.1° | 109.9° |
| C11 | C1 | H | 107.2° | 109.7° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.5° | 109.3° |
| H12 | C8 | H13 | 109.5° | 109.7° |
| H16 | C10 | H17 | 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° |
| H14 | C9 | H15 | 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 | 102.0° | 60.0° |
| N | C | C1 | C11 | 133.5° | 179.7° |
| N | C | C1 | H | 15.1° | 60.1° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 77.2° | 120.0° |
| O | C | C1 | C11 | 47.3° | 0.3° |
| O | C | C1 | H | 165.7° | 119.9° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C11 | 126.7° | 119.8° |
| C | C1 | C2 | H | 117.2° | 120.0° |
| C | C1 | C2 | C3 | 176.3° | 178.7° |
| C | C1 | C11 | N1 | 179.0° | 174.7° |
| C | C1 | C11 | H | 118.6° | 120.1° |
| C | C1 | C2 | H4 | 56.1° | 61.4° |
| C | C1 | C2 | H3 | 63.6° | 58.7° |
| C | C1 | C11 | H19 | 58.8° | 65.6° |
| C | C1 | C11 | H18 | 60.9° | 54.9° |
| C1 | C | N | H1 | 179.1° | 0.1° |
| C1 | C | N | H2 | 0.8° | 180.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | H3 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 55.7° | 61.4° |
| C2 | C1 | C11 | N1 | 55.7° | 54.9° |
| C2 | C1 | C11 | H | 116.1° | 120.0° |
| C1 | C2 | C3 | H6 | 64.4° | 178.7° |
| C1 | C2 | C3 | H5 | 175.9° | 58.6° |
| C1 | C2 | H4 | H3 | 119.5° | 120.0° |
| C2 | C1 | C11 | H19 | 175.8° | 174.5° |
| C2 | C1 | C11 | H18 | 64.5° | 64.9° |
| C2 | C3 | C4 | H6 | 120.2° | 119.8° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 53.1° | 54.7° |
| C3 | C2 | C1 | C11 | 57.1° | 61.5° |
| C2 | C3 | C4 | H8 | 173.4° | 65.1° |
| C2 | C3 | C4 | H7 | 67.3° | 174.5° |
| C2 | C3 | H6 | H5 | 119.6° | 120.1° |
| C3 | C2 | H4 | H3 | 119.6° | 120.0° |
| C3 | C2 | C1 | H | 59.1° | 58.6° |
| C3 | C4 | N1 | H8 | 120.3° | 119.8° |
| C3 | C4 | N1 | H7 | 120.3° | 119.9° |
| C3 | C4 | N1 | C5 | 130.8° | 126.4° |
| C3 | C4 | N1 | C11 | 53.9° | 53.9° |
| C3 | C4 | H8 | H7 | 119.0° | 120.5° |
| C4 | C3 | H6 | H5 | 119.5° | 120.2° |
| C4 | C3 | C2 | H4 | 175.8° | 58.6° |
| C4 | C3 | C2 | H3 | 64.4° | 178.6° |
| C4 | N1 | C5 | C11 | 175.0° | 179.6° |
| C4 | N1 | C5 | O1 | 178.8° | 174.1° |
| C4 | N1 | C5 | C6 | 5.8° | 6.0° |
| C4 | N1 | C11 | C1 | 55.2° | 53.9° |
| N1 | C4 | H8 | H7 | 119.0° | 120.3° |
| N1 | C4 | C3 | H6 | 67.1° | 174.5° |
| N1 | C4 | C3 | H5 | 173.3° | 65.3° |
| C4 | N1 | C11 | H19 | 175.3° | 173.7° |
| C4 | N1 | C11 | H18 | 65.0° | 66.0° |
| N1 | C5 | O1 | C6 | 173.6° | 179.9° |
| N1 | C5 | C6 | O2 | 35.7° | 44.7° |
| N1 | C5 | C6 | C7 | 84.4° | 74.7° |
| N1 | C5 | C6 | C10 | 153.3° | 164.1° |
| C5 | N1 | C11 | C1 | 129.4° | 126.4° |
| C5 | N1 | C4 | H8 | 10.5° | 113.8° |
| C5 | N1 | C4 | H7 | 108.9° | 6.6° |
| C5 | N1 | C11 | H19 | 9.3° | 6.7° |
| C5 | N1 | C11 | H18 | 110.4° | 113.6° |
| O1 | C5 | C6 | O2 | 151.0° | 135.3° |
| O1 | C5 | C6 | C7 | 88.9° | 105.4° |
| O1 | C5 | C6 | C10 | 33.4° | 15.9° |
| O1 | C5 | N1 | C11 | 3.8° | 5.6° |
| C5 | C6 | O2 | C7 | 120.1° | 119.4° |
| C5 | C6 | O2 | C10 | 120.2° | 119.4° |
| C5 | C6 | C7 | C10 | 122.2° | 120.4° |
| C5 | C6 | C7 | C8 | 178.1° | 169.0° |
| C5 | C6 | C10 | C9 | 177.1° | 169.0° |
| C6 | C5 | N1 | C11 | 169.2° | 174.4° |
| C5 | C6 | C7 | H10 | 61.0° | 48.8° |
| C5 | C6 | C7 | H11 | 57.3° | 70.8° |
| C5 | C6 | C10 | H16 | 62.0° | 70.8° |
| C5 | C6 | C10 | H17 | 56.2° | 48.9° |
| C5 | C6 | O2 | H9 | 180.0° | 59.4° |
| O2 | C6 | C7 | C10 | 117.1° | 120.3° |
| O2 | C6 | C7 | C8 | 61.1° | 49.6° |
| O2 | C6 | C10 | C9 | 63.0° | 49.6° |
| O2 | C6 | C7 | H10 | 59.7° | 70.5° |
| O2 | C6 | C7 | H11 | 178.0° | 169.8° |
| O2 | C6 | C10 | H16 | 57.9° | 169.8° |
| O2 | C6 | C10 | H17 | 176.1° | 70.4° |
| C6 | C7 | C8 | H10 | 120.9° | 120.2° |
| C6 | C7 | C8 | H11 | 120.8° | 120.1° |
| C6 | C7 | C8 | S | 60.8° | 63.0° |
| C7 | C6 | C10 | C9 | 55.8° | 70.7° |
| C6 | C7 | H10 | H11 | 117.4° | 119.7° |
| C6 | C7 | C8 | H12 | 59.6° | 56.8° |
| C6 | C7 | C8 | H13 | 178.7° | 177.2° |
| C7 | C6 | C10 | H16 | 176.6° | 49.5° |
| C7 | C6 | C10 | H17 | 65.1° | 169.2° |
| C7 | C6 | O2 | H9 | 59.9° | 178.8° |
| C7 | C8 | S | H12 | 120.5° | 119.7° |
| C7 | C8 | S | H13 | 120.5° | 119.9° |
| C7 | C8 | S | C9 | 54.6° | 53.2° |
| C8 | C7 | C6 | C10 | 55.9° | 70.7° |
| C8 | C7 | H10 | H11 | 117.4° | 119.8° |
| C7 | C8 | H12 | H13 | 118.6° | 120.4° |
| C8 | S | C9 | C10 | 54.3° | 53.2° |
| S | C8 | C7 | H10 | 178.3° | 176.9° |
| S | C8 | C7 | H11 | 60.0° | 57.2° |
| S | C8 | H12 | H13 | 118.6° | 120.4° |
| C8 | S | C9 | H14 | 66.1° | 173.1° |
| C8 | S | C9 | H15 | 174.8° | 66.6° |
| S | C9 | C10 | H14 | 120.5° | 119.8° |
| S | C9 | C10 | H15 | 120.4° | 119.9° |
| S | C9 | C10 | C6 | 60.3° | 63.0° |
| C9 | S | C8 | H12 | 65.8° | 66.5° |
| C9 | S | C8 | H13 | 175.1° | 173.1° |
| S | C9 | C10 | H16 | 178.8° | 57.2° |
| S | C9 | C10 | H17 | 60.5° | 176.9° |
| S | C9 | H14 | H15 | 118.6° | 120.3° |
| C9 | C10 | C6 | H16 | 120.9° | 120.2° |
| C9 | C10 | C6 | H17 | 120.9° | 120.1° |
| C9 | C10 | H16 | H17 | 117.3° | 119.7° |
| C10 | C9 | H14 | H15 | 118.6° | 120.3° |
| C10 | C6 | C7 | H10 | 176.8° | 169.2° |
| C10 | C6 | C7 | H11 | 64.9° | 49.5° |
| C6 | C10 | H16 | H17 | 117.3° | 119.8° |
| C10 | C6 | O2 | H9 | 59.8° | 60.0° |
| C6 | C10 | C9 | H14 | 60.1° | 177.2° |
| C6 | C10 | C9 | H15 | 179.2° | 56.9° |
| N1 | C11 | C1 | H19 | 120.2° | 119.7° |
| N1 | C11 | C1 | H18 | 120.2° | 119.8° |
| C11 | N1 | C4 | H8 | 174.2° | 65.9° |
| C11 | N1 | C4 | H7 | 66.5° | 173.8° |
| N1 | C11 | H19 | H18 | 119.4° | 120.3° |
| N1 | C11 | C1 | H | 60.4° | 65.2° |
| C11 | C1 | C2 | H4 | 177.2° | 58.5° |
| C11 | C1 | C2 | H3 | 63.1° | 178.5° |
| C1 | C11 | H19 | H18 | 119.4° | 120.7° |
| H8 | C4 | C3 | H6 | 53.2° | 54.8° |
| H8 | C4 | C3 | H5 | 66.4° | 174.9° |
| H7 | C4 | C3 | H6 | 172.6° | 65.7° |
| H7 | C4 | C3 | H5 | 52.9° | 54.5° |
| H10 | C7 | C8 | H12 | 61.2° | 63.4° |
| H10 | C7 | C8 | H13 | 57.9° | 57.0° |
| H11 | C7 | C8 | H12 | 179.5° | 176.9° |
| H11 | C7 | C8 | H13 | 60.4° | 62.7° |
| H16 | C10 | C9 | H14 | 60.8° | 62.7° |
| H16 | C10 | C9 | H15 | 58.3° | 177.0° |
| H17 | C10 | C9 | H14 | 179.0° | 57.1° |
| H17 | C10 | C9 | H15 | 59.9° | 63.2° |
| H6 | C3 | C2 | H4 | 55.7° | 61.3° |
| H6 | C3 | C2 | H3 | 175.4° | 58.7° |
| H5 | C3 | C2 | H4 | 64.0° | 178.6° |
| H5 | C3 | C2 | H3 | 55.7° | 61.3° |
| H4 | C2 | C1 | H | 61.1° | 178.6° |
| H3 | C2 | C1 | H | 179.2° | 61.4° |
| H19 | C11 | C1 | H | 59.8° | 54.5° |
| H18 | C11 | C1 | H | 179.4° | 175.0° |
