W21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C4 | C3 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.54Å | 1.47Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | C7 | sing | 1.55Å | 1.55Å | |
| O | C2 | doub | 1.21Å | 1.24Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.55Å | 1.51Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | O1 | doub | 1.21Å | 1.21Å | |
| C8 | O2 | sing | 1.34Å | 1.32Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 105.8° | 106.6° |
| C4 | C5 | C6 | 107.9° | 106.6° |
| C5 | C4 | H1 | 110.4° | 110.0° |
| C5 | C4 | H2 | 110.4° | 110.0° |
| C4 | C5 | H3 | 109.9° | 110.0° |
| C4 | C5 | H4 | 109.9° | 110.1° |
| C4 | C3 | C2 | 113.8° | 110.5° |
| C4 | C3 | C7 | 105.8° | 104.2° |
| C3 | C4 | H1 | 110.4° | 110.1° |
| C3 | C4 | H2 | 110.4° | 110.0° |
| C4 | C3 | H15 | 107.1° | 110.5° |
| C5 | C6 | C7 | 105.9° | 104.2° |
| C6 | C5 | H3 | 109.8° | 110.0° |
| C6 | C5 | H4 | 109.9° | 110.1° |
| C5 | C6 | H5 | 110.4° | 110.5° |
| C5 | C6 | H6 | 110.4° | 110.5° |
| C2 | C3 | C7 | 115.5° | 110.5° |
| C3 | C2 | O | 121.1° | 120.0° |
| C3 | C2 | N | 116.0° | 120.0° |
| C2 | C3 | H15 | 107.2° | 110.4° |
| C3 | C7 | C6 | 105.1° | 102.8° |
| C3 | C7 | H7 | 110.6° | 110.8° |
| C3 | C7 | H8 | 110.5° | 110.9° |
| C7 | C3 | H15 | 107.0° | 110.6° |
| O | C2 | N | 122.9° | 120.0° |
| C2 | N | C1 | 123.8° | 120.0° |
| C2 | N | H14 | 118.1° | 120.0° |
| C7 | C6 | H5 | 110.3° | 110.5° |
| C7 | C6 | H6 | 110.3° | 110.6° |
| C6 | C7 | H7 | 110.6° | 110.8° |
| C6 | C7 | H8 | 110.5° | 110.7° |
| N | C1 | C | 110.8° | 109.5° |
| N | C1 | C8 | 111.8° | 109.5° |
| N | C1 | H10 | 108.4° | 109.5° |
| C1 | N | H14 | 118.1° | 120.0° |
| C | C1 | C8 | 110.5° | 109.4° |
| C | C1 | H10 | 107.6° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.5° |
| C1 | C8 | O1 | 122.2° | 120.0° |
| C1 | C8 | O2 | 115.1° | 120.0° |
| C8 | C1 | H10 | 107.6° | 109.5° |
| O1 | C8 | O2 | 122.7° | 120.0° |
| C8 | O2 | H9 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 110.1° |
| H3 | C5 | H4 | 109.5° | 110.0° |
| H5 | C6 | H6 | 109.4° | 110.4° |
| H7 | C7 | H8 | 109.5° | 110.6° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H1 | 119.4° | 119.3° |
| C5 | C4 | C3 | H2 | 119.4° | 119.2° |
| C4 | C5 | C6 | H3 | 119.8° | 119.2° |
| C4 | C5 | C6 | H4 | 119.8° | 119.3° |
| C5 | C4 | C3 | C2 | 124.4° | 142.3° |
| C5 | C4 | C3 | C7 | 3.5° | 23.6° |
| C4 | C5 | C6 | C7 | 29.2° | 23.6° |
| C5 | C4 | H1 | H2 | 121.7° | 121.4° |
| C4 | C5 | H3 | H4 | 120.7° | 121.4° |
| C4 | C5 | C6 | H5 | 90.2° | 142.3° |
| C4 | C5 | C6 | H6 | 148.7° | 95.2° |
| C5 | C4 | C3 | H15 | 117.4° | 95.2° |
| C3 | C4 | C5 | C6 | 15.8° | 0.0° |
| C4 | C3 | C2 | C7 | 122.6° | 114.8° |
| C4 | C3 | C2 | H15 | 118.2° | 122.5° |
| C4 | C3 | C7 | H15 | 114.0° | 118.7° |
| C4 | C3 | C2 | O | 93.0° | 0.1° |
| C4 | C3 | C2 | N | 88.1° | 180.0° |
| C4 | C3 | C7 | C6 | 20.7° | 37.9° |
| C3 | C4 | H1 | H2 | 121.7° | 121.4° |
| C3 | C4 | C5 | H3 | 135.5° | 119.2° |
| C3 | C4 | C5 | H4 | 104.0° | 119.3° |
| C4 | C3 | C7 | H7 | 98.6° | 80.4° |
| C4 | C3 | C7 | H8 | 140.0° | 156.4° |
| C5 | C6 | C7 | C3 | 30.9° | 37.9° |
| C5 | C6 | C7 | H5 | 119.5° | 118.6° |
| C5 | C6 | C7 | H6 | 119.5° | 118.7° |
| C6 | C5 | C4 | H1 | 135.2° | 119.3° |
| C6 | C5 | C4 | H2 | 103.6° | 119.3° |
| C6 | C5 | H3 | H4 | 120.7° | 121.4° |
| C5 | C6 | H5 | H6 | 121.7° | 122.5° |
| C5 | C6 | C7 | H7 | 88.5° | 80.4° |
| C5 | C6 | C7 | H8 | 150.2° | 156.5° |
| C2 | C3 | C7 | H15 | 119.2° | 122.6° |
| C3 | C2 | O | N | 178.8° | 179.9° |
| C2 | C3 | C7 | C6 | 106.1° | 156.7° |
| C3 | C2 | N | C1 | 168.4° | 180.0° |
| C2 | C3 | C4 | H1 | 116.2° | 98.4° |
| C2 | C3 | C4 | H2 | 4.9° | 23.1° |
| C2 | C3 | C7 | H7 | 134.6° | 38.3° |
| C2 | C3 | C7 | H8 | 13.2° | 84.9° |
| C3 | C2 | N | H14 | 11.6° | 0.1° |
| C7 | C3 | C2 | O | 144.4° | 114.7° |
| C7 | C3 | C2 | N | 34.5° | 65.2° |
| C3 | C7 | C6 | H7 | 119.3° | 118.4° |
| C3 | C7 | C6 | H8 | 119.3° | 118.5° |
| C7 | C3 | C4 | H1 | 115.9° | 142.9° |
| C7 | C3 | C4 | H2 | 122.9° | 95.6° |
| C3 | C7 | C6 | H5 | 88.6° | 156.6° |
| C3 | C7 | C6 | H6 | 150.3° | 80.8° |
| C3 | C7 | H7 | H8 | 122.0° | 123.4° |
| O | C2 | N | C1 | 10.4° | 0.1° |
| O | C2 | N | H14 | 169.5° | 180.0° |
| O | C2 | C3 | H15 | 25.2° | 122.6° |
| C2 | N | C1 | H14 | 180.0° | 180.0° |
| C2 | N | C1 | C | 80.4° | 85.1° |
| C2 | N | C1 | C8 | 155.9° | 155.0° |
| C2 | N | C1 | H10 | 37.5° | 35.0° |
| N | C2 | C3 | H15 | 153.7° | 57.5° |
| C7 | C6 | C5 | H3 | 149.0° | 95.6° |
| C7 | C6 | C5 | H4 | 90.5° | 142.9° |
| C7 | C6 | H5 | H6 | 121.6° | 122.7° |
| C6 | C7 | H7 | H8 | 122.0° | 123.2° |
| C6 | C7 | C3 | H15 | 134.7° | 80.8° |
| N | C1 | C | C8 | 124.5° | 120.0° |
| N | C1 | C | H10 | 118.3° | 120.1° |
| N | C1 | C8 | H10 | 118.9° | 120.0° |
| N | C1 | C8 | O1 | 3.4° | 0.1° |
| N | C1 | C8 | O2 | 176.8° | 180.0° |
| N | C1 | C | H11 | 180.0° | 60.1° |
| N | C1 | C | H12 | 60.0° | 59.9° |
| N | C1 | C | H13 | 60.0° | 180.0° |
| C | C1 | C8 | H10 | 117.2° | 120.0° |
| C | C1 | C8 | O1 | 127.4° | 120.0° |
| C | C1 | C8 | O2 | 52.8° | 60.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C | C1 | N | H14 | 99.6° | 95.0° |
| C1 | C8 | O1 | O2 | 179.8° | 179.9° |
| C1 | C8 | O2 | H9 | 179.8° | 180.0° |
| C8 | C1 | C | H11 | 55.5° | 180.0° |
| C8 | C1 | C | H12 | 175.5° | 60.0° |
| C8 | C1 | C | H13 | 64.5° | 60.0° |
| C8 | C1 | N | H14 | 24.1° | 25.0° |
| O1 | C8 | O2 | H9 | 0.0° | 0.1° |
| O1 | C8 | C1 | H10 | 115.5° | 120.0° |
| O2 | C8 | C1 | H10 | 64.3° | 60.0° |
| H1 | C4 | C5 | H3 | 105.1° | 121.5° |
| H1 | C4 | C5 | H4 | 15.4° | 0.0° |
| H1 | C4 | C3 | H15 | 2.0° | 24.1° |
| H2 | C4 | C5 | H3 | 16.1° | 0.0° |
| H2 | C4 | C5 | H4 | 136.6° | 121.4° |
| H2 | C4 | C3 | H15 | 123.2° | 145.6° |
| H3 | C5 | C6 | H5 | 29.6° | 23.1° |
| H3 | C5 | C6 | H6 | 91.5° | 145.5° |
| H4 | C5 | C6 | H5 | 150.0° | 98.4° |
| H4 | C5 | C6 | H6 | 28.9° | 24.1° |
| H5 | C6 | C7 | H7 | 152.1° | 38.2° |
| H5 | C6 | C7 | H8 | 30.7° | 84.9° |
| H6 | C6 | C7 | H7 | 31.0° | 160.8° |
| H6 | C6 | C7 | H8 | 90.4° | 37.8° |
| H7 | C7 | C3 | H15 | 15.4° | 160.9° |
| H8 | C7 | C3 | H15 | 106.0° | 37.6° |
| H10 | C1 | C | H11 | 61.6° | 60.0° |
| H10 | C1 | C | H12 | 58.4° | 180.0° |
| H10 | C1 | C | H13 | 178.3° | 60.0° |
| H10 | C1 | N | H14 | 142.5° | 145.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
