HIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C62 | C61 | sing | 1.53Å | 1.53Å | |
| O62 | C61 | sing | 1.43Å | 1.43Å | |
| C61 | C6 | sing | 1.53Å | 1.52Å | |
| O71 | C7 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C1 | C5 | sing | 1.55Å | 1.55Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | O72 | sing | 1.34Å | 1.31Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | S21 | sing | 1.81Å | 1.81Å | |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| C3 | N4 | doub | 1.27Å | 1.26Å | |
| C3 | C31 | sing | 1.48Å | 1.46Å | |
| O31 | C31 | doub | 1.21Å | 1.24Å | |
| C31 | O32 | sing | 1.35Å | 1.32Å | |
| S21 | C22 | sing | 1.81Å | 1.79Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| N26 | C25 | doub | 1.29Å | 1.25Å | |
| C25 | N24 | sing | 1.37Å | 1.33Å | |
| N24 | C23 | sing | 1.46Å | 1.46Å | |
| O32 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| O72 | H10 | sing | 0.97Å | 0.95Å | |
| C61 | H11 | sing | 1.09Å | 1.10Å | |
| O62 | H12 | sing | 0.97Å | 0.95Å | |
| C62 | H13 | sing | 1.09Å | 1.10Å | |
| C62 | H14 | sing | 1.09Å | 1.10Å | |
| C62 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| N24 | H20 | sing | 0.97Å | 1.00Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| N26 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C62 | C61 | O62 | 107.5° | 109.5° |
| C62 | C61 | C6 | 110.4° | 109.5° |
| C62 | C61 | H11 | 108.2° | 109.4° |
| C61 | C62 | H13 | 109.5° | 109.5° |
| C61 | C62 | H14 | 109.5° | 109.5° |
| C61 | C62 | H15 | 109.5° | 109.5° |
| O62 | C61 | C6 | 112.9° | 109.5° |
| O62 | C61 | H11 | 109.5° | 109.5° |
| C61 | O62 | H12 | 109.5° | 114.0° |
| C61 | C6 | C7 | 108.2° | 109.5° |
| C61 | C6 | C5 | 114.7° | 109.5° |
| C61 | C6 | H9 | 108.2° | 109.5° |
| C6 | C61 | H11 | 108.3° | 109.5° |
| O71 | C7 | C6 | 119.5° | 120.0° |
| O71 | C7 | O72 | 118.4° | 120.0° |
| C2 | C1 | C5 | 106.6° | 100.7° |
| C1 | C2 | C3 | 100.3° | 103.8° |
| C1 | C2 | S21 | 118.4° | 110.6° |
| C1 | C2 | H5 | 109.6° | 110.7° |
| C2 | C1 | H6 | 110.2° | 111.2° |
| C2 | C1 | H7 | 110.2° | 111.2° |
| C1 | C5 | C6 | 117.7° | 110.3° |
| C1 | C5 | N4 | 101.4° | 105.0° |
| C5 | C1 | H6 | 110.2° | 111.4° |
| C5 | C1 | H7 | 110.2° | 111.0° |
| C1 | C5 | H8 | 108.7° | 110.3° |
| C6 | C7 | O72 | 121.3° | 120.0° |
| C7 | C6 | C5 | 109.0° | 109.5° |
| C7 | C6 | H9 | 108.4° | 109.5° |
| C7 | O72 | H10 | 109.5° | 117.0° |
| C6 | C5 | N4 | 110.0° | 110.1° |
| C6 | C5 | H8 | 108.9° | 110.4° |
| C5 | C6 | H9 | 108.2° | 109.5° |
| C3 | C2 | S21 | 111.7° | 110.6° |
| C2 | C3 | N4 | 114.9° | 111.2° |
| C2 | C3 | C31 | 122.6° | 124.4° |
| C3 | C2 | H5 | 110.1° | 110.6° |
| C2 | S21 | C22 | 106.0° | 103.0° |
| S21 | C2 | H5 | 106.5° | 110.5° |
| C5 | N4 | C3 | 113.0° | 112.6° |
| N4 | C5 | H8 | 109.8° | 110.6° |
| N4 | C3 | C31 | 122.5° | 124.4° |
| C3 | C31 | O31 | 118.5° | 120.0° |
| C3 | C31 | O32 | 121.7° | 120.0° |
| O31 | C31 | O32 | 119.5° | 120.0° |
| C31 | O32 | H1 | 109.5° | 117.0° |
| S21 | C22 | C23 | 114.8° | 109.5° |
| S21 | C22 | H16 | 108.1° | 109.4° |
| S21 | C22 | H17 | 108.1° | 109.5° |
| C22 | C23 | N24 | 114.9° | 109.5° |
| C23 | C22 | H16 | 108.1° | 109.5° |
| C23 | C22 | H17 | 108.1° | 109.5° |
| C22 | C23 | H18 | 108.1° | 109.4° |
| C22 | C23 | H19 | 108.1° | 109.4° |
| N26 | C25 | N24 | 118.3° | 120.0° |
| N26 | C25 | H21 | 120.9° | 120.0° |
| C25 | N26 | H22 | 112.0° | 119.9° |
| C25 | N24 | C23 | 122.0° | 120.0° |
| C25 | N24 | H20 | 119.0° | 120.0° |
| N24 | C25 | H21 | 120.8° | 120.0° |
| N24 | C23 | H18 | 108.1° | 109.5° |
| N24 | C23 | H19 | 108.1° | 109.5° |
| C23 | N24 | H20 | 119.0° | 120.0° |
| H6 | C1 | H7 | 109.5° | 111.0° |
| H13 | C62 | H14 | 109.4° | 109.5° |
| H13 | C62 | H15 | 109.5° | 109.5° |
| H14 | C62 | H15 | 109.5° | 109.4° |
| H16 | C22 | H17 | 109.5° | 109.4° |
| H18 | C23 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C62 | C61 | O62 | C6 | 122.0° | 120.0° |
| C62 | C61 | O62 | H11 | 117.3° | 120.0° |
| C62 | C61 | C6 | H11 | 118.2° | 119.9° |
| C62 | C61 | C6 | C7 | 81.5° | 60.0° |
| C62 | C61 | C6 | C5 | 156.6° | 180.0° |
| C62 | C61 | C6 | H9 | 35.8° | 60.0° |
| C62 | C61 | O62 | H12 | 180.0° | 60.0° |
| C61 | C62 | H13 | H14 | 120.0° | 120.0° |
| C61 | C62 | H13 | H15 | 120.0° | 120.0° |
| C61 | C62 | H14 | H15 | 120.0° | 120.0° |
| O62 | C61 | C6 | H11 | 121.4° | 120.1° |
| O62 | C61 | C6 | C7 | 158.2° | 180.0° |
| O62 | C61 | C6 | C5 | 36.3° | 60.0° |
| O62 | C61 | C6 | H9 | 84.6° | 60.0° |
| O62 | C61 | C62 | H13 | 180.0° | 60.0° |
| O62 | C61 | C62 | H14 | 60.0° | 60.0° |
| O62 | C61 | C62 | H15 | 60.0° | 180.0° |
| C61 | C6 | C7 | O71 | 48.9° | 120.0° |
| C61 | C6 | C5 | C1 | 46.7° | 180.0° |
| C61 | C6 | C7 | C5 | 125.4° | 120.0° |
| C61 | C6 | C7 | H9 | 117.1° | 120.0° |
| C61 | C6 | C7 | O72 | 140.9° | 60.0° |
| C61 | C6 | C5 | H9 | 120.9° | 120.0° |
| C61 | C6 | C5 | N4 | 68.7° | 64.6° |
| C61 | C6 | C5 | H8 | 171.0° | 57.9° |
| C6 | C61 | O62 | H12 | 58.0° | 60.0° |
| C6 | C61 | C62 | H13 | 56.4° | 60.0° |
| C6 | C61 | C62 | H14 | 63.6° | 180.0° |
| C6 | C61 | C62 | H15 | 176.4° | 60.0° |
| O71 | C7 | C6 | O72 | 170.3° | 180.0° |
| O71 | C7 | C6 | C5 | 174.2° | 0.0° |
| O71 | C7 | C6 | H9 | 68.3° | 120.0° |
| O71 | C7 | O72 | H10 | 0.0° | 0.0° |
| C2 | C1 | C5 | H6 | 119.6° | 118.0° |
| C2 | C1 | C5 | H7 | 119.5° | 117.8° |
| C2 | C1 | C5 | C6 | 139.5° | 142.9° |
| C1 | C2 | C3 | S21 | 126.3° | 118.6° |
| C1 | C2 | C3 | H5 | 115.5° | 118.7° |
| C1 | C2 | S21 | H5 | 124.0° | 122.9° |
| C2 | C1 | C5 | N4 | 19.5° | 24.3° |
| C1 | C2 | C3 | N4 | 8.0° | 16.0° |
| C1 | C2 | C3 | C31 | 168.6° | 163.8° |
| C1 | C2 | S21 | C22 | 63.5° | 179.2° |
| C2 | C1 | H6 | H7 | 121.3° | 124.4° |
| C2 | C1 | C5 | H8 | 96.1° | 94.9° |
| C1 | C5 | C6 | C7 | 74.8° | 60.0° |
| C1 | C5 | C6 | N4 | 115.3° | 115.4° |
| C1 | C5 | C6 | H8 | 124.3° | 122.1° |
| C5 | C1 | C2 | C3 | 16.8° | 23.8° |
| C5 | C1 | C2 | S21 | 105.0° | 94.8° |
| C1 | C5 | N4 | H8 | 114.8° | 119.0° |
| C1 | C5 | N4 | C3 | 15.5° | 16.6° |
| C5 | C1 | C2 | H5 | 132.6° | 142.4° |
| C5 | C1 | H6 | H7 | 121.3° | 124.2° |
| C1 | C5 | C6 | H9 | 167.6° | 60.0° |
| C7 | C6 | C5 | H9 | 117.6° | 120.0° |
| C7 | C6 | C5 | N4 | 169.9° | 55.4° |
| C7 | C6 | C5 | H8 | 49.5° | 177.8° |
| C6 | C7 | O72 | H10 | 170.4° | 180.0° |
| C7 | C6 | C61 | H11 | 36.8° | 60.0° |
| O72 | C7 | C6 | C5 | 15.5° | 180.0° |
| O72 | C7 | C6 | H9 | 102.0° | 60.0° |
| C6 | C5 | N4 | H8 | 119.9° | 122.3° |
| C6 | C5 | N4 | C3 | 140.8° | 135.3° |
| C6 | C5 | C1 | H6 | 19.9° | 24.9° |
| C6 | C5 | C1 | H7 | 101.0° | 99.3° |
| C5 | C6 | C61 | H11 | 85.1° | 60.0° |
| C3 | C2 | S21 | H5 | 120.3° | 122.7° |
| C2 | C3 | N4 | C5 | 5.1° | 0.3° |
| C2 | C3 | N4 | C31 | 176.6° | 179.8° |
| C2 | C3 | C31 | O31 | 15.5° | 0.2° |
| C2 | C3 | C31 | O32 | 171.4° | 179.4° |
| C3 | C2 | S21 | C22 | 52.2° | 66.4° |
| C3 | C2 | C1 | H6 | 102.8° | 94.3° |
| C3 | C2 | C1 | H7 | 136.3° | 141.4° |
| S21 | C2 | C3 | N4 | 118.4° | 102.7° |
| S21 | C2 | C3 | C31 | 65.1° | 77.6° |
| C2 | S21 | C22 | C23 | 158.4° | 180.0° |
| S21 | C2 | C1 | H6 | 135.5° | 147.1° |
| S21 | C2 | C1 | H7 | 14.6° | 22.8° |
| C2 | S21 | C22 | H16 | 37.6° | 60.0° |
| C2 | S21 | C22 | H17 | 80.8° | 59.9° |
| C5 | N4 | C3 | C31 | 178.3° | 179.9° |
| N4 | C5 | C1 | H6 | 100.0° | 93.7° |
| N4 | C5 | C1 | H7 | 139.1° | 142.1° |
| N4 | C5 | C6 | H9 | 52.2° | 175.4° |
| N4 | C3 | C31 | O31 | 168.2° | 180.0° |
| N4 | C3 | C31 | O32 | 4.9° | 0.3° |
| N4 | C3 | C2 | H5 | 123.5° | 134.7° |
| C3 | N4 | C5 | H8 | 99.3° | 102.4° |
| C3 | C31 | O31 | O32 | 173.3° | 179.7° |
| C3 | C31 | O32 | H1 | 173.1° | 179.7° |
| C31 | C3 | C2 | H5 | 53.1° | 45.1° |
| O31 | C31 | O32 | H1 | 0.0° | 0.1° |
| S21 | C22 | C23 | H16 | 120.8° | 120.0° |
| S21 | C22 | C23 | H17 | 120.8° | 120.0° |
| S21 | C22 | C23 | N24 | 38.3° | 180.0° |
| C22 | S21 | C2 | H5 | 172.5° | 56.3° |
| S21 | C22 | H16 | H17 | 117.6° | 119.9° |
| S21 | C22 | C23 | H18 | 159.1° | 60.0° |
| S21 | C22 | C23 | H19 | 82.5° | 60.0° |
| C22 | C23 | N24 | C25 | 98.2° | 180.0° |
| C22 | C23 | N24 | H18 | 120.8° | 120.0° |
| C22 | C23 | N24 | H19 | 120.8° | 120.0° |
| C23 | C22 | H16 | H17 | 117.6° | 120.0° |
| C22 | C23 | H18 | H19 | 117.5° | 119.9° |
| C22 | C23 | N24 | H20 | 81.8° | 0.0° |
| N26 | C25 | N24 | H21 | 180.0° | 179.9° |
| N26 | C25 | N24 | C23 | 178.1° | 0.1° |
| N26 | C25 | N24 | H20 | 2.0° | 180.0° |
| C25 | N24 | C23 | H20 | 180.0° | 179.9° |
| C25 | N24 | C23 | H18 | 141.0° | 60.0° |
| C25 | N24 | C23 | H19 | 22.6° | 60.0° |
| N24 | C25 | N26 | H22 | 180.0° | 180.0° |
| N24 | C23 | C22 | H16 | 82.5° | 60.0° |
| N24 | C23 | C22 | H17 | 159.0° | 60.0° |
| N24 | C23 | H18 | H19 | 117.5° | 120.0° |
| C23 | N24 | C25 | H21 | 1.9° | 180.0° |
| H5 | C2 | C1 | H6 | 13.1° | 24.3° |
| H5 | C2 | C1 | H7 | 107.8° | 99.9° |
| H6 | C1 | C5 | H8 | 144.3° | 147.1° |
| H7 | C1 | C5 | H8 | 23.4° | 22.9° |
| H8 | C5 | C6 | H9 | 68.1° | 62.1° |
| H9 | C6 | C61 | H11 | 154.0° | 179.9° |
| H11 | C61 | O62 | H12 | 62.7° | 180.0° |
| H11 | C61 | C62 | H13 | 61.9° | 180.0° |
| H11 | C61 | C62 | H14 | 178.2° | 60.0° |
| H11 | C61 | C62 | H15 | 58.2° | 60.0° |
| H13 | C62 | H14 | H15 | 120.0° | 119.9° |
| H16 | C22 | C23 | H18 | 38.3° | 180.0° |
| H16 | C22 | C23 | H19 | 156.7° | 60.0° |
| H17 | C22 | C23 | H18 | 80.2° | 60.0° |
| H17 | C22 | C23 | H19 | 38.2° | 180.0° |
| H18 | C23 | N24 | H20 | 39.0° | 119.9° |
| H19 | C23 | N24 | H20 | 157.4° | 120.1° |
| H20 | N24 | C25 | H21 | 178.0° | 0.1° |
| H21 | C25 | N26 | H22 | 0.0° | 0.1° |
