2EW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C14 | doub | 1.28Å | 1.30Å | |
| C14 | C21 | sing | 1.51Å | 1.46Å | |
| C21 | N17 | sing | 1.46Å | 1.42Å | |
| N17 | C9 | sing | 1.35Å | 1.37Å | |
| C9 | O16 | doub | 1.21Å | 1.25Å | |
| C9 | C4 | sing | 1.51Å | 1.50Å | |
| O15 | C5 | doub | 1.21Å | 1.21Å | |
| C4 | C7 | sing | 1.54Å | 1.55Å | |
| C4 | C3 | sing | 1.55Å | 1.55Å | |
| C19 | C23 | sing | 1.53Å | 1.56Å | |
| C19 | N8 | sing | 1.47Å | 1.54Å | |
| C23 | O18 | sing | 1.43Å | 1.43Å | |
| C5 | C3 | sing | 1.51Å | 1.49Å | |
| C5 | N8 | sing | 1.35Å | 1.35Å | |
| O12 | S1 | doub | 1.42Å | 1.43Å | |
| C7 | N2 | sing | 1.47Å | 1.49Å | |
| C3 | C6 | sing | 1.55Å | 1.53Å | |
| N8 | C20 | sing | 1.47Å | 1.51Å | |
| S1 | O11 | doub | 1.42Å | 1.41Å | |
| S1 | N2 | sing | 1.66Å | 1.64Å | |
| S1 | C13 | sing | 1.76Å | 1.76Å | |
| O18 | C22 | sing | 1.43Å | 1.44Å | |
| N2 | C6 | sing | 1.47Å | 1.49Å | |
| C22 | C20 | sing | 1.53Å | 1.53Å | |
| C13 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N17 | H9 | sing | 0.97Å | 1.00Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | 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 | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C14 | C21 | 118.3° | 120.0° |
| C14 | N10 | H7 | 112.0° | 120.0° |
| N10 | C14 | H8 | 120.8° | 120.0° |
| C14 | C21 | N17 | 111.9° | 109.5° |
| C21 | C14 | H8 | 120.9° | 120.0° |
| C14 | C21 | H14 | 108.8° | 109.5° |
| C14 | C21 | H15 | 108.9° | 109.4° |
| C21 | N17 | C9 | 127.4° | 120.0° |
| C21 | N17 | H9 | 116.3° | 120.0° |
| N17 | C21 | H14 | 108.9° | 109.5° |
| N17 | C21 | H15 | 108.9° | 109.5° |
| N17 | C9 | O16 | 123.2° | 120.0° |
| N17 | C9 | C4 | 114.0° | 120.1° |
| C9 | N17 | H9 | 116.3° | 120.0° |
| O16 | C9 | C4 | 122.4° | 120.0° |
| C9 | C4 | C7 | 112.1° | 110.7° |
| C9 | C4 | C3 | 113.0° | 110.9° |
| C9 | C4 | H2 | 110.9° | 110.8° |
| O15 | C5 | C3 | 115.8° | 120.0° |
| O15 | C5 | N8 | 120.5° | 120.0° |
| C7 | C4 | C3 | 100.0° | 103.0° |
| C4 | C7 | N2 | 105.9° | 107.2° |
| C7 | C4 | H2 | 110.1° | 110.7° |
| C4 | C7 | H5 | 110.4° | 109.9° |
| C4 | C7 | H6 | 110.4° | 109.8° |
| C4 | C3 | C5 | 114.9° | 111.0° |
| C4 | C3 | C6 | 102.6° | 101.5° |
| C4 | C3 | H1 | 110.4° | 111.1° |
| C3 | C4 | H2 | 110.2° | 110.6° |
| C23 | C19 | N8 | 104.3° | 108.4° |
| C19 | C23 | O18 | 112.0° | 109.2° |
| C23 | C19 | H10 | 110.7° | 109.7° |
| C23 | C19 | H11 | 110.8° | 109.7° |
| C19 | C23 | H18 | 108.8° | 109.5° |
| C19 | C23 | H19 | 108.8° | 109.5° |
| C19 | N8 | C5 | 116.9° | 121.0° |
| C19 | N8 | C20 | 119.6° | 118.0° |
| N8 | C19 | H10 | 110.8° | 109.7° |
| N8 | C19 | H11 | 110.7° | 109.7° |
| C23 | O18 | C22 | 118.7° | 114.3° |
| O18 | C23 | H18 | 108.8° | 109.6° |
| O18 | C23 | H19 | 108.8° | 109.4° |
| C3 | C5 | N8 | 123.7° | 120.0° |
| C5 | C3 | C6 | 106.5° | 111.0° |
| C5 | C3 | H1 | 111.3° | 110.9° |
| C5 | N8 | C20 | 123.4° | 121.0° |
| O12 | S1 | O11 | 127.3° | 123.1° |
| O12 | S1 | N2 | 100.3° | 106.4° |
| O12 | S1 | C13 | 111.3° | 106.4° |
| C7 | N2 | S1 | 119.7° | 125.6° |
| C7 | N2 | C6 | 105.9° | 108.8° |
| N2 | C7 | H5 | 110.3° | 110.1° |
| N2 | C7 | H6 | 110.4° | 109.8° |
| C3 | C6 | N2 | 108.0° | 104.8° |
| C6 | C3 | H1 | 110.7° | 111.0° |
| C3 | C6 | H3 | 109.8° | 110.4° |
| C3 | C6 | H4 | 109.8° | 110.3° |
| N8 | C20 | C22 | 108.1° | 108.4° |
| N8 | C20 | H12 | 109.8° | 109.7° |
| N8 | C20 | H13 | 109.8° | 109.7° |
| O11 | S1 | N2 | 104.5° | 106.4° |
| O11 | S1 | C13 | 106.7° | 106.4° |
| N2 | S1 | C13 | 104.1° | 107.2° |
| S1 | N2 | C6 | 116.7° | 125.6° |
| S1 | C13 | C25 | 120.2° | 120.0° |
| S1 | C13 | C24 | 116.0° | 120.0° |
| O18 | C22 | C20 | 113.3° | 109.2° |
| O18 | C22 | H16 | 108.5° | 109.5° |
| O18 | C22 | H17 | 108.5° | 109.5° |
| N2 | C6 | H3 | 109.8° | 110.4° |
| N2 | C6 | H4 | 109.8° | 110.4° |
| C22 | C20 | H12 | 109.8° | 109.7° |
| C22 | C20 | H13 | 109.8° | 109.7° |
| C20 | C22 | H16 | 108.5° | 109.3° |
| C20 | C22 | H17 | 108.5° | 109.7° |
| C25 | C13 | C24 | 123.8° | 120.0° |
| C13 | C25 | C26 | 118.6° | 120.0° |
| C13 | C25 | H21 | 120.7° | 120.0° |
| C13 | C24 | C27 | 117.9° | 120.0° |
| C13 | C24 | H20 | 121.0° | 120.0° |
| C25 | C26 | C28 | 117.6° | 120.0° |
| C26 | C25 | H21 | 120.7° | 120.0° |
| C25 | C26 | H22 | 121.2° | 120.0° |
| C24 | C27 | C28 | 117.7° | 120.0° |
| C27 | C24 | H20 | 121.1° | 120.0° |
| C24 | C27 | H23 | 121.1° | 120.0° |
| C26 | C28 | C27 | 124.3° | 120.0° |
| C28 | C26 | H22 | 121.2° | 120.0° |
| C26 | C28 | H24 | 117.8° | 120.0° |
| C28 | C27 | H23 | 121.2° | 120.0° |
| C27 | C28 | H24 | 117.8° | 120.0° |
| H3 | C6 | H4 | 109.5° | 110.4° |
| H5 | C7 | H6 | 109.4° | 110.0° |
| H10 | C19 | H11 | 109.5° | 109.7° |
| H12 | C20 | H13 | 109.5° | 109.6° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.4° | 109.6° |
| H18 | C23 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C14 | C21 | H8 | 180.0° | 180.0° |
| N10 | C14 | C21 | N17 | 169.7° | 125.0° |
| N10 | C14 | C21 | H14 | 49.3° | 115.0° |
| N10 | C14 | C21 | H15 | 69.9° | 5.0° |
| C14 | C21 | N17 | H14 | 120.3° | 120.0° |
| C14 | C21 | N17 | H15 | 120.4° | 119.9° |
| C14 | C21 | N17 | C9 | 80.3° | 180.0° |
| C21 | C14 | N10 | H7 | 0.0° | 0.1° |
| C14 | C21 | N17 | H9 | 99.7° | 0.1° |
| C14 | C21 | H14 | H15 | 118.9° | 119.9° |
| C21 | N17 | C9 | H9 | 180.0° | 179.9° |
| C21 | N17 | C9 | O16 | 1.1° | 0.0° |
| C21 | N17 | C9 | C4 | 173.9° | 180.0° |
| N17 | C21 | C14 | H8 | 10.3° | 55.0° |
| N17 | C21 | H14 | H15 | 118.9° | 120.0° |
| N17 | C9 | O16 | C4 | 172.2° | 180.0° |
| N17 | C9 | C4 | C7 | 110.4° | 61.4° |
| N17 | C9 | C4 | C3 | 137.5° | 175.1° |
| N17 | C9 | C4 | H2 | 13.1° | 61.8° |
| C9 | N17 | C21 | H14 | 159.4° | 60.0° |
| C9 | N17 | C21 | H15 | 40.1° | 60.1° |
| O16 | C9 | C4 | C7 | 76.7° | 118.6° |
| O16 | C9 | C4 | C3 | 35.4° | 4.9° |
| O16 | C9 | C4 | H2 | 159.8° | 118.2° |
| O16 | C9 | N17 | H9 | 178.9° | 180.0° |
| C9 | C4 | C7 | C3 | 120.0° | 118.6° |
| C9 | C4 | C7 | H2 | 123.9° | 123.2° |
| C9 | C4 | C3 | H2 | 124.7° | 123.3° |
| C9 | C4 | C3 | C5 | 86.4° | 88.1° |
| C9 | C4 | C7 | N2 | 159.7° | 140.6° |
| C9 | C4 | C3 | C6 | 158.5° | 153.9° |
| C9 | C4 | C3 | H1 | 40.5° | 35.8° |
| C9 | C4 | C7 | H5 | 40.3° | 99.8° |
| C9 | C4 | C7 | H6 | 80.8° | 21.3° |
| C4 | C9 | N17 | H9 | 6.1° | 0.0° |
| O15 | C5 | C3 | C4 | 16.7° | 6.4° |
| O15 | C5 | N8 | C19 | 2.8° | 179.7° |
| O15 | C5 | C3 | N8 | 177.0° | 180.0° |
| O15 | C5 | C3 | C6 | 96.1° | 118.5° |
| O15 | C5 | N8 | C20 | 179.6° | 0.0° |
| O15 | C5 | C3 | H1 | 143.2° | 117.6° |
| C7 | C4 | C3 | H2 | 115.9° | 118.3° |
| C7 | C4 | C3 | C5 | 154.3° | 153.5° |
| C4 | C7 | N2 | H5 | 119.4° | 119.5° |
| C4 | C7 | N2 | H6 | 119.5° | 119.3° |
| C7 | C4 | C3 | C6 | 39.1° | 35.4° |
| C4 | C7 | N2 | S1 | 110.3° | 179.0° |
| C4 | C7 | N2 | C6 | 24.1° | 1.3° |
| C7 | C4 | C3 | H1 | 78.9° | 82.7° |
| C4 | C7 | H5 | H6 | 121.7° | 121.0° |
| C4 | C3 | C5 | C6 | 112.9° | 112.1° |
| C4 | C3 | C5 | H1 | 126.4° | 124.0° |
| C4 | C3 | C5 | N8 | 160.3° | 173.6° |
| C3 | C4 | C7 | N2 | 39.7° | 22.0° |
| C4 | C3 | C6 | H1 | 117.8° | 118.2° |
| C4 | C3 | C6 | N2 | 26.4° | 37.1° |
| C4 | C3 | C6 | H3 | 93.4° | 155.9° |
| C4 | C3 | C6 | H4 | 146.2° | 81.8° |
| C3 | C4 | C7 | H5 | 79.7° | 141.6° |
| C3 | C4 | C7 | H6 | 159.1° | 97.3° |
| C23 | C19 | N8 | H10 | 119.2° | 119.7° |
| C23 | C19 | N8 | H11 | 119.2° | 119.7° |
| C19 | C23 | O18 | H18 | 120.4° | 120.0° |
| C19 | C23 | O18 | H19 | 120.4° | 119.8° |
| C23 | C19 | N8 | C5 | 128.4° | 129.5° |
| C23 | C19 | N8 | C20 | 54.7° | 50.8° |
| C19 | C23 | O18 | C22 | 55.8° | 62.3° |
| C23 | C19 | H10 | H11 | 122.4° | 120.5° |
| C19 | C23 | H18 | H19 | 118.9° | 120.1° |
| N8 | C19 | C23 | O18 | 52.1° | 52.2° |
| C19 | N8 | C5 | C3 | 179.7° | 0.3° |
| C19 | N8 | C5 | C20 | 176.8° | 179.7° |
| C19 | N8 | C20 | C22 | 50.8° | 50.8° |
| N8 | C19 | H10 | H11 | 122.4° | 120.6° |
| C19 | N8 | C20 | H12 | 170.6° | 68.9° |
| C19 | N8 | C20 | H13 | 69.0° | 170.6° |
| N8 | C19 | C23 | H18 | 172.4° | 172.3° |
| N8 | C19 | C23 | H19 | 68.3° | 67.6° |
| C23 | O18 | C22 | C20 | 50.2° | 62.3° |
| O18 | C23 | C19 | H10 | 171.3° | 171.9° |
| O18 | C23 | C19 | H11 | 67.1° | 67.6° |
| C23 | O18 | C22 | H16 | 170.8° | 57.4° |
| C23 | O18 | C22 | H17 | 70.4° | 177.5° |
| O18 | C23 | H18 | H19 | 118.9° | 120.1° |
| C5 | C3 | C6 | H1 | 121.1° | 123.8° |
| C3 | C5 | N8 | C20 | 3.5° | 180.0° |
| C5 | C3 | C6 | N2 | 147.5° | 155.1° |
| C5 | C3 | C4 | H2 | 38.3° | 35.2° |
| C5 | C3 | C6 | H3 | 27.7° | 86.1° |
| C5 | C3 | C6 | H4 | 92.7° | 36.3° |
| N8 | C5 | C3 | C6 | 86.9° | 61.5° |
| C5 | N8 | C20 | C22 | 132.5° | 129.5° |
| N8 | C5 | C3 | H1 | 33.8° | 62.4° |
| C5 | N8 | C19 | H10 | 9.3° | 9.8° |
| C5 | N8 | C19 | H11 | 112.4° | 110.8° |
| C5 | N8 | C20 | H12 | 12.7° | 110.8° |
| C5 | N8 | C20 | H13 | 107.7° | 9.8° |
| O12 | S1 | N2 | C7 | 77.6° | 156.1° |
| O12 | S1 | O11 | N2 | 115.3° | 122.9° |
| O12 | S1 | O11 | C13 | 134.8° | 123.0° |
| O12 | S1 | N2 | C13 | 115.2° | 113.5° |
| O12 | S1 | N2 | C6 | 52.1° | 23.5° |
| O12 | S1 | C13 | C25 | 1.4° | 156.5° |
| O12 | S1 | C13 | C24 | 179.4° | 23.8° |
| C7 | N2 | C6 | C3 | 1.6° | 24.4° |
| C7 | N2 | S1 | O11 | 55.4° | 23.2° |
| C7 | N2 | S1 | C6 | 129.8° | 179.6° |
| C7 | N2 | S1 | C13 | 167.1° | 90.4° |
| N2 | C7 | C4 | H2 | 76.3° | 96.2° |
| C7 | N2 | C6 | H3 | 118.2° | 143.2° |
| C7 | N2 | C6 | H4 | 121.4° | 94.4° |
| N2 | C7 | H5 | H6 | 121.7° | 121.1° |
| C3 | C6 | N2 | S1 | 137.6° | 155.9° |
| C3 | C6 | N2 | H3 | 119.8° | 118.8° |
| C3 | C6 | N2 | H4 | 119.8° | 118.8° |
| C6 | C3 | C4 | H2 | 76.8° | 82.8° |
| C3 | C6 | H3 | H4 | 120.7° | 122.3° |
| N8 | C20 | C22 | O18 | 43.1° | 52.3° |
| N8 | C20 | C22 | H12 | 119.8° | 119.8° |
| N8 | C20 | C22 | H13 | 119.8° | 119.7° |
| C20 | N8 | C19 | H10 | 173.8° | 170.5° |
| C20 | N8 | C19 | H11 | 64.5° | 68.9° |
| N8 | C20 | H12 | H13 | 120.6° | 120.5° |
| N8 | C20 | C22 | H16 | 163.7° | 67.4° |
| N8 | C20 | C22 | H17 | 77.4° | 172.3° |
| O11 | S1 | N2 | C13 | 111.7° | 113.6° |
| O11 | S1 | N2 | C6 | 174.8° | 156.4° |
| O11 | S1 | C13 | C25 | 144.1° | 23.6° |
| O11 | S1 | C13 | C24 | 37.9° | 156.7° |
| N2 | S1 | C13 | C25 | 105.8° | 90.0° |
| N2 | S1 | C13 | C24 | 72.2° | 89.7° |
| S1 | N2 | C6 | H3 | 17.8° | 37.1° |
| S1 | N2 | C6 | H4 | 102.6° | 85.3° |
| S1 | N2 | C7 | H5 | 130.3° | 61.5° |
| S1 | N2 | C7 | H6 | 9.2° | 59.7° |
| C13 | S1 | N2 | C6 | 63.1° | 90.0° |
| S1 | C13 | C25 | C24 | 177.8° | 179.7° |
| S1 | C13 | C25 | C26 | 177.7° | 180.0° |
| S1 | C13 | C24 | C27 | 178.9° | 180.0° |
| S1 | C13 | C24 | H20 | 1.0° | 0.0° |
| S1 | C13 | C25 | H21 | 2.3° | 0.1° |
| O18 | C22 | C20 | H16 | 120.6° | 119.8° |
| O18 | C22 | C20 | H17 | 120.6° | 120.0° |
| O18 | C22 | C20 | H12 | 162.9° | 67.5° |
| O18 | C22 | C20 | H13 | 76.6° | 172.1° |
| O18 | C22 | H16 | H17 | 118.2° | 120.1° |
| C22 | O18 | C23 | H18 | 176.1° | 177.7° |
| C22 | O18 | C23 | H19 | 64.6° | 57.6° |
| N2 | C6 | C3 | H1 | 91.4° | 81.1° |
| N2 | C6 | H3 | H4 | 120.6° | 122.3° |
| C6 | N2 | C7 | H5 | 95.3° | 118.2° |
| C6 | N2 | C7 | H6 | 143.6° | 120.6° |
| C22 | C20 | H12 | H13 | 120.6° | 120.5° |
| C20 | C22 | H16 | H17 | 118.3° | 120.3° |
| C13 | C25 | C26 | H21 | 180.0° | 179.9° |
| C25 | C13 | C24 | C27 | 1.0° | 0.4° |
| C13 | C25 | C26 | C28 | 1.1° | 0.1° |
| C25 | C13 | C24 | H20 | 179.0° | 179.7° |
| C13 | C25 | C26 | H22 | 178.9° | 179.9° |
| C24 | C13 | C25 | C26 | 0.2° | 0.4° |
| C13 | C24 | C27 | H20 | 180.0° | 179.9° |
| C13 | C24 | C27 | C28 | 1.2° | 0.0° |
| C24 | C13 | C25 | H21 | 179.8° | 179.7° |
| C13 | C24 | C27 | H23 | 178.9° | 180.0° |
| C25 | C26 | C28 | H22 | 180.0° | 179.8° |
| C25 | C26 | C28 | C27 | 1.0° | 0.2° |
| C25 | C26 | C28 | H24 | 179.1° | 179.9° |
| C24 | C27 | C28 | C26 | 0.2° | 0.3° |
| C24 | C27 | C28 | H23 | 180.0° | 179.9° |
| C24 | C27 | C28 | H24 | 179.8° | 180.0° |
| C26 | C28 | C27 | H24 | 180.0° | 179.7° |
| C28 | C26 | C25 | H21 | 178.9° | 180.0° |
| C26 | C28 | C27 | H23 | 179.8° | 179.7° |
| C28 | C27 | C24 | H20 | 178.8° | 180.0° |
| C27 | C28 | C26 | H22 | 179.0° | 179.6° |
| H1 | C3 | C4 | H2 | 165.2° | 159.0° |
| H1 | C3 | C6 | H3 | 148.8° | 37.7° |
| H1 | C3 | C6 | H4 | 28.4° | 160.1° |
| H2 | C4 | C7 | H5 | 164.2° | 23.4° |
| H2 | C4 | C7 | H6 | 43.1° | 144.5° |
| H7 | N10 | C14 | H8 | 180.0° | 180.0° |
| H8 | C14 | C21 | H14 | 130.7° | 65.0° |
| H8 | C14 | C21 | H15 | 110.1° | 175.0° |
| H9 | N17 | C21 | H14 | 20.6° | 119.9° |
| H9 | N17 | C21 | H15 | 139.9° | 120.0° |
| H10 | C19 | C23 | H18 | 68.4° | 68.0° |
| H10 | C19 | C23 | H19 | 50.9° | 52.1° |
| H11 | C19 | C23 | H18 | 53.3° | 52.5° |
| H11 | C19 | C23 | H19 | 172.5° | 172.6° |
| H12 | C20 | C22 | H16 | 76.5° | 172.8° |
| H12 | C20 | C22 | H17 | 42.3° | 52.6° |
| H13 | C20 | C22 | H16 | 43.9° | 52.3° |
| H13 | C20 | C22 | H17 | 162.8° | 67.9° |
| H20 | C24 | C27 | H23 | 1.2° | 0.1° |
| H21 | C25 | C26 | H22 | 1.1° | 0.2° |
| H22 | C26 | C28 | H24 | 1.0° | 0.1° |
| H23 | C27 | C28 | H24 | 0.2° | 0.0° |
