2OW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | sing | 1.51Å | 1.48Å | |
| C24 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.47Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
| C25 | C19 | doub | 1.39Å | 1.44Å | Aromatic |
| N21 | C20 | doub | 1.32Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | N18 | sing | 1.40Å | 1.47Å | |
| N18 | C16 | sing | 1.35Å | 1.45Å | |
| C16 | N15 | sing | 1.35Å | 1.50Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| N15 | C14 | sing | 1.40Å | 1.45Å | |
| C14 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C26 | sing | 1.39Å | 1.37Å | Aromatic |
| F27 | C26 | sing | 1.35Å | 1.34Å | |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C09 | N08 | sing | 1.47Å | 1.46Å | |
| C07 | N08 | sing | 1.47Å | 1.43Å | |
| C07 | C06 | sing | 1.53Å | 1.48Å | |
| N08 | C28 | sing | 1.47Å | 1.44Å | |
| C28 | C29 | sing | 1.53Å | 1.48Å | |
| C06 | N05 | sing | 1.47Å | 1.43Å | |
| C29 | N05 | sing | 1.47Å | 1.41Å | |
| N05 | C03 | sing | 1.35Å | 1.44Å | |
| O02 | C03 | sing | 1.35Å | 1.38Å | |
| O02 | C01 | sing | 1.45Å | 1.34Å | |
| C03 | O04 | doub | 1.22Å | 1.28Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| N15 | H18 | sing | 0.97Å | 1.00Å | |
| N18 | H19 | sing | 0.97Å | 1.00Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C24 | 120.0° | 119.6° |
| C23 | C22 | N21 | 119.3° | 119.5° |
| C22 | C23 | H20 | 109.5° | 109.4° |
| C22 | C23 | H21 | 109.5° | 109.4° |
| C22 | C23 | H22 | 109.5° | 109.5° |
| C22 | C24 | C25 | 118.1° | 119.2° |
| C24 | C22 | N21 | 120.7° | 120.9° |
| C22 | C24 | H3 | 121.0° | 120.4° |
| C24 | C25 | C19 | 120.0° | 118.4° |
| C25 | C24 | H3 | 120.9° | 120.4° |
| C24 | C25 | H23 | 120.0° | 120.8° |
| C22 | N21 | C20 | 122.4° | 121.8° |
| C25 | C19 | C20 | 118.0° | 119.0° |
| C25 | C19 | N18 | 119.9° | 120.5° |
| C19 | C25 | H23 | 120.0° | 120.8° |
| N21 | C20 | C19 | 120.8° | 120.7° |
| N21 | C20 | H2 | 119.6° | 119.7° |
| C20 | C19 | N18 | 122.1° | 120.5° |
| C19 | C20 | H2 | 119.6° | 119.6° |
| C19 | N18 | C16 | 128.8° | 120.0° |
| C19 | N18 | H19 | 115.6° | 120.0° |
| N18 | C16 | N15 | 119.8° | 120.0° |
| N18 | C16 | O17 | 120.4° | 120.0° |
| C16 | N18 | H19 | 115.6° | 120.1° |
| N15 | C16 | O17 | 119.7° | 120.0° |
| C16 | N15 | C14 | 128.0° | 120.0° |
| C16 | N15 | H18 | 116.0° | 120.0° |
| N15 | C14 | C13 | 121.9° | 120.1° |
| N15 | C14 | C26 | 118.8° | 120.1° |
| C14 | N15 | H18 | 116.0° | 120.0° |
| C13 | C14 | C26 | 119.3° | 119.8° |
| C14 | C13 | C12 | 121.4° | 120.0° |
| C14 | C13 | H1 | 119.3° | 120.0° |
| C14 | C26 | F27 | 121.1° | 120.0° |
| C14 | C26 | C10 | 119.7° | 119.9° |
| F27 | C26 | C10 | 119.2° | 120.1° |
| C13 | C12 | C11 | 119.1° | 120.1° |
| C12 | C13 | H1 | 119.3° | 120.0° |
| C13 | C12 | H17 | 120.5° | 120.0° |
| C26 | C10 | C11 | 120.9° | 120.0° |
| C26 | C10 | C09 | 115.7° | 120.0° |
| C12 | C11 | C10 | 119.6° | 120.2° |
| C12 | C11 | H16 | 120.2° | 119.9° |
| C11 | C12 | H17 | 120.5° | 119.9° |
| C11 | C10 | C09 | 123.4° | 120.0° |
| C10 | C11 | H16 | 120.2° | 119.9° |
| C10 | C09 | N08 | 106.7° | 109.5° |
| C10 | C09 | H14 | 110.2° | 109.5° |
| C10 | C09 | H15 | 110.2° | 109.5° |
| C09 | N08 | C07 | 118.9° | 111.0° |
| C09 | N08 | C28 | 122.4° | 111.0° |
| N08 | C09 | H14 | 110.2° | 109.5° |
| N08 | C09 | H15 | 110.2° | 109.5° |
| N08 | C07 | C06 | 108.5° | 109.4° |
| C07 | N08 | C28 | 107.9° | 111.3° |
| N08 | C07 | H11 | 109.7° | 109.5° |
| N08 | C07 | H12 | 109.7° | 109.5° |
| C07 | C06 | N05 | 110.4° | 108.5° |
| C07 | C06 | H9 | 109.3° | 109.6° |
| C07 | C06 | H10 | 109.3° | 109.8° |
| C06 | C07 | H11 | 109.7° | 109.5° |
| C06 | C07 | H12 | 109.7° | 109.5° |
| N08 | C28 | C29 | 108.3° | 109.3° |
| N08 | C28 | H4 | 109.8° | 109.5° |
| N08 | C28 | H5 | 109.8° | 109.5° |
| C28 | C29 | N05 | 109.1° | 108.5° |
| C29 | C28 | H4 | 109.8° | 109.5° |
| C29 | C28 | H5 | 109.8° | 109.5° |
| C28 | C29 | H24 | 109.6° | 109.7° |
| C28 | C29 | H25 | 109.6° | 109.6° |
| C06 | N05 | C29 | 111.8° | 118.3° |
| C06 | N05 | C03 | 108.7° | 120.9° |
| N05 | C06 | H9 | 109.3° | 109.6° |
| N05 | C06 | H10 | 109.2° | 109.7° |
| C29 | N05 | C03 | 126.3° | 120.9° |
| N05 | C29 | H24 | 109.6° | 109.6° |
| N05 | C29 | H25 | 109.6° | 109.6° |
| N05 | C03 | O02 | 115.9° | 120.0° |
| N05 | C03 | O04 | 116.6° | 120.0° |
| C03 | O02 | C01 | 122.6° | 117.0° |
| O02 | C03 | O04 | 123.6° | 120.0° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.5° | 109.4° |
| O02 | C01 | H8 | 109.5° | 109.4° |
| H4 | C28 | H5 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.6° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.4° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H22 | 109.4° | 109.5° |
| H21 | C23 | H22 | 109.4° | 109.5° |
| H24 | C29 | H25 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C24 | N21 | 179.6° | 179.9° |
| C23 | C22 | C24 | C25 | 179.7° | 179.7° |
| C23 | C22 | N21 | C20 | 179.8° | 180.0° |
| C23 | C22 | C24 | H3 | 0.3° | 0.1° |
| C22 | C23 | H20 | H21 | 120.0° | 119.9° |
| C22 | C23 | H20 | H22 | 120.0° | 120.0° |
| C22 | C23 | H21 | H22 | 120.0° | 120.0° |
| C22 | C24 | C25 | H3 | 180.0° | 179.8° |
| C22 | C24 | C25 | C19 | 0.7° | 0.2° |
| C24 | C22 | N21 | C20 | 0.6° | 0.1° |
| C24 | C22 | C23 | H20 | 179.6° | 90.0° |
| C24 | C22 | C23 | H21 | 60.4° | 29.9° |
| C24 | C22 | C23 | H22 | 59.6° | 149.9° |
| C22 | C24 | C25 | H23 | 179.3° | 180.0° |
| C25 | C24 | C22 | N21 | 0.1° | 0.2° |
| C24 | C25 | C19 | H23 | 180.0° | 179.8° |
| C24 | C25 | C19 | C20 | 1.0° | 0.1° |
| C24 | C25 | C19 | N18 | 179.2° | 180.0° |
| C22 | N21 | C20 | C19 | 0.2° | 0.3° |
| C22 | N21 | C20 | H2 | 179.8° | 180.0° |
| N21 | C22 | C24 | H3 | 179.9° | 180.0° |
| N21 | C22 | C23 | H20 | 0.0° | 90.1° |
| N21 | C22 | C23 | H21 | 120.0° | 150.0° |
| N21 | C22 | C23 | H22 | 120.0° | 30.0° |
| C25 | C19 | C20 | N21 | 0.6° | 0.3° |
| C25 | C19 | C20 | N18 | 178.1° | 180.0° |
| C25 | C19 | N18 | C16 | 176.7° | 35.0° |
| C25 | C19 | C20 | H2 | 179.4° | 180.0° |
| C19 | C25 | C24 | H3 | 179.3° | 180.0° |
| C25 | C19 | N18 | H19 | 3.3° | 145.1° |
| N21 | C20 | C19 | H2 | 180.0° | 179.7° |
| N21 | C20 | C19 | N18 | 178.7° | 179.7° |
| C20 | C19 | N18 | C16 | 1.4° | 145.1° |
| C20 | C19 | N18 | H19 | 178.6° | 34.9° |
| C20 | C19 | C25 | H23 | 179.0° | 179.7° |
| C19 | N18 | C16 | H19 | 180.0° | 180.0° |
| C19 | N18 | C16 | N15 | 1.2° | 175.4° |
| C19 | N18 | C16 | O17 | 178.7° | 4.6° |
| N18 | C19 | C20 | H2 | 1.3° | 0.0° |
| N18 | C19 | C25 | H23 | 0.8° | 0.2° |
| N18 | C16 | N15 | O17 | 179.9° | 179.9° |
| N18 | C16 | N15 | C14 | 179.2° | 175.4° |
| N18 | C16 | N15 | H18 | 0.8° | 4.6° |
| C16 | N15 | C14 | H18 | 180.0° | 180.0° |
| C16 | N15 | C14 | C13 | 52.2° | 34.6° |
| C16 | N15 | C14 | C26 | 129.9° | 144.5° |
| N15 | C16 | N18 | H19 | 178.8° | 4.5° |
| O17 | C16 | N15 | C14 | 0.9° | 4.5° |
| O17 | C16 | N15 | H18 | 179.2° | 175.5° |
| O17 | C16 | N18 | H19 | 1.3° | 175.4° |
| N15 | C14 | C13 | C26 | 177.8° | 179.2° |
| N15 | C14 | C26 | F27 | 1.5° | 0.3° |
| N15 | C14 | C13 | C12 | 179.4° | 180.0° |
| N15 | C14 | C26 | C10 | 178.8° | 179.7° |
| N15 | C14 | C13 | H1 | 0.6° | 0.6° |
| C13 | C14 | C26 | F27 | 179.4° | 179.4° |
| C14 | C13 | C12 | H1 | 180.0° | 179.3° |
| C13 | C14 | C26 | C10 | 0.9° | 0.5° |
| C14 | C13 | C12 | C11 | 2.3° | 0.6° |
| C14 | C13 | C12 | H17 | 177.7° | 180.0° |
| C13 | C14 | N15 | H18 | 127.8° | 145.4° |
| C14 | C26 | F27 | C10 | 179.8° | 180.0° |
| C26 | C14 | C13 | C12 | 1.5° | 0.9° |
| C14 | C26 | C10 | C11 | 0.9° | 0.0° |
| C14 | C26 | C10 | C09 | 178.4° | 179.8° |
| C26 | C14 | C13 | H1 | 178.5° | 179.8° |
| C26 | C14 | N15 | H18 | 50.1° | 35.5° |
| F27 | C26 | C10 | C11 | 179.3° | 180.0° |
| F27 | C26 | C10 | C09 | 1.3° | 0.3° |
| C13 | C12 | C11 | H17 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 2.3° | 0.0° |
| C13 | C12 | C11 | H16 | 177.7° | 179.9° |
| C26 | C10 | C11 | C12 | 1.7° | 0.3° |
| C26 | C10 | C11 | C09 | 179.3° | 179.7° |
| C26 | C10 | C09 | N08 | 100.7° | 79.7° |
| C26 | C10 | C09 | H14 | 139.8° | 160.3° |
| C26 | C10 | C09 | H15 | 18.9° | 40.3° |
| C26 | C10 | C11 | H16 | 178.3° | 179.8° |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 177.6° | 180.0° |
| C11 | C12 | C13 | H1 | 177.7° | 179.9° |
| C11 | C10 | C09 | N08 | 78.7° | 100.0° |
| C11 | C10 | C09 | H14 | 40.9° | 20.0° |
| C11 | C10 | C09 | H15 | 161.8° | 140.0° |
| C10 | C11 | C12 | H17 | 177.7° | 179.4° |
| C10 | C09 | N08 | H14 | 119.6° | 120.0° |
| C10 | C09 | N08 | H15 | 119.6° | 120.0° |
| C10 | C09 | N08 | C07 | 111.0° | 170.0° |
| C10 | C09 | N08 | C28 | 28.9° | 65.7° |
| C10 | C09 | H14 | H15 | 121.3° | 120.0° |
| C09 | C10 | C11 | H16 | 2.4° | 0.1° |
| C09 | N08 | C07 | C28 | 145.2° | 124.2° |
| C09 | N08 | C07 | C06 | 168.4° | 172.7° |
| C09 | N08 | C28 | C29 | 142.2° | 172.7° |
| C09 | N08 | C28 | H4 | 98.0° | 67.4° |
| C09 | N08 | C28 | H5 | 22.4° | 52.7° |
| C09 | N08 | C07 | H11 | 48.6° | 67.3° |
| C09 | N08 | C07 | H12 | 71.7° | 52.8° |
| N08 | C09 | H14 | H15 | 121.3° | 120.0° |
| N08 | C07 | C06 | H11 | 119.8° | 120.0° |
| N08 | C07 | C06 | H12 | 119.8° | 120.0° |
| C07 | N08 | C28 | C29 | 74.1° | 63.1° |
| N08 | C07 | C06 | N05 | 19.1° | 53.8° |
| C07 | N08 | C28 | H4 | 45.7° | 56.8° |
| C07 | N08 | C28 | H5 | 166.1° | 176.9° |
| N08 | C07 | C06 | H9 | 139.3° | 173.5° |
| N08 | C07 | C06 | H10 | 101.0° | 66.0° |
| N08 | C07 | H11 | H12 | 120.4° | 120.1° |
| C07 | N08 | C09 | H14 | 129.4° | 50.0° |
| C07 | N08 | C09 | H15 | 8.6° | 70.0° |
| C06 | C07 | N08 | C28 | 46.4° | 63.1° |
| C07 | C06 | N05 | H9 | 120.2° | 119.7° |
| C07 | C06 | N05 | H10 | 120.1° | 119.9° |
| C07 | C06 | N05 | C29 | 66.1° | 51.2° |
| C07 | C06 | N05 | C03 | 150.0° | 128.8° |
| C07 | C06 | H9 | H10 | 119.6° | 120.6° |
| C06 | C07 | H11 | H12 | 120.5° | 120.1° |
| N08 | C28 | C29 | H4 | 119.8° | 119.9° |
| N08 | C28 | C29 | H5 | 119.8° | 120.0° |
| N08 | C28 | C29 | N05 | 27.8° | 53.8° |
| N08 | C28 | H4 | H5 | 120.6° | 120.1° |
| C28 | N08 | C07 | H11 | 166.2° | 56.8° |
| C28 | N08 | C07 | H12 | 73.5° | 176.9° |
| C28 | N08 | C09 | H14 | 90.7° | 174.3° |
| C28 | N08 | C09 | H15 | 148.5° | 54.4° |
| N08 | C28 | C29 | H24 | 147.7° | 173.5° |
| N08 | C28 | C29 | H25 | 92.2° | 65.9° |
| C28 | C29 | N05 | C06 | 38.8° | 51.2° |
| C28 | C29 | N05 | H24 | 119.9° | 119.8° |
| C28 | C29 | N05 | H25 | 120.0° | 119.7° |
| C28 | C29 | N05 | C03 | 175.0° | 128.8° |
| C29 | C28 | H4 | H5 | 120.6° | 120.1° |
| C28 | C29 | H24 | H25 | 120.2° | 120.5° |
| C06 | N05 | C29 | C03 | 136.2° | 180.0° |
| C06 | N05 | C03 | O02 | 20.3° | 180.0° |
| C06 | N05 | C03 | O04 | 138.4° | 0.0° |
| N05 | C06 | H9 | H10 | 119.6° | 120.4° |
| N05 | C06 | C07 | H11 | 100.7° | 66.1° |
| N05 | C06 | C07 | H12 | 139.0° | 173.8° |
| C06 | N05 | C29 | H24 | 81.1° | 171.0° |
| C06 | N05 | C29 | H25 | 158.8° | 68.5° |
| C29 | N05 | C03 | O02 | 157.5° | 0.0° |
| C29 | N05 | C03 | O04 | 1.1° | 180.0° |
| N05 | C29 | C28 | H4 | 92.0° | 66.1° |
| N05 | C29 | C28 | H5 | 147.6° | 173.8° |
| C29 | N05 | C06 | H9 | 173.7° | 170.9° |
| C29 | N05 | C06 | H10 | 54.0° | 68.7° |
| N05 | C29 | H24 | H25 | 120.2° | 120.4° |
| N05 | C03 | O02 | O04 | 157.0° | 180.0° |
| N05 | C03 | O02 | C01 | 148.1° | 180.0° |
| C03 | N05 | C06 | H9 | 29.8° | 9.1° |
| C03 | N05 | C06 | H10 | 89.9° | 111.3° |
| C03 | N05 | C29 | H24 | 55.1° | 9.1° |
| C03 | N05 | C29 | H25 | 65.0° | 111.5° |
| C03 | O02 | C01 | H6 | 180.0° | 180.0° |
| C03 | O02 | C01 | H7 | 60.0° | 60.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| C01 | O02 | C03 | O04 | 9.0° | 0.0° |
| O02 | C01 | H6 | H7 | 120.0° | 119.9° |
| O02 | C01 | H6 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| H1 | C13 | C12 | H17 | 2.3° | 0.6° |
| H3 | C24 | C25 | H23 | 0.7° | 0.2° |
| H4 | C28 | C29 | H24 | 27.9° | 53.6° |
| H4 | C28 | C29 | H25 | 148.0° | 174.2° |
| H5 | C28 | C29 | H24 | 92.5° | 66.5° |
| H5 | C28 | C29 | H25 | 27.6° | 54.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H9 | C06 | C07 | H11 | 19.5° | 53.6° |
| H9 | C06 | C07 | H12 | 100.9° | 66.5° |
| H10 | C06 | C07 | H11 | 139.2° | 174.1° |
| H10 | C06 | C07 | H12 | 18.9° | 54.0° |
| H16 | C11 | C12 | H17 | 2.3° | 0.5° |
| H20 | C23 | H21 | H22 | 120.0° | 120.1° |
