8GU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N21 | sing | 1.35Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| O29 | C28 | doub | 1.22Å | 1.21Å | |
| C18 | C19 | sing | 1.46Å | 1.46Å | |
| C18 | C17 | doub | 1.36Å | 1.34Å | |
| C19 | C23 | sing | 1.48Å | 1.45Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.44Å | Aromatic |
| C22 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C17 | sing | 1.42Å | 1.51Å | |
| C28 | C06 | sing | 1.47Å | 1.47Å | |
| C17 | O16 | sing | 1.35Å | 1.40Å | |
| C23 | N24 | doub | 1.33Å | 1.37Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
| O16 | C07 | sing | 1.35Å | 1.36Å | |
| N24 | C25 | sing | 1.32Å | 1.34Å | Aromatic |
| C05 | C04 | doub | 1.37Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C03 | doub | 1.39Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.51Å | |
| C03 | O02 | sing | 1.36Å | 1.39Å | |
| C15 | N10 | sing | 1.47Å | 1.50Å | |
| C15 | C14 | sing | 1.53Å | 1.56Å | |
| C09 | N10 | sing | 1.47Å | 1.56Å | |
| N10 | C11 | sing | 1.47Å | 1.52Å | |
| C14 | N13 | sing | 1.47Å | 1.50Å | |
| O02 | C01 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| N13 | C12 | sing | 1.47Å | 1.51Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| N13 | H17 | sing | 1.01Å | 1.00Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| N21 | H22 | sing | 0.97Å | 1.00Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N21 | C20 | C19 | 110.4° | 109.5° |
| C20 | N21 | C22 | 108.8° | 110.5° |
| N21 | C20 | H3 | 124.8° | 125.3° |
| C20 | N21 | H22 | 125.6° | 124.7° |
| C20 | C19 | C18 | 124.0° | 126.8° |
| C20 | C19 | C23 | 106.5° | 106.3° |
| C19 | C20 | H3 | 124.8° | 125.2° |
| N21 | C22 | C23 | 107.6° | 107.9° |
| N21 | C22 | C27 | 129.9° | 133.3° |
| C22 | N21 | H22 | 125.6° | 124.8° |
| O29 | C28 | C17 | 127.6° | 127.3° |
| O29 | C28 | C06 | 127.7° | 127.5° |
| C19 | C18 | C17 | 130.2° | 120.0° |
| C18 | C19 | C23 | 129.5° | 126.9° |
| C19 | C18 | H21 | 114.9° | 120.0° |
| C18 | C17 | C28 | 128.1° | 125.8° |
| C18 | C17 | O16 | 124.9° | 125.8° |
| C17 | C18 | H21 | 114.9° | 120.0° |
| C19 | C23 | C22 | 106.7° | 105.8° |
| C19 | C23 | N24 | 133.7° | 133.6° |
| C23 | C22 | C27 | 122.6° | 118.8° |
| C22 | C23 | N24 | 119.6° | 120.6° |
| C22 | C27 | C26 | 116.7° | 118.3° |
| C22 | C27 | H24 | 121.6° | 120.8° |
| C17 | C28 | C06 | 104.7° | 105.2° |
| C28 | C17 | O16 | 107.0° | 108.5° |
| C28 | C06 | C05 | 133.0° | 133.5° |
| C28 | C06 | C07 | 106.8° | 106.1° |
| C17 | O16 | C07 | 110.1° | 111.4° |
| C23 | N24 | C25 | 116.6° | 121.4° |
| C27 | C26 | C25 | 118.4° | 119.7° |
| C27 | C26 | H4 | 120.8° | 120.2° |
| C26 | C27 | H24 | 121.6° | 120.9° |
| C05 | C06 | C07 | 120.1° | 120.4° |
| C06 | C05 | C04 | 119.8° | 119.9° |
| C06 | C05 | H9 | 120.1° | 120.1° |
| C06 | C07 | O16 | 111.3° | 108.8° |
| C06 | C07 | C08 | 121.9° | 119.1° |
| O16 | C07 | C08 | 126.7° | 132.1° |
| N24 | C25 | C26 | 126.1° | 121.2° |
| N24 | C25 | H23 | 116.9° | 119.4° |
| C05 | C04 | C03 | 120.3° | 120.2° |
| C05 | C04 | H8 | 119.8° | 119.9° |
| C04 | C05 | H9 | 120.1° | 120.1° |
| C25 | C26 | H4 | 120.8° | 120.2° |
| C26 | C25 | H23 | 117.0° | 119.4° |
| C07 | C08 | C03 | 116.6° | 119.9° |
| C07 | C08 | C09 | 122.0° | 120.0° |
| C04 | C03 | C08 | 121.2° | 120.6° |
| C04 | C03 | O02 | 123.2° | 119.7° |
| C03 | C04 | H8 | 119.8° | 119.9° |
| C03 | C08 | C09 | 121.4° | 120.1° |
| C08 | C03 | O02 | 115.6° | 119.7° |
| C08 | C09 | N10 | 117.1° | 109.4° |
| C08 | C09 | H10 | 107.5° | 109.5° |
| C08 | C09 | H11 | 107.5° | 109.5° |
| C03 | O02 | C01 | 122.6° | 117.0° |
| N10 | C15 | C14 | 111.8° | 109.4° |
| C15 | N10 | C09 | 117.6° | 111.0° |
| C15 | N10 | C11 | 107.7° | 110.8° |
| N10 | C15 | H1 | 108.9° | 109.5° |
| N10 | C15 | H2 | 108.9° | 109.6° |
| C15 | C14 | N13 | 110.7° | 109.3° |
| C14 | C15 | H1 | 108.9° | 109.4° |
| C14 | C15 | H2 | 108.9° | 109.5° |
| C15 | C14 | H19 | 109.2° | 109.4° |
| C15 | C14 | H20 | 109.2° | 109.5° |
| C09 | N10 | C11 | 104.9° | 111.0° |
| N10 | C09 | H10 | 107.6° | 109.4° |
| N10 | C09 | H11 | 107.5° | 109.5° |
| N10 | C11 | C12 | 112.8° | 109.4° |
| N10 | C11 | H13 | 108.6° | 109.5° |
| N10 | C11 | H14 | 108.6° | 109.5° |
| C14 | N13 | C12 | 108.9° | 110.9° |
| C14 | N13 | H17 | 109.6° | 111.0° |
| N13 | C14 | H19 | 109.2° | 109.5° |
| N13 | C14 | H20 | 109.1° | 109.6° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| C11 | C12 | N13 | 108.9° | 109.4° |
| C12 | C11 | H13 | 108.6° | 109.5° |
| C12 | C11 | H14 | 108.6° | 109.5° |
| C11 | C12 | H15 | 109.6° | 109.5° |
| C11 | C12 | H16 | 109.6° | 109.5° |
| N13 | C12 | H15 | 109.6° | 109.5° |
| N13 | C12 | H16 | 109.6° | 109.6° |
| C12 | N13 | H17 | 109.6° | 111.0° |
| H1 | C15 | H2 | 109.4° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H10 | C09 | H11 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | C20 | C19 | H3 | 180.0° | 179.7° |
| C20 | N21 | C22 | H22 | 180.0° | 180.0° |
| N21 | C20 | C19 | C18 | 179.9° | 180.0° |
| N21 | C20 | C19 | C23 | 0.4° | 0.0° |
| C20 | N21 | C22 | C23 | 0.0° | 0.0° |
| C20 | N21 | C22 | C27 | 179.9° | 180.0° |
| C19 | C20 | N21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C18 | C23 | 179.5° | 180.0° |
| C20 | C19 | C18 | C17 | 169.9° | 0.1° |
| C20 | C19 | C23 | C22 | 0.3° | 0.0° |
| C20 | C19 | C23 | N24 | 179.9° | 180.0° |
| C20 | C19 | C18 | H21 | 10.2° | 180.0° |
| C19 | C20 | N21 | H22 | 179.7° | 180.0° |
| N21 | C22 | C23 | C19 | 0.2° | 0.0° |
| N21 | C22 | C23 | C27 | 179.8° | 180.0° |
| N21 | C22 | C23 | N24 | 179.9° | 180.0° |
| N21 | C22 | C27 | C26 | 179.9° | 179.9° |
| C22 | N21 | C20 | H3 | 179.7° | 179.7° |
| N21 | C22 | C27 | H24 | 0.1° | 0.0° |
| O29 | C28 | C17 | C18 | 0.1° | 0.2° |
| O29 | C28 | C17 | C06 | 179.9° | 179.9° |
| O29 | C28 | C17 | O16 | 179.8° | 180.0° |
| O29 | C28 | C06 | C05 | 0.5° | 0.0° |
| O29 | C28 | C06 | C07 | 179.9° | 180.0° |
| C19 | C18 | C17 | H21 | 180.0° | 179.9° |
| C18 | C19 | C23 | C22 | 179.9° | 180.0° |
| C19 | C18 | C17 | C28 | 179.4° | 179.8° |
| C19 | C18 | C17 | O16 | 0.3° | 0.1° |
| C18 | C19 | C23 | N24 | 0.5° | 0.0° |
| C18 | C19 | C20 | H3 | 0.0° | 0.3° |
| C17 | C18 | C19 | C23 | 9.6° | 179.9° |
| C18 | C17 | C28 | O16 | 179.8° | 179.8° |
| C18 | C17 | C28 | C06 | 179.9° | 179.8° |
| C18 | C17 | O16 | C07 | 179.8° | 179.8° |
| C19 | C23 | C22 | N24 | 179.7° | 180.0° |
| C19 | C23 | C22 | C27 | 179.6° | 180.0° |
| C19 | C23 | N24 | C25 | 179.5° | 180.0° |
| C23 | C19 | C20 | H3 | 179.6° | 179.7° |
| C23 | C19 | C18 | H21 | 170.4° | 0.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.0° |
| C22 | C23 | N24 | C25 | 0.0° | 0.0° |
| C23 | C22 | N21 | H22 | 180.0° | 180.0° |
| C23 | C22 | C27 | H24 | 179.9° | 180.0° |
| C27 | C22 | C23 | N24 | 0.0° | 0.0° |
| C22 | C27 | C26 | H24 | 180.0° | 180.0° |
| C22 | C27 | C26 | C25 | 0.3° | 0.1° |
| C22 | C27 | C26 | H4 | 179.7° | 180.0° |
| C27 | C22 | N21 | H22 | 0.1° | 0.0° |
| C17 | C28 | C06 | C05 | 179.5° | 180.0° |
| C17 | C28 | C06 | C07 | 0.2° | 0.1° |
| C28 | C17 | O16 | C07 | 0.4° | 0.0° |
| C28 | C17 | C18 | H21 | 0.6° | 0.2° |
| C06 | C28 | C17 | O16 | 0.1° | 0.1° |
| C28 | C06 | C05 | C07 | 179.3° | 180.0° |
| C28 | C06 | C07 | O16 | 0.4° | 0.0° |
| C28 | C06 | C05 | C04 | 179.9° | 180.0° |
| C28 | C06 | C07 | C08 | 179.5° | 180.0° |
| C28 | C06 | C05 | H9 | 0.2° | 0.0° |
| C17 | O16 | C07 | C06 | 0.5° | 0.0° |
| C17 | O16 | C07 | C08 | 179.4° | 179.9° |
| O16 | C17 | C18 | H21 | 179.7° | 180.0° |
| C23 | N24 | C25 | C26 | 0.2° | 0.0° |
| C23 | N24 | C25 | H23 | 179.8° | 180.0° |
| C27 | C26 | C25 | N24 | 0.3° | 0.0° |
| C27 | C26 | C25 | H4 | 180.0° | 179.9° |
| C27 | C26 | C25 | H23 | 179.7° | 179.9° |
| C05 | C06 | C07 | O16 | 179.9° | 180.0° |
| C06 | C05 | C04 | H9 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | C03 | 0.7° | 0.1° |
| C06 | C05 | C04 | H8 | 179.3° | 180.0° |
| C06 | C07 | O16 | C08 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.6° | 0.0° |
| C06 | C07 | C08 | C03 | 0.3° | 0.0° |
| C06 | C07 | C08 | C09 | 179.2° | 180.0° |
| C07 | C06 | C05 | H9 | 179.5° | 180.0° |
| O16 | C07 | C08 | C03 | 179.7° | 180.0° |
| O16 | C07 | C08 | C09 | 0.8° | 0.1° |
| N24 | C25 | C26 | H23 | 180.0° | 180.0° |
| N24 | C25 | C26 | H4 | 179.7° | 179.9° |
| C05 | C04 | C03 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | C08 | 0.3° | 0.1° |
| C05 | C04 | C03 | O02 | 179.4° | 180.0° |
| C25 | C26 | C27 | H24 | 179.8° | 180.0° |
| C07 | C08 | C03 | C04 | 0.2° | 0.0° |
| C07 | C08 | C03 | C09 | 178.9° | 180.0° |
| C07 | C08 | C03 | O02 | 179.9° | 180.0° |
| C07 | C08 | C09 | N10 | 85.5° | 90.0° |
| C07 | C08 | C09 | H10 | 153.4° | 150.0° |
| C07 | C08 | C09 | H11 | 35.6° | 30.0° |
| C04 | C03 | C08 | O02 | 179.7° | 180.0° |
| C04 | C03 | C08 | C09 | 179.1° | 179.9° |
| C04 | C03 | O02 | C01 | 13.7° | 0.0° |
| C03 | C04 | C05 | H9 | 179.4° | 180.0° |
| C03 | C08 | C09 | N10 | 93.4° | 89.9° |
| C08 | C03 | O02 | C01 | 166.6° | 180.0° |
| C08 | C03 | C04 | H8 | 179.7° | 180.0° |
| C03 | C08 | C09 | H10 | 27.7° | 30.0° |
| C03 | C08 | C09 | H11 | 145.5° | 150.0° |
| C09 | C08 | C03 | O02 | 1.2° | 0.0° |
| C08 | C09 | N10 | C15 | 47.1° | 170.0° |
| C08 | C09 | N10 | H10 | 121.1° | 120.0° |
| C08 | C09 | N10 | H11 | 121.1° | 120.0° |
| C08 | C09 | N10 | C11 | 72.5° | 66.3° |
| C08 | C09 | H10 | H11 | 116.5° | 120.0° |
| C03 | O02 | C01 | H5 | 180.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 180.0° |
| O02 | C03 | C04 | H8 | 0.6° | 0.0° |
| N10 | C15 | C14 | H1 | 120.4° | 120.0° |
| N10 | C15 | C14 | H2 | 120.3° | 120.0° |
| C15 | N10 | C09 | C11 | 119.6° | 123.7° |
| N10 | C15 | C14 | N13 | 58.4° | 58.4° |
| C15 | N10 | C11 | C12 | 57.3° | 59.3° |
| N10 | C15 | H1 | H2 | 118.9° | 120.1° |
| C15 | N10 | C09 | H10 | 168.2° | 50.1° |
| C15 | N10 | C09 | H11 | 74.0° | 70.0° |
| C15 | N10 | C11 | H13 | 63.2° | 60.7° |
| C15 | N10 | C11 | H14 | 177.8° | 179.3° |
| N10 | C15 | C14 | H19 | 61.8° | 61.5° |
| N10 | C15 | C14 | H20 | 178.6° | 178.4° |
| C14 | C15 | N10 | C09 | 173.2° | 176.8° |
| C14 | C15 | N10 | C11 | 55.0° | 59.3° |
| C15 | C14 | N13 | H19 | 120.2° | 119.9° |
| C15 | C14 | N13 | H20 | 120.2° | 120.0° |
| C15 | C14 | N13 | C12 | 59.2° | 59.3° |
| C14 | C15 | H1 | H2 | 118.9° | 120.0° |
| C15 | C14 | N13 | H17 | 179.1° | 176.8° |
| C15 | C14 | H19 | H20 | 119.4° | 120.0° |
| C09 | N10 | C11 | C12 | 176.7° | 176.8° |
| C09 | N10 | C15 | H1 | 66.5° | 56.9° |
| C09 | N10 | C15 | H2 | 52.8° | 63.2° |
| N10 | C09 | H10 | H11 | 116.6° | 120.0° |
| C09 | N10 | C11 | H13 | 62.8° | 63.2° |
| C09 | N10 | C11 | H14 | 56.2° | 56.9° |
| N10 | C11 | C12 | H13 | 120.5° | 120.0° |
| N10 | C11 | C12 | H14 | 120.5° | 120.0° |
| N10 | C11 | C12 | N13 | 60.4° | 58.4° |
| C11 | N10 | C15 | H1 | 175.4° | 179.3° |
| C11 | N10 | C15 | H2 | 65.3° | 60.7° |
| C11 | N10 | C09 | H10 | 48.6° | 173.8° |
| C11 | N10 | C09 | H11 | 166.4° | 53.8° |
| N10 | C11 | H13 | H14 | 118.5° | 120.0° |
| N10 | C11 | C12 | H15 | 179.7° | 178.4° |
| N10 | C11 | C12 | H16 | 59.5° | 61.6° |
| C14 | N13 | C12 | C11 | 59.8° | 59.3° |
| C14 | N13 | C12 | H17 | 119.9° | 123.8° |
| N13 | C14 | C15 | H1 | 178.8° | 178.4° |
| N13 | C14 | C15 | H2 | 61.9° | 61.6° |
| C14 | N13 | C12 | H15 | 179.7° | 179.3° |
| C14 | N13 | C12 | H16 | 60.1° | 60.6° |
| N13 | C14 | H19 | H20 | 119.4° | 120.2° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C11 | C12 | N13 | H15 | 119.9° | 119.9° |
| C11 | C12 | N13 | H16 | 119.9° | 120.0° |
| C12 | C11 | H13 | H14 | 118.5° | 120.1° |
| C11 | C12 | H15 | H16 | 120.3° | 120.0° |
| C11 | C12 | N13 | H17 | 179.7° | 176.8° |
| N13 | C12 | C11 | H13 | 60.1° | 61.5° |
| N13 | C12 | C11 | H14 | 179.1° | 178.4° |
| N13 | C12 | H15 | H16 | 120.2° | 120.1° |
| C12 | N13 | C14 | H19 | 61.0° | 60.6° |
| C12 | N13 | C14 | H20 | 179.4° | 179.3° |
| H1 | C15 | C14 | H19 | 58.6° | 58.4° |
| H1 | C15 | C14 | H20 | 61.0° | 61.6° |
| H2 | C15 | C14 | H19 | 177.9° | 178.4° |
| H2 | C15 | C14 | H20 | 58.3° | 58.4° |
| H3 | C20 | N21 | H22 | 0.3° | 0.3° |
| H4 | C26 | C25 | H23 | 0.3° | 0.0° |
| H4 | C26 | C27 | H24 | 0.2° | 0.1° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H8 | C04 | C05 | H9 | 0.6° | 0.0° |
| H13 | C11 | C12 | H15 | 59.8° | 58.4° |
| H13 | C11 | C12 | H16 | 179.9° | 178.4° |
| H14 | C11 | C12 | H15 | 59.2° | 61.7° |
| H14 | C11 | C12 | H16 | 61.0° | 58.4° |
| H15 | C12 | N13 | H17 | 60.4° | 56.9° |
| H16 | C12 | N13 | H17 | 59.7° | 63.2° |
| H17 | N13 | C14 | H19 | 58.9° | 63.3° |
| H17 | N13 | C14 | H20 | 60.7° | 56.9° |
