A1EK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C7 | C6 | sing | 1.55Å | 1.53Å | |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | C33 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N5 | sing | 1.47Å | 1.48Å | |
| C6 | C15 | sing | 1.54Å | 1.52Å | |
| C4 | N5 | sing | 1.38Å | 1.38Å | |
| C4 | C32 | doub | 1.40Å | 1.42Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.39Å | 1.41Å | Aromatic |
| C33 | N34 | sing | 1.39Å | 1.33Å | |
| N5 | C16 | sing | 1.35Å | 1.39Å | |
| N9 | C10 | sing | 1.35Å | 1.41Å | |
| N9 | C15 | sing | 1.47Å | 1.47Å | |
| O11 | C10 | doub | 1.22Å | 1.23Å | |
| C32 | N18 | sing | 1.39Å | 1.39Å | |
| C30 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N18 | sing | 1.35Å | 1.40Å | |
| C16 | O17 | doub | 1.22Å | 1.22Å | |
| N18 | C19 | sing | 1.40Å | 1.44Å | |
| C10 | C12 | sing | 1.43Å | 1.45Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.40Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| O23 | C24 | sing | 1.36Å | 1.40Å | |
| C12 | C13 | trip | 1.17Å | 1.19Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.46Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| N34 | H21 | sing | 0.97Å | 1.00Å | |
| N34 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 102.3° | 101.6° |
| C7 | C8 | N9 | 103.3° | 104.8° |
| C8 | C7 | H2 | 111.2° | 111.0° |
| C8 | C7 | H3 | 111.2° | 111.0° |
| C7 | C8 | H4 | 111.0° | 110.4° |
| C7 | C8 | H5 | 111.0° | 110.4° |
| C7 | C6 | N5 | 114.6° | 110.7° |
| C7 | C6 | C15 | 101.7° | 102.9° |
| C6 | C7 | H2 | 111.2° | 111.0° |
| C6 | C7 | H3 | 111.2° | 111.0° |
| C7 | C6 | H20 | 108.2° | 110.7° |
| C8 | N9 | C10 | 125.0° | 125.7° |
| C8 | N9 | C15 | 111.2° | 108.7° |
| N9 | C8 | H4 | 111.0° | 110.3° |
| N9 | C8 | H5 | 111.0° | 110.3° |
| N3 | C2 | N1 | 128.6° | 122.3° |
| C2 | N3 | C4 | 112.3° | 120.6° |
| N3 | C2 | H1 | 115.7° | 118.8° |
| C2 | N1 | C33 | 118.7° | 120.9° |
| N1 | C2 | H1 | 115.7° | 118.9° |
| N3 | C4 | N5 | 127.2° | 134.1° |
| N3 | C4 | C32 | 125.7° | 119.0° |
| N1 | C33 | C32 | 119.0° | 118.6° |
| N1 | C33 | N34 | 117.3° | 120.7° |
| N5 | C6 | C15 | 114.8° | 110.7° |
| C6 | N5 | C4 | 125.4° | 125.7° |
| C6 | N5 | C16 | 124.5° | 125.7° |
| N5 | C6 | H20 | 108.8° | 110.6° |
| C6 | C15 | N9 | 103.1° | 107.2° |
| C6 | C15 | H9 | 111.0° | 109.9° |
| C6 | C15 | H10 | 111.0° | 109.9° |
| C15 | C6 | H20 | 108.3° | 110.9° |
| N5 | C4 | C32 | 107.1° | 106.9° |
| C4 | N5 | C16 | 109.9° | 108.6° |
| C4 | C32 | C33 | 115.7° | 118.6° |
| C4 | C32 | N18 | 106.9° | 106.9° |
| C30 | C31 | C19 | 120.3° | 120.0° |
| C31 | C30 | C22 | 119.8° | 120.0° |
| C31 | C30 | H18 | 120.1° | 120.0° |
| C30 | C31 | H19 | 119.9° | 120.0° |
| C31 | C19 | N18 | 119.8° | 120.0° |
| C31 | C19 | C20 | 119.7° | 120.0° |
| C19 | C31 | H19 | 119.8° | 120.0° |
| C32 | C33 | N34 | 123.7° | 120.7° |
| C33 | C32 | N18 | 137.3° | 134.5° |
| C33 | N34 | H21 | 109.5° | 120.0° |
| C33 | N34 | H22 | 109.5° | 120.0° |
| N5 | C16 | N18 | 106.7° | 109.6° |
| N5 | C16 | O17 | 127.8° | 125.2° |
| C10 | N9 | C15 | 123.8° | 125.6° |
| N9 | C10 | O11 | 122.6° | 120.0° |
| N9 | C10 | C12 | 116.4° | 120.0° |
| N9 | C15 | H9 | 111.0° | 109.9° |
| N9 | C15 | H10 | 111.0° | 110.0° |
| O11 | C10 | C12 | 121.0° | 120.0° |
| C32 | N18 | C16 | 109.3° | 108.1° |
| C32 | N18 | C19 | 126.7° | 126.0° |
| C30 | C22 | O23 | 116.8° | 120.0° |
| C30 | C22 | C21 | 120.2° | 120.0° |
| C22 | C30 | H18 | 120.1° | 120.0° |
| N18 | C16 | O17 | 125.5° | 125.2° |
| C16 | N18 | C19 | 123.5° | 126.0° |
| N18 | C19 | C20 | 120.3° | 120.0° |
| C10 | C12 | C13 | 174.3° | 179.9° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C19 | C20 | H11 | 120.0° | 120.0° |
| O23 | C22 | C21 | 123.1° | 120.0° |
| C22 | O23 | C24 | 120.2° | 118.0° |
| C22 | C21 | C20 | 119.9° | 120.0° |
| C22 | C21 | H12 | 120.1° | 120.0° |
| O23 | C24 | C25 | 118.9° | 120.1° |
| O23 | C24 | C29 | 120.5° | 120.1° |
| C12 | C13 | C14 | 174.2° | 180.0° |
| C21 | C20 | H11 | 119.9° | 120.0° |
| C20 | C21 | H12 | 120.1° | 120.0° |
| C24 | C25 | C26 | 119.4° | 120.0° |
| C25 | C24 | C29 | 120.6° | 119.9° |
| C24 | C25 | H13 | 120.3° | 120.0° |
| C25 | C26 | C27 | 120.4° | 120.0° |
| C26 | C25 | H13 | 120.3° | 120.0° |
| C25 | C26 | H14 | 119.8° | 120.0° |
| C24 | C29 | C28 | 119.2° | 119.9° |
| C24 | C29 | H17 | 120.4° | 120.0° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.4° | 109.4° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C26 | C27 | C28 | 119.8° | 120.1° |
| C27 | C26 | H14 | 119.8° | 120.0° |
| C26 | C27 | H15 | 120.1° | 119.9° |
| C29 | C28 | C27 | 120.5° | 120.1° |
| C29 | C28 | H16 | 119.8° | 119.9° |
| C28 | C29 | H17 | 120.4° | 120.0° |
| C28 | C27 | H15 | 120.1° | 120.0° |
| C27 | C28 | H16 | 119.7° | 120.0° |
| H2 | C7 | H3 | 109.5° | 110.9° |
| H4 | C8 | H5 | 109.5° | 110.4° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.9° |
| H21 | N34 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H2 | 118.9° | 118.1° |
| C8 | C7 | C6 | H3 | 118.9° | 118.1° |
| C7 | C8 | N9 | H4 | 119.0° | 118.9° |
| C7 | C8 | N9 | H5 | 119.0° | 118.9° |
| C8 | C7 | C6 | N5 | 167.2° | 153.9° |
| C8 | C7 | C6 | C15 | 42.8° | 35.5° |
| C7 | C8 | N9 | C10 | 169.8° | 156.0° |
| C7 | C8 | N9 | C15 | 10.6° | 24.2° |
| C8 | C7 | H2 | H3 | 123.3° | 123.9° |
| C7 | C8 | H4 | H5 | 122.9° | 122.4° |
| C8 | C7 | C6 | H20 | 71.2° | 83.0° |
| C6 | C7 | C8 | N9 | 32.9° | 37.0° |
| C7 | C6 | N5 | C15 | 117.2° | 113.5° |
| C7 | C6 | N5 | H20 | 121.3° | 123.1° |
| C7 | C6 | C15 | H20 | 113.9° | 118.4° |
| C7 | C6 | N5 | C4 | 115.1° | 120.0° |
| C7 | C6 | N5 | C16 | 59.0° | 60.0° |
| C7 | C6 | C15 | N9 | 36.0° | 22.1° |
| C6 | C7 | H2 | H3 | 123.3° | 123.9° |
| C6 | C7 | C8 | H4 | 151.9° | 155.8° |
| C6 | C7 | C8 | H5 | 86.1° | 81.8° |
| C7 | C6 | C15 | H9 | 155.0° | 141.6° |
| C7 | C6 | C15 | H10 | 82.9° | 97.4° |
| C8 | N9 | C15 | C6 | 16.1° | 1.1° |
| C8 | N9 | C10 | C15 | 179.5° | 179.9° |
| C8 | N9 | C10 | O11 | 18.8° | 180.0° |
| C8 | N9 | C10 | C12 | 161.3° | 0.0° |
| N9 | C8 | C7 | H2 | 151.8° | 155.1° |
| N9 | C8 | C7 | H3 | 85.9° | 81.1° |
| N9 | C8 | H4 | H5 | 122.9° | 122.2° |
| C8 | N9 | C15 | H9 | 135.1° | 118.3° |
| C8 | N9 | C15 | H10 | 102.9° | 120.5° |
| N3 | C2 | N1 | H1 | 180.0° | 180.0° |
| N3 | C2 | N1 | C33 | 1.4° | 0.0° |
| C2 | N3 | C4 | N5 | 177.4° | 180.0° |
| C2 | N3 | C4 | C32 | 0.0° | 0.0° |
| N1 | C2 | N3 | C4 | 1.3° | 0.0° |
| C2 | N1 | C33 | C32 | 0.1° | 0.0° |
| C2 | N1 | C33 | N34 | 178.4° | 180.0° |
| N3 | C4 | N5 | C6 | 3.3° | 0.0° |
| N3 | C4 | N5 | C32 | 177.8° | 180.0° |
| N3 | C4 | C32 | C33 | 1.0° | 0.0° |
| N3 | C4 | N5 | C16 | 178.1° | 180.0° |
| N3 | C4 | C32 | N18 | 177.2° | 180.0° |
| C4 | N3 | C2 | H1 | 178.7° | 180.0° |
| N1 | C33 | C32 | C4 | 0.9° | 0.0° |
| N1 | C33 | C32 | N34 | 178.5° | 180.0° |
| N1 | C33 | C32 | N18 | 176.6° | 180.0° |
| C33 | N1 | C2 | H1 | 178.6° | 179.9° |
| N1 | C33 | N34 | H21 | 0.0° | 5.8° |
| N1 | C33 | N34 | H22 | 120.0° | 174.2° |
| N5 | C6 | C15 | H20 | 121.8° | 123.2° |
| C6 | N5 | C4 | C16 | 174.8° | 180.0° |
| C6 | N5 | C4 | C32 | 174.5° | 180.0° |
| N5 | C6 | C15 | N9 | 160.3° | 140.5° |
| C6 | N5 | C16 | N18 | 173.7° | 179.9° |
| C6 | N5 | C16 | O17 | 7.6° | 0.0° |
| N5 | C6 | C7 | H2 | 74.0° | 88.0° |
| N5 | C6 | C7 | H3 | 48.3° | 35.8° |
| N5 | C6 | C15 | H9 | 80.7° | 100.0° |
| N5 | C6 | C15 | H10 | 41.4° | 21.0° |
| C15 | C6 | N5 | C4 | 127.8° | 126.5° |
| C15 | C6 | N5 | C16 | 58.2° | 53.5° |
| C6 | C15 | N9 | C10 | 163.4° | 179.0° |
| C6 | C15 | N9 | H9 | 119.0° | 119.4° |
| C6 | C15 | N9 | H10 | 119.0° | 119.4° |
| C15 | C6 | C7 | H2 | 161.6° | 153.6° |
| C15 | C6 | C7 | H3 | 76.1° | 82.6° |
| C6 | C15 | H9 | H10 | 123.0° | 121.0° |
| N5 | C4 | C32 | C33 | 178.9° | 180.0° |
| N5 | C4 | C32 | N18 | 0.7° | 0.0° |
| C4 | N5 | C16 | N18 | 1.1° | 0.0° |
| C4 | N5 | C16 | O17 | 177.6° | 179.9° |
| C4 | N5 | C6 | H20 | 6.2° | 3.1° |
| C4 | C32 | C33 | N18 | 177.5° | 180.0° |
| C4 | C32 | C33 | N34 | 179.4° | 180.0° |
| C32 | C4 | N5 | C16 | 0.3° | 0.0° |
| C4 | C32 | N18 | C16 | 1.3° | 0.1° |
| C4 | C32 | N18 | C19 | 170.4° | 180.0° |
| C30 | C31 | C19 | H19 | 180.0° | 179.9° |
| C31 | C30 | C22 | H18 | 180.0° | 179.9° |
| C30 | C31 | C19 | N18 | 175.6° | 179.8° |
| C30 | C31 | C19 | C20 | 0.2° | 0.0° |
| C31 | C30 | C22 | O23 | 179.1° | 180.0° |
| C31 | C30 | C22 | C21 | 0.1° | 0.1° |
| C31 | C19 | N18 | C32 | 57.9° | 68.0° |
| C19 | C31 | C30 | C22 | 0.1° | 0.1° |
| C31 | C19 | N18 | C16 | 112.8° | 112.1° |
| C31 | C19 | N18 | C20 | 175.8° | 179.8° |
| C31 | C19 | C20 | C21 | 0.2° | 0.0° |
| C31 | C19 | C20 | H11 | 179.8° | 180.0° |
| C19 | C31 | C30 | H18 | 179.9° | 179.9° |
| C33 | C32 | N18 | C16 | 179.0° | 180.0° |
| C33 | C32 | N18 | C19 | 7.2° | 0.0° |
| C32 | C33 | N34 | H21 | 178.5° | 174.3° |
| C32 | C33 | N34 | H22 | 58.5° | 5.8° |
| N34 | C33 | C32 | N18 | 1.9° | 0.1° |
| C33 | N34 | H21 | H22 | 120.0° | 180.0° |
| N5 | C16 | N18 | C32 | 1.5° | 0.1° |
| N5 | C16 | N18 | O17 | 178.7° | 179.9° |
| N5 | C16 | N18 | C19 | 170.6° | 180.0° |
| C16 | N5 | C6 | H20 | 179.7° | 176.8° |
| N9 | C10 | O11 | C12 | 179.8° | 180.0° |
| N9 | C10 | C12 | C13 | 28.2° | 142.2° |
| C10 | N9 | C8 | H4 | 50.8° | 37.1° |
| C10 | N9 | C8 | H5 | 71.2° | 85.2° |
| C10 | N9 | C15 | H9 | 44.5° | 61.6° |
| C10 | N9 | C15 | H10 | 77.6° | 59.6° |
| C15 | N9 | C10 | O11 | 161.7° | 0.1° |
| C15 | N9 | C10 | C12 | 18.2° | 179.9° |
| C15 | N9 | C8 | H4 | 129.6° | 143.0° |
| C15 | N9 | C8 | H5 | 108.3° | 94.7° |
| N9 | C15 | H9 | H10 | 122.9° | 121.2° |
| N9 | C15 | C6 | H20 | 77.9° | 96.3° |
| O11 | C10 | C12 | C13 | 152.0° | 37.8° |
| C32 | N18 | C16 | C19 | 172.1° | 179.9° |
| C32 | N18 | C16 | O17 | 177.2° | 180.0° |
| C32 | N18 | C19 | C20 | 126.3° | 112.3° |
| C30 | C22 | O23 | C21 | 179.2° | 179.9° |
| C30 | C22 | O23 | C24 | 157.3° | 174.1° |
| C30 | C22 | C21 | C20 | 0.1° | 0.0° |
| C30 | C22 | C21 | H12 | 179.8° | 179.9° |
| C22 | C30 | C31 | H19 | 179.9° | 179.9° |
| C16 | N18 | C19 | C20 | 63.0° | 67.7° |
| O17 | C16 | N18 | C19 | 10.7° | 0.1° |
| N18 | C19 | C20 | C21 | 175.5° | 179.7° |
| N18 | C19 | C20 | H11 | 4.5° | 0.2° |
| N18 | C19 | C31 | H19 | 4.4° | 0.2° |
| C10 | C12 | C13 | C14 | 119.8° | 164.4° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | H12 | 180.0° | 180.0° |
| C20 | C19 | C31 | H19 | 179.8° | 180.0° |
| O23 | C22 | C21 | C20 | 179.0° | 180.0° |
| C22 | O23 | C24 | C25 | 73.0° | 76.2° |
| C22 | O23 | C24 | C29 | 107.2° | 103.9° |
| O23 | C22 | C21 | H12 | 1.0° | 0.0° |
| O23 | C22 | C30 | H18 | 0.9° | 0.0° |
| C21 | C22 | O23 | C24 | 21.9° | 6.0° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | H11 | 180.0° | 180.0° |
| C21 | C22 | C30 | H18 | 179.9° | 179.9° |
| O23 | C24 | C25 | C29 | 179.7° | 179.8° |
| O23 | C24 | C25 | C26 | 179.7° | 179.7° |
| O23 | C24 | C29 | C28 | 179.7° | 179.8° |
| O23 | C24 | C25 | H13 | 0.3° | 0.2° |
| O23 | C24 | C29 | H17 | 0.4° | 0.2° |
| C12 | C13 | C14 | H6 | 180.0° | 126.7° |
| C12 | C13 | C14 | H7 | 60.0° | 113.3° |
| C12 | C13 | C14 | H8 | 60.0° | 6.6° |
| C24 | C25 | C26 | H13 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.1° |
| C25 | C24 | C29 | C28 | 0.1° | 0.1° |
| C24 | C25 | C26 | H14 | 180.0° | 180.0° |
| C25 | C24 | C29 | H17 | 179.9° | 180.0° |
| C26 | C25 | C24 | C29 | 0.1° | 0.1° |
| C25 | C26 | C27 | H14 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C25 | C26 | C27 | H15 | 180.0° | 180.0° |
| C24 | C29 | C28 | H17 | 180.0° | 180.0° |
| C24 | C29 | C28 | C27 | 0.1° | 0.0° |
| C29 | C24 | C25 | H13 | 180.0° | 179.9° |
| C24 | C29 | C28 | H16 | 179.9° | 179.9° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H8 | 120.0° | 120.0° |
| C13 | C14 | H7 | H8 | 120.0° | 120.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C26 | C27 | C28 | H15 | 180.0° | 180.0° |
| C27 | C26 | C25 | H13 | 180.0° | 180.0° |
| C26 | C27 | C28 | H16 | 179.9° | 179.9° |
| C29 | C28 | C27 | H16 | 180.0° | 179.9° |
| C29 | C28 | C27 | H15 | 180.0° | 180.0° |
| C28 | C27 | C26 | H14 | 180.0° | 179.9° |
| C27 | C28 | C29 | H17 | 179.9° | 180.0° |
| H2 | C7 | C8 | H4 | 89.3° | 86.1° |
| H2 | C7 | C8 | H5 | 32.7° | 36.3° |
| H2 | C7 | C6 | H20 | 47.7° | 35.1° |
| H3 | C7 | C8 | H4 | 33.0° | 37.7° |
| H3 | C7 | C8 | H5 | 155.0° | 160.1° |
| H3 | C7 | C6 | H20 | 170.0° | 158.9° |
| H6 | C14 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | C6 | H20 | 41.1° | 23.2° |
| H10 | C15 | C6 | H20 | 163.2° | 144.2° |
| H11 | C20 | C21 | H12 | 0.0° | 0.0° |
| H13 | C25 | C26 | H14 | 0.0° | 0.1° |
| H14 | C26 | C27 | H15 | 0.0° | 0.1° |
| H15 | C27 | C28 | H16 | 0.0° | 0.1° |
| H16 | C28 | C29 | H17 | 0.1° | 0.1° |
| H18 | C30 | C31 | H19 | 0.1° | 0.0° |
