4EZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.39Å | 1.34Å | |
| N7 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | C5 | sing | 1.38Å | 1.32Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.47Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.46Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C4 | sing | 1.46Å | 1.46Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C4 | N3 | doub | 1.34Å | 1.33Å | Aromatic |
| C10 | N1' | sing | 1.47Å | 1.47Å | |
| C2 | N3 | sing | 1.31Å | 1.35Å | Aromatic |
| N1' | C1' | sing | 1.47Å | 1.50Å | |
| N1' | C11 | sing | 1.47Å | 1.48Å | |
| C1' | O1 | sing | 1.43Å | 1.41Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C1' | H1 | sing | 1.09Å | 1.10Å | |
| C1' | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | C5 | 122.1° | 120.7° |
| N6 | C6 | N1 | 120.8° | 120.7° |
| C6 | N6 | H19 | 109.5° | 120.0° |
| C6 | N6 | H20 | 109.5° | 120.0° |
| C8 | N7 | C5 | 111.2° | 109.8° |
| N7 | C8 | C9 | 111.7° | 109.9° |
| N7 | C8 | H17 | 124.1° | 125.0° |
| C8 | N7 | H18 | 124.4° | 125.1° |
| N7 | C5 | C6 | 137.0° | 134.6° |
| N7 | C5 | C4 | 106.8° | 107.3° |
| C5 | N7 | H18 | 124.4° | 125.1° |
| C8 | C9 | C4 | 103.1° | 107.0° |
| C8 | C9 | C10 | 125.5° | 126.5° |
| C9 | C8 | H17 | 124.1° | 125.0° |
| C5 | C6 | N1 | 117.1° | 118.6° |
| C6 | C5 | C4 | 116.3° | 118.1° |
| C6 | N1 | C2 | 122.4° | 121.4° |
| C5 | C4 | C9 | 107.3° | 106.0° |
| C5 | C4 | N3 | 121.9° | 119.1° |
| N1 | C2 | N3 | 124.4° | 122.4° |
| N1 | C2 | H21 | 117.8° | 118.8° |
| C4 | C9 | C10 | 131.5° | 126.5° |
| C9 | C4 | N3 | 130.8° | 134.9° |
| C9 | C10 | N1' | 118.8° | 109.5° |
| C9 | C10 | H15 | 107.1° | 109.5° |
| C9 | C10 | H16 | 107.1° | 109.5° |
| C4 | N3 | C2 | 117.9° | 120.4° |
| C10 | N1' | C1' | 105.4° | 111.0° |
| C10 | N1' | C11 | 119.0° | 111.0° |
| N1' | C10 | H15 | 107.1° | 109.4° |
| N1' | C10 | H16 | 107.1° | 109.5° |
| N3 | C2 | H21 | 117.8° | 118.8° |
| C1' | N1' | C11 | 104.1° | 111.0° |
| N1' | C1' | O1 | 106.7° | 109.4° |
| N1' | C1' | H1 | 110.2° | 109.5° |
| N1' | C1' | H2 | 110.2° | 109.5° |
| N1' | C11 | C12 | 114.5° | 109.5° |
| N1' | C11 | H4 | 108.2° | 109.5° |
| N1' | C11 | H5 | 108.2° | 109.5° |
| O1 | C1' | H1 | 110.2° | 109.5° |
| O1 | C1' | H2 | 110.2° | 109.5° |
| C1' | O1 | H22 | 109.5° | 114.0° |
| C11 | C12 | C13 | 108.0° | 109.5° |
| C12 | C11 | H4 | 108.2° | 109.4° |
| C12 | C11 | H5 | 108.2° | 109.4° |
| C11 | C12 | H6 | 109.8° | 109.4° |
| C11 | C12 | H7 | 109.8° | 109.5° |
| C12 | C13 | C14 | 114.7° | 109.5° |
| C13 | C12 | H6 | 109.9° | 109.5° |
| C13 | C12 | H7 | 109.9° | 109.5° |
| C12 | C13 | H8 | 108.1° | 109.4° |
| C12 | C13 | H9 | 108.1° | 109.5° |
| C13 | C14 | C15 | 111.2° | 109.4° |
| C14 | C13 | H8 | 108.2° | 109.5° |
| C14 | C13 | H9 | 108.2° | 109.5° |
| C13 | C14 | H23 | 109.0° | 109.4° |
| C13 | C14 | H24 | 109.0° | 109.5° |
| C14 | C15 | C16 | 111.4° | 109.5° |
| C14 | C15 | H10 | 109.0° | 109.6° |
| C14 | C15 | H11 | 109.0° | 109.5° |
| C15 | C14 | H23 | 109.0° | 109.5° |
| C15 | C14 | H24 | 109.0° | 109.5° |
| C16 | C15 | H10 | 109.0° | 109.5° |
| C16 | C15 | H11 | 109.0° | 109.4° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.4° |
| C15 | C16 | H14 | 109.4° | 109.4° |
| H1 | C1' | H2 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.4° | 109.5° |
| H12 | C16 | H14 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H19 | N6 | H20 | 109.5° | 120.0° |
| H23 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | C5 | N7 | 1.0° | 0.1° |
| N6 | C6 | C5 | N1 | 179.5° | 179.9° |
| N6 | C6 | C5 | C4 | 179.5° | 179.6° |
| N6 | C6 | N1 | C2 | 178.9° | 179.1° |
| C6 | N6 | H19 | H20 | 120.0° | 180.0° |
| C8 | N7 | C5 | H18 | 180.0° | 179.7° |
| N7 | C8 | C9 | H17 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 178.8° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.4° |
| N7 | C8 | C9 | C4 | 0.9° | 0.0° |
| N7 | C8 | C9 | C10 | 179.5° | 179.7° |
| C5 | N7 | C8 | C9 | 0.5° | 0.2° |
| N7 | C5 | C6 | C4 | 178.5° | 179.5° |
| N7 | C5 | C6 | N1 | 178.5° | 180.0° |
| N7 | C5 | C4 | C9 | 0.7° | 0.4° |
| N7 | C5 | C4 | N3 | 178.7° | 179.6° |
| C5 | N7 | C8 | H17 | 179.5° | 179.7° |
| C8 | C9 | C4 | C5 | 1.0° | 0.2° |
| C8 | C9 | C4 | C10 | 179.5° | 179.7° |
| C8 | C9 | C4 | N3 | 178.3° | 179.8° |
| C8 | C9 | C10 | N1' | 127.0° | 100.3° |
| C8 | C9 | C10 | H15 | 5.7° | 139.7° |
| C8 | C9 | C10 | H16 | 111.6° | 19.7° |
| C9 | C8 | N7 | H18 | 179.5° | 180.0° |
| C5 | C6 | N1 | C2 | 0.6° | 1.0° |
| C6 | C5 | C4 | C9 | 179.7° | 180.0° |
| C6 | C5 | C4 | N3 | 0.3° | 0.0° |
| C6 | C5 | N7 | H18 | 1.2° | 0.3° |
| C5 | C6 | N6 | H19 | 179.5° | 0.0° |
| C5 | C6 | N6 | H20 | 59.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C6 | N1 | C2 | N3 | 1.1° | 1.0° |
| N1 | C6 | N6 | H19 | 0.0° | 179.9° |
| N1 | C6 | N6 | H20 | 120.0° | 0.1° |
| C6 | N1 | C2 | H21 | 178.9° | 180.0° |
| C5 | C4 | C9 | N3 | 179.3° | 180.0° |
| C5 | C4 | C9 | C10 | 179.5° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C4 | C5 | N7 | H18 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 0.9° | 0.5° |
| N1 | C2 | N3 | H21 | 180.0° | 179.0° |
| C4 | C9 | C10 | N1' | 53.5° | 80.0° |
| C9 | C4 | N3 | C2 | 179.0° | 180.0° |
| C4 | C9 | C10 | H15 | 174.9° | 40.0° |
| C4 | C9 | C10 | H16 | 67.8° | 160.0° |
| C4 | C9 | C8 | H17 | 179.1° | 180.0° |
| C10 | C9 | C4 | N3 | 1.2° | 0.0° |
| C9 | C10 | N1' | H15 | 121.3° | 120.0° |
| C9 | C10 | N1' | H16 | 121.3° | 120.1° |
| C9 | C10 | N1' | C1' | 115.2° | 66.1° |
| C9 | C10 | N1' | C11 | 1.1° | 170.0° |
| C9 | C10 | H15 | H16 | 115.8° | 120.1° |
| C10 | C9 | C8 | H17 | 0.5° | 0.3° |
| C4 | N3 | C2 | H21 | 179.1° | 179.5° |
| C10 | N1' | C1' | C11 | 126.0° | 124.0° |
| C10 | N1' | C1' | O1 | 177.9° | 81.0° |
| C10 | N1' | C11 | C12 | 141.9° | 170.0° |
| C10 | N1' | C1' | H1 | 58.3° | 38.9° |
| C10 | N1' | C1' | H2 | 62.5° | 159.0° |
| C10 | N1' | C11 | H4 | 97.4° | 70.0° |
| C10 | N1' | C11 | H5 | 21.1° | 50.1° |
| N1' | C10 | H15 | H16 | 115.8° | 120.0° |
| N1' | C1' | O1 | H1 | 119.6° | 120.0° |
| N1' | C1' | O1 | H2 | 119.6° | 120.0° |
| C1' | N1' | C11 | C12 | 101.2° | 66.1° |
| N1' | C1' | H1 | H2 | 121.3° | 120.0° |
| C1' | N1' | C11 | H4 | 19.5° | 54.0° |
| C1' | N1' | C11 | H5 | 138.0° | 174.0° |
| C1' | N1' | C10 | H15 | 123.5° | 174.0° |
| C1' | N1' | C10 | H16 | 6.2° | 54.0° |
| N1' | C1' | O1 | H22 | 180.0° | 180.0° |
| C11 | N1' | C1' | O1 | 56.1° | 155.0° |
| N1' | C11 | C12 | H4 | 120.7° | 120.1° |
| N1' | C11 | C12 | H5 | 120.7° | 120.0° |
| N1' | C11 | C12 | C13 | 139.9° | 180.0° |
| C11 | N1' | C1' | H1 | 175.6° | 85.0° |
| C11 | N1' | C1' | H2 | 63.5° | 35.0° |
| N1' | C11 | H4 | H5 | 117.7° | 120.0° |
| N1' | C11 | C12 | H6 | 20.1° | 59.9° |
| N1' | C11 | C12 | H7 | 100.4° | 60.0° |
| C11 | N1' | C10 | H15 | 120.2° | 50.0° |
| C11 | N1' | C10 | H16 | 122.4° | 69.9° |
| O1 | C1' | H1 | H2 | 121.3° | 120.0° |
| C11 | C12 | C13 | H6 | 119.8° | 120.0° |
| C11 | C12 | C13 | H7 | 119.8° | 120.0° |
| C11 | C12 | C13 | C14 | 170.4° | 180.0° |
| C12 | C11 | H4 | H5 | 117.7° | 119.9° |
| C11 | C12 | H6 | H7 | 120.7° | 120.0° |
| C11 | C12 | C13 | H8 | 68.8° | 60.0° |
| C11 | C12 | C13 | H9 | 49.6° | 60.0° |
| C12 | C13 | C14 | H8 | 120.8° | 119.9° |
| C12 | C13 | C14 | H9 | 120.8° | 120.0° |
| C12 | C13 | C14 | C15 | 110.4° | 180.0° |
| C13 | C12 | C11 | H4 | 99.4° | 60.0° |
| C13 | C12 | C11 | H5 | 19.1° | 60.0° |
| C13 | C12 | H6 | H7 | 120.7° | 120.0° |
| C12 | C13 | H8 | H9 | 117.6° | 120.0° |
| C12 | C13 | C14 | H23 | 129.3° | 60.1° |
| C12 | C13 | C14 | H24 | 9.8° | 60.0° |
| C13 | C14 | C15 | H23 | 120.3° | 119.9° |
| C13 | C14 | C15 | H24 | 120.2° | 120.1° |
| C13 | C14 | C15 | C16 | 174.2° | 180.0° |
| C14 | C13 | C12 | H6 | 50.6° | 60.1° |
| C14 | C13 | C12 | H7 | 69.9° | 59.9° |
| C14 | C13 | H8 | H9 | 117.6° | 120.1° |
| C13 | C14 | C15 | H10 | 54.0° | 59.9° |
| C13 | C14 | C15 | H11 | 65.4° | 60.1° |
| C13 | C14 | H23 | H24 | 119.2° | 120.0° |
| C14 | C15 | C16 | H10 | 120.3° | 120.1° |
| C14 | C15 | C16 | H11 | 120.3° | 120.0° |
| C15 | C14 | C13 | H8 | 10.4° | 60.1° |
| C15 | C14 | C13 | H9 | 128.8° | 60.0° |
| C14 | C15 | H10 | H11 | 119.1° | 120.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | H13 | 60.0° | 60.0° |
| C14 | C15 | C16 | H14 | 60.0° | 60.0° |
| C15 | C14 | H23 | H24 | 119.2° | 120.0° |
| C16 | C15 | H10 | H11 | 119.1° | 119.9° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H14 | 120.0° | 119.9° |
| C16 | C15 | C14 | H23 | 65.5° | 60.1° |
| C16 | C15 | C14 | H24 | 54.0° | 60.0° |
| H1 | C1' | O1 | H22 | 60.5° | 60.0° |
| H2 | C1' | O1 | H22 | 60.4° | 60.0° |
| H4 | C11 | C12 | H6 | 140.8° | 180.0° |
| H4 | C11 | C12 | H7 | 20.3° | 60.1° |
| H5 | C11 | C12 | H6 | 100.7° | 60.1° |
| H5 | C11 | C12 | H7 | 138.9° | 180.0° |
| H6 | C12 | C13 | H8 | 171.4° | 180.0° |
| H6 | C12 | C13 | H9 | 70.1° | 60.0° |
| H7 | C12 | C13 | H8 | 50.9° | 60.0° |
| H7 | C12 | C13 | H9 | 169.4° | 180.0° |
| H8 | C13 | C14 | H23 | 109.9° | 180.0° |
| H8 | C13 | C14 | H24 | 130.6° | 60.0° |
| H9 | C13 | C14 | H23 | 8.6° | 60.0° |
| H9 | C13 | C14 | H24 | 110.9° | 180.0° |
| H10 | C15 | C16 | H12 | 59.7° | 59.9° |
| H10 | C15 | C16 | H13 | 179.7° | 60.1° |
| H10 | C15 | C16 | H14 | 60.3° | 179.9° |
| H10 | C15 | C14 | H23 | 174.2° | 60.0° |
| H10 | C15 | C14 | H24 | 66.3° | 180.0° |
| H11 | C15 | C16 | H12 | 59.7° | 60.0° |
| H11 | C15 | C16 | H13 | 60.3° | 180.0° |
| H11 | C15 | C16 | H14 | 179.7° | 60.0° |
| H11 | C15 | C14 | H23 | 54.8° | 180.0° |
| H11 | C15 | C14 | H24 | 174.3° | 60.0° |
| H12 | C16 | H13 | H14 | 120.0° | 120.0° |
| H17 | C8 | N7 | H18 | 0.5° | 0.0° |
