57R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C1 | sing | 1.43Å | 1.37Å | |
| O4 | C2 | sing | 1.36Å | 1.39Å | |
| C3 | C2 | doub | 1.39Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.48Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | N2 | sing | 1.29Å | 1.41Å | Aromatic |
| N1 | C11 | sing | 1.34Å | 1.47Å | Aromatic |
| O1 | C10 | sing | 1.43Å | 1.47Å | |
| N2 | N3 | doub | 1.29Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.58Å | |
| C11 | C10 | sing | 1.51Å | 1.42Å | |
| C11 | C12 | doub | 1.36Å | 1.45Å | Aromatic |
| C10 | C15 | sing | 1.53Å | 1.54Å | |
| N3 | C12 | sing | 1.33Å | 1.29Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | O2 | sing | 1.45Å | 1.47Å | |
| O2 | C16 | sing | 1.35Å | 1.47Å | |
| C16 | O3 | doub | 1.22Å | 1.26Å | |
| C16 | N4 | sing | 1.35Å | 1.29Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| N4 | C17 | sing | 1.46Å | 1.47Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C8 | H25 | sing | 1.09Å | 1.10Å | |
| C8 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O4 | C2 | 118.5° | 117.0° |
| O4 | C1 | H2 | 109.5° | 109.5° |
| O4 | C1 | H3 | 109.4° | 109.4° |
| O4 | C1 | H4 | 109.4° | 109.5° |
| O4 | C2 | C3 | 118.6° | 120.1° |
| O4 | C2 | C7 | 121.2° | 120.1° |
| C2 | C3 | C4 | 121.9° | 120.0° |
| C3 | C2 | C7 | 120.0° | 119.9° |
| C2 | C3 | H5 | 119.0° | 120.0° |
| C3 | C4 | C5 | 116.3° | 120.0° |
| C4 | C3 | H5 | 119.0° | 120.0° |
| C3 | C4 | H6 | 121.8° | 120.0° |
| C2 | C7 | C6 | 119.2° | 120.0° |
| C2 | C7 | H8 | 120.4° | 120.0° |
| C4 | C5 | C6 | 123.3° | 120.1° |
| C4 | C5 | C8 | 121.9° | 119.9° |
| C5 | C4 | H6 | 121.9° | 120.0° |
| C7 | C6 | C5 | 119.2° | 120.1° |
| C7 | C6 | H7 | 120.4° | 119.9° |
| C6 | C7 | H8 | 120.4° | 120.0° |
| C6 | C5 | C8 | 114.8° | 119.9° |
| C5 | C6 | H7 | 120.4° | 120.0° |
| C5 | C8 | N1 | 115.7° | 109.5° |
| C5 | C8 | H25 | 107.9° | 109.4° |
| C5 | C8 | H26 | 107.9° | 109.4° |
| C8 | N1 | N2 | 122.1° | 126.0° |
| C8 | N1 | C11 | 130.8° | 126.0° |
| N1 | C8 | H25 | 107.9° | 109.5° |
| N1 | C8 | H26 | 107.9° | 109.5° |
| N2 | N1 | C11 | 106.5° | 108.0° |
| N1 | N2 | N3 | 108.0° | 110.2° |
| N1 | C11 | C10 | 133.4° | 129.2° |
| N1 | C11 | C12 | 102.8° | 106.5° |
| O1 | C10 | C9 | 110.6° | 109.7° |
| O1 | C10 | C11 | 102.8° | 109.7° |
| O1 | C10 | C15 | 107.2° | 109.7° |
| C10 | O1 | H1 | 109.5° | 114.0° |
| N2 | N3 | C12 | 112.3° | 108.6° |
| C9 | C10 | C11 | 114.6° | 109.7° |
| C9 | C10 | C15 | 106.6° | 109.7° |
| C10 | C9 | H22 | 109.5° | 109.5° |
| C10 | C9 | H23 | 109.5° | 109.5° |
| C10 | C9 | H24 | 109.5° | 109.4° |
| C10 | C11 | C12 | 123.6° | 124.3° |
| C11 | C10 | C15 | 114.8° | 108.3° |
| C11 | C12 | N3 | 110.2° | 106.7° |
| C11 | C12 | C13 | 119.1° | 124.2° |
| C10 | C15 | C14 | 109.0° | 109.5° |
| C10 | C15 | H20 | 109.6° | 109.5° |
| C10 | C15 | H21 | 109.6° | 109.4° |
| N3 | C12 | C13 | 130.0° | 129.1° |
| C12 | C13 | C14 | 106.6° | 108.3° |
| C12 | C13 | O2 | 104.0° | 109.7° |
| C12 | C13 | H17 | 112.9° | 109.7° |
| C15 | C14 | C13 | 107.4° | 109.5° |
| C15 | C14 | H18 | 110.0° | 109.4° |
| C15 | C14 | H19 | 110.0° | 109.5° |
| C14 | C15 | H20 | 109.6° | 109.5° |
| C14 | C15 | H21 | 109.6° | 109.4° |
| C14 | C13 | O2 | 108.0° | 109.7° |
| C14 | C13 | H17 | 111.8° | 109.8° |
| C13 | C14 | H18 | 110.0° | 109.4° |
| C13 | C14 | H19 | 110.0° | 109.5° |
| C13 | O2 | C16 | 108.8° | 117.0° |
| O2 | C13 | H17 | 113.1° | 109.7° |
| O2 | C16 | O3 | 123.0° | 119.9° |
| O2 | C16 | N4 | 113.4° | 120.1° |
| O3 | C16 | N4 | 123.7° | 120.0° |
| C16 | N4 | C17 | 122.6° | 120.0° |
| C16 | N4 | H9 | 118.7° | 120.0° |
| C18 | C17 | N4 | 102.8° | 109.5° |
| C18 | C17 | C19 | 112.7° | 109.5° |
| C18 | C17 | H10 | 109.8° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.4° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| N4 | C17 | C19 | 111.2° | 109.5° |
| C17 | N4 | H9 | 118.7° | 120.0° |
| N4 | C17 | H10 | 110.5° | 109.5° |
| C19 | C17 | H10 | 109.7° | 109.5° |
| C17 | C19 | H14 | 109.5° | 109.4° |
| C17 | C19 | H15 | 109.5° | 109.4° |
| C17 | C19 | H16 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H22 | C9 | H23 | 109.5° | 109.5° |
| H22 | C9 | H24 | 109.4° | 109.4° |
| H23 | C9 | H24 | 109.5° | 109.5° |
| H25 | C8 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O4 | C2 | C3 | 175.9° | 0.3° |
| C1 | O4 | C2 | C7 | 8.8° | 180.0° |
| O4 | C1 | H2 | H3 | 120.0° | 119.9° |
| O4 | C1 | H2 | H4 | 120.0° | 120.0° |
| O4 | C1 | H3 | H4 | 120.0° | 120.0° |
| O4 | C2 | C3 | C7 | 175.3° | 179.7° |
| O4 | C2 | C3 | C4 | 177.2° | 179.7° |
| O4 | C2 | C7 | C6 | 175.2° | 179.7° |
| C2 | O4 | C1 | H2 | 180.0° | 59.9° |
| C2 | O4 | C1 | H3 | 60.0° | 60.0° |
| C2 | O4 | C1 | H4 | 60.0° | 180.0° |
| O4 | C2 | C3 | H5 | 2.8° | 0.3° |
| O4 | C2 | C7 | H8 | 4.8° | 0.3° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H6 | 178.9° | 180.0° |
| C3 | C2 | C7 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.8° | 0.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.6° | 0.0° |
| C3 | C4 | C5 | C8 | 179.7° | 180.0° |
| C2 | C7 | C6 | H8 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 2.5° | 0.0° |
| C7 | C2 | C3 | H5 | 178.2° | 180.0° |
| C2 | C7 | C6 | H7 | 177.5° | 179.9° |
| C4 | C5 | C6 | C7 | 3.4° | 0.0° |
| C4 | C5 | C6 | C8 | 178.2° | 180.0° |
| C4 | C5 | C8 | N1 | 117.1° | 91.6° |
| C5 | C4 | C3 | H5 | 178.9° | 180.0° |
| C4 | C5 | C6 | H7 | 176.6° | 180.0° |
| C4 | C5 | C8 | H25 | 122.0° | 28.4° |
| C4 | C5 | C8 | H26 | 3.8° | 148.4° |
| C7 | C6 | C5 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | C8 | 178.4° | 180.0° |
| C6 | C5 | C8 | N1 | 61.2° | 88.4° |
| C6 | C5 | C4 | H6 | 178.4° | 180.0° |
| C5 | C6 | C7 | H8 | 177.5° | 180.0° |
| C6 | C5 | C8 | H25 | 59.8° | 151.6° |
| C6 | C5 | C8 | H26 | 177.9° | 31.6° |
| C5 | C8 | N1 | H25 | 120.9° | 120.0° |
| C5 | C8 | N1 | H26 | 120.9° | 120.0° |
| C5 | C8 | N1 | N2 | 110.5° | 6.4° |
| C5 | C8 | N1 | C11 | 79.8° | 174.0° |
| C8 | C5 | C4 | H6 | 0.3° | 0.0° |
| C8 | C5 | C6 | H7 | 1.6° | 0.0° |
| C5 | C8 | H25 | H26 | 117.2° | 119.9° |
| C8 | N1 | N2 | C11 | 171.9° | 179.7° |
| C8 | N1 | N2 | N3 | 173.9° | 179.8° |
| C8 | N1 | C11 | C10 | 10.8° | 0.1° |
| C8 | N1 | C11 | C12 | 174.6° | 179.8° |
| N1 | C8 | H25 | H26 | 117.2° | 120.1° |
| N2 | N1 | C11 | C10 | 178.3° | 179.8° |
| N2 | N1 | C11 | C12 | 3.7° | 0.1° |
| N1 | N2 | N3 | C12 | 0.8° | 0.0° |
| N2 | N1 | C8 | H25 | 10.4° | 113.6° |
| N2 | N1 | C8 | H26 | 128.6° | 126.3° |
| N1 | C11 | C10 | O1 | 62.0° | 76.9° |
| C11 | N1 | N2 | N3 | 2.0° | 0.0° |
| N1 | C11 | C10 | C9 | 58.0° | 43.7° |
| N1 | C11 | C10 | C12 | 173.6° | 179.9° |
| N1 | C11 | C10 | C15 | 178.1° | 163.5° |
| N1 | C11 | C12 | N3 | 4.4° | 0.1° |
| N1 | C11 | C12 | C13 | 176.0° | 179.9° |
| C11 | N1 | C8 | H25 | 159.3° | 66.1° |
| C11 | N1 | C8 | H26 | 41.1° | 54.0° |
| O1 | C10 | C9 | C11 | 115.6° | 120.6° |
| O1 | C10 | C9 | C15 | 116.3° | 120.6° |
| O1 | C10 | C11 | C15 | 116.1° | 119.7° |
| O1 | C10 | C11 | C12 | 124.3° | 103.3° |
| O1 | C10 | C15 | C14 | 84.1° | 70.0° |
| O1 | C10 | C15 | H20 | 35.9° | 170.0° |
| O1 | C10 | C15 | H21 | 156.0° | 50.0° |
| O1 | C10 | C9 | H22 | 180.0° | 53.3° |
| O1 | C10 | C9 | H23 | 60.0° | 173.3° |
| O1 | C10 | C9 | H24 | 60.0° | 66.7° |
| N2 | N3 | C12 | C11 | 3.4° | 0.1° |
| N2 | N3 | C12 | C13 | 173.9° | 179.9° |
| C9 | C10 | C11 | C15 | 123.9° | 119.7° |
| C9 | C10 | C11 | C12 | 115.6° | 136.1° |
| C9 | C10 | C15 | C14 | 157.4° | 169.5° |
| C9 | C10 | O1 | H1 | 180.0° | 60.5° |
| C9 | C10 | C15 | H20 | 82.7° | 49.4° |
| C9 | C10 | C15 | H21 | 37.5° | 70.6° |
| C10 | C9 | H22 | H23 | 120.0° | 120.0° |
| C10 | C9 | H22 | H24 | 120.0° | 119.9° |
| C10 | C9 | H23 | H24 | 120.0° | 120.0° |
| C10 | C11 | C12 | N3 | 179.6° | 179.8° |
| C10 | C11 | C12 | C13 | 8.7° | 0.3° |
| C11 | C10 | C15 | C14 | 29.4° | 49.7° |
| C11 | C10 | O1 | H1 | 57.2° | 178.8° |
| C11 | C10 | C15 | H20 | 149.3° | 70.3° |
| C11 | C10 | C15 | H21 | 90.5° | 169.7° |
| C11 | C10 | C9 | H22 | 64.4° | 67.3° |
| C11 | C10 | C9 | H23 | 175.6° | 52.7° |
| C11 | C10 | C9 | H24 | 55.6° | 172.7° |
| C12 | C11 | C10 | C15 | 8.2° | 16.4° |
| C11 | C12 | N3 | C13 | 170.5° | 179.9° |
| C11 | C12 | C13 | C14 | 28.1° | 16.5° |
| C11 | C12 | C13 | O2 | 142.0° | 136.2° |
| C11 | C12 | C13 | H17 | 95.1° | 103.3° |
| C10 | C15 | C14 | H20 | 119.9° | 120.1° |
| C10 | C15 | C14 | H21 | 119.9° | 119.9° |
| C10 | C15 | C14 | C13 | 66.8° | 70.2° |
| C15 | C10 | O1 | H1 | 64.1° | 60.0° |
| C10 | C15 | C14 | H18 | 52.8° | 169.9° |
| C10 | C15 | C14 | H19 | 173.5° | 49.9° |
| C10 | C15 | H20 | H21 | 120.2° | 119.9° |
| C15 | C10 | C9 | H22 | 63.7° | 173.8° |
| C15 | C10 | C9 | H23 | 56.3° | 66.1° |
| C15 | C10 | C9 | H24 | 176.3° | 53.9° |
| N3 | C12 | C13 | C14 | 141.7° | 163.4° |
| N3 | C12 | C13 | O2 | 27.8° | 43.7° |
| N3 | C12 | C13 | H17 | 95.2° | 76.8° |
| C12 | C13 | C14 | C15 | 65.1° | 49.9° |
| C12 | C13 | C14 | O2 | 111.2° | 119.7° |
| C12 | C13 | C14 | H17 | 123.8° | 119.8° |
| C12 | C13 | O2 | H17 | 122.8° | 120.5° |
| C12 | C13 | O2 | C16 | 87.3° | 90.6° |
| C12 | C13 | C14 | H18 | 54.6° | 169.8° |
| C12 | C13 | C14 | H19 | 175.2° | 70.2° |
| C15 | C14 | C13 | H18 | 119.7° | 120.0° |
| C15 | C14 | C13 | H19 | 119.7° | 120.1° |
| C15 | C14 | C13 | O2 | 176.3° | 169.6° |
| C15 | C14 | C13 | H17 | 58.7° | 69.9° |
| C15 | C14 | H18 | H19 | 121.0° | 120.0° |
| C14 | C15 | H20 | H21 | 120.2° | 119.9° |
| C14 | C13 | O2 | H17 | 124.2° | 120.6° |
| C14 | C13 | O2 | C16 | 159.7° | 150.6° |
| C13 | C14 | H18 | H19 | 120.9° | 120.0° |
| C13 | C14 | C15 | H20 | 173.3° | 50.0° |
| C13 | C14 | C15 | H21 | 53.1° | 169.9° |
| C13 | O2 | C16 | O3 | 2.8° | 0.0° |
| C13 | O2 | C16 | N4 | 178.6° | 180.0° |
| O2 | C13 | C14 | H18 | 56.6° | 70.5° |
| O2 | C13 | C14 | H19 | 64.0° | 49.5° |
| O2 | C16 | O3 | N4 | 178.5° | 180.0° |
| O2 | C16 | N4 | C17 | 178.0° | 180.0° |
| O2 | C16 | N4 | H9 | 1.9° | 0.1° |
| C16 | O2 | C13 | H17 | 35.5° | 30.0° |
| O3 | C16 | N4 | C17 | 3.3° | 0.0° |
| O3 | C16 | N4 | H9 | 176.7° | 179.9° |
| C16 | N4 | C17 | C18 | 79.5° | 85.0° |
| C16 | N4 | C17 | H9 | 180.0° | 179.9° |
| C16 | N4 | C17 | C19 | 159.6° | 155.0° |
| C16 | N4 | C17 | H10 | 37.6° | 35.0° |
| C18 | C17 | N4 | C19 | 120.8° | 120.0° |
| C18 | C17 | N4 | H10 | 117.1° | 120.0° |
| C18 | C17 | C19 | H10 | 122.6° | 120.0° |
| C18 | C17 | N4 | H9 | 100.5° | 95.1° |
| C17 | C18 | H11 | H12 | 120.0° | 120.0° |
| C17 | C18 | H11 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| C18 | C17 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C19 | H15 | 60.0° | 60.0° |
| C18 | C17 | C19 | H16 | 60.0° | 60.0° |
| N4 | C17 | C19 | H10 | 122.6° | 120.0° |
| N4 | C17 | C18 | H11 | 180.0° | 179.9° |
| N4 | C17 | C18 | H12 | 60.0° | 60.0° |
| N4 | C17 | C18 | H13 | 60.0° | 60.0° |
| N4 | C17 | C19 | H14 | 65.2° | 60.0° |
| N4 | C17 | C19 | H15 | 174.8° | 180.0° |
| N4 | C17 | C19 | H16 | 54.8° | 60.0° |
| C19 | C17 | N4 | H9 | 20.4° | 24.9° |
| C19 | C17 | C18 | H11 | 60.2° | 60.1° |
| C19 | C17 | C18 | H12 | 179.8° | 180.0° |
| C19 | C17 | C18 | H13 | 59.8° | 60.0° |
| C17 | C19 | H14 | H15 | 120.0° | 119.9° |
| C17 | C19 | H14 | H16 | 120.0° | 120.0° |
| C17 | C19 | H15 | H16 | 120.0° | 120.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.1° |
| H5 | C3 | C4 | H6 | 1.1° | 0.1° |
| H7 | C6 | C7 | H8 | 2.5° | 0.1° |
| H9 | N4 | C17 | H10 | 142.5° | 144.9° |
| H10 | C17 | C18 | H11 | 62.4° | 59.9° |
| H10 | C17 | C18 | H12 | 57.6° | 60.0° |
| H10 | C17 | C18 | H13 | 177.7° | NaN° |
| H10 | C17 | C19 | H14 | 57.4° | 60.0° |
| H10 | C17 | C19 | H15 | 62.7° | 60.0° |
| H10 | C17 | C19 | H16 | 177.4° | 180.0° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H14 | C19 | H15 | H16 | 120.0° | 120.1° |
| H17 | C13 | C14 | H18 | 178.4° | 50.1° |
| H17 | C13 | C14 | H19 | 61.0° | 170.0° |
| H18 | C14 | C15 | H20 | 67.1° | 70.0° |
| H18 | C14 | C15 | H21 | 172.8° | 50.0° |
| H19 | C14 | C15 | H20 | 53.6° | 170.0° |
| H19 | C14 | C15 | H21 | 66.6° | 70.0° |
| H22 | C9 | H23 | H24 | 120.0° | 120.0° |
