96K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | O8 | sing | 1.43Å | 1.40Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| N1 | C12 | sing | 1.47Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| O8 | H12 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | O8 | 119.0° | 109.5° |
| C7 | C6 | C5 | 118.4° | 109.5° |
| C7 | C6 | H5 | 107.2° | 109.4° |
| C7 | C6 | H6 | 107.2° | 109.5° |
| C6 | C7 | H7 | 107.0° | 109.4° |
| C6 | C7 | H8 | 107.0° | 109.5° |
| O8 | C7 | H7 | 107.0° | 109.5° |
| O8 | C7 | H8 | 107.1° | 109.5° |
| C7 | O8 | H12 | 109.5° | 114.0° |
| C6 | C5 | C4 | 118.3° | 109.5° |
| C6 | C5 | H4 | 107.2° | 109.5° |
| C5 | C6 | H5 | 107.2° | 109.5° |
| C5 | C6 | H6 | 107.2° | 109.5° |
| C6 | C5 | H23 | 107.2° | 109.5° |
| C5 | C4 | C3 | 117.3° | 109.5° |
| C5 | C4 | H3 | 107.5° | 109.5° |
| C4 | C5 | H4 | 107.2° | 109.5° |
| C5 | C4 | H22 | 107.5° | 109.5° |
| C4 | C5 | H23 | 107.2° | 109.5° |
| C4 | C3 | C2 | 116.6° | 109.5° |
| C4 | C3 | H2 | 107.6° | 109.4° |
| C3 | C4 | H3 | 107.5° | 109.4° |
| C4 | C3 | H21 | 107.7° | 109.5° |
| C3 | C4 | H22 | 107.5° | 109.5° |
| C3 | C2 | N1 | 120.3° | 109.5° |
| C3 | C2 | H1 | 106.7° | 109.5° |
| C2 | C3 | H2 | 107.7° | 109.5° |
| C3 | C2 | H20 | 106.7° | 109.5° |
| C2 | C3 | H21 | 107.6° | 109.5° |
| C2 | N1 | C9 | 110.3° | 111.0° |
| C2 | N1 | C12 | 110.3° | 111.0° |
| N1 | C2 | H1 | 106.7° | 109.5° |
| N1 | C2 | H20 | 106.7° | 109.4° |
| C9 | N1 | C12 | 108.3° | 111.0° |
| N1 | C9 | C10 | 118.0° | 109.5° |
| N1 | C9 | H9 | 107.3° | 109.5° |
| N1 | C9 | H24 | 107.3° | 109.4° |
| N1 | C12 | C13 | 118.9° | 109.5° |
| N1 | C12 | H11 | 107.1° | 109.5° |
| N1 | C12 | H26 | 107.1° | 109.5° |
| C9 | C10 | C11 | 119.4° | 109.5° |
| C10 | C9 | H9 | 107.3° | 109.5° |
| C9 | C10 | H10 | 106.9° | 109.5° |
| C10 | C9 | H24 | 107.3° | 109.5° |
| C9 | C10 | H25 | 106.9° | 109.5° |
| C12 | C13 | C14 | 116.4° | 109.5° |
| C13 | C12 | H11 | 107.1° | 109.5° |
| C12 | C13 | H13 | 107.7° | 109.5° |
| C13 | C12 | H26 | 107.1° | 109.5° |
| C12 | C13 | H27 | 107.7° | 109.5° |
| C11 | C10 | H10 | 106.9° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C10 | C11 | H18 | 109.5° | 109.5° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C11 | C10 | H25 | 107.0° | 109.4° |
| C14 | C13 | H13 | 107.7° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C14 | C13 | H27 | 107.7° | 109.5° |
| H1 | C2 | H20 | 109.5° | 109.4° |
| H2 | C3 | H21 | 109.5° | 109.5° |
| H3 | C4 | H22 | 109.4° | 109.5° |
| H4 | C5 | H23 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H9 | C9 | H24 | 109.5° | 109.5° |
| H10 | C10 | H25 | 109.5° | 109.5° |
| H11 | C12 | H26 | 109.4° | 109.5° |
| H13 | C13 | H27 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H14 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H19 | 109.4° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | O8 | H7 | 121.3° | 120.0° |
| C6 | C7 | O8 | H8 | 121.3° | 120.0° |
| C7 | C6 | C5 | H5 | 121.3° | 120.0° |
| C7 | C6 | C5 | H6 | 121.3° | 120.0° |
| C7 | C6 | C5 | C4 | 179.2° | 180.0° |
| C7 | C6 | C5 | H4 | 57.9° | 60.0° |
| C7 | C6 | H5 | H6 | 115.9° | 119.9° |
| C6 | C7 | H7 | H8 | 115.7° | 119.9° |
| C6 | C7 | O8 | H12 | 180.0° | 180.0° |
| C7 | C6 | C5 | H23 | 59.5° | 60.0° |
| O8 | C7 | C6 | C5 | 32.7° | 180.0° |
| O8 | C7 | C6 | H5 | 154.0° | 60.0° |
| O8 | C7 | C6 | H6 | 88.6° | 60.0° |
| O8 | C7 | H7 | H8 | 115.7° | 120.0° |
| C6 | C5 | C4 | H4 | 121.3° | 120.0° |
| C6 | C5 | C4 | H23 | 121.3° | 120.0° |
| C6 | C5 | C4 | C3 | 170.9° | 180.0° |
| C6 | C5 | C4 | H3 | 68.0° | 60.0° |
| C6 | C5 | H4 | H23 | 116.0° | 120.0° |
| C5 | C6 | H5 | H6 | 116.0° | 120.0° |
| C5 | C6 | C7 | H7 | 154.0° | 60.0° |
| C5 | C6 | C7 | H8 | 88.7° | 60.0° |
| C6 | C5 | C4 | H22 | 49.7° | 60.0° |
| C5 | C4 | C3 | H3 | 121.1° | 120.0° |
| C5 | C4 | C3 | H22 | 121.1° | 120.0° |
| C5 | C4 | C3 | C2 | 162.7° | 180.0° |
| C5 | C4 | C3 | H2 | 41.6° | 60.0° |
| C5 | C4 | H3 | H22 | 116.4° | 120.1° |
| C4 | C5 | H4 | H23 | 116.0° | 120.0° |
| C4 | C5 | C6 | H5 | 59.5° | 60.0° |
| C4 | C5 | C6 | H6 | 57.9° | 60.0° |
| C5 | C4 | C3 | H21 | 76.3° | 60.0° |
| C4 | C3 | C2 | H2 | 121.0° | 119.9° |
| C4 | C3 | C2 | H21 | 121.1° | 120.0° |
| C4 | C3 | C2 | N1 | 173.7° | 175.9° |
| C4 | C3 | C2 | H1 | 64.8° | 64.1° |
| C4 | C3 | H2 | H21 | 116.8° | 120.0° |
| C3 | C4 | H3 | H22 | 116.5° | 120.0° |
| C3 | C4 | C5 | H4 | 49.6° | 60.0° |
| C4 | C3 | C2 | H20 | 52.2° | 55.9° |
| C3 | C4 | C5 | H23 | 67.9° | 60.0° |
| C3 | C2 | N1 | H1 | 121.5° | 120.0° |
| C3 | C2 | N1 | H20 | 121.5° | 120.0° |
| C3 | C2 | N1 | C9 | 104.3° | 76.4° |
| C3 | C2 | N1 | C12 | 15.3° | 159.7° |
| C3 | C2 | H1 | H20 | 115.1° | 120.0° |
| C2 | C3 | H2 | H21 | 116.7° | 120.1° |
| C2 | C3 | C4 | H3 | 76.2° | 60.0° |
| C2 | C3 | C4 | H22 | 41.5° | 60.0° |
| C2 | N1 | C9 | C12 | 120.8° | 124.0° |
| C2 | N1 | C9 | C10 | 132.8° | 169.9° |
| C2 | N1 | C12 | C13 | 99.3° | 72.2° |
| N1 | C2 | H1 | H20 | 115.1° | 119.9° |
| N1 | C2 | C3 | H2 | 52.7° | 56.0° |
| C2 | N1 | C9 | H9 | 106.0° | 50.0° |
| C2 | N1 | C12 | H11 | 22.1° | 167.8° |
| N1 | C2 | C3 | H21 | 65.3° | 64.1° |
| C2 | N1 | C9 | H24 | 11.5° | 70.0° |
| C2 | N1 | C12 | H26 | 139.4° | 47.8° |
| N1 | C9 | C10 | H9 | 121.2° | 120.0° |
| N1 | C9 | C10 | H24 | 121.2° | 120.0° |
| C9 | N1 | C12 | C13 | 139.9° | 163.8° |
| N1 | C9 | C10 | C11 | 162.7° | 180.0° |
| C9 | N1 | C2 | H1 | 17.2° | 163.6° |
| N1 | C9 | H9 | H24 | 116.1° | 119.9° |
| N1 | C9 | C10 | H10 | 75.9° | 60.0° |
| C9 | N1 | C12 | H11 | 98.7° | 43.8° |
| C9 | N1 | C2 | H20 | 134.1° | 43.7° |
| N1 | C9 | C10 | H25 | 41.3° | 60.0° |
| C9 | N1 | C12 | H26 | 18.5° | 76.2° |
| C12 | N1 | C9 | C10 | 106.4° | 66.0° |
| N1 | C12 | C13 | H11 | 121.4° | 120.0° |
| N1 | C12 | C13 | H26 | 121.4° | 120.0° |
| N1 | C12 | C13 | C14 | 170.6° | 175.1° |
| C12 | N1 | C2 | H1 | 136.8° | 39.6° |
| C12 | N1 | C9 | H9 | 14.8° | 174.0° |
| N1 | C12 | H11 | H26 | 115.7° | 120.0° |
| N1 | C12 | C13 | H13 | 68.4° | 65.0° |
| C12 | N1 | C2 | H20 | 106.2° | 80.3° |
| C12 | N1 | C9 | H24 | 132.3° | 54.0° |
| N1 | C12 | C13 | H27 | 49.6° | 55.0° |
| C9 | C10 | C11 | H10 | 121.4° | 120.0° |
| C9 | C10 | C11 | H25 | 121.4° | 120.0° |
| C10 | C9 | H9 | H24 | 116.1° | 120.0° |
| C9 | C10 | H10 | H25 | 115.5° | 120.0° |
| C9 | C10 | C11 | H17 | 180.0° | 60.0° |
| C9 | C10 | C11 | H18 | 60.0° | 180.0° |
| C9 | C10 | C11 | H19 | 60.0° | 60.0° |
| C12 | C13 | C14 | H13 | 121.0° | 120.0° |
| C12 | C13 | C14 | H27 | 121.0° | 120.1° |
| C13 | C12 | H11 | H26 | 115.7° | 120.0° |
| C12 | C13 | H13 | H27 | 116.9° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 60.0° |
| C12 | C13 | C14 | H15 | 60.0° | 59.9° |
| C12 | C13 | C14 | H16 | 60.0° | 180.0° |
| C11 | C10 | C9 | H9 | 41.5° | 60.0° |
| C11 | C10 | H10 | H25 | 115.5° | 120.0° |
| C10 | C11 | H17 | H18 | 120.0° | 120.0° |
| C10 | C11 | H17 | H19 | 120.0° | 120.0° |
| C10 | C11 | H18 | H19 | 120.0° | 120.0° |
| C11 | C10 | C9 | H24 | 76.1° | 60.0° |
| C14 | C13 | C12 | H11 | 49.2° | 55.1° |
| C14 | C13 | H13 | H27 | 116.8° | 119.9° |
| C13 | C14 | H14 | H15 | 120.0° | 119.9° |
| C13 | C14 | H14 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.1° |
| C14 | C13 | C12 | H26 | 68.1° | 64.9° |
| H1 | C2 | C3 | H2 | 174.2° | 176.0° |
| H1 | C2 | C3 | H21 | 56.3° | 55.9° |
| H2 | C3 | C4 | H3 | 162.8° | 180.0° |
| H2 | C3 | C2 | H20 | 68.9° | 64.0° |
| H2 | C3 | C4 | H22 | 79.5° | 60.0° |
| H3 | C4 | C5 | H4 | 170.8° | 179.9° |
| H3 | C4 | C3 | H21 | 44.8° | 60.0° |
| H3 | C4 | C5 | H23 | 53.3° | 60.0° |
| H4 | C5 | C6 | H5 | 179.2° | 180.0° |
| H4 | C5 | C6 | H6 | 63.4° | 60.0° |
| H4 | C5 | C4 | H22 | 71.5° | 60.0° |
| H5 | C6 | C7 | H7 | 84.7° | 180.0° |
| H5 | C6 | C7 | H8 | 32.6° | 60.1° |
| H5 | C6 | C5 | H23 | 61.7° | 60.0° |
| H6 | C6 | C7 | H7 | 32.7° | 60.1° |
| H6 | C6 | C7 | H8 | 150.0° | 180.0° |
| H6 | C6 | C5 | H23 | 179.2° | 180.0° |
| H7 | C7 | O8 | H12 | 58.6° | 60.0° |
| H8 | C7 | O8 | H12 | 58.7° | 60.0° |
| H9 | C9 | C10 | H10 | 162.9° | 180.0° |
| H9 | C9 | C10 | H25 | 79.9° | 60.0° |
| H10 | C10 | C11 | H17 | 58.6° | 60.0° |
| H10 | C10 | C11 | H18 | 178.6° | 60.0° |
| H10 | C10 | C11 | H19 | 61.4° | 180.0° |
| H10 | C10 | C9 | H24 | 45.3° | 60.0° |
| H11 | C12 | C13 | H13 | 170.2° | 175.0° |
| H11 | C12 | C13 | H27 | 71.8° | 65.0° |
| H13 | C13 | C14 | H14 | 59.0° | NaN° |
| H13 | C13 | C14 | H15 | 179.0° | 60.1° |
| H13 | C13 | C14 | H16 | 61.0° | 60.0° |
| H13 | C13 | C12 | H26 | 52.9° | 55.1° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H14 | C14 | C13 | H27 | 59.0° | 60.1° |
| H15 | C14 | C13 | H27 | 61.0° | 180.0° |
| H16 | C14 | C13 | H27 | 179.0° | 59.9° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| H17 | C11 | C10 | H25 | 58.6° | 179.9° |
| H18 | C11 | C10 | H25 | 61.4° | 60.0° |
| H19 | C11 | C10 | H25 | 178.6° | 60.0° |
| H20 | C2 | C3 | H21 | 173.2° | 175.9° |
| H21 | C3 | C4 | H22 | 162.6° | 180.0° |
| H22 | C4 | C5 | H23 | 171.0° | 180.0° |
| H24 | C9 | C10 | H25 | 162.5° | NaN° |
| H26 | C12 | C13 | H27 | 170.9° | 175.0° |
