90A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O4 | C3 | doub | 1.21Å | 1.21Å | |
| C13 | O12 | sing | 1.43Å | 1.43Å | |
| C1 | N1 | sing | 1.46Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.35Å | 1.32Å | |
| C3 | C6 | sing | 1.51Å | 1.46Å | |
| O12 | C11 | sing | 1.43Å | 1.44Å | |
| C2 | O3 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| O3 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C10 | O9 | sing | 1.43Å | 1.43Å | |
| O9 | C8 | sing | 1.43Å | 1.44Å | |
| C5 | O6 | sing | 1.43Å | 1.43Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| O6 | C7 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | O1 | sing | 1.34Å | 1.35Å | |
| O1 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | C14 | 115.1° | 120.0° |
| O16 | C15 | O1 | 120.2° | 120.0° |
| C15 | C14 | C13 | 109.4° | 109.5° |
| C15 | C14 | H23 | 109.5° | 109.4° |
| C15 | C14 | H24 | 109.5° | 109.4° |
| C14 | C15 | O1 | 124.7° | 120.0° |
| C14 | C13 | O12 | 110.4° | 109.4° |
| C14 | C13 | H21 | 109.2° | 109.5° |
| C14 | C13 | H22 | 109.2° | 109.5° |
| C13 | C14 | H23 | 109.5° | 109.5° |
| C13 | C14 | H24 | 109.5° | 109.5° |
| O4 | C3 | N1 | 129.2° | 120.0° |
| O4 | C3 | C6 | 121.1° | 120.0° |
| C13 | O12 | C11 | 115.0° | 114.0° |
| O12 | C13 | H21 | 109.2° | 109.4° |
| O12 | C13 | H22 | 109.2° | 109.5° |
| N1 | C1 | C2 | 109.9° | 109.5° |
| C1 | N1 | C3 | 123.7° | 120.0° |
| N1 | C1 | H1 | 109.3° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.5° |
| C1 | N1 | H12 | 118.2° | 120.0° |
| C1 | C2 | O3 | 108.1° | 109.4° |
| C2 | C1 | H1 | 109.3° | 109.4° |
| C2 | C1 | H2 | 109.3° | 109.5° |
| C1 | C2 | H3 | 109.8° | 109.5° |
| C1 | C2 | H4 | 109.8° | 109.5° |
| N1 | C3 | C6 | 109.7° | 120.0° |
| C3 | N1 | H12 | 118.2° | 120.0° |
| C3 | C6 | H9 | 109.5° | 109.4° |
| C3 | C6 | H10 | 109.5° | 109.5° |
| C3 | C6 | H11 | 109.5° | 109.5° |
| O12 | C11 | C10 | 111.7° | 109.5° |
| O12 | C11 | H19 | 108.9° | 109.5° |
| O12 | C11 | H20 | 108.9° | 109.5° |
| C2 | O3 | C4 | 113.4° | 114.0° |
| O3 | C2 | H3 | 109.8° | 109.5° |
| O3 | C2 | H4 | 109.8° | 109.5° |
| C11 | C10 | O9 | 110.1° | 109.5° |
| C11 | C10 | H17 | 109.3° | 109.5° |
| C11 | C10 | H18 | 109.3° | 109.4° |
| C10 | C11 | H19 | 108.9° | 109.5° |
| C10 | C11 | H20 | 108.9° | 109.5° |
| O3 | C4 | C5 | 108.1° | 109.5° |
| O3 | C4 | H5 | 109.8° | 109.5° |
| O3 | C4 | H6 | 109.8° | 109.5° |
| C4 | C5 | O6 | 109.0° | 109.5° |
| C5 | C4 | H5 | 109.8° | 109.5° |
| C5 | C4 | H6 | 109.8° | 109.4° |
| C4 | C5 | H7 | 109.6° | 109.5° |
| C4 | C5 | H8 | 109.6° | 109.4° |
| C10 | O9 | C8 | 114.6° | 114.0° |
| O9 | C10 | H17 | 109.4° | 109.5° |
| O9 | C10 | H18 | 109.3° | 109.5° |
| O9 | C8 | C7 | 111.2° | 109.5° |
| O9 | C8 | H15 | 109.0° | 109.5° |
| O9 | C8 | H16 | 109.0° | 109.5° |
| C5 | O6 | C7 | 113.0° | 114.0° |
| O6 | C5 | H7 | 109.6° | 109.5° |
| O6 | C5 | H8 | 109.6° | 109.5° |
| C8 | C7 | O6 | 110.6° | 109.5° |
| C8 | C7 | H13 | 109.2° | 109.5° |
| C8 | C7 | H14 | 109.2° | 109.5° |
| C7 | C8 | H15 | 109.0° | 109.5° |
| C7 | C8 | H16 | 109.0° | 109.5° |
| O6 | C7 | H13 | 109.2° | 109.4° |
| O6 | C7 | H14 | 109.1° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.4° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.4° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.4° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.4° |
| C15 | O1 | H25 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | C14 | O1 | 178.4° | 179.9° |
| O16 | C15 | C14 | C13 | 71.3° | 0.1° |
| O16 | C15 | C14 | H23 | 48.7° | 120.0° |
| O16 | C15 | C14 | H24 | 168.7° | 120.1° |
| O16 | C15 | O1 | H25 | 0.0° | 0.1° |
| C15 | C14 | C13 | H23 | 120.0° | 120.0° |
| C15 | C14 | C13 | H24 | 120.0° | 120.0° |
| C15 | C14 | C13 | O12 | 130.4° | 180.0° |
| C15 | C14 | C13 | H21 | 10.2° | 60.0° |
| C15 | C14 | C13 | H22 | 109.5° | 60.0° |
| C15 | C14 | H23 | H24 | 120.0° | 119.9° |
| C14 | C15 | O1 | H25 | 178.3° | 180.0° |
| C14 | C13 | O12 | H21 | 120.1° | 120.0° |
| C14 | C13 | O12 | H22 | 120.1° | 120.0° |
| C14 | C13 | O12 | C11 | 98.6° | 180.0° |
| C14 | C13 | H21 | H22 | 119.6° | 120.0° |
| C13 | C14 | H23 | H24 | 120.0° | 120.0° |
| C13 | C14 | C15 | O1 | 107.1° | 179.9° |
| O4 | C3 | N1 | C1 | 2.9° | 0.0° |
| O4 | C3 | N1 | C6 | 177.5° | 180.0° |
| O4 | C3 | C6 | H9 | 0.0° | 180.0° |
| O4 | C3 | C6 | H10 | 120.0° | 60.0° |
| O4 | C3 | C6 | H11 | 120.0° | 60.0° |
| O4 | C3 | N1 | H12 | 177.0° | 179.9° |
| C13 | O12 | C11 | C10 | 171.5° | 180.0° |
| C13 | O12 | C11 | H19 | 51.2° | 60.0° |
| C13 | O12 | C11 | H20 | 68.1° | 60.0° |
| O12 | C13 | H21 | H22 | 119.6° | 120.0° |
| O12 | C13 | C14 | H23 | 109.6° | 60.0° |
| O12 | C13 | C14 | H24 | 10.4° | 60.0° |
| N1 | C1 | C2 | H1 | 120.1° | 120.0° |
| N1 | C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | N1 | C3 | H12 | 180.0° | 180.0° |
| C1 | N1 | C3 | C6 | 179.6° | 180.0° |
| N1 | C1 | C2 | O3 | 120.2° | 65.0° |
| N1 | C1 | H1 | H2 | 119.8° | 120.0° |
| N1 | C1 | C2 | H3 | 120.0° | 175.0° |
| N1 | C1 | C2 | H4 | 0.4° | 55.0° |
| C2 | C1 | N1 | C3 | 158.2° | 180.0° |
| C1 | C2 | O3 | H3 | 119.8° | 120.0° |
| C1 | C2 | O3 | H4 | 119.8° | 120.0° |
| C1 | C2 | O3 | C4 | 171.5° | 180.0° |
| C2 | C1 | H1 | H2 | 119.8° | 120.0° |
| C1 | C2 | H3 | H4 | 120.7° | 120.0° |
| C2 | C1 | N1 | H12 | 21.9° | 0.0° |
| C3 | N1 | C1 | H1 | 81.8° | 60.0° |
| C3 | N1 | C1 | H2 | 38.1° | 60.0° |
| N1 | C3 | C6 | H9 | 177.7° | 0.0° |
| N1 | C3 | C6 | H10 | 57.7° | 120.0° |
| N1 | C3 | C6 | H11 | 62.2° | 120.0° |
| C3 | C6 | H9 | H10 | 120.0° | 120.0° |
| C3 | C6 | H9 | H11 | 120.0° | 120.0° |
| C3 | C6 | H10 | H11 | 120.0° | 120.0° |
| C6 | C3 | N1 | H12 | 0.5° | 0.1° |
| O12 | C11 | C10 | H19 | 120.3° | 120.0° |
| O12 | C11 | C10 | H20 | 120.3° | 120.0° |
| O12 | C11 | C10 | O9 | 18.5° | 65.0° |
| O12 | C11 | C10 | H17 | 138.7° | 55.0° |
| O12 | C11 | C10 | H18 | 101.5° | 175.0° |
| O12 | C11 | H19 | H20 | 119.0° | 120.0° |
| C11 | O12 | C13 | H21 | 21.5° | 60.0° |
| C11 | O12 | C13 | H22 | 141.3° | 60.0° |
| C2 | O3 | C4 | C5 | 175.3° | 180.0° |
| O3 | C2 | C1 | H1 | 0.2° | 175.0° |
| O3 | C2 | C1 | H2 | 119.7° | 55.0° |
| O3 | C2 | H3 | H4 | 120.6° | 120.1° |
| C2 | O3 | C4 | H5 | 64.9° | 60.0° |
| C2 | O3 | C4 | H6 | 55.5° | 60.0° |
| C11 | C10 | O9 | H17 | 120.1° | 120.0° |
| C11 | C10 | O9 | H18 | 120.1° | 119.9° |
| C11 | C10 | O9 | C8 | 172.0° | 180.0° |
| C11 | C10 | H17 | H18 | 119.7° | 120.0° |
| C10 | C11 | H19 | H20 | 119.0° | 120.0° |
| O3 | C4 | C5 | H5 | 119.8° | 120.0° |
| O3 | C4 | C5 | H6 | 119.8° | 120.0° |
| O3 | C4 | C5 | O6 | 91.9° | 65.0° |
| C4 | O3 | C2 | H3 | 68.7° | 60.0° |
| C4 | O3 | C2 | H4 | 51.7° | 60.0° |
| O3 | C4 | H5 | H6 | 120.6° | 120.0° |
| O3 | C4 | C5 | H7 | 28.0° | 175.0° |
| O3 | C4 | C5 | H8 | 148.2° | 55.0° |
| C4 | C5 | O6 | H7 | 119.9° | 120.0° |
| C4 | C5 | O6 | H8 | 119.9° | 120.0° |
| C4 | C5 | O6 | C7 | 163.8° | 180.0° |
| C5 | C4 | H5 | H6 | 120.6° | 120.0° |
| C4 | C5 | H7 | H8 | 120.2° | 119.9° |
| C10 | O9 | C8 | C7 | 137.0° | 180.0° |
| C10 | O9 | C8 | H15 | 102.7° | 60.0° |
| C10 | O9 | C8 | H16 | 16.7° | 60.1° |
| O9 | C10 | H17 | H18 | 119.7° | 120.0° |
| O9 | C10 | C11 | H19 | 101.8° | 175.0° |
| O9 | C10 | C11 | H20 | 138.9° | 55.0° |
| O9 | C8 | C7 | H15 | 120.3° | 120.0° |
| O9 | C8 | C7 | H16 | 120.3° | 120.0° |
| O9 | C8 | C7 | O6 | 100.7° | 65.0° |
| O9 | C8 | C7 | H13 | 139.1° | 55.0° |
| O9 | C8 | C7 | H14 | 19.4° | 175.0° |
| O9 | C8 | H15 | H16 | 119.2° | 120.0° |
| C8 | O9 | C10 | H17 | 51.9° | 60.0° |
| C8 | O9 | C10 | H18 | 67.9° | 60.1° |
| C5 | O6 | C7 | C8 | 76.5° | 180.0° |
| O6 | C5 | C4 | H5 | 148.3° | 175.0° |
| O6 | C5 | C4 | H6 | 27.9° | 55.0° |
| O6 | C5 | H7 | H8 | 120.2° | 120.0° |
| C5 | O6 | C7 | H13 | 163.3° | 60.0° |
| C5 | O6 | C7 | H14 | 43.6° | 60.0° |
| C8 | C7 | O6 | H13 | 120.2° | 120.0° |
| C8 | C7 | O6 | H14 | 120.2° | 120.0° |
| C8 | C7 | H13 | H14 | 119.5° | 120.0° |
| C7 | C8 | H15 | H16 | 119.2° | 120.0° |
| C7 | O6 | C5 | H7 | 76.3° | 60.0° |
| C7 | O6 | C5 | H8 | 43.9° | 60.0° |
| O6 | C7 | H13 | H14 | 119.5° | 120.0° |
| O6 | C7 | C8 | H15 | 19.5° | 175.1° |
| O6 | C7 | C8 | H16 | 139.0° | 55.0° |
| H1 | C1 | C2 | H3 | 119.9° | 55.0° |
| H1 | C1 | C2 | H4 | 119.6° | 65.0° |
| H1 | C1 | N1 | H12 | 98.2° | 119.9° |
| H2 | C1 | C2 | H3 | 0.1° | 65.0° |
| H2 | C1 | C2 | H4 | 120.5° | 175.0° |
| H2 | C1 | N1 | H12 | 141.9° | 120.0° |
| H5 | C4 | C5 | H7 | 91.8° | 55.0° |
| H5 | C4 | C5 | H8 | 28.4° | 65.0° |
| H6 | C4 | C5 | H7 | 147.8° | 65.0° |
| H6 | C4 | C5 | H8 | 92.0° | 175.0° |
| H9 | C6 | H10 | H11 | 120.0° | 120.1° |
| H13 | C7 | C8 | H15 | 100.6° | 65.0° |
| H13 | C7 | C8 | H16 | 18.8° | 174.9° |
| H14 | C7 | C8 | H15 | 139.7° | 55.0° |
| H14 | C7 | C8 | H16 | 100.8° | 65.0° |
| H17 | C10 | C11 | H19 | 18.3° | 65.0° |
| H17 | C10 | C11 | H20 | 101.0° | 175.0° |
| H18 | C10 | C11 | H19 | 138.1° | 55.0° |
| H18 | C10 | C11 | H20 | 18.8° | 64.9° |
| H21 | C13 | C14 | H23 | 130.2° | 180.0° |
| H21 | C13 | C14 | H24 | 109.8° | 60.0° |
| H22 | C13 | C14 | H23 | 10.5° | 60.0° |
| H22 | C13 | C14 | H24 | 130.5° | 180.0° |
| H23 | C14 | C15 | O1 | 132.9° | 59.9° |
| H24 | C14 | C15 | O1 | 12.9° | 60.0° |
