0H0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | sing | 1.43Å | 1.45Å | |
| O2 | C2 | sing | 1.43Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.59Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O6 | sing | 1.43Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | N5 | sing | 1.46Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | O7 | sing | 1.43Å | 1.41Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | O8 | sing | 1.43Å | 1.41Å | |
| C9 | O9 | sing | 1.43Å | 1.39Å | |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C10 | N5 | sing | 1.35Å | 1.46Å | |
| C10 | O10 | doub | 1.21Å | 1.19Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O1A | doub | 1.21Å | 1.28Å | |
| C1 | O1B | sing | 1.34Å | 1.28Å | |
| C14 | C15 | sing | 1.53Å | 443.46Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| O1B | H20 | sing | 0.97Å | 0.95Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å | |
| O7 | H22 | sing | 0.97Å | 0.95Å | |
| O8 | H23 | sing | 0.97Å | 0.95Å | |
| O9 | H24 | sing | 0.97Å | 0.95Å | |
| C15 | H25 | sing | 1.09Å | 0.00Å | |
| C15 | H26 | sing | 1.09Å | 0.00Å | |
| C15 | H27 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O2 | C2 | 118.3° | 114.0° |
| O2 | C12 | C13 | 109.8° | 109.5° |
| O2 | C12 | H1 | 109.4° | 109.4° |
| O2 | C12 | H2 | 109.4° | 109.5° |
| O2 | C2 | C3 | 110.3° | 109.5° |
| O2 | C2 | O6 | 107.9° | 109.5° |
| O2 | C2 | C1 | 107.6° | 109.5° |
| C12 | C13 | C14 | 112.2° | 109.5° |
| C13 | C12 | H1 | 109.4° | 109.5° |
| C13 | C12 | H2 | 109.4° | 109.5° |
| C12 | C13 | H3 | 108.8° | 109.4° |
| C12 | C13 | H4 | 108.8° | 109.5° |
| C13 | C14 | C15 | 67.5° | 109.5° |
| C14 | C13 | H3 | 108.8° | 109.4° |
| C14 | C13 | H4 | 108.8° | 109.5° |
| C13 | C14 | H5 | 118.7° | 109.4° |
| C13 | C14 | H6 | 118.7° | 109.5° |
| C3 | C2 | O6 | 111.2° | 109.4° |
| C2 | C3 | C4 | 112.9° | 109.1° |
| C3 | C2 | C1 | 111.3° | 109.4° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| C2 | C3 | H8 | 108.6° | 109.5° |
| C2 | O6 | C6 | 115.8° | 114.1° |
| O6 | C2 | C1 | 108.4° | 109.5° |
| C3 | C4 | C5 | 111.0° | 109.0° |
| C3 | C4 | O4 | 112.8° | 109.5° |
| C4 | C3 | H7 | 108.6° | 109.5° |
| C4 | C3 | H8 | 108.6° | 109.5° |
| C3 | C4 | H9 | 107.5° | 109.5° |
| C5 | C4 | O4 | 109.9° | 109.6° |
| C4 | C5 | C6 | 106.3° | 109.2° |
| C4 | C5 | N5 | 108.3° | 109.5° |
| C5 | C4 | H9 | 107.6° | 109.6° |
| C4 | C5 | H10 | 110.5° | 109.5° |
| O4 | C4 | H9 | 108.0° | 109.6° |
| C4 | O4 | H21 | 109.5° | 114.0° |
| C6 | C5 | N5 | 111.3° | 109.6° |
| C5 | C6 | C7 | 116.5° | 109.5° |
| C5 | C6 | O6 | 108.9° | 109.5° |
| C6 | C5 | H10 | 110.1° | 109.5° |
| C5 | C6 | H11 | 107.5° | 109.4° |
| C5 | N5 | C10 | 124.3° | 120.0° |
| N5 | C5 | H10 | 110.3° | 109.5° |
| C5 | N5 | H19 | 117.9° | 119.9° |
| C7 | C6 | O6 | 108.2° | 109.5° |
| C6 | C7 | C8 | 109.9° | 109.5° |
| C6 | C7 | O7 | 108.7° | 109.5° |
| C7 | C6 | H11 | 107.5° | 109.5° |
| C6 | C7 | H12 | 108.7° | 109.4° |
| O6 | C6 | H11 | 108.0° | 109.5° |
| C8 | C7 | O7 | 110.7° | 109.5° |
| C7 | C8 | C9 | 111.4° | 109.4° |
| C7 | C8 | O8 | 112.6° | 109.5° |
| C8 | C7 | H12 | 108.4° | 109.5° |
| C7 | C8 | H13 | 108.1° | 109.4° |
| O7 | C7 | H12 | 110.4° | 109.5° |
| C7 | O7 | H22 | 109.5° | 114.0° |
| C9 | C8 | O8 | 106.5° | 109.6° |
| C8 | C9 | O9 | 107.2° | 109.4° |
| C9 | C8 | H13 | 108.2° | 109.5° |
| C8 | C9 | H14 | 110.0° | 109.5° |
| C8 | C9 | H15 | 110.0° | 109.5° |
| O8 | C8 | H13 | 109.9° | 109.5° |
| C8 | O8 | H23 | 109.5° | 113.9° |
| O9 | C9 | H14 | 110.0° | 109.5° |
| O9 | C9 | H15 | 110.0° | 109.4° |
| C9 | O9 | H24 | 109.5° | 114.0° |
| C11 | C10 | N5 | 117.0° | 120.0° |
| C11 | C10 | O10 | 122.1° | 120.0° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C10 | C11 | H18 | 109.4° | 109.5° |
| N5 | C10 | O10 | 120.9° | 120.0° |
| C10 | N5 | H19 | 117.9° | 120.0° |
| C2 | C1 | O1A | 120.5° | 120.0° |
| C2 | C1 | O1B | 120.2° | 120.0° |
| O1A | C1 | O1B | 119.3° | 120.0° |
| C1 | O1B | H20 | 109.5° | 117.0° |
| C15 | C14 | H5 | 118.7° | 109.5° |
| C15 | C14 | H6 | 118.7° | 109.5° |
| C14 | C15 | H25 | 90.0° | 109.5° |
| C14 | C15 | H26 | 90.0° | 109.5° |
| C14 | C15 | H27 | 90.0° | 109.4° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.4° | 109.6° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.4° |
| H25 | C15 | H26 | 90.0° | 109.5° |
| H25 | C15 | H27 | 90.0° | 109.5° |
| H26 | C15 | H27 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | C13 | H1 | 120.0° | 120.0° |
| O2 | C12 | C13 | H2 | 120.1° | 120.1° |
| O2 | C12 | C13 | C14 | 132.2° | 180.0° |
| C12 | O2 | C2 | C3 | 178.3° | 62.9° |
| C12 | O2 | C2 | O6 | 56.7° | 57.1° |
| C12 | O2 | C2 | C1 | 60.1° | 177.2° |
| O2 | C12 | H1 | H2 | 119.9° | 120.0° |
| O2 | C12 | C13 | H3 | 11.7° | 60.0° |
| O2 | C12 | C13 | H4 | 107.4° | 59.9° |
| C2 | O2 | C12 | C13 | 178.7° | 174.6° |
| O2 | C2 | C3 | O6 | 119.6° | 120.0° |
| O2 | C2 | C3 | C1 | 119.4° | 120.0° |
| O2 | C2 | O6 | C1 | 116.3° | 120.1° |
| O2 | C2 | C3 | C4 | 163.1° | 177.6° |
| O2 | C2 | O6 | C6 | 166.6° | 178.9° |
| O2 | C2 | C1 | O1A | 117.8° | 3.8° |
| O2 | C2 | C1 | O1B | 59.5° | 176.2° |
| C2 | O2 | C12 | H1 | 58.6° | 65.4° |
| C2 | O2 | C12 | H2 | 61.3° | 54.6° |
| O2 | C2 | C3 | H7 | 42.6° | 57.7° |
| O2 | C2 | C3 | H8 | 76.4° | 62.5° |
| C12 | C13 | C14 | H3 | 120.4° | 119.9° |
| C12 | C13 | C14 | H4 | 120.4° | 120.1° |
| C12 | C13 | C14 | C15 | 71.9° | 180.0° |
| C13 | C12 | H1 | H2 | 119.9° | 120.0° |
| C12 | C13 | H3 | H4 | 118.8° | 120.0° |
| C12 | C13 | C14 | H5 | 176.6° | 60.0° |
| C12 | C13 | C14 | H6 | 39.5° | 59.9° |
| C13 | C14 | C15 | H5 | 111.4° | 120.0° |
| C13 | C14 | C15 | H6 | 111.4° | 120.0° |
| C14 | C13 | C12 | H1 | 107.8° | 60.0° |
| C14 | C13 | C12 | H2 | 12.1° | 59.9° |
| C14 | C13 | H3 | H4 | 118.7° | 120.0° |
| C13 | C14 | H5 | H6 | 140.7° | 119.9° |
| C13 | C14 | C15 | H25 | 90.0° | 60.0° |
| C13 | C14 | C15 | H26 | 90.0° | 60.0° |
| C13 | C14 | C15 | H27 | 90.0° | 180.0° |
| C3 | C2 | O6 | C1 | 122.7° | 120.0° |
| C2 | C3 | C4 | H7 | 120.5° | 119.9° |
| C2 | C3 | C4 | H8 | 120.5° | 119.9° |
| C2 | C3 | C4 | C5 | 55.3° | 57.0° |
| C2 | C3 | C4 | O4 | 179.1° | 176.8° |
| C3 | C2 | O6 | C6 | 45.5° | 61.1° |
| C3 | C2 | C1 | O1A | 121.3° | 123.8° |
| C3 | C2 | C1 | O1B | 61.4° | 56.2° |
| C2 | C3 | H7 | H8 | 118.4° | 120.2° |
| C2 | C3 | C4 | H9 | 62.1° | 62.9° |
| O6 | C2 | C3 | C4 | 43.4° | 57.6° |
| C2 | O6 | C6 | C5 | 56.8° | 61.1° |
| C2 | O6 | C6 | C7 | 175.8° | 178.9° |
| O6 | C2 | C1 | O1A | 1.4° | 116.3° |
| O6 | C2 | C1 | O1B | 175.9° | 63.7° |
| O6 | C2 | C3 | H7 | 77.1° | 62.3° |
| O6 | C2 | C3 | H8 | 163.9° | 177.5° |
| C2 | O6 | C6 | H11 | 59.7° | 58.8° |
| C3 | C4 | C5 | O4 | 125.4° | 119.9° |
| C3 | C4 | C5 | H9 | 117.3° | 119.9° |
| C3 | C4 | O4 | H9 | 118.6° | 120.2° |
| C3 | C4 | C5 | C6 | 64.5° | 56.9° |
| C3 | C4 | C5 | N5 | 175.8° | 176.9° |
| C4 | C3 | C2 | C1 | 77.6° | 62.4° |
| C4 | C3 | H7 | H8 | 118.4° | 120.2° |
| C3 | C4 | C5 | H10 | 55.0° | 63.0° |
| C3 | C4 | O4 | H21 | 180.0° | 59.9° |
| C5 | C4 | O4 | H9 | 117.1° | 120.3° |
| C4 | C5 | C6 | N5 | 117.7° | 119.9° |
| C4 | C5 | C6 | H10 | 119.7° | 119.9° |
| C4 | C5 | N5 | H10 | 121.0° | 120.1° |
| C4 | C5 | C6 | C7 | 173.5° | 177.6° |
| C4 | C5 | C6 | O6 | 63.8° | 57.6° |
| C4 | C5 | N5 | C10 | 111.5° | 85.0° |
| C5 | C4 | C3 | H7 | 65.2° | 62.9° |
| C5 | C4 | C3 | H8 | 175.8° | 176.9° |
| C4 | C5 | C6 | H11 | 52.9° | 62.4° |
| C4 | C5 | N5 | H19 | 68.6° | 95.0° |
| C5 | C4 | O4 | H21 | 55.6° | 179.5° |
| O4 | C4 | C5 | C6 | 170.1° | 176.8° |
| O4 | C4 | C5 | N5 | 50.5° | 63.2° |
| O4 | C4 | C3 | H7 | 58.5° | 57.0° |
| O4 | C4 | C3 | H8 | 60.4° | 63.3° |
| O4 | C4 | C5 | H10 | 70.4° | 56.9° |
| C6 | C5 | N5 | H10 | 122.5° | 120.2° |
| C5 | C6 | C7 | O6 | 123.0° | 120.0° |
| C5 | C6 | C7 | H11 | 120.6° | 120.0° |
| C5 | C6 | O6 | H11 | 116.5° | 120.0° |
| C5 | C6 | C7 | C8 | 170.2° | 175.1° |
| C5 | C6 | C7 | O7 | 48.8° | 55.0° |
| C6 | C5 | N5 | C10 | 132.1° | 155.3° |
| C6 | C5 | C4 | H9 | 52.9° | 62.9° |
| C5 | C6 | C7 | H12 | 71.3° | 65.0° |
| C6 | C5 | N5 | H19 | 47.9° | 24.7° |
| N5 | C5 | C6 | C7 | 55.9° | 62.5° |
| N5 | C5 | C6 | O6 | 178.5° | 177.5° |
| C5 | N5 | C10 | C11 | 179.1° | 180.0° |
| C5 | N5 | C10 | H19 | 180.0° | 180.0° |
| C5 | N5 | C10 | O10 | 0.7° | 0.0° |
| N5 | C5 | C4 | H9 | 66.8° | 57.1° |
| N5 | C5 | C6 | H11 | 64.7° | 57.5° |
| C7 | C6 | O6 | H11 | 116.0° | 120.0° |
| C6 | C7 | C8 | O7 | 120.1° | 120.0° |
| C6 | C7 | C8 | H12 | 118.7° | 119.9° |
| C6 | C7 | O7 | H12 | 119.1° | 119.9° |
| C6 | C7 | C8 | C9 | 150.2° | 180.0° |
| C6 | C7 | C8 | O8 | 30.6° | 60.0° |
| C7 | C6 | C5 | H10 | 66.8° | 57.7° |
| C6 | C7 | C8 | H13 | 91.1° | 60.0° |
| C6 | C7 | O7 | H22 | 180.0° | 60.0° |
| O6 | C6 | C7 | C8 | 47.2° | 55.1° |
| O6 | C6 | C7 | O7 | 74.2° | 65.0° |
| C6 | O6 | C2 | C1 | 77.1° | 58.8° |
| O6 | C6 | C5 | H10 | 55.9° | 62.3° |
| O6 | C6 | C7 | H12 | 165.7° | 175.0° |
| C8 | C7 | O7 | H12 | 120.0° | 120.0° |
| C7 | C8 | C9 | O8 | 123.2° | 120.0° |
| C7 | C8 | C9 | H13 | 118.7° | 119.9° |
| C7 | C8 | O8 | H13 | 120.6° | 120.0° |
| C7 | C8 | C9 | O9 | 64.6° | 175.0° |
| C8 | C7 | C6 | H11 | 69.2° | 65.0° |
| C7 | C8 | C9 | H14 | 55.0° | 55.0° |
| C7 | C8 | C9 | H15 | 175.7° | 65.1° |
| C8 | C7 | O7 | H22 | 59.1° | 60.1° |
| C7 | C8 | O8 | H23 | 34.9° | 60.1° |
| O7 | C7 | C8 | C9 | 89.7° | 60.0° |
| O7 | C7 | C8 | O8 | 150.7° | 180.0° |
| O7 | C7 | C6 | H11 | 169.5° | 175.0° |
| O7 | C7 | C8 | H13 | 29.0° | 60.0° |
| C9 | C8 | O8 | H13 | 116.9° | 120.0° |
| C8 | C9 | O9 | H14 | 119.7° | 120.0° |
| C8 | C9 | O9 | H15 | 119.6° | 120.0° |
| C9 | C8 | C7 | H12 | 31.5° | 60.1° |
| C8 | C9 | H14 | H15 | 121.0° | 120.1° |
| C9 | C8 | O8 | H23 | 157.3° | 59.9° |
| C8 | C9 | O9 | H24 | 180.0° | 180.0° |
| O8 | C8 | C9 | O9 | 172.2° | 65.0° |
| O8 | C8 | C7 | H12 | 88.1° | 60.0° |
| O8 | C8 | C9 | H14 | 68.2° | 175.0° |
| O8 | C8 | C9 | H15 | 52.6° | 54.9° |
| O9 | C9 | C8 | H13 | 54.1° | 55.1° |
| O9 | C9 | H14 | H15 | 121.0° | 120.0° |
| C11 | C10 | N5 | O10 | 179.8° | 180.0° |
| C10 | C11 | H16 | H17 | 120.0° | 120.0° |
| C10 | C11 | H16 | H18 | 120.0° | 120.0° |
| C10 | C11 | H17 | H18 | 120.0° | 120.0° |
| C11 | C10 | N5 | H19 | 0.9° | 0.0° |
| C10 | N5 | C5 | H10 | 9.6° | 35.1° |
| N5 | C10 | C11 | H16 | 179.8° | 60.0° |
| N5 | C10 | C11 | H17 | 59.8° | 180.0° |
| N5 | C10 | C11 | H18 | 60.2° | 60.0° |
| O10 | C10 | C11 | H16 | 0.0° | 120.0° |
| O10 | C10 | C11 | H17 | 120.0° | 0.0° |
| O10 | C10 | C11 | H18 | 120.0° | 120.0° |
| O10 | C10 | N5 | H19 | 179.3° | 180.0° |
| C2 | C1 | O1A | O1B | 177.3° | 180.0° |
| C1 | C2 | C3 | H7 | 161.9° | 177.7° |
| C1 | C2 | C3 | H8 | 42.9° | 57.5° |
| C2 | C1 | O1B | H20 | 177.4° | 180.0° |
| O1A | C1 | O1B | H20 | 0.0° | 0.0° |
| C15 | C14 | C13 | H3 | 48.5° | 60.0° |
| C15 | C14 | C13 | H4 | 167.6° | 60.0° |
| C15 | C14 | H5 | H6 | 140.7° | 120.1° |
| C14 | C15 | H25 | H26 | 90.0° | 120.0° |
| C14 | C15 | H25 | H27 | 90.0° | 120.0° |
| C14 | C15 | H26 | H27 | 90.0° | 119.9° |
| H1 | C12 | C13 | H3 | 131.8° | 180.0° |
| H1 | C12 | C13 | H4 | 12.6° | 60.0° |
| H2 | C12 | C13 | H3 | 108.3° | 60.0° |
| H2 | C12 | C13 | H4 | 132.5° | NaN° |
| H3 | C13 | C14 | H5 | 63.0° | 180.0° |
| H3 | C13 | C14 | H6 | 159.9° | 60.0° |
| H4 | C13 | C14 | H5 | 56.2° | 60.0° |
| H4 | C13 | C14 | H6 | 80.9° | 180.0° |
| H5 | C14 | C15 | H25 | 90.0° | 180.0° |
| H5 | C14 | C15 | H26 | 90.0° | 60.0° |
| H5 | C14 | C15 | H27 | 90.0° | 60.0° |
| H6 | C14 | C15 | H25 | 90.0° | 60.0° |
| H6 | C14 | C15 | H26 | 90.0° | 180.0° |
| H6 | C14 | C15 | H27 | 90.0° | 60.0° |
| H7 | C3 | C4 | H9 | 177.4° | 177.2° |
| H8 | C3 | C4 | H9 | 58.4° | 57.0° |
| H9 | C4 | C5 | H10 | 172.3° | 177.2° |
| H9 | C4 | O4 | H21 | 61.5° | 60.3° |
| H10 | C5 | C6 | H11 | 172.6° | 177.7° |
| H10 | C5 | N5 | H19 | 170.4° | 144.9° |
| H11 | C6 | C7 | H12 | 49.3° | 55.0° |
| H12 | C7 | C8 | H13 | 150.2° | 180.0° |
| H12 | C7 | O7 | H22 | 60.9° | 179.9° |
| H13 | C8 | C9 | H14 | 173.7° | 64.9° |
| H13 | C8 | C9 | H15 | 65.6° | 175.0° |
| H13 | C8 | O8 | H23 | 85.8° | 180.0° |
| H14 | C9 | O9 | H24 | 60.3° | 60.0° |
| H15 | C9 | O9 | H24 | 60.4° | 60.0° |
| H16 | C11 | H17 | H18 | 120.0° | 120.0° |
| H25 | C15 | H26 | H27 | 90.0° | 120.1° |
