115
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C5 | sing | 1.43Å | 1.40Å | |
| C92 | C91 | sing | 1.53Å | 1.54Å | |
| C93 | C91 | sing | 1.53Å | 1.55Å | |
| C91 | N1 | sing | 1.46Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | doub | 1.33Å | 1.33Å | |
| N1 | C9 | sing | 1.38Å | 1.46Å | Aromatic |
| N1 | C15 | sing | 1.38Å | 1.30Å | Aromatic |
| C7 | C9 | sing | 1.47Å | 1.37Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | O1B | doub | 1.21Å | 1.22Å | |
| C1 | O1A | sing | 1.34Å | 1.35Å | |
| C8 | C10 | sing | 1.47Å | 1.50Å | Aromatic |
| C8 | C81 | sing | 1.48Å | 1.52Å | |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.40Å | Aromatic |
| C81 | C86 | doub | 1.39Å | 1.41Å | Aromatic |
| C81 | C82 | sing | 1.40Å | 1.41Å | Aromatic |
| C86 | C85 | sing | 1.38Å | 1.39Å | Aromatic |
| C82 | C83 | doub | 1.38Å | 1.40Å | Aromatic |
| C85 | C84 | doub | 1.39Å | 1.40Å | Aromatic |
| C83 | C84 | sing | 1.39Å | 1.40Å | Aromatic |
| C84 | F1 | sing | 1.35Å | 1.36Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C83 | H5 | sing | 1.08Å | 1.08Å | |
| C82 | H6 | sing | 1.08Å | 1.08Å | |
| C86 | H7 | sing | 1.08Å | 1.08Å | |
| C85 | H8 | sing | 1.08Å | 1.08Å | |
| O1A | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C91 | H19 | sing | 1.09Å | 1.10Å | |
| C92 | H20 | sing | 1.09Å | 1.10Å | |
| C92 | H21 | sing | 1.09Å | 1.10Å | |
| C92 | H22 | sing | 1.09Å | 1.10Å | |
| C93 | H23 | sing | 1.09Å | 1.10Å | |
| C93 | H24 | sing | 1.09Å | 1.10Å | |
| C93 | H25 | sing | 1.09Å | 1.10Å | |
| O5 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C5 | C4 | 106.7° | 109.5° |
| O5 | C5 | C6 | 111.2° | 109.5° |
| O5 | C5 | H16 | 110.5° | 109.5° |
| C5 | O5 | H26 | 109.5° | 114.0° |
| C92 | C91 | C93 | 110.7° | 109.5° |
| C92 | C91 | N1 | 112.2° | 109.5° |
| C92 | C91 | H19 | 107.5° | 109.4° |
| C91 | C92 | H20 | 109.5° | 109.4° |
| C91 | C92 | H21 | 109.5° | 109.5° |
| C91 | C92 | H22 | 109.5° | 109.5° |
| C93 | C91 | N1 | 111.4° | 109.5° |
| C93 | C91 | H19 | 107.3° | 109.5° |
| C91 | C93 | H23 | 109.5° | 109.5° |
| C91 | C93 | H24 | 109.5° | 109.5° |
| C91 | C93 | H25 | 109.5° | 109.4° |
| C91 | N1 | C9 | 123.3° | 124.9° |
| C91 | N1 | C15 | 128.6° | 124.9° |
| N1 | C91 | H19 | 107.5° | 109.5° |
| C4 | C5 | C6 | 110.8° | 109.4° |
| C5 | C4 | C3 | 113.0° | 109.5° |
| C5 | C4 | H14 | 108.6° | 109.5° |
| C5 | C4 | H15 | 108.6° | 109.5° |
| C4 | C5 | H16 | 108.6° | 109.5° |
| C5 | C6 | C7 | 126.3° | 120.0° |
| C6 | C5 | H16 | 108.9° | 109.5° |
| C5 | C6 | H17 | 116.9° | 120.0° |
| C4 | C3 | C2 | 111.7° | 109.5° |
| C4 | C3 | O3 | 108.0° | 109.5° |
| C4 | C3 | H13 | 109.2° | 109.4° |
| C3 | C4 | H14 | 108.6° | 109.4° |
| C3 | C4 | H15 | 108.6° | 109.5° |
| C6 | C7 | C9 | 130.9° | 120.0° |
| C7 | C6 | H17 | 116.8° | 120.0° |
| C6 | C7 | H18 | 114.5° | 120.1° |
| C9 | N1 | C15 | 107.2° | 110.1° |
| N1 | C9 | C7 | 126.3° | 125.4° |
| N1 | C9 | C8 | 112.1° | 109.1° |
| N1 | C15 | C14 | 130.2° | 132.9° |
| N1 | C15 | C10 | 110.3° | 107.9° |
| C7 | C9 | C8 | 121.6° | 125.4° |
| C9 | C7 | H18 | 114.6° | 120.0° |
| C2 | C3 | O3 | 108.1° | 109.5° |
| C3 | C2 | C1 | 114.4° | 109.5° |
| C3 | C2 | H11 | 108.2° | 109.4° |
| C3 | C2 | H12 | 108.2° | 109.5° |
| C2 | C3 | H13 | 109.2° | 109.5° |
| C3 | O3 | H10 | 109.5° | 114.0° |
| O3 | C3 | H13 | 110.7° | 109.4° |
| C2 | C1 | O1B | 123.7° | 120.0° |
| C2 | C1 | O1A | 112.8° | 120.0° |
| C1 | C2 | H11 | 108.2° | 109.5° |
| C1 | C2 | H12 | 108.2° | 109.5° |
| C15 | C14 | C13 | 119.6° | 119.9° |
| C14 | C15 | C10 | 119.5° | 119.2° |
| C15 | C14 | H1 | 120.2° | 120.1° |
| C14 | C13 | C12 | 120.0° | 120.6° |
| C13 | C14 | H1 | 120.2° | 120.0° |
| C14 | C13 | H2 | 120.0° | 119.8° |
| C9 | C8 | C10 | 101.4° | 106.4° |
| C9 | C8 | C81 | 130.3° | 126.8° |
| C15 | C10 | C8 | 109.0° | 106.4° |
| C15 | C10 | C11 | 121.8° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.5° |
| C12 | C13 | H2 | 120.0° | 119.6° |
| C13 | C12 | H3 | 119.8° | 119.7° |
| O1B | C1 | O1A | 123.5° | 120.0° |
| C1 | O1A | H9 | 109.5° | 117.0° |
| C10 | C8 | C81 | 128.3° | 126.8° |
| C8 | C10 | C11 | 129.2° | 133.6° |
| C8 | C81 | C86 | 118.7° | 120.1° |
| C8 | C81 | C82 | 121.2° | 120.1° |
| C10 | C11 | C12 | 118.7° | 119.8° |
| C10 | C11 | H4 | 120.6° | 120.0° |
| C11 | C12 | H3 | 119.8° | 119.8° |
| C12 | C11 | H4 | 120.6° | 120.2° |
| C86 | C81 | C82 | 120.1° | 119.8° |
| C81 | C86 | C85 | 120.1° | 119.9° |
| C81 | C86 | H7 | 120.0° | 120.1° |
| C81 | C82 | C83 | 119.5° | 119.9° |
| C81 | C82 | H6 | 120.3° | 120.1° |
| C86 | C85 | C84 | 119.8° | 120.1° |
| C85 | C86 | H7 | 119.9° | 120.0° |
| C86 | C85 | H8 | 120.1° | 120.0° |
| C82 | C83 | C84 | 119.9° | 120.1° |
| C82 | C83 | H5 | 120.0° | 119.9° |
| C83 | C82 | H6 | 120.3° | 120.0° |
| C85 | C84 | C83 | 120.5° | 120.3° |
| C85 | C84 | F1 | 119.4° | 119.9° |
| C84 | C85 | H8 | 120.1° | 120.0° |
| C83 | C84 | F1 | 120.1° | 119.9° |
| C84 | C83 | H5 | 120.0° | 120.0° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.4° |
| H20 | C92 | H21 | 109.5° | 109.5° |
| H20 | C92 | H22 | 109.5° | 109.5° |
| H21 | C92 | H22 | 109.5° | 109.5° |
| H23 | C93 | H24 | 109.5° | 109.5° |
| H23 | C93 | H25 | 109.5° | 109.5° |
| H24 | C93 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C5 | C4 | C6 | 121.2° | 120.0° |
| O5 | C5 | C4 | H16 | 119.1° | 120.0° |
| O5 | C5 | C6 | H16 | 122.0° | 120.0° |
| O5 | C5 | C4 | C3 | 167.2° | 65.0° |
| O5 | C5 | C6 | C7 | 115.1° | 5.0° |
| O5 | C5 | C4 | H14 | 46.7° | 175.0° |
| O5 | C5 | C4 | H15 | 72.3° | 55.0° |
| O5 | C5 | C6 | H17 | 64.9° | 175.0° |
| C92 | C91 | C93 | N1 | 125.6° | 120.0° |
| C92 | C91 | C93 | H19 | 117.0° | 119.9° |
| C92 | C91 | N1 | H19 | 117.9° | 120.0° |
| C92 | C91 | N1 | C9 | 123.5° | 120.0° |
| C92 | C91 | N1 | C15 | 68.6° | 59.9° |
| C91 | C92 | H20 | H21 | 120.0° | 120.0° |
| C91 | C92 | H20 | H22 | 120.0° | 120.0° |
| C91 | C92 | H21 | H22 | 120.0° | 120.0° |
| C92 | C91 | C93 | H23 | 180.0° | 60.0° |
| C92 | C91 | C93 | H24 | 60.0° | 60.1° |
| C92 | C91 | C93 | H25 | 60.0° | 180.0° |
| C93 | C91 | N1 | H19 | 117.3° | 120.0° |
| C93 | C91 | N1 | C9 | 111.7° | 120.0° |
| C93 | C91 | N1 | C15 | 56.1° | 60.1° |
| C93 | C91 | C92 | H20 | 180.0° | 60.0° |
| C93 | C91 | C92 | H21 | 60.0° | 59.9° |
| C93 | C91 | C92 | H22 | 60.0° | 180.0° |
| C91 | C93 | H23 | H24 | 120.0° | 120.0° |
| C91 | C93 | H23 | H25 | 120.0° | 120.0° |
| C91 | C93 | H24 | H25 | 120.0° | 119.9° |
| C91 | N1 | C9 | C15 | 170.1° | 179.9° |
| C91 | N1 | C9 | C7 | 9.5° | 0.2° |
| C91 | N1 | C15 | C14 | 10.7° | 0.2° |
| C91 | N1 | C9 | C8 | 169.9° | 180.0° |
| C91 | N1 | C15 | C10 | 169.4° | 179.8° |
| N1 | C91 | C92 | H20 | 54.9° | 60.0° |
| N1 | C91 | C92 | H21 | 65.1° | 180.0° |
| N1 | C91 | C92 | H22 | 174.9° | 60.0° |
| N1 | C91 | C93 | H23 | 54.4° | 180.0° |
| N1 | C91 | C93 | H24 | 174.4° | 59.9° |
| N1 | C91 | C93 | H25 | 65.6° | 60.0° |
| C4 | C5 | C6 | H16 | 119.4° | 120.0° |
| C5 | C4 | C3 | H14 | 120.5° | 120.1° |
| C5 | C4 | C3 | H15 | 120.5° | 120.0° |
| C4 | C5 | C6 | C7 | 126.4° | 125.0° |
| C5 | C4 | C3 | C2 | 179.3° | 175.0° |
| C5 | C4 | C3 | O3 | 62.0° | 65.0° |
| C5 | C4 | C3 | H13 | 58.5° | 55.0° |
| C5 | C4 | H14 | H15 | 118.4° | 120.1° |
| C4 | C5 | C6 | H17 | 53.6° | 55.0° |
| C4 | C5 | O5 | H26 | 180.0° | 60.0° |
| C6 | C5 | C4 | C3 | 71.6° | 175.0° |
| C5 | C6 | C7 | H17 | 180.0° | 180.0° |
| C5 | C6 | C7 | C9 | 179.7° | 174.8° |
| C6 | C5 | C4 | H14 | 167.9° | 55.0° |
| C6 | C5 | C4 | H15 | 48.9° | 65.0° |
| C5 | C6 | C7 | H18 | 0.3° | 5.2° |
| C6 | C5 | O5 | H26 | 59.1° | 59.9° |
| C4 | C3 | C2 | O3 | 118.7° | 120.0° |
| C4 | C3 | C2 | H13 | 120.8° | 120.0° |
| C4 | C3 | O3 | H13 | 119.5° | 120.0° |
| C4 | C3 | C2 | C1 | 179.7° | 175.0° |
| C4 | C3 | O3 | H10 | 180.0° | 60.0° |
| C4 | C3 | C2 | H11 | 59.5° | 55.0° |
| C4 | C3 | C2 | H12 | 59.0° | 65.0° |
| C3 | C4 | H14 | H15 | 118.4° | 119.9° |
| C3 | C4 | C5 | H16 | 48.1° | 55.0° |
| C6 | C7 | C9 | N1 | 48.9° | 123.5° |
| C6 | C7 | C9 | H18 | 180.0° | 180.0° |
| C6 | C7 | C9 | C8 | 130.6° | 56.2° |
| C7 | C6 | C5 | H16 | 7.0° | 115.0° |
| N1 | C9 | C7 | C8 | 179.4° | 179.7° |
| C9 | N1 | C15 | C14 | 179.9° | 179.9° |
| C9 | N1 | C15 | C10 | 0.0° | 0.1° |
| N1 | C9 | C8 | C10 | 0.2° | 0.3° |
| N1 | C9 | C8 | C81 | 179.8° | 179.8° |
| N1 | C9 | C7 | H18 | 131.1° | 56.5° |
| C9 | N1 | C91 | H19 | 5.6° | 0.0° |
| C15 | N1 | C9 | C7 | 179.6° | 179.8° |
| N1 | C15 | C14 | C10 | 179.9° | 180.0° |
| N1 | C15 | C14 | C13 | 179.9° | 180.0° |
| C15 | N1 | C9 | C8 | 0.1° | 0.1° |
| N1 | C15 | C10 | C8 | 0.1° | 0.3° |
| N1 | C15 | C10 | C11 | 180.0° | 180.0° |
| N1 | C15 | C14 | H1 | 0.1° | 0.0° |
| C15 | N1 | C91 | H19 | 173.5° | 179.9° |
| C7 | C9 | C8 | C10 | 179.7° | 180.0° |
| C7 | C9 | C8 | C81 | 0.2° | 0.1° |
| C9 | C7 | C6 | H17 | 0.3° | 5.2° |
| C2 | C3 | O3 | H13 | 119.5° | 120.0° |
| C3 | C2 | C1 | H11 | 120.7° | 120.0° |
| C3 | C2 | C1 | H12 | 120.7° | 120.0° |
| C3 | C2 | C1 | O1B | 107.1° | 0.0° |
| C3 | C2 | C1 | O1A | 73.3° | 180.0° |
| C2 | C3 | O3 | H10 | 59.0° | 60.0° |
| C3 | C2 | H11 | H12 | 117.8° | 120.0° |
| C2 | C3 | C4 | H14 | 60.2° | 55.0° |
| C2 | C3 | C4 | H15 | 58.8° | 64.9° |
| O3 | C3 | C2 | C1 | 61.6° | 65.0° |
| O3 | C3 | C2 | H11 | 59.1° | 175.0° |
| O3 | C3 | C2 | H12 | 177.7° | 55.1° |
| O3 | C3 | C4 | H14 | 58.5° | 175.0° |
| O3 | C3 | C4 | H15 | 177.5° | 55.1° |
| C2 | C1 | O1B | O1A | 179.6° | 180.0° |
| C2 | C1 | O1A | H9 | 179.6° | 180.0° |
| C1 | C2 | H11 | H12 | 117.8° | 120.0° |
| C1 | C2 | C3 | H13 | 58.9° | 55.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C10 | C8 | 180.0° | 179.7° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H3 | 179.9° | 180.0° |
| C9 | C8 | C10 | C15 | 0.2° | 0.3° |
| C9 | C8 | C10 | C81 | 180.0° | 179.9° |
| C9 | C8 | C10 | C11 | 179.9° | 180.0° |
| C9 | C8 | C81 | C86 | 54.7° | 66.3° |
| C9 | C8 | C81 | C82 | 124.1° | 113.7° |
| C8 | C9 | C7 | H18 | 49.4° | 123.8° |
| C15 | C10 | C8 | C11 | 179.9° | 179.7° |
| C15 | C10 | C8 | C81 | 179.8° | 179.7° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C15 | C14 | H1 | 180.0° | 180.0° |
| C15 | C10 | C11 | H4 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 179.9° | 180.0° |
| O1B | C1 | O1A | H9 | 0.0° | 0.0° |
| O1B | C1 | C2 | H11 | 13.7° | 120.0° |
| O1B | C1 | C2 | H12 | 132.2° | 120.0° |
| O1A | C1 | C2 | H11 | 166.0° | 60.0° |
| O1A | C1 | C2 | H12 | 47.4° | 60.0° |
| C8 | C10 | C11 | C12 | 180.0° | 179.6° |
| C10 | C8 | C81 | C86 | 125.3° | 113.7° |
| C10 | C8 | C81 | C82 | 56.0° | 66.3° |
| C8 | C10 | C11 | H4 | 0.0° | 0.4° |
| C81 | C8 | C10 | C11 | 0.1° | 0.1° |
| C8 | C81 | C86 | C82 | 178.8° | 180.0° |
| C8 | C81 | C86 | C85 | 178.8° | 180.0° |
| C8 | C81 | C82 | C83 | 178.8° | 179.9° |
| C8 | C81 | C82 | H6 | 1.2° | 0.0° |
| C8 | C81 | C86 | H7 | 1.1° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | H3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C81 | C86 | C85 | H7 | 180.0° | 179.9° |
| C86 | C81 | C82 | C83 | 0.0° | 0.1° |
| C81 | C86 | C85 | C84 | 0.1° | 0.0° |
| C86 | C81 | C82 | H6 | 180.0° | 180.0° |
| C81 | C86 | C85 | H8 | 179.9° | 180.0° |
| C82 | C81 | C86 | C85 | 0.1° | 0.0° |
| C81 | C82 | C83 | H6 | 180.0° | 179.9° |
| C81 | C82 | C83 | C84 | 0.1° | 0.1° |
| C81 | C82 | C83 | H5 | 179.9° | 179.7° |
| C82 | C81 | C86 | H7 | 179.9° | 180.0° |
| C86 | C85 | C84 | H8 | 180.0° | 180.0° |
| C86 | C85 | C84 | C83 | 0.2° | 0.0° |
| C86 | C85 | C84 | F1 | 179.9° | 179.7° |
| C82 | C83 | C84 | C85 | 0.1° | 0.1° |
| C82 | C83 | C84 | H5 | 180.0° | 179.6° |
| C82 | C83 | C84 | F1 | 179.9° | 179.7° |
| C85 | C84 | C83 | F1 | 180.0° | 179.8° |
| C85 | C84 | C83 | H5 | 179.9° | 179.7° |
| C84 | C85 | C86 | H7 | 179.9° | 180.0° |
| C84 | C83 | C82 | H6 | 179.9° | 180.0° |
| C83 | C84 | C85 | H8 | 179.8° | 180.0° |
| F1 | C84 | C83 | H5 | 0.1° | 0.1° |
| F1 | C84 | C85 | H8 | 0.1° | 0.3° |
| H1 | C14 | C13 | H2 | 0.0° | 0.1° |
| H2 | C13 | C12 | H3 | 0.0° | 0.0° |
| H3 | C12 | C11 | H4 | 0.1° | 0.0° |
| H5 | C83 | C82 | H6 | 0.1° | 0.4° |
| H7 | C86 | C85 | H8 | 0.1° | 0.0° |
| H10 | O3 | C3 | H13 | 60.5° | 180.0° |
| H11 | C2 | C3 | H13 | 179.6° | 65.0° |
| H12 | C2 | C3 | H13 | 61.8° | 175.0° |
| H13 | C3 | C4 | H14 | 179.0° | 65.1° |
| H13 | C3 | C4 | H15 | 62.1° | 175.0° |
| H14 | C4 | C5 | H16 | 72.5° | 65.0° |
| H15 | C4 | C5 | H16 | 168.6° | 175.0° |
| H16 | C5 | C6 | H17 | 173.0° | 65.0° |
| H16 | C5 | O5 | H26 | 62.1° | 179.9° |
| H17 | C6 | C7 | H18 | 179.7° | 174.8° |
| H19 | C91 | C92 | H20 | 63.1° | 180.0° |
| H19 | C91 | C92 | H21 | 176.9° | 60.0° |
| H19 | C91 | C92 | H22 | 56.9° | 60.0° |
| H19 | C91 | C93 | H23 | 63.0° | 59.9° |
| H19 | C91 | C93 | H24 | 57.0° | 180.0° |
| H19 | C91 | C93 | H25 | 177.0° | 60.1° |
| H20 | C92 | H21 | H22 | 120.0° | 120.0° |
| H23 | C93 | H24 | H25 | 120.0° | 120.0° |
