SYT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O17 | sing | 1.44Å | 1.44Å | |
| C14 | O16 | sing | 1.44Å | 1.44Å | |
| O17 | C3 | sing | 1.35Å | 1.36Å | |
| O16 | C2 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | doub | 1.40Å | 1.46Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C4A | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C13B | doub | 1.39Å | 1.40Å | Aromatic |
| C4A | C13B | sing | 1.38Å | 1.51Å | Aromatic |
| C4A | C5 | sing | 1.51Å | 1.51Å | |
| C13B | C13A | sing | 1.52Å | 1.50Å | |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| C13A | C13 | sing | 1.53Å | 1.55Å | |
| C13A | N7 | sing | 1.47Å | 1.50Å | |
| C13 | C12A | sing | 1.51Å | 1.52Å | |
| C6 | N7 | sing | 1.47Å | 1.48Å | |
| C07 | N7 | sing | 1.47Å | 1.46Å | |
| N7 | C8 | sing | 1.45Å | 1.49Å | |
| C12A | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12A | C8A | sing | 1.38Å | 1.50Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C8A | sing | 1.50Å | 1.52Å | |
| C8A | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.46Å | Aromatic |
| C9 | O18 | sing | 1.35Å | 1.36Å | |
| C10 | O19 | sing | 1.35Å | 1.36Å | |
| O18 | C15 | sing | 1.44Å | 1.49Å | |
| O19 | C15 | sing | 1.44Å | 1.50Å | |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13A | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C14 | O16 | 107.1° | 104.0° |
| C14 | O17 | C3 | 107.9° | 105.5° |
| O17 | C14 | H17 | 110.1° | 110.5° |
| O17 | C14 | H20 | 110.0° | 110.6° |
| C14 | O16 | C2 | 108.4° | 105.5° |
| O16 | C14 | H17 | 110.1° | 110.5° |
| O16 | C14 | H20 | 110.1° | 110.5° |
| O17 | C3 | C2 | 108.7° | 108.7° |
| O17 | C3 | C4 | 128.9° | 130.3° |
| O16 | C2 | C3 | 107.8° | 108.9° |
| O16 | C2 | C1 | 129.4° | 130.3° |
| C2 | C3 | C4 | 122.4° | 121.0° |
| C3 | C2 | C1 | 122.8° | 120.8° |
| C3 | C4 | C4A | 116.2° | 117.8° |
| C3 | C4 | H18 | 121.9° | 121.1° |
| C2 | C1 | C13B | 116.4° | 117.7° |
| C2 | C1 | H16 | 121.8° | 121.1° |
| C4 | C4A | C13B | 122.0° | 121.0° |
| C4 | C4A | C5 | 116.6° | 116.9° |
| C4A | C4 | H18 | 121.9° | 121.1° |
| C1 | C13B | C4A | 120.2° | 121.6° |
| C1 | C13B | C13A | 121.9° | 117.3° |
| C13B | C1 | H16 | 121.8° | 121.2° |
| C13B | C4A | C5 | 121.3° | 122.0° |
| C4A | C13B | C13A | 117.9° | 121.1° |
| C4A | C5 | C6 | 113.5° | 110.0° |
| C4A | C5 | H12 | 108.4° | 109.3° |
| C4A | C5 | H13 | 108.5° | 109.4° |
| C13B | C13A | C13 | 112.7° | 107.4° |
| C13B | C13A | N7 | 110.2° | 108.3° |
| C13B | C13A | H11 | 106.1° | 111.1° |
| C5 | C6 | N7 | 119.2° | 107.7° |
| C6 | C5 | H12 | 108.5° | 109.7° |
| C6 | C5 | H13 | 108.5° | 109.2° |
| C5 | C6 | H14 | 107.0° | 109.8° |
| C5 | C6 | H15 | 107.0° | 109.8° |
| C13 | C13A | N7 | 115.5° | 109.3° |
| C13A | C13 | C12A | 112.2° | 111.0° |
| C13A | C13 | H9 | 108.8° | 109.2° |
| C13A | C13 | H10 | 108.8° | 109.2° |
| C13 | C13A | H11 | 105.5° | 110.4° |
| C13A | N7 | C6 | 114.6° | 108.3° |
| C13A | N7 | C07 | 108.5° | 108.2° |
| C13A | N7 | C8 | 113.6° | 111.5° |
| N7 | C13A | H11 | 106.1° | 110.2° |
| C13 | C12A | C12 | 118.9° | 118.4° |
| C13 | C12A | C8A | 120.7° | 120.8° |
| C12A | C13 | H9 | 108.8° | 109.1° |
| C12A | C13 | H10 | 108.8° | 109.2° |
| C6 | N7 | C07 | 99.9° | 108.2° |
| C6 | N7 | C8 | 109.4° | 112.3° |
| N7 | C6 | H14 | 107.0° | 110.5° |
| N7 | C6 | H15 | 107.0° | 109.2° |
| C07 | N7 | C8 | 110.0° | 108.2° |
| N7 | C07 | H1 | 109.5° | 109.5° |
| N7 | C07 | H2 | 109.5° | 109.5° |
| N7 | C07 | H3 | 109.4° | 109.5° |
| N7 | C8 | C8A | 113.1° | 111.7° |
| N7 | C8 | H4 | 108.5° | 109.1° |
| N7 | C8 | H5 | 108.5° | 109.0° |
| C12 | C12A | C8A | 120.4° | 120.8° |
| C12A | C12 | C11 | 121.8° | 122.0° |
| C12A | C12 | H8 | 119.1° | 119.0° |
| C12A | C8A | C8 | 121.5° | 122.1° |
| C12A | C8A | C9 | 116.7° | 117.9° |
| C12 | C11 | C10 | 118.5° | 117.3° |
| C12 | C11 | H7 | 120.7° | 121.3° |
| C11 | C12 | H8 | 119.1° | 119.0° |
| C8 | C8A | C9 | 121.8° | 120.0° |
| C8A | C8 | H4 | 108.6° | 109.1° |
| C8A | C8 | H5 | 108.6° | 109.0° |
| C8A | C9 | C10 | 120.6° | 121.1° |
| C8A | C9 | O18 | 130.4° | 130.1° |
| C11 | C10 | C9 | 122.0° | 120.8° |
| C11 | C10 | O19 | 129.3° | 130.3° |
| C10 | C11 | H7 | 120.8° | 121.4° |
| C10 | C9 | O18 | 109.0° | 108.8° |
| C9 | C10 | O19 | 108.7° | 108.9° |
| C9 | O18 | C15 | 109.4° | 105.5° |
| C10 | O19 | C15 | 109.6° | 105.5° |
| O18 | C15 | O19 | 103.2° | 104.0° |
| O18 | C15 | H6 | 111.0° | 110.5° |
| O18 | C15 | H19 | 111.0° | 110.5° |
| O19 | C15 | H6 | 111.0° | 110.5° |
| O19 | C15 | H19 | 111.0° | 110.7° |
| H1 | C07 | H2 | 109.4° | 109.4° |
| H1 | C07 | H3 | 109.5° | 109.5° |
| H2 | C07 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.0° |
| H6 | C15 | H19 | 109.5° | 110.5° |
| H9 | C13 | H10 | 109.5° | 109.2° |
| H12 | C5 | H13 | 109.5° | 109.2° |
| H14 | C6 | H15 | 109.5° | 109.8° |
| H17 | C14 | H20 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C14 | O16 | H17 | 119.6° | 118.6° |
| O17 | C14 | O16 | H20 | 119.6° | 118.7° |
| O17 | C14 | O16 | C2 | 3.8° | 25.9° |
| C14 | O17 | C3 | C2 | 2.4° | 16.6° |
| C14 | O17 | C3 | C4 | 177.5° | 163.4° |
| O17 | C14 | H17 | H20 | 121.1° | 122.7° |
| O16 | C14 | O17 | C3 | 3.8° | 25.9° |
| C14 | O16 | C2 | C3 | 2.3° | 16.5° |
| C14 | O16 | C2 | C1 | 177.4° | 163.6° |
| O16 | C14 | H17 | H20 | 121.1° | 122.7° |
| O17 | C3 | C2 | O16 | 0.0° | 0.1° |
| O17 | C3 | C2 | C4 | 179.9° | 180.0° |
| O17 | C3 | C2 | C1 | 179.8° | 179.9° |
| O17 | C3 | C4 | C4A | 179.8° | 179.9° |
| C3 | O17 | C14 | H17 | 115.9° | 92.7° |
| O17 | C3 | C4 | H18 | 0.2° | 0.1° |
| C3 | O17 | C14 | H20 | 123.4° | 144.6° |
| O16 | C2 | C3 | C1 | 179.8° | 180.0° |
| O16 | C2 | C3 | C4 | 179.8° | 179.9° |
| O16 | C2 | C1 | C13B | 179.5° | 180.0° |
| O16 | C2 | C1 | H16 | 0.5° | 0.0° |
| C2 | O16 | C14 | H17 | 115.9° | 92.7° |
| C2 | O16 | C14 | H20 | 123.4° | 144.6° |
| C2 | C3 | C4 | C4A | 0.0° | 0.0° |
| C3 | C2 | C1 | C13B | 0.3° | 0.0° |
| C3 | C2 | C1 | H16 | 179.8° | 179.9° |
| C2 | C3 | C4 | H18 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C3 | C4 | C4A | H18 | 180.0° | 180.0° |
| C3 | C4 | C4A | C13B | 0.3° | 0.3° |
| C3 | C4 | C4A | C5 | 179.7° | 179.6° |
| C2 | C1 | C13B | H16 | 180.0° | 179.9° |
| C2 | C1 | C13B | C4A | 0.5° | 0.3° |
| C2 | C1 | C13B | C13A | 179.3° | 179.6° |
| C4 | C4A | C13B | C1 | 0.6° | 0.4° |
| C4 | C4A | C13B | C5 | 179.4° | 179.8° |
| C4 | C4A | C13B | C13A | 179.4° | 179.5° |
| C4 | C4A | C5 | C6 | 162.9° | 167.5° |
| C4 | C4A | C5 | H12 | 76.6° | 72.0° |
| C4 | C4A | C5 | H13 | 42.3° | 47.5° |
| C1 | C13B | C4A | C13A | 178.8° | 179.9° |
| C1 | C13B | C4A | C5 | 180.0° | 179.4° |
| C1 | C13B | C13A | C13 | 13.7° | 85.6° |
| C1 | C13B | C13A | N7 | 144.3° | 156.5° |
| C1 | C13B | C13A | H11 | 101.3° | 35.3° |
| C13B | C4A | C5 | C6 | 16.6° | 12.7° |
| C4A | C13B | C13A | C13 | 167.5° | 94.3° |
| C4A | C13B | C13A | N7 | 36.9° | 23.6° |
| C4A | C13B | C13A | H11 | 77.5° | 144.8° |
| C13B | C4A | C5 | H12 | 104.0° | 107.9° |
| C13B | C4A | C5 | H13 | 137.2° | 132.6° |
| C4A | C13B | C1 | H16 | 179.5° | 179.8° |
| C13B | C4A | C4 | H18 | 179.7° | 179.7° |
| C5 | C4A | C13B | C13A | 1.2° | 0.7° |
| C4A | C5 | C6 | H12 | 120.6° | 120.3° |
| C4A | C5 | C6 | H13 | 120.6° | 120.0° |
| C4A | C5 | C6 | N7 | 2.7° | 47.8° |
| C4A | C5 | H12 | H13 | 118.2° | 119.6° |
| C4A | C5 | C6 | H14 | 118.6° | 72.6° |
| C4A | C5 | C6 | H15 | 124.1° | 166.6° |
| C5 | C4A | C4 | H18 | 0.3° | 0.4° |
| C13B | C13A | C13 | N7 | 127.8° | 117.3° |
| C13B | C13A | C13 | H11 | 115.3° | 121.3° |
| C13B | C13A | N7 | H11 | 114.4° | 121.8° |
| C13B | C13A | C13 | C12A | 88.4° | 166.3° |
| C13B | C13A | N7 | C6 | 56.2° | 60.4° |
| C13B | C13A | N7 | C07 | 166.8° | 56.7° |
| C13B | C13A | N7 | C8 | 70.5° | 175.6° |
| C13B | C13A | C13 | H9 | 32.0° | 73.4° |
| C13B | C13A | C13 | H10 | 151.2° | 45.8° |
| C13A | C13B | C1 | H16 | 0.7° | 0.3° |
| C5 | C6 | N7 | C13A | 40.0° | 75.1° |
| C5 | C6 | N7 | H14 | 121.4° | 119.9° |
| C5 | C6 | N7 | H15 | 121.4° | 119.2° |
| C5 | C6 | N7 | C07 | 155.8° | 42.0° |
| C5 | C6 | N7 | C8 | 88.8° | 161.3° |
| C6 | C5 | H12 | H13 | 118.2° | 119.7° |
| C5 | C6 | H14 | H15 | 115.6° | 120.8° |
| C13 | C13A | N7 | H11 | 116.5° | 121.5° |
| C13A | C13 | C12A | H9 | 120.4° | 120.3° |
| C13A | C13 | C12A | H10 | 120.4° | 120.4° |
| C13 | C13A | N7 | C6 | 174.8° | 56.4° |
| C13 | C13A | N7 | C07 | 64.1° | 173.4° |
| C13 | C13A | N7 | C8 | 58.5° | 67.7° |
| C13A | C13 | C12A | C12 | 169.9° | 163.1° |
| C13A | C13 | C12A | C8A | 10.7° | 17.7° |
| C13A | C13 | H9 | H10 | 118.7° | 119.3° |
| N7 | C13A | C13 | C12A | 39.4° | 49.0° |
| C13A | N7 | C6 | C07 | 115.7° | 117.1° |
| C13A | N7 | C6 | C8 | 128.9° | 123.6° |
| C13A | N7 | C07 | C8 | 124.8° | 120.9° |
| C13A | N7 | C8 | C8A | 44.4° | 50.0° |
| C13A | N7 | C07 | H1 | 180.0° | 61.0° |
| C13A | N7 | C07 | H2 | 60.0° | 59.0° |
| C13A | N7 | C07 | H3 | 60.0° | 179.0° |
| C13A | N7 | C8 | H4 | 165.0° | 70.6° |
| C13A | N7 | C8 | H5 | 76.1° | 170.5° |
| N7 | C13A | C13 | H9 | 159.8° | 169.3° |
| N7 | C13A | C13 | H10 | 81.0° | 71.5° |
| C13A | N7 | C6 | H14 | 81.3° | 44.8° |
| C13A | N7 | C6 | H15 | 161.4° | 165.7° |
| C13 | C12A | C12 | C8A | 179.4° | 179.2° |
| C13 | C12A | C12 | C11 | 180.0° | 178.6° |
| C13 | C12A | C8A | C8 | 0.1° | 1.7° |
| C13 | C12A | C8A | C9 | 179.9° | 178.3° |
| C13 | C12A | C12 | H8 | 0.1° | 1.5° |
| C12A | C13 | H9 | H10 | 118.7° | 119.3° |
| C12A | C13 | C13A | H11 | 156.2° | 72.4° |
| C6 | N7 | C07 | C8 | 115.0° | 121.9° |
| C6 | N7 | C8 | C8A | 173.9° | 71.8° |
| C6 | N7 | C07 | H1 | 59.7° | 178.1° |
| C6 | N7 | C07 | H2 | 179.7° | 58.2° |
| C6 | N7 | C07 | H3 | 60.3° | 61.9° |
| C6 | N7 | C8 | H4 | 65.6° | 167.6° |
| C6 | N7 | C8 | H5 | 53.3° | 48.7° |
| C6 | N7 | C13A | H11 | 58.2° | 177.9° |
| N7 | C6 | C5 | H12 | 123.3° | 72.5° |
| N7 | C6 | C5 | H13 | 117.9° | 167.9° |
| N7 | C6 | H14 | H15 | 115.6° | 120.5° |
| C07 | N7 | C8 | C8A | 77.4° | 168.9° |
| N7 | C07 | H1 | H2 | 120.0° | 119.9° |
| N7 | C07 | H1 | H3 | 120.0° | 120.0° |
| N7 | C07 | H2 | H3 | 120.0° | 120.0° |
| C07 | N7 | C8 | H4 | 43.2° | 48.3° |
| C07 | N7 | C8 | H5 | 162.1° | 70.6° |
| C07 | N7 | C13A | H11 | 52.4° | 65.1° |
| C07 | N7 | C6 | H14 | 34.4° | 161.9° |
| C07 | N7 | C6 | H15 | 82.8° | 77.2° |
| N7 | C8 | C8A | C12A | 16.4° | 17.1° |
| N7 | C8 | C8A | H4 | 120.5° | 120.7° |
| N7 | C8 | C8A | H5 | 120.5° | 120.5° |
| N7 | C8 | C8A | C9 | 163.5° | 162.9° |
| C8 | N7 | C07 | H1 | 55.2° | 60.0° |
| C8 | N7 | C07 | H2 | 64.7° | 179.9° |
| C8 | N7 | C07 | H3 | 175.3° | 60.0° |
| N7 | C8 | H4 | H5 | 118.3° | 118.9° |
| C8 | N7 | C13A | H11 | 175.0° | 53.8° |
| C8 | N7 | C6 | H14 | 149.8° | 78.8° |
| C8 | N7 | C6 | H15 | 32.6° | 42.1° |
| C12A | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C12A | C8A | C8 | 179.3° | 179.1° |
| C12 | C12A | C8A | C9 | 0.6° | 0.9° |
| C12A | C12 | C11 | C10 | 0.3° | 0.0° |
| C12A | C12 | C11 | H7 | 179.7° | 180.0° |
| C12 | C12A | C13 | H9 | 49.5° | 42.8° |
| C12 | C12A | C13 | H10 | 69.7° | 76.5° |
| C8A | C12A | C12 | C11 | 0.7° | 0.7° |
| C12A | C8A | C8 | C9 | 179.8° | 180.0° |
| C12A | C8A | C9 | C10 | 0.2° | 0.6° |
| C12A | C8A | C9 | O18 | 179.7° | 179.4° |
| C12A | C8A | C8 | H4 | 136.9° | 103.6° |
| C12A | C8A | C8 | H5 | 104.2° | 137.6° |
| C8A | C12A | C12 | H8 | 179.3° | 179.3° |
| C8A | C12A | C13 | H9 | 131.1° | 138.0° |
| C8A | C12A | C13 | H10 | 109.7° | 102.7° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | O19 | 180.0° | 179.6° |
| C8 | C8A | C9 | C10 | 179.7° | 179.4° |
| C8 | C8A | C9 | O18 | 0.5° | 0.7° |
| C8A | C8 | H4 | H5 | 118.4° | 118.9° |
| C8A | C9 | C10 | C11 | 0.2° | 0.0° |
| C8A | C9 | C10 | O18 | 179.9° | 179.9° |
| C8A | C9 | C10 | O19 | 179.9° | 179.9° |
| C8A | C9 | O18 | C15 | 178.6° | 163.4° |
| C9 | C8A | C8 | H4 | 42.9° | 76.4° |
| C9 | C8A | C8 | H5 | 76.0° | 42.4° |
| C11 | C10 | C9 | O19 | 179.9° | 180.0° |
| C11 | C10 | C9 | O18 | 179.9° | 180.0° |
| C11 | C10 | O19 | C15 | 178.4° | 163.4° |
| C10 | C11 | C12 | H8 | 179.7° | 179.9° |
| C10 | C9 | O18 | C15 | 1.6° | 16.6° |
| C9 | C10 | O19 | C15 | 1.6° | 16.5° |
| C9 | C10 | C11 | H7 | 179.9° | 179.7° |
| O18 | C9 | C10 | O19 | 0.0° | 0.0° |
| C9 | O18 | C15 | O19 | 2.4° | 26.0° |
| C9 | O18 | C15 | H6 | 116.6° | 144.6° |
| C9 | O18 | C15 | H19 | 121.4° | 92.8° |
| C10 | O19 | C15 | O18 | 2.4° | 26.0° |
| C10 | O19 | C15 | H6 | 116.6° | 144.6° |
| O19 | C10 | C11 | H7 | 0.0° | 0.3° |
| C10 | O19 | C15 | H19 | 121.4° | 92.7° |
| O18 | C15 | O19 | H6 | 119.0° | 118.6° |
| O18 | C15 | O19 | H19 | 119.0° | 118.7° |
| O18 | C15 | H6 | H19 | 122.9° | 122.6° |
| O19 | C15 | H6 | H19 | 122.9° | 122.8° |
| H1 | C07 | H2 | H3 | 120.0° | 120.0° |
| H7 | C11 | C12 | H8 | 0.3° | 0.1° |
| H9 | C13 | C13A | H11 | 83.4° | 47.9° |
| H10 | C13 | C13A | H11 | 35.8° | 167.1° |
| H12 | C5 | C6 | H14 | 1.9° | 167.1° |
| H12 | C5 | C6 | H15 | 115.3° | 46.3° |
| H13 | C5 | C6 | H14 | 120.8° | 47.4° |
| H13 | C5 | C6 | H15 | 3.5° | 73.4° |
