856
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | sing | 1.43Å | 1.38Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | O11 | sing | 1.45Å | 1.38Å | |
| O10 | C09 | doub | 1.21Å | 1.19Å | |
| O11 | C09 | sing | 1.35Å | 1.41Å | |
| C09 | C08 | sing | 1.48Å | 1.54Å | |
| C15 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C03 | sing | 1.48Å | 1.52Å | |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C03 | O02 | sing | 1.35Å | 1.40Å | |
| O02 | C01 | sing | 1.45Å | 1.41Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| O14 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | C12 | 103.7° | 109.4° |
| O14 | C13 | H1 | 110.9° | 109.5° |
| O14 | C13 | H2 | 110.9° | 109.5° |
| C13 | O14 | H11 | 109.5° | 114.0° |
| C13 | C12 | O11 | 102.3° | 109.5° |
| C12 | C13 | H1 | 110.9° | 109.5° |
| C12 | C13 | H2 | 110.9° | 109.4° |
| C13 | C12 | H9 | 111.2° | 109.4° |
| C13 | C12 | H10 | 111.2° | 109.5° |
| C12 | O11 | C09 | 126.8° | 117.0° |
| O11 | C12 | H9 | 111.2° | 109.5° |
| O11 | C12 | H10 | 111.2° | 109.5° |
| O10 | C09 | O11 | 120.7° | 120.0° |
| O10 | C09 | C08 | 121.3° | 120.0° |
| O11 | C09 | C08 | 117.9° | 120.0° |
| C09 | C08 | C15 | 120.0° | 120.0° |
| C09 | C08 | C07 | 118.3° | 120.0° |
| C08 | C15 | C16 | 117.5° | 120.0° |
| C15 | C08 | C07 | 120.7° | 120.0° |
| C08 | C15 | H3 | 121.3° | 120.0° |
| C15 | C16 | C05 | 121.3° | 120.0° |
| C16 | C15 | H3 | 121.3° | 120.0° |
| C15 | C16 | H12 | 119.4° | 120.0° |
| C08 | C07 | C06 | 122.0° | 120.0° |
| C08 | C07 | H8 | 119.0° | 120.0° |
| C16 | C05 | C06 | 120.9° | 120.0° |
| C16 | C05 | C03 | 120.5° | 120.0° |
| C05 | C16 | H12 | 119.4° | 120.0° |
| C07 | C06 | C05 | 117.4° | 120.0° |
| C07 | C06 | H7 | 121.3° | 120.0° |
| C06 | C07 | H8 | 119.0° | 120.0° |
| C06 | C05 | C03 | 118.5° | 120.0° |
| C05 | C06 | H7 | 121.3° | 120.0° |
| C05 | C03 | O04 | 120.6° | 120.0° |
| C05 | C03 | O02 | 117.3° | 120.0° |
| O04 | C03 | O02 | 120.8° | 120.0° |
| C03 | O02 | C01 | 115.2° | 116.9° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.4° | 109.5° |
| O02 | C01 | H6 | 109.5° | 109.4° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | C12 | H1 | 119.1° | 120.0° |
| O14 | C13 | C12 | H2 | 119.0° | 120.0° |
| O14 | C13 | C12 | O11 | 133.0° | 65.0° |
| O14 | C13 | H1 | H2 | 122.6° | 120.1° |
| O14 | C13 | C12 | H9 | 14.2° | 175.0° |
| O14 | C13 | C12 | H10 | 108.2° | 55.1° |
| C13 | C12 | O11 | H9 | 118.8° | 119.9° |
| C13 | C12 | O11 | H10 | 118.8° | 120.1° |
| C13 | C12 | O11 | C09 | 125.1° | 180.0° |
| C12 | C13 | H1 | H2 | 122.7° | 120.0° |
| C13 | C12 | H9 | H10 | 123.3° | 120.0° |
| C12 | C13 | O14 | H11 | 180.0° | 180.0° |
| C12 | O11 | C09 | O10 | 10.2° | 0.0° |
| C12 | O11 | C09 | C08 | 173.8° | 180.0° |
| O11 | C12 | C13 | H1 | 107.9° | 175.0° |
| O11 | C12 | C13 | H2 | 13.9° | 55.0° |
| O11 | C12 | H9 | H10 | 123.3° | 120.0° |
| O10 | C09 | O11 | C08 | 176.0° | 180.0° |
| O10 | C09 | C08 | C15 | 122.1° | 0.1° |
| O10 | C09 | C08 | C07 | 69.2° | 179.9° |
| O11 | C09 | C08 | C15 | 53.9° | 180.0° |
| O11 | C09 | C08 | C07 | 114.8° | 0.1° |
| C09 | O11 | C12 | H9 | 6.2° | 60.0° |
| C09 | O11 | C12 | H10 | 116.1° | 60.0° |
| C09 | C08 | C15 | C07 | 168.4° | 179.9° |
| C09 | C08 | C15 | C16 | 171.2° | 179.9° |
| C09 | C08 | C07 | C06 | 169.0° | 180.0° |
| C09 | C08 | C15 | H3 | 8.8° | 0.3° |
| C09 | C08 | C07 | H8 | 11.0° | 0.2° |
| C08 | C15 | C16 | H3 | 180.0° | 179.7° |
| C08 | C15 | C16 | C05 | 1.2° | 0.0° |
| C15 | C08 | C07 | C06 | 0.5° | 0.1° |
| C15 | C08 | C07 | H8 | 179.6° | 180.0° |
| C08 | C15 | C16 | H12 | 178.8° | 180.0° |
| C16 | C15 | C08 | C07 | 2.9° | 0.0° |
| C15 | C16 | C05 | H12 | 180.0° | 180.0° |
| C15 | C16 | C05 | C06 | 3.0° | 0.0° |
| C15 | C16 | C05 | C03 | 178.7° | 180.0° |
| C08 | C07 | C06 | H8 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 3.6° | 0.1° |
| C07 | C08 | C15 | H3 | 177.1° | 179.8° |
| C08 | C07 | C06 | H7 | 176.4° | 180.0° |
| C16 | C05 | C06 | C07 | 5.3° | 0.0° |
| C16 | C05 | C06 | C03 | 175.8° | 180.0° |
| C16 | C05 | C03 | O04 | 2.8° | 180.0° |
| C16 | C05 | C03 | O02 | 170.1° | 0.1° |
| C05 | C16 | C15 | H3 | 178.8° | 179.7° |
| C16 | C05 | C06 | H7 | 174.7° | 180.0° |
| C07 | C06 | C05 | H7 | 180.0° | 179.9° |
| C07 | C06 | C05 | C03 | 178.9° | 179.9° |
| C06 | C05 | C03 | O04 | 173.1° | 0.0° |
| C06 | C05 | C03 | O02 | 5.7° | 180.0° |
| C05 | C06 | C07 | H8 | 176.3° | 180.0° |
| C06 | C05 | C16 | H12 | 177.0° | 180.0° |
| C05 | C03 | O04 | O02 | 166.9° | 180.0° |
| C05 | C03 | O02 | C01 | 171.3° | 180.0° |
| C03 | C05 | C06 | H7 | 1.1° | 0.0° |
| C03 | C05 | C16 | H12 | 1.3° | 0.1° |
| O04 | C03 | O02 | C01 | 4.0° | 0.0° |
| C03 | O02 | C01 | H4 | 180.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 180.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.1° |
| O02 | C01 | H4 | H6 | 120.0° | 119.9° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| H1 | C13 | C12 | H9 | 133.2° | 55.1° |
| H1 | C13 | C12 | H10 | 10.9° | 64.9° |
| H1 | C13 | O14 | H11 | 60.9° | 60.0° |
| H2 | C13 | C12 | H9 | 104.9° | 65.0° |
| H2 | C13 | C12 | H10 | 132.8° | 175.0° |
| H2 | C13 | O14 | H11 | 60.9° | 60.1° |
| H3 | C15 | C16 | H12 | 1.2° | 0.2° |
| H4 | C01 | H5 | H6 | 120.0° | 119.9° |
| H7 | C06 | C07 | H8 | 3.7° | 0.1° |
