GJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.42Å | |
| O02 | C03 | sing | 1.36Å | 1.41Å | |
| C03 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| O14 | C12 | doub | 1.22Å | 1.21Å | |
| C11 | C12 | sing | 1.41Å | 1.51Å | |
| C11 | C10 | doub | 1.36Å | 1.34Å | |
| O05 | C04 | sing | 1.36Å | 1.40Å | |
| C04 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C08 | C10 | sing | 1.47Å | 1.52Å | |
| C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| O05 | H7 | sing | 0.97Å | 0.95Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 117.6° | 117.0° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.4° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C03 | C09 | 123.1° | 120.0° |
| O02 | C03 | C04 | 117.5° | 119.9° |
| C09 | C03 | C04 | 119.3° | 120.1° |
| C03 | C09 | C08 | 119.1° | 119.8° |
| C03 | C09 | H10 | 120.5° | 120.1° |
| C03 | C04 | O05 | 119.0° | 119.9° |
| C03 | C04 | C06 | 121.6° | 120.2° |
| C09 | C08 | C10 | 121.8° | 120.1° |
| C09 | C08 | C07 | 120.9° | 119.7° |
| C08 | C09 | H10 | 120.5° | 120.0° |
| O14 | C12 | C11 | 119.8° | 120.0° |
| O14 | C12 | C13 | 120.4° | 120.0° |
| C12 | C11 | C10 | 118.1° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | H12 | 120.9° | 120.1° |
| C11 | C10 | C08 | 121.3° | 120.0° |
| C11 | C10 | H11 | 119.4° | 120.0° |
| C10 | C11 | H12 | 120.9° | 120.0° |
| O05 | C04 | C06 | 119.4° | 119.9° |
| C04 | O05 | H7 | 109.5° | 114.0° |
| C04 | C06 | C07 | 118.7° | 120.2° |
| C04 | C06 | H8 | 120.6° | 119.9° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C10 | C08 | C07 | 117.3° | 120.1° |
| C08 | C10 | H11 | 119.3° | 120.0° |
| C08 | C07 | C06 | 120.3° | 120.0° |
| C08 | C07 | H9 | 119.8° | 120.0° |
| C07 | C06 | H8 | 120.7° | 119.9° |
| C06 | C07 | H9 | 119.8° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H1 | C13 | H3 | 109.4° | 109.4° |
| H2 | C13 | H3 | 109.4° | 109.4° |
| H4 | C01 | H5 | 109.4° | 109.4° |
| H4 | C01 | H6 | 109.5° | 109.6° |
| H5 | C01 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C09 | 0.5° | 0.0° |
| C01 | O02 | C03 | C04 | 178.9° | 179.7° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H6 | 120.0° | 120.1° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O02 | C03 | C09 | C04 | 179.4° | 179.7° |
| O02 | C03 | C09 | C08 | 179.8° | 179.8° |
| O02 | C03 | C04 | O05 | 0.2° | 0.0° |
| O02 | C03 | C04 | C06 | 179.7° | 180.0° |
| C03 | O02 | C01 | H4 | 180.0° | 179.9° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| O02 | C03 | C09 | H10 | 0.2° | 0.0° |
| C03 | C09 | C08 | H10 | 180.0° | 179.8° |
| C09 | C03 | C04 | O05 | 179.7° | 179.7° |
| C09 | C03 | C04 | C06 | 0.2° | 0.3° |
| C03 | C09 | C08 | C10 | 180.0° | 179.7° |
| C03 | C09 | C08 | C07 | 0.6° | 0.5° |
| C04 | C03 | C09 | C08 | 0.4° | 0.6° |
| C03 | C04 | O05 | C06 | 179.9° | 180.0° |
| C03 | C04 | C06 | C07 | 0.3° | 0.0° |
| C03 | C04 | O05 | H7 | 180.0° | 90.0° |
| C03 | C04 | C06 | H8 | 179.7° | 180.0° |
| C04 | C03 | C09 | H10 | 179.6° | 179.7° |
| C09 | C08 | C10 | C11 | 7.5° | 179.8° |
| C09 | C08 | C10 | C07 | 179.4° | 179.8° |
| C09 | C08 | C07 | C06 | 0.6° | 0.2° |
| C09 | C08 | C07 | H9 | 179.4° | 179.8° |
| C09 | C08 | C10 | H11 | 172.5° | 0.2° |
| O14 | C12 | C11 | C13 | 178.6° | 179.8° |
| O14 | C12 | C11 | C10 | 178.8° | 0.2° |
| O14 | C12 | C13 | H1 | 0.0° | 179.8° |
| O14 | C12 | C13 | H2 | 120.0° | 60.3° |
| O14 | C12 | C13 | H3 | 120.0° | 59.7° |
| O14 | C12 | C11 | H12 | 1.3° | 179.7° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C08 | 179.6° | 180.0° |
| C11 | C12 | C13 | H1 | 178.6° | 0.0° |
| C11 | C12 | C13 | H2 | 58.6° | 120.0° |
| C11 | C12 | C13 | H3 | 61.4° | 120.0° |
| C12 | C11 | C10 | H11 | 0.4° | 0.0° |
| C10 | C11 | C12 | C13 | 2.6° | 180.0° |
| C11 | C10 | C08 | H11 | 180.0° | 180.0° |
| C11 | C10 | C08 | C07 | 173.1° | 0.1° |
| O05 | C04 | C06 | C07 | 179.6° | 180.0° |
| O05 | C04 | C06 | H8 | 0.4° | 0.1° |
| C04 | C06 | C07 | C08 | 0.5° | 0.1° |
| C04 | C06 | C07 | H8 | 180.0° | 179.9° |
| C06 | C04 | O05 | H7 | 0.1° | 90.0° |
| C04 | C06 | C07 | H9 | 179.5° | 179.9° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 120.1° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | C11 | H12 | 177.4° | 0.0° |
| C10 | C08 | C07 | C06 | 179.9° | 180.0° |
| C10 | C08 | C07 | H9 | 0.1° | 0.0° |
| C10 | C08 | C09 | H10 | 0.0° | 0.1° |
| C08 | C10 | C11 | H12 | 0.4° | 0.0° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | H8 | 179.5° | 180.0° |
| C07 | C08 | C09 | H10 | 179.4° | 179.7° |
| C07 | C08 | C10 | H11 | 6.9° | 180.0° |
| H1 | C13 | H2 | H3 | 119.9° | 119.9° |
| H4 | C01 | H5 | H6 | 120.0° | 120.1° |
| H8 | C06 | C07 | H9 | 0.5° | 0.0° |
| H11 | C10 | C11 | H12 | 179.6° | 180.0° |
