NLA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.42Å | 1.46Å | Aromatic |
| C1 | C10 | sing | 1.41Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.42Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.58Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.40Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | O1 | doub | 1.21Å | 1.31Å | |
| C12 | O2 | sing | 1.34Å | 1.31Å | |
| O2 | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.5° | 119.4° |
| C2 | C1 | C10 | 122.5° | 121.2° |
| C1 | C2 | C3 | 120.8° | 119.6° |
| C1 | C2 | C11 | 120.7° | 120.2° |
| C6 | C1 | C10 | 118.9° | 119.3° |
| C1 | C6 | C5 | 119.1° | 119.3° |
| C1 | C6 | C7 | 118.4° | 119.4° |
| C1 | C10 | C9 | 119.5° | 119.6° |
| C1 | C10 | H101 | 122.4° | 120.2° |
| C3 | C2 | C11 | 118.5° | 120.1° |
| C2 | C3 | C4 | 119.1° | 121.0° |
| C2 | C3 | H31 | 120.3° | 119.5° |
| C2 | C11 | C12 | 109.7° | 109.5° |
| C2 | C11 | H111 | 112.1° | 109.5° |
| C2 | C11 | H112 | 112.1° | 109.4° |
| C4 | C3 | H31 | 120.6° | 119.5° |
| C3 | C4 | C5 | 120.9° | 121.0° |
| C3 | C4 | H41 | 121.9° | 119.5° |
| C5 | C4 | H41 | 117.3° | 119.5° |
| C4 | C5 | C6 | 121.6° | 119.7° |
| C4 | C5 | H51 | 117.5° | 120.2° |
| C6 | C5 | H51 | 120.8° | 120.2° |
| C5 | C6 | C7 | 122.6° | 121.3° |
| C6 | C7 | C8 | 120.7° | 119.6° |
| C6 | C7 | H71 | 122.3° | 120.3° |
| C8 | C7 | H71 | 117.0° | 120.1° |
| C7 | C8 | C9 | 120.7° | 121.0° |
| C7 | C8 | H81 | 118.3° | 119.5° |
| C9 | C8 | H81 | 121.0° | 119.5° |
| C8 | C9 | C10 | 121.8° | 121.0° |
| C8 | C9 | H91 | 120.1° | 119.5° |
| C10 | C9 | H91 | 118.1° | 119.4° |
| C9 | C10 | H101 | 118.1° | 120.2° |
| C12 | C11 | H111 | 112.1° | 109.5° |
| C12 | C11 | H112 | 112.1° | 109.5° |
| C11 | C12 | O1 | 127.6° | 120.1° |
| C11 | C12 | O2 | 109.9° | 120.0° |
| H111 | C11 | H112 | 98.3° | 109.4° |
| O1 | C12 | O2 | 122.3° | 120.0° |
| C12 | O2 | H | 110.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C10 | 177.7° | 179.3° |
| C1 | C2 | C3 | C11 | 177.5° | 179.8° |
| C1 | C2 | C3 | C4 | 2.4° | 0.2° |
| C1 | C2 | C3 | H31 | 177.6° | 179.8° |
| C2 | C1 | C6 | C5 | 1.1° | 0.4° |
| C2 | C1 | C6 | C7 | 179.8° | 179.8° |
| C2 | C1 | C10 | C9 | 180.0° | 179.8° |
| C2 | C1 | C10 | H101 | 0.0° | 0.5° |
| C1 | C2 | C11 | C12 | 139.6° | 90.2° |
| C1 | C2 | C11 | H111 | 14.3° | 149.7° |
| C1 | C2 | C11 | H112 | 95.2° | 29.8° |
| C6 | C1 | C2 | C3 | 2.5° | 0.4° |
| C6 | C1 | C2 | C11 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.5° | 0.2° |
| C1 | C6 | C5 | C7 | 179.0° | 179.8° |
| C1 | C6 | C5 | H51 | 179.5° | 179.8° |
| C1 | C6 | C7 | C8 | 0.7° | 0.2° |
| C1 | C6 | C7 | H71 | 179.3° | 179.8° |
| C6 | C1 | C10 | C9 | 2.4° | 0.4° |
| C6 | C1 | C10 | H101 | 177.6° | 179.8° |
| C10 | C1 | C2 | C3 | 179.9° | 179.7° |
| C10 | C1 | C2 | C11 | 2.4° | 0.5° |
| C10 | C1 | C6 | C5 | 178.8° | 179.7° |
| C10 | C1 | C6 | C7 | 2.1° | 0.4° |
| C1 | C10 | C9 | C8 | 1.3° | 0.2° |
| C1 | C10 | C9 | H101 | 180.0° | 179.8° |
| C1 | C10 | C9 | H91 | 178.7° | 179.8° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C2 | C3 | C4 | H41 | 179.2° | 179.9° |
| C3 | C2 | C11 | C12 | 38.0° | 90.0° |
| C3 | C2 | C11 | H111 | 163.2° | 30.1° |
| C3 | C2 | C11 | H112 | 87.3° | 150.0° |
| C11 | C2 | C3 | C4 | 179.9° | 180.0° |
| C11 | C2 | C3 | H31 | 0.1° | 0.0° |
| C2 | C11 | C12 | H111 | 125.3° | 120.0° |
| C2 | C11 | C12 | H112 | 125.3° | 120.0° |
| C2 | C11 | H111 | H112 | 118.0° | 119.9° |
| C2 | C11 | C12 | O1 | 84.0° | 0.0° |
| C2 | C11 | C12 | O2 | 92.0° | 180.0° |
| C3 | C4 | C5 | H41 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C3 | C4 | C5 | H51 | 179.3° | 179.9° |
| H31 | C3 | C4 | C5 | 179.3° | 180.0° |
| H31 | C3 | C4 | H41 | 0.7° | 0.1° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 178.5° | 180.0° |
| H41 | C4 | C5 | C6 | 179.3° | 179.9° |
| H41 | C4 | C5 | H51 | 0.7° | 0.1° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C5 | C6 | C7 | H71 | 0.3° | 0.0° |
| H51 | C5 | C6 | C7 | 1.5° | 0.0° |
| C6 | C7 | C8 | H71 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C6 | C7 | C8 | H81 | 179.5° | 180.0° |
| C7 | C8 | C9 | H81 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H91 | 179.8° | 180.0° |
| H71 | C7 | C8 | C9 | 179.5° | 179.9° |
| H71 | C7 | C8 | H81 | 0.5° | 0.0° |
| C8 | C9 | C10 | H91 | 180.0° | 180.0° |
| C8 | C9 | C10 | H101 | 178.7° | 180.0° |
| H81 | C8 | C9 | C10 | 179.8° | 180.0° |
| H81 | C8 | C9 | H91 | 0.2° | 0.1° |
| H91 | C9 | C10 | H101 | 1.3° | 0.0° |
| C12 | C11 | H111 | H112 | 118.0° | 120.1° |
| C11 | C12 | O1 | O2 | 175.6° | 180.0° |
| C11 | C12 | O2 | H | 180.0° | 180.0° |
| H111 | C11 | C12 | O1 | 41.3° | 120.0° |
| H111 | C11 | C12 | O2 | 142.7° | 60.0° |
| H112 | C11 | C12 | O1 | 150.7° | 120.0° |
| H112 | C11 | C12 | O2 | 33.3° | 60.0° |
| O1 | C12 | O2 | H | 3.7° | 0.1° |
