NAR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | O4 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | O5 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.48Å | |
| C6 | O1 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | sing | 1.52Å | 1.50Å | |
| C7 | O2 | doub | 1.21Å | 1.24Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | O1 | sing | 1.42Å | 1.40Å | |
| C9 | C10 | sing | 1.51Å | 1.57Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | O3 | sing | 1.36Å | 1.34Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | H41 | sing | 0.97Å | 0.95Å | |
| O5 | H51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.7° | 120.5° |
| C2 | C1 | H11 | 119.3° | 119.7° |
| C1 | C2 | C3 | 115.9° | 120.7° |
| C1 | C2 | O4 | 127.1° | 119.7° |
| C6 | C1 | H11 | 119.1° | 119.7° |
| C1 | C6 | C5 | 116.9° | 118.6° |
| C1 | C6 | O1 | 122.8° | 118.6° |
| C3 | C2 | O4 | 110.0° | 119.6° |
| C2 | C3 | C4 | 121.7° | 119.8° |
| C2 | C3 | H31 | 119.9° | 120.1° |
| C2 | O4 | H41 | 127.0° | 106.8° |
| C4 | C3 | H31 | 118.4° | 120.1° |
| C3 | C4 | C5 | 114.9° | 119.6° |
| C3 | C4 | O5 | 121.7° | 120.2° |
| C5 | C4 | O5 | 122.7° | 120.2° |
| C4 | C5 | C6 | 123.1° | 120.6° |
| C4 | C5 | C7 | 116.8° | 120.0° |
| C4 | O5 | H51 | 121.7° | 106.8° |
| C6 | C5 | C7 | 117.5° | 119.3° |
| C5 | C6 | O1 | 120.3° | 122.7° |
| C5 | C7 | C8 | 116.8° | 115.2° |
| C5 | C7 | O2 | 121.5° | 122.4° |
| C6 | O1 | C9 | 118.6° | 111.3° |
| C8 | C7 | O2 | 121.6° | 122.4° |
| C7 | C8 | C9 | 113.9° | 105.9° |
| C7 | C8 | H81 | 110.6° | 110.2° |
| C7 | C8 | H82 | 110.6° | 110.2° |
| C9 | C8 | H81 | 110.7° | 110.1° |
| C9 | C8 | H82 | 110.6° | 110.1° |
| C8 | C9 | O1 | 107.7° | 109.8° |
| C8 | C9 | C10 | 107.8° | 109.4° |
| C8 | C9 | H9 | 111.3° | 109.3° |
| H81 | C8 | H82 | 99.6° | 110.2° |
| O1 | C9 | C10 | 108.4° | 109.4° |
| O1 | C9 | H9 | 110.8° | 109.4° |
| C10 | C9 | H9 | 110.7° | 109.5° |
| C9 | C10 | C11 | 127.2° | 120.0° |
| C9 | C10 | C15 | 114.0° | 119.9° |
| C11 | C10 | C15 | 118.7° | 120.1° |
| C10 | C11 | C12 | 121.5° | 120.1° |
| C10 | C11 | H111 | 118.4° | 120.0° |
| C10 | C15 | C14 | 114.5° | 120.0° |
| C10 | C15 | H151 | 123.3° | 120.0° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| C11 | C12 | C13 | 116.9° | 119.9° |
| C11 | C12 | H121 | 121.9° | 120.1° |
| C13 | C12 | H121 | 121.2° | 120.0° |
| C12 | C13 | C14 | 115.7° | 119.9° |
| C12 | C13 | O3 | 120.0° | 120.0° |
| C14 | C13 | O3 | 118.9° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H141 | 120.4° | 120.1° |
| C13 | O3 | HO3 | 120.0° | 106.8° |
| C15 | C14 | H141 | 119.7° | 120.0° |
| C14 | C15 | H151 | 122.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | O4 | 152.9° | 179.9° |
| C1 | C2 | C3 | C4 | 27.9° | 0.6° |
| C1 | C2 | C3 | H31 | 152.1° | 179.5° |
| C2 | C1 | C6 | C5 | 4.6° | 0.9° |
| C2 | C1 | C6 | O1 | 174.0° | 178.0° |
| C1 | C2 | O4 | H41 | 179.9° | 89.9° |
| C6 | C1 | C2 | C3 | 12.3° | 0.2° |
| C6 | C1 | C2 | O4 | 159.9° | 179.7° |
| C1 | C6 | C5 | C4 | 8.0° | 1.7° |
| C1 | C6 | C5 | O1 | 178.7° | 178.9° |
| C1 | C6 | C5 | C7 | 169.0° | 177.9° |
| C1 | C6 | O1 | C9 | 152.4° | 149.7° |
| H11 | C1 | C2 | C3 | 167.7° | 179.8° |
| H11 | C1 | C2 | O4 | 20.1° | 0.3° |
| H11 | C1 | C6 | C5 | 175.4° | 179.1° |
| H11 | C1 | C6 | O1 | 5.9° | 2.0° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 24.6° | 0.2° |
| C2 | C3 | C4 | O5 | 164.6° | 179.7° |
| C3 | C2 | O4 | H41 | 30.8° | 90.0° |
| O4 | C2 | C3 | C4 | 179.2° | 179.3° |
| O4 | C2 | C3 | H31 | 0.9° | 0.6° |
| C3 | C4 | C5 | O5 | 170.7° | 179.9° |
| C3 | C4 | C5 | C6 | 6.0° | 1.4° |
| C3 | C4 | C5 | C7 | 155.1° | 178.3° |
| C3 | C4 | O5 | H51 | 180.0° | 90.1° |
| H31 | C3 | C4 | C5 | 155.4° | 179.7° |
| H31 | C3 | C4 | O5 | 15.5° | 0.4° |
| C4 | C5 | C6 | C7 | 161.0° | 179.6° |
| C4 | C5 | C6 | O1 | 170.7° | 177.2° |
| C4 | C5 | C7 | C8 | 177.1° | 173.0° |
| C4 | C5 | C7 | O2 | 0.8° | 7.0° |
| C5 | C4 | O5 | H51 | 9.9° | 90.0° |
| O5 | C4 | C5 | C6 | 176.8° | 178.5° |
| O5 | C4 | C5 | C7 | 15.6° | 1.8° |
| C6 | C5 | C7 | C8 | 14.8° | 7.3° |
| C6 | C5 | C7 | O2 | 161.5° | 172.7° |
| C5 | C6 | O1 | C9 | 29.1° | 31.4° |
| C7 | C5 | C6 | O1 | 9.7° | 3.2° |
| C5 | C7 | C8 | O2 | 176.3° | 180.0° |
| C5 | C7 | C8 | C9 | 14.4° | 35.7° |
| C5 | C7 | C8 | H81 | 139.7° | 83.4° |
| C5 | C7 | C8 | H82 | 110.9° | 154.8° |
| C6 | O1 | C9 | C8 | 56.9° | 63.0° |
| C6 | O1 | C9 | C10 | 173.2° | 176.9° |
| C6 | O1 | C9 | H9 | 65.1° | 57.0° |
| C7 | C8 | C9 | H81 | 125.3° | 119.1° |
| C7 | C8 | C9 | H82 | 125.3° | 119.1° |
| C7 | C8 | H81 | H82 | 116.4° | 121.8° |
| C7 | C8 | C9 | O1 | 47.6° | 64.5° |
| C7 | C8 | C9 | C10 | 164.3° | 175.5° |
| C7 | C8 | C9 | H9 | 74.1° | 55.6° |
| O2 | C7 | C8 | C9 | 169.3° | 144.4° |
| O2 | C7 | C8 | H81 | 44.0° | 96.6° |
| O2 | C7 | C8 | H82 | 65.4° | 25.2° |
| C9 | C8 | H81 | H82 | 116.5° | 121.7° |
| C8 | C9 | O1 | C10 | 116.3° | 120.1° |
| C8 | C9 | O1 | H9 | 122.0° | 120.0° |
| C8 | C9 | C10 | H9 | 122.0° | 119.8° |
| C8 | C9 | C10 | C11 | 93.4° | 90.2° |
| C8 | C9 | C10 | C15 | 82.8° | 89.8° |
| H81 | C8 | C9 | O1 | 172.9° | 54.6° |
| H81 | C8 | C9 | C10 | 70.4° | 65.4° |
| H81 | C8 | C9 | H9 | 51.2° | 174.7° |
| H82 | C8 | C9 | O1 | 77.7° | 176.4° |
| H82 | C8 | C9 | C10 | 39.0° | 56.3° |
| H82 | C8 | C9 | H9 | 160.6° | 63.6° |
| O1 | C9 | C10 | H9 | 121.7° | 119.8° |
| O1 | C9 | C10 | C11 | 22.9° | 30.2° |
| O1 | C9 | C10 | C15 | 160.8° | 149.8° |
| C9 | C10 | C11 | C15 | 176.1° | 180.0° |
| C9 | C10 | C11 | C12 | 171.8° | 180.0° |
| C9 | C10 | C11 | H111 | 8.3° | 0.1° |
| C9 | C10 | C15 | C14 | 158.2° | 179.7° |
| C9 | C10 | C15 | H151 | 21.8° | 0.0° |
| H9 | C9 | C10 | C11 | 144.7° | 150.0° |
| H9 | C9 | C10 | C15 | 39.1° | 30.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 10.8° | 0.1° |
| C10 | C11 | C12 | H121 | 169.3° | 179.9° |
| C11 | C10 | C15 | C14 | 25.2° | 0.3° |
| C11 | C10 | C15 | H151 | 154.7° | 180.0° |
| C15 | C10 | C11 | C12 | 12.1° | 0.0° |
| C15 | C10 | C11 | H111 | 167.8° | 180.0° |
| C10 | C15 | C14 | C13 | 39.6° | 0.5° |
| C10 | C15 | C14 | H151 | 179.9° | 179.8° |
| C10 | C15 | C14 | H141 | 140.5° | 180.0° |
| C11 | C12 | C13 | H121 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 22.9° | 0.2° |
| C11 | C12 | C13 | O3 | 176.7° | 180.0° |
| H111 | C11 | C12 | C13 | 169.1° | 180.0° |
| H111 | C11 | C12 | H121 | 10.8° | 0.0° |
| C12 | C13 | C14 | O3 | 154.1° | 179.8° |
| C12 | C13 | C14 | C15 | 38.9° | 0.5° |
| C12 | C13 | C14 | H141 | 141.2° | 180.0° |
| C12 | C13 | O3 | HO3 | 180.0° | 89.9° |
| H121 | C12 | C13 | C14 | 157.2° | 179.8° |
| H121 | C12 | C13 | O3 | 3.3° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.4° |
| C13 | C14 | C15 | H151 | 140.3° | 179.7° |
| C14 | C13 | O3 | HO3 | 27.0° | 90.3° |
| O3 | C13 | C14 | C15 | 167.0° | 179.7° |
| O3 | C13 | C14 | H141 | 12.9° | 0.3° |
| H141 | C14 | C15 | H151 | 39.6° | 0.3° |
