94X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C12 | sing | 1.51Å | 1.48Å | |
| C12 | C11 | doub | 1.33Å | 1.35Å | |
| C12 | C13 | sing | 1.47Å | 1.54Å | |
| C11 | C09 | sing | 1.51Å | 1.53Å | |
| O15 | C13 | doub | 1.22Å | 1.26Å | |
| C13 | O14 | sing | 1.35Å | 1.24Å | |
| C09 | O10 | sing | 1.43Å | 1.40Å | |
| C09 | C08 | sing | 1.53Å | 1.57Å | |
| C08 | C07 | sing | 1.51Å | 1.50Å | |
| C04 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | BR1 | sing | 1.89Å | 1.95Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| O10 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| O14 | H10 | sing | 0.97Å | 0.95Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C12 | C11 | 119.4° | 120.0° |
| C16 | C12 | C13 | 114.2° | 120.0° |
| C12 | C16 | H11 | 109.5° | 109.5° |
| C12 | C16 | H12 | 109.5° | 109.5° |
| C12 | C16 | H13 | 109.4° | 109.5° |
| C11 | C12 | C13 | 126.4° | 120.0° |
| C12 | C11 | C09 | 127.4° | 120.0° |
| C12 | C11 | H9 | 116.3° | 120.0° |
| C12 | C13 | O15 | 115.4° | 120.1° |
| C12 | C13 | O14 | 118.9° | 120.0° |
| C11 | C09 | O10 | 108.6° | 109.5° |
| C11 | C09 | C08 | 113.6° | 109.5° |
| C11 | C09 | H7 | 108.9° | 109.4° |
| C09 | C11 | H9 | 116.3° | 120.0° |
| O15 | C13 | O14 | 125.7° | 120.0° |
| C13 | O14 | H10 | 109.5° | 117.0° |
| O10 | C09 | C08 | 106.5° | 109.5° |
| O10 | C09 | H7 | 110.7° | 109.5° |
| C09 | O10 | H8 | 109.5° | 114.0° |
| C09 | C08 | C07 | 115.7° | 109.5° |
| C09 | C08 | H5 | 107.9° | 109.5° |
| C09 | C08 | H6 | 107.9° | 109.5° |
| C08 | C09 | H7 | 108.4° | 109.5° |
| C08 | C07 | C04 | 120.7° | 119.9° |
| C08 | C07 | C06 | 121.6° | 120.0° |
| C07 | C08 | H5 | 107.9° | 109.5° |
| C07 | C08 | H6 | 107.9° | 109.5° |
| C07 | C04 | C03 | 121.8° | 120.0° |
| C04 | C07 | C06 | 117.7° | 120.1° |
| C07 | C04 | H2 | 119.1° | 120.0° |
| C04 | C03 | C02 | 118.0° | 120.0° |
| C04 | C03 | H1 | 121.0° | 120.0° |
| C03 | C04 | H2 | 119.1° | 120.0° |
| C07 | C06 | C05 | 121.5° | 120.0° |
| C07 | C06 | H4 | 119.2° | 120.0° |
| C03 | C02 | C05 | 122.5° | 120.0° |
| C03 | C02 | BR1 | 118.9° | 120.0° |
| C02 | C03 | H1 | 121.0° | 120.0° |
| C06 | C05 | C02 | 118.6° | 120.0° |
| C06 | C05 | H3 | 120.7° | 120.0° |
| C05 | C06 | H4 | 119.3° | 120.0° |
| C05 | C02 | BR1 | 118.6° | 120.0° |
| C02 | C05 | H3 | 120.7° | 120.1° |
| H5 | C08 | H6 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C12 | C11 | C13 | 180.0° | 180.0° |
| C16 | C12 | C11 | C09 | 179.2° | 169.2° |
| C16 | C12 | C13 | O15 | 8.9° | 172.8° |
| C16 | C12 | C13 | O14 | 171.0° | 7.2° |
| C16 | C12 | C11 | H9 | 0.8° | 10.8° |
| C12 | C16 | H11 | H12 | 120.0° | 120.0° |
| C12 | C16 | H11 | H13 | 120.0° | 120.0° |
| C12 | C16 | H12 | H13 | 120.0° | 120.0° |
| C12 | C11 | C09 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | O15 | 171.1° | 7.2° |
| C11 | C12 | C13 | O14 | 9.0° | 172.8° |
| C12 | C11 | C09 | O10 | 30.5° | 135.2° |
| C12 | C11 | C09 | C08 | 87.8° | 104.8° |
| C12 | C11 | C09 | H7 | 151.2° | 15.2° |
| C11 | C12 | C16 | H11 | 180.0° | 90.0° |
| C11 | C12 | C16 | H12 | 60.0° | 150.0° |
| C11 | C12 | C16 | H13 | 60.0° | 30.0° |
| C13 | C12 | C11 | C09 | 0.8° | 10.8° |
| C12 | C13 | O15 | O14 | 179.9° | 180.0° |
| C13 | C12 | C11 | H9 | 179.2° | 169.3° |
| C12 | C13 | O14 | H10 | 179.9° | 180.0° |
| C13 | C12 | C16 | H11 | 0.0° | 90.0° |
| C13 | C12 | C16 | H12 | 120.0° | 30.0° |
| C13 | C12 | C16 | H13 | 120.0° | 150.0° |
| C11 | C09 | O10 | C08 | 122.7° | 120.0° |
| C11 | C09 | O10 | H7 | 119.6° | 120.0° |
| C11 | C09 | C08 | H7 | 121.3° | 120.0° |
| C11 | C09 | C08 | C07 | 155.5° | 175.0° |
| C11 | C09 | C08 | H5 | 83.6° | 54.9° |
| C11 | C09 | C08 | H6 | 34.6° | 65.0° |
| C11 | C09 | O10 | H8 | 180.0° | 56.8° |
| O15 | C13 | O14 | H10 | 0.0° | 0.0° |
| O10 | C09 | C08 | H7 | 119.2° | 120.0° |
| O10 | C09 | C08 | C07 | 85.0° | 65.0° |
| O10 | C09 | C08 | H5 | 35.9° | 175.0° |
| O10 | C09 | C08 | H6 | 154.1° | 55.0° |
| O10 | C09 | C11 | H9 | 149.5° | 44.7° |
| C09 | C08 | C07 | H5 | 120.9° | 120.0° |
| C09 | C08 | C07 | H6 | 120.9° | 120.1° |
| C09 | C08 | C07 | C04 | 111.7° | 90.0° |
| C09 | C08 | C07 | C06 | 68.6° | 90.3° |
| C09 | C08 | H5 | H6 | 117.2° | 120.0° |
| C08 | C09 | O10 | H8 | 57.3° | 63.2° |
| C08 | C09 | C11 | H9 | 92.2° | 75.3° |
| C08 | C07 | C04 | C06 | 179.7° | 179.7° |
| C08 | C07 | C04 | C03 | 179.8° | 180.0° |
| C08 | C07 | C06 | C05 | 179.8° | 179.7° |
| C08 | C07 | C04 | H2 | 0.2° | 0.0° |
| C08 | C07 | C06 | H4 | 0.2° | 0.3° |
| C07 | C08 | H5 | H6 | 117.2° | 120.0° |
| C07 | C08 | C09 | H7 | 34.2° | 55.0° |
| C07 | C04 | C03 | H2 | 180.0° | 180.0° |
| C07 | C04 | C03 | C02 | 0.0° | 0.0° |
| C04 | C07 | C06 | C05 | 0.1° | 0.6° |
| C07 | C04 | C03 | H1 | 180.0° | 180.0° |
| C04 | C07 | C06 | H4 | 179.9° | 180.0° |
| C04 | C07 | C08 | H5 | 127.4° | 149.9° |
| C04 | C07 | C08 | H6 | 9.2° | 30.0° |
| C03 | C04 | C07 | C06 | 0.1° | 0.3° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C04 | C03 | C02 | C05 | 0.1° | 0.0° |
| C04 | C03 | C02 | BR1 | 180.0° | 179.7° |
| C07 | C06 | C05 | H4 | 180.0° | 179.4° |
| C07 | C06 | C05 | C02 | 0.0° | 0.5° |
| C06 | C07 | C04 | H2 | 179.9° | 179.7° |
| C07 | C06 | C05 | H3 | 180.0° | 179.4° |
| C06 | C07 | C08 | H5 | 52.3° | 29.7° |
| C06 | C07 | C08 | H6 | 170.5° | 149.7° |
| C03 | C02 | C05 | C06 | 0.1° | 0.3° |
| C03 | C02 | C05 | BR1 | 179.9° | 179.7° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C03 | C02 | C05 | H3 | 180.0° | 179.7° |
| C06 | C05 | C02 | H3 | 180.0° | 179.9° |
| C06 | C05 | C02 | BR1 | 180.0° | 180.0° |
| C05 | C02 | C03 | H1 | 179.9° | 179.9° |
| C02 | C05 | C06 | H4 | 180.0° | 180.0° |
| BR1 | C02 | C03 | H1 | 0.0° | 0.3° |
| BR1 | C02 | C05 | H3 | 0.0° | 0.1° |
| H1 | C03 | C04 | H2 | 0.0° | 0.0° |
| H3 | C05 | C06 | H4 | 0.0° | 0.0° |
| H5 | C08 | C09 | H7 | 155.1° | 65.0° |
| H6 | C08 | C09 | H7 | 86.7° | 175.1° |
| H7 | C09 | O10 | H8 | 60.4° | 176.8° |
| H7 | C09 | C11 | H9 | 28.8° | 164.8° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
