2JY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C03 | sing | 1.74Å | 1.73Å | |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| CL2 | C04 | sing | 1.74Å | 1.73Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | O09 | sing | 1.36Å | 1.37Å | |
| O09 | C10 | sing | 1.43Å | 1.38Å | |
| O18 | C16 | doub | 1.22Å | 1.26Å | |
| O12 | C11 | sing | 1.34Å | 1.31Å | Aromatic |
| O12 | C13 | sing | 1.35Å | 1.30Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C16 | O17 | sing | 1.35Å | 1.26Å | |
| C16 | C13 | sing | 1.46Å | 1.49Å | |
| C11 | C15 | doub | 1.35Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| O17 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C03 | C02 | 120.0° | 120.0° |
| CL1 | C03 | C04 | 119.8° | 120.0° |
| C02 | C03 | C04 | 120.2° | 120.0° |
| C03 | C02 | C01 | 120.3° | 120.1° |
| C03 | C02 | H2 | 119.9° | 119.9° |
| C03 | C04 | CL2 | 120.1° | 120.1° |
| C03 | C04 | C05 | 119.6° | 119.9° |
| C02 | C01 | C06 | 119.6° | 120.1° |
| C02 | C01 | H1 | 120.2° | 119.9° |
| C01 | C02 | H2 | 119.9° | 120.0° |
| CL2 | C04 | C05 | 120.3° | 120.1° |
| C04 | C05 | C06 | 120.3° | 119.9° |
| C04 | C05 | O09 | 118.3° | 120.0° |
| C01 | C06 | C05 | 120.0° | 119.9° |
| C06 | C01 | H1 | 120.2° | 119.9° |
| C01 | C06 | H3 | 120.0° | 120.0° |
| C06 | C05 | O09 | 121.4° | 120.0° |
| C05 | C06 | H3 | 120.0° | 120.0° |
| C05 | O09 | C10 | 124.5° | 117.0° |
| O09 | C10 | C11 | 110.2° | 109.5° |
| O09 | C10 | H4 | 109.3° | 109.5° |
| O09 | C10 | H5 | 109.3° | 109.5° |
| O18 | C16 | O17 | 120.1° | 120.0° |
| O18 | C16 | C13 | 119.8° | 120.0° |
| C11 | O12 | C13 | 111.9° | 109.4° |
| O12 | C11 | C10 | 121.9° | 125.6° |
| O12 | C11 | C15 | 109.0° | 108.8° |
| O12 | C13 | C16 | 123.6° | 126.0° |
| O12 | C13 | C14 | 109.1° | 108.0° |
| C10 | C11 | C15 | 129.1° | 125.6° |
| C11 | C10 | H4 | 109.3° | 109.5° |
| C11 | C10 | H5 | 109.3° | 109.4° |
| O17 | C16 | C13 | 120.1° | 120.0° |
| C16 | O17 | H8 | 109.5° | 117.0° |
| C16 | C13 | C14 | 127.3° | 126.0° |
| C11 | C15 | C14 | 105.0° | 107.1° |
| C11 | C15 | H7 | 127.5° | 126.4° |
| C13 | C14 | C15 | 104.9° | 106.7° |
| C13 | C14 | H6 | 127.5° | 126.7° |
| C15 | C14 | H6 | 127.5° | 126.6° |
| C14 | C15 | H7 | 127.5° | 126.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C03 | C02 | C04 | 180.0° | 179.9° |
| CL1 | C03 | C02 | C01 | 180.0° | 180.0° |
| CL1 | C03 | C04 | CL2 | 0.0° | 0.0° |
| CL1 | C03 | C04 | C05 | 179.9° | 179.9° |
| CL1 | C03 | C02 | H2 | 0.0° | 0.0° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | CL2 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.0° |
| C03 | C02 | C01 | H1 | 179.9° | 179.7° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C03 | C04 | CL2 | C05 | 179.8° | 179.9° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C03 | C04 | C05 | O09 | 179.7° | 180.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C02 | C01 | C06 | H3 | 179.7° | 179.8° |
| CL2 | C04 | C05 | C06 | 179.8° | 180.0° |
| CL2 | C04 | C05 | O09 | 0.5° | 0.1° |
| C04 | C05 | C06 | C01 | 0.4° | 0.1° |
| C04 | C05 | C06 | O09 | 179.3° | 179.9° |
| C04 | C05 | O09 | C10 | 162.8° | 180.0° |
| C04 | C05 | C06 | H3 | 179.6° | 179.7° |
| C01 | C06 | C05 | H3 | 180.0° | 179.8° |
| C01 | C06 | C05 | O09 | 179.7° | 180.0° |
| C06 | C01 | C02 | H2 | 179.9° | 180.0° |
| C06 | C05 | O09 | C10 | 17.9° | 0.0° |
| C05 | C06 | C01 | H1 | 179.7° | 179.8° |
| C05 | O09 | C10 | C11 | 175.5° | 180.0° |
| O09 | C05 | C06 | H3 | 0.3° | 0.2° |
| C05 | O09 | C10 | H4 | 55.4° | 60.0° |
| C05 | O09 | C10 | H5 | 64.4° | 60.0° |
| O09 | C10 | C11 | O12 | 7.4° | 89.7° |
| O09 | C10 | C11 | H4 | 120.1° | 120.0° |
| O09 | C10 | C11 | H5 | 120.1° | 120.0° |
| O09 | C10 | C11 | C15 | 172.3° | 90.0° |
| O09 | C10 | H4 | H5 | 119.7° | 120.0° |
| O18 | C16 | C13 | O12 | 70.4° | 179.9° |
| O18 | C16 | O17 | C13 | 179.1° | 180.0° |
| O18 | C16 | C13 | C14 | 109.7° | 0.0° |
| O18 | C16 | O17 | H8 | 0.0° | 0.0° |
| O12 | C11 | C10 | C15 | 179.6° | 179.7° |
| C11 | O12 | C13 | C16 | 179.9° | 179.9° |
| C11 | O12 | C13 | C14 | 0.2° | 0.0° |
| O12 | C11 | C15 | C14 | 0.1° | 0.3° |
| O12 | C11 | C10 | H4 | 112.7° | 150.3° |
| O12 | C11 | C10 | H5 | 127.5° | 30.3° |
| O12 | C11 | C15 | H7 | 179.9° | 179.8° |
| C13 | O12 | C11 | C10 | 179.9° | 180.0° |
| O12 | C13 | C16 | O17 | 108.7° | 0.0° |
| O12 | C13 | C16 | C14 | 179.9° | 180.0° |
| C13 | O12 | C11 | C15 | 0.2° | 0.2° |
| O12 | C13 | C14 | C15 | 0.1° | 0.2° |
| O12 | C13 | C14 | H6 | 179.9° | 179.9° |
| C10 | C11 | C15 | C14 | 179.8° | 179.9° |
| C11 | C10 | H4 | H5 | 119.7° | 120.0° |
| C10 | C11 | C15 | H7 | 0.3° | 0.0° |
| O17 | C16 | C13 | C14 | 71.2° | 180.0° |
| C16 | C13 | C14 | C15 | 180.0° | 179.9° |
| C16 | C13 | C14 | H6 | 0.0° | 0.0° |
| C13 | C16 | O17 | H8 | 179.0° | 180.0° |
| C11 | C15 | C14 | C13 | 0.0° | 0.3° |
| C11 | C15 | C14 | H7 | 180.0° | 179.9° |
| C15 | C11 | C10 | H4 | 67.6° | 30.0° |
| C15 | C11 | C10 | H5 | 52.2° | 150.0° |
| C11 | C15 | C14 | H6 | 180.0° | 179.8° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | H7 | 180.0° | 179.8° |
| H1 | C01 | C02 | H2 | 0.1° | 0.3° |
| H1 | C01 | C06 | H3 | 0.3° | 0.0° |
| H6 | C14 | C15 | H7 | 0.0° | 0.1° |
