XZO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL08 | C04 | sing | 1.74Å | 1.78Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | CL07 | sing | 1.74Å | 1.78Å | |
| C02 | C01 | sing | 1.39Å | 1.37Å | Aromatic |
| C02 | N09 | sing | 1.40Å | 1.44Å | |
| O15 | C14 | doub | 1.21Å | 1.17Å | |
| N09 | C14 | sing | 1.34Å | 1.42Å | |
| N09 | C10 | sing | 1.34Å | 1.50Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | sing | 1.54Å | 1.51Å | |
| C10 | O11 | doub | 1.21Å | 1.18Å | |
| C10 | C12 | sing | 1.51Å | 1.47Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL08 | C04 | C05 | 119.2° | 120.0° |
| CL08 | C04 | C03 | 120.5° | 120.0° |
| C05 | C04 | C03 | 120.3° | 120.0° |
| C04 | C05 | C06 | 119.8° | 120.1° |
| C04 | C05 | H5 | 120.1° | 120.0° |
| C04 | C03 | C02 | 118.9° | 120.0° |
| C04 | C03 | H4 | 120.5° | 120.0° |
| C05 | C06 | C01 | 120.3° | 120.1° |
| C05 | C06 | CL07 | 121.2° | 120.0° |
| C06 | C05 | H5 | 120.1° | 119.9° |
| C03 | C02 | C01 | 120.9° | 119.9° |
| C03 | C02 | N09 | 121.4° | 120.1° |
| C02 | C03 | H4 | 120.5° | 120.0° |
| C01 | C06 | CL07 | 118.5° | 120.0° |
| C06 | C01 | C02 | 119.8° | 119.9° |
| C06 | C01 | H3 | 120.1° | 120.1° |
| C01 | C02 | N09 | 117.6° | 120.0° |
| C02 | C01 | H3 | 120.1° | 120.0° |
| C02 | N09 | C14 | 125.9° | 122.8° |
| C02 | N09 | C10 | 125.5° | 122.7° |
| O15 | C14 | N09 | 125.1° | 125.4° |
| O15 | C14 | C13 | 128.6° | 125.4° |
| C14 | N09 | C10 | 108.6° | 114.5° |
| N09 | C14 | C13 | 106.4° | 109.1° |
| N09 | C10 | O11 | 125.5° | 125.4° |
| N09 | C10 | C12 | 107.7° | 109.2° |
| C14 | C13 | C12 | 104.0° | 103.6° |
| C14 | C13 | H1 | 110.9° | 110.7° |
| C14 | C13 | H2 | 110.8° | 110.6° |
| C13 | C12 | C10 | 105.6° | 103.5° |
| C12 | C13 | H1 | 110.8° | 110.6° |
| C12 | C13 | H2 | 110.8° | 110.6° |
| C13 | C12 | H6 | 110.4° | 110.7° |
| C13 | C12 | H7 | 110.4° | 110.6° |
| O11 | C10 | C12 | 126.8° | 125.4° |
| C10 | C12 | H6 | 110.4° | 110.6° |
| C10 | C12 | H7 | 110.4° | 110.6° |
| H1 | C13 | H2 | 109.4° | 110.5° |
| H6 | C12 | H7 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL08 | C04 | C05 | C03 | 180.0° | 179.8° |
| CL08 | C04 | C05 | C06 | 179.9° | 180.0° |
| CL08 | C04 | C03 | C02 | 180.0° | 179.7° |
| CL08 | C04 | C03 | H4 | 0.0° | 0.2° |
| CL08 | C04 | C05 | H5 | 0.0° | 0.2° |
| C04 | C05 | C06 | H5 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | C01 | 0.0° | 0.5° |
| C04 | C05 | C06 | CL07 | 179.9° | 180.0° |
| C05 | C04 | C03 | H4 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.2° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.2° | 0.0° |
| C04 | C03 | C02 | N09 | 179.6° | 180.0° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C05 | C06 | C01 | CL07 | 179.9° | 179.5° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C05 | C06 | C01 | H3 | 179.9° | 179.8° |
| C03 | C02 | C01 | C06 | 0.2° | 0.3° |
| C03 | C02 | C01 | N09 | 179.5° | 180.0° |
| C03 | C02 | N09 | C14 | 56.0° | 112.7° |
| C03 | C02 | N09 | C10 | 125.1° | 67.2° |
| C03 | C02 | C01 | H3 | 179.8° | 180.0° |
| C06 | C01 | C02 | H3 | 180.0° | 179.7° |
| C06 | C01 | C02 | N09 | 179.6° | 179.8° |
| C01 | C06 | C05 | H5 | 180.0° | 179.7° |
| CL07 | C06 | C01 | C02 | 180.0° | 180.0° |
| CL07 | C06 | C01 | H3 | 0.0° | 0.2° |
| CL07 | C06 | C05 | H5 | 0.1° | 0.2° |
| C01 | C02 | N09 | C14 | 124.5° | 67.3° |
| C01 | C02 | N09 | C10 | 54.4° | 112.7° |
| C01 | C02 | C03 | H4 | 179.8° | 180.0° |
| C02 | N09 | C14 | O15 | 16.8° | 0.1° |
| C02 | N09 | C14 | C10 | 179.1° | 180.0° |
| C02 | N09 | C14 | C13 | 163.7° | 179.9° |
| C02 | N09 | C10 | O11 | 0.6° | 0.0° |
| C02 | N09 | C10 | C12 | 179.6° | 179.8° |
| N09 | C02 | C01 | H3 | 0.4° | 0.0° |
| N09 | C02 | C03 | H4 | 0.4° | 0.0° |
| O15 | C14 | N09 | C13 | 179.5° | 180.0° |
| O15 | C14 | N09 | C10 | 162.3° | 179.9° |
| O15 | C14 | C13 | C12 | 152.4° | 180.0° |
| O15 | C14 | C13 | H1 | 88.4° | 61.4° |
| O15 | C14 | C13 | H2 | 33.3° | 61.5° |
| N09 | C14 | C13 | C12 | 27.0° | 0.0° |
| C14 | N09 | C10 | O11 | 179.7° | 180.0° |
| C14 | N09 | C10 | C12 | 0.5° | 0.2° |
| N09 | C14 | C13 | H1 | 92.1° | 118.6° |
| N09 | C14 | C13 | H2 | 146.1° | 118.6° |
| C10 | N09 | C14 | C13 | 17.2° | 0.1° |
| N09 | C10 | C12 | C13 | 16.6° | 0.2° |
| N09 | C10 | O11 | C12 | 179.7° | 179.8° |
| N09 | C10 | C12 | H6 | 136.0° | 118.8° |
| N09 | C10 | C12 | H7 | 102.7° | 118.3° |
| C14 | C13 | C12 | H1 | 119.2° | 118.7° |
| C14 | C13 | C12 | H2 | 119.1° | 118.5° |
| C14 | C13 | C12 | C10 | 26.3° | 0.1° |
| C14 | C13 | H1 | H2 | 122.6° | 122.9° |
| C14 | C13 | C12 | H6 | 145.8° | 118.7° |
| C14 | C13 | C12 | H7 | 93.1° | 118.3° |
| C13 | C12 | C10 | O11 | 163.1° | 180.0° |
| C13 | C12 | C10 | H6 | 119.4° | 118.6° |
| C13 | C12 | C10 | H7 | 119.4° | 118.5° |
| C12 | C13 | H1 | H2 | 122.5° | 122.8° |
| C13 | C12 | H6 | H7 | 121.7° | 123.0° |
| O11 | C10 | C12 | H6 | 43.7° | 61.4° |
| O11 | C10 | C12 | H7 | 77.5° | 61.5° |
| C10 | C12 | C13 | H1 | 92.8° | 118.6° |
| C10 | C12 | C13 | H2 | 145.5° | 118.7° |
| C10 | C12 | H6 | H7 | 121.8° | 122.9° |
| H1 | C13 | C12 | H6 | 26.6° | 0.0° |
| H1 | C13 | C12 | H7 | 147.8° | 123.0° |
| H2 | C13 | C12 | H6 | 95.1° | 122.8° |
| H2 | C13 | C12 | H7 | 26.1° | 0.2° |
