UG5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.47Å | 1.53Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.45Å | |
| N07 | C15 | sing | 1.37Å | 1.31Å | Aromatic |
| N07 | C08 | sing | 1.36Å | 1.33Å | Aromatic |
| C15 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C08 | N09 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | N09 | sing | 1.34Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| F14 | C11 | sing | 1.40Å | 1.36Å | |
| C11 | F12 | sing | 1.40Å | 1.37Å | |
| C11 | F13 | sing | 1.40Å | 1.36Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C02 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 120.3° | 120.1° |
| C02 | C03 | C17 | 119.6° | 120.1° |
| C03 | C02 | H1 | 121.2° | 120.0° |
| C03 | C02 | O1 | 117.7° | 120.0° |
| C03 | C04 | C05 | 120.3° | 119.9° |
| C04 | C03 | C17 | 120.2° | 119.8° |
| C03 | C04 | H4 | 119.9° | 120.1° |
| C04 | C05 | C06 | 119.5° | 120.1° |
| C05 | C04 | H4 | 119.9° | 120.0° |
| C04 | C05 | H5 | 120.3° | 120.0° |
| C03 | C17 | C16 | 119.6° | 119.9° |
| C03 | C17 | H9 | 120.2° | 120.1° |
| C05 | C06 | C16 | 120.1° | 120.3° |
| C05 | C06 | N07 | 121.9° | 119.8° |
| C06 | C05 | H5 | 120.2° | 120.0° |
| C17 | C16 | C06 | 120.4° | 120.1° |
| C17 | C16 | H8 | 119.8° | 119.9° |
| C16 | C17 | H9 | 120.2° | 120.0° |
| C16 | C06 | N07 | 118.1° | 119.9° |
| C06 | C16 | H8 | 119.8° | 119.9° |
| C06 | N07 | C15 | 128.1° | 126.5° |
| C06 | N07 | C08 | 123.3° | 126.5° |
| C15 | N07 | C08 | 108.6° | 107.0° |
| N07 | C15 | C10 | 107.5° | 106.8° |
| N07 | C15 | H7 | 126.3° | 126.6° |
| N07 | C08 | N09 | 108.1° | 108.5° |
| N07 | C08 | H6 | 125.9° | 125.7° |
| C15 | C10 | N09 | 107.9° | 108.2° |
| C15 | C10 | C11 | 127.7° | 125.9° |
| C10 | C15 | H7 | 126.3° | 126.6° |
| C08 | N09 | C10 | 107.9° | 109.4° |
| N09 | C08 | H6 | 125.9° | 125.7° |
| N09 | C10 | C11 | 124.4° | 125.9° |
| C10 | C11 | F14 | 110.3° | 109.5° |
| C10 | C11 | F12 | 108.8° | 109.5° |
| C10 | C11 | F13 | 109.0° | 109.5° |
| F14 | C11 | F12 | 109.7° | 109.5° |
| F14 | C11 | F13 | 109.8° | 109.5° |
| F12 | C11 | F13 | 109.3° | 109.5° |
| H1 | C02 | O1 | 121.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | C17 | 180.0° | 179.7° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C17 | C16 | 179.9° | 179.7° |
| C03 | C02 | H1 | O1 | 180.0° | 179.7° |
| C02 | C03 | C04 | H4 | 0.1° | 0.0° |
| C02 | C03 | C17 | H9 | 0.1° | 0.1° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C04 | C03 | C17 | C16 | 0.1° | 0.6° |
| C04 | C03 | C02 | H1 | 160.0° | 0.3° |
| C03 | C04 | C05 | H5 | 179.6° | 180.0° |
| C04 | C03 | C17 | H9 | 179.9° | 179.7° |
| C04 | C03 | C02 | O1 | 20.0° | 180.0° |
| C05 | C04 | C03 | C17 | 0.0° | 0.3° |
| C04 | C05 | C06 | H5 | 180.0° | 179.9° |
| C04 | C05 | C06 | C16 | 0.8° | 0.0° |
| C04 | C05 | C06 | N07 | 179.5° | 180.0° |
| C03 | C17 | C16 | H9 | 180.0° | 179.7° |
| C03 | C17 | C16 | C06 | 0.6° | 0.6° |
| C17 | C03 | C02 | H1 | 20.1° | 180.0° |
| C17 | C03 | C04 | H4 | 180.0° | 179.7° |
| C03 | C17 | C16 | H8 | 179.4° | 179.7° |
| C17 | C03 | C02 | O1 | 159.9° | 0.3° |
| C05 | C06 | C16 | C17 | 0.9° | 0.3° |
| C05 | C06 | C16 | N07 | 178.7° | 180.0° |
| C05 | C06 | N07 | C15 | 43.7° | 180.0° |
| C05 | C06 | N07 | C08 | 136.3° | 0.0° |
| C06 | C05 | C04 | H4 | 179.6° | 180.0° |
| C05 | C06 | C16 | H8 | 179.1° | 180.0° |
| C17 | C16 | C06 | H8 | 180.0° | 179.7° |
| C17 | C16 | C06 | N07 | 179.6° | 179.7° |
| C16 | C06 | N07 | C15 | 137.6° | 0.0° |
| C16 | C06 | N07 | C08 | 42.4° | 180.0° |
| C16 | C06 | C05 | H5 | 179.2° | 180.0° |
| C06 | C16 | C17 | H9 | 179.5° | 179.7° |
| C06 | N07 | C15 | C08 | 180.0° | 180.0° |
| C06 | N07 | C15 | C10 | 180.0° | 179.7° |
| C06 | N07 | C08 | N09 | 180.0° | 180.0° |
| N07 | C06 | C05 | H5 | 0.6° | 0.0° |
| C06 | N07 | C08 | H6 | 0.1° | 0.3° |
| C06 | N07 | C15 | H7 | 0.0° | 0.1° |
| N07 | C06 | C16 | H8 | 0.4° | 0.0° |
| N07 | C15 | C10 | H7 | 180.0° | 179.6° |
| C15 | N07 | C08 | N09 | 0.0° | 0.0° |
| N07 | C15 | C10 | N09 | 0.0° | 0.4° |
| N07 | C15 | C10 | C11 | 180.0° | 180.0° |
| C15 | N07 | C08 | H6 | 179.9° | 179.7° |
| C08 | N07 | C15 | C10 | 0.0° | 0.3° |
| N07 | C08 | N09 | H6 | 180.0° | 179.7° |
| N07 | C08 | N09 | C10 | 0.0° | 0.3° |
| C08 | N07 | C15 | H7 | 180.0° | 179.9° |
| C15 | C10 | N09 | C08 | 0.0° | 0.4° |
| C15 | C10 | N09 | C11 | 180.0° | 179.6° |
| C15 | C10 | C11 | F14 | 3.3° | 64.5° |
| C15 | C10 | C11 | F12 | 123.7° | 175.5° |
| C15 | C10 | C11 | F13 | 117.2° | 55.5° |
| C08 | N09 | C10 | C11 | 180.0° | 180.0° |
| N09 | C10 | C11 | F14 | 176.7° | 115.0° |
| N09 | C10 | C11 | F12 | 56.3° | 4.9° |
| N09 | C10 | C11 | F13 | 62.8° | 125.0° |
| C10 | N09 | C08 | H6 | 179.9° | 180.0° |
| N09 | C10 | C15 | H7 | 180.0° | 180.0° |
| C10 | C11 | F14 | F12 | 119.8° | 120.0° |
| C10 | C11 | F14 | F13 | 120.1° | 120.0° |
| C10 | C11 | F12 | F13 | 118.9° | 120.0° |
| C11 | C10 | C15 | H7 | 0.0° | 0.4° |
| F14 | C11 | F12 | F13 | 120.4° | 120.0° |
| H4 | C04 | C05 | H5 | 0.4° | 0.1° |
| H8 | C16 | C17 | H9 | 0.5° | 0.0° |
