TU5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.35Å | 1.37Å | Aromatic |
| C13 | N15 | sing | 1.34Å | 1.31Å | Aromatic |
| C12 | N11 | sing | 1.37Å | 1.32Å | Aromatic |
| N15 | C16 | doub | 1.30Å | 1.35Å | Aromatic |
| N11 | C16 | sing | 1.36Å | 1.34Å | Aromatic |
| N11 | C10 | sing | 1.40Å | 1.46Å | |
| C10 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N01 | sing | 1.40Å | 1.44Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| F06 | C05 | sing | 1.40Å | 1.37Å | |
| F08 | C05 | sing | 1.40Å | 1.36Å | |
| C05 | F07 | sing | 1.40Å | 1.37Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N01 | H9 | sing | 0.97Å | 1.00Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 127.3° | 125.9° |
| C14 | C13 | N15 | 124.5° | 125.9° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.4° |
| C12 | C13 | N15 | 108.2° | 108.2° |
| C13 | C12 | N11 | 107.4° | 106.8° |
| C13 | C12 | H4 | 126.3° | 126.6° |
| C13 | N15 | C16 | 107.9° | 109.4° |
| C12 | N11 | C16 | 108.4° | 107.0° |
| C12 | N11 | C10 | 126.7° | 126.5° |
| N11 | C12 | H4 | 126.3° | 126.6° |
| N15 | C16 | N11 | 108.1° | 108.6° |
| N15 | C16 | H8 | 126.0° | 125.7° |
| C16 | N11 | C10 | 124.9° | 126.5° |
| N11 | C16 | H8 | 125.9° | 125.7° |
| N11 | C10 | C17 | 120.8° | 120.0° |
| N11 | C10 | C09 | 119.2° | 120.0° |
| C17 | C10 | C09 | 120.0° | 120.0° |
| C10 | C17 | C02 | 118.8° | 119.8° |
| C10 | C17 | H1 | 120.6° | 120.1° |
| C10 | C09 | C04 | 120.9° | 120.1° |
| C10 | C09 | H3 | 119.6° | 120.0° |
| C17 | C02 | N01 | 120.8° | 120.0° |
| C17 | C02 | C03 | 121.3° | 119.9° |
| C02 | C17 | H1 | 120.6° | 120.0° |
| C09 | C04 | C03 | 119.2° | 120.2° |
| C09 | C04 | C05 | 120.7° | 119.9° |
| C04 | C09 | H3 | 119.5° | 120.0° |
| N01 | C02 | C03 | 117.9° | 120.0° |
| C02 | N01 | H9 | 109.5° | 120.0° |
| C02 | N01 | H10 | 109.5° | 120.0° |
| C02 | C03 | C04 | 119.8° | 120.0° |
| C02 | C03 | H2 | 120.1° | 120.0° |
| C03 | C04 | C05 | 120.1° | 119.9° |
| C04 | C03 | H2 | 120.1° | 120.0° |
| C04 | C05 | F06 | 110.1° | 109.5° |
| C04 | C05 | F08 | 110.6° | 109.5° |
| C04 | C05 | F07 | 109.5° | 109.5° |
| F06 | C05 | F08 | 108.9° | 109.5° |
| F06 | C05 | F07 | 108.9° | 109.5° |
| F08 | C05 | F07 | 108.9° | 109.5° |
| H5 | C14 | H6 | 109.4° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H9 | N01 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | N15 | 179.3° | 179.7° |
| C14 | C13 | C12 | N11 | 179.5° | 179.7° |
| C14 | C13 | N15 | C16 | 179.9° | 179.7° |
| C14 | C13 | C12 | H4 | 0.5° | 0.3° |
| C13 | C14 | H5 | H6 | 120.0° | 120.0° |
| C13 | C14 | H5 | H7 | 120.0° | 119.9° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C13 | C12 | N11 | H4 | 180.0° | 180.0° |
| C12 | C13 | N15 | C16 | 0.6° | 0.1° |
| C13 | C12 | N11 | C16 | 0.2° | 0.0° |
| C13 | C12 | N11 | C10 | 179.5° | 180.0° |
| C12 | C13 | C14 | H5 | 179.2° | 89.9° |
| C12 | C13 | C14 | H6 | 60.8° | 150.0° |
| C12 | C13 | C14 | H7 | 59.1° | 30.0° |
| N15 | C13 | C12 | N11 | 0.3° | 0.1° |
| C13 | N15 | C16 | N11 | 0.7° | 0.0° |
| N15 | C13 | C12 | H4 | 179.7° | 180.0° |
| N15 | C13 | C14 | H5 | 0.0° | 89.7° |
| N15 | C13 | C14 | H6 | 120.0° | 30.3° |
| N15 | C13 | C14 | H7 | 120.0° | 150.4° |
| C13 | N15 | C16 | H8 | 179.3° | 180.0° |
| C12 | N11 | C16 | N15 | 0.6° | 0.0° |
| C12 | N11 | C16 | C10 | 179.3° | 180.0° |
| C12 | N11 | C10 | C17 | 7.7° | 0.0° |
| C12 | N11 | C10 | C09 | 172.0° | 179.8° |
| C12 | N11 | C16 | H8 | 179.5° | 179.9° |
| N15 | C16 | N11 | H8 | 180.0° | 179.9° |
| N15 | C16 | N11 | C10 | 179.9° | 180.0° |
| C16 | N11 | C10 | C17 | 173.1° | 180.0° |
| C16 | N11 | C10 | C09 | 7.2° | 0.3° |
| C16 | N11 | C12 | H4 | 179.8° | 180.0° |
| N11 | C10 | C17 | C09 | 179.7° | 179.7° |
| N11 | C10 | C17 | C02 | 179.7° | 179.7° |
| N11 | C10 | C09 | C04 | 179.6° | 179.7° |
| N11 | C10 | C17 | H1 | 0.3° | 0.4° |
| N11 | C10 | C09 | H3 | 0.4° | 0.3° |
| C10 | N11 | C12 | H4 | 0.5° | 0.0° |
| C10 | N11 | C16 | H8 | 0.1° | 0.0° |
| C10 | C17 | C02 | H1 | 180.0° | 179.9° |
| C17 | C10 | C09 | C04 | 0.1° | 0.0° |
| C10 | C17 | C02 | N01 | 179.2° | 180.0° |
| C10 | C17 | C02 | C03 | 0.1° | 0.0° |
| C17 | C10 | C09 | H3 | 179.8° | 180.0° |
| C09 | C10 | C17 | C02 | 0.0° | 0.0° |
| C10 | C09 | C04 | H3 | 180.0° | 180.0° |
| C10 | C09 | C04 | C03 | 0.4° | 0.0° |
| C10 | C09 | C04 | C05 | 179.7° | 180.0° |
| C09 | C10 | C17 | H1 | 180.0° | 179.9° |
| C17 | C02 | N01 | C03 | 179.1° | 180.0° |
| C17 | C02 | C03 | C04 | 0.3° | 0.0° |
| C17 | C02 | C03 | H2 | 179.7° | 180.0° |
| C17 | C02 | N01 | H9 | 180.0° | 0.0° |
| C17 | C02 | N01 | H10 | 60.0° | 180.0° |
| C09 | C04 | C03 | C02 | 0.4° | 0.0° |
| C09 | C04 | C03 | C05 | 179.9° | 180.0° |
| C09 | C04 | C05 | F06 | 14.6° | 60.0° |
| C09 | C04 | C05 | F08 | 134.9° | 60.0° |
| C09 | C04 | C05 | F07 | 105.1° | 180.0° |
| C09 | C04 | C03 | H2 | 179.6° | 180.0° |
| N01 | C02 | C03 | C04 | 179.4° | 180.0° |
| N01 | C02 | C17 | H1 | 0.8° | 0.0° |
| N01 | C02 | C03 | H2 | 0.6° | 0.0° |
| C02 | N01 | H9 | H10 | 120.0° | 180.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C03 | C02 | C17 | H1 | 179.9° | 179.9° |
| C03 | C02 | N01 | H9 | 0.9° | 180.0° |
| C03 | C02 | N01 | H10 | 119.1° | 0.0° |
| C03 | C04 | C05 | F06 | 165.5° | 120.0° |
| C03 | C04 | C05 | F08 | 45.2° | 120.0° |
| C03 | C04 | C05 | F07 | 74.8° | 0.0° |
| C03 | C04 | C09 | H3 | 179.6° | 180.0° |
| C04 | C05 | F06 | F08 | 121.3° | 120.0° |
| C04 | C05 | F06 | F07 | 120.1° | 120.0° |
| C04 | C05 | F08 | F07 | 120.4° | 120.0° |
| C05 | C04 | C03 | H2 | 0.4° | 0.1° |
| C05 | C04 | C09 | H3 | 0.3° | 0.0° |
| F06 | C05 | F08 | F07 | 118.6° | 120.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
