TG9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.48Å | |
| N2 | C | doub | 1.31Å | 1.28Å | |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.46Å | |
| C | N | sing | 1.38Å | 1.34Å | |
| C1 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C10 | N1 | sing | 1.38Å | 1.33Å | |
| N1 | C11 | sing | 1.46Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.3° | 120.2° |
| C6 | C7 | C8 | 119.8° | 120.2° |
| C7 | C6 | H4 | 119.8° | 119.9° |
| C6 | C7 | H5 | 120.1° | 119.9° |
| C6 | C5 | C4 | 120.5° | 119.9° |
| C6 | C5 | H3 | 119.8° | 120.1° |
| C5 | C6 | H4 | 119.9° | 119.9° |
| C7 | C8 | C9 | 120.3° | 120.1° |
| C8 | C7 | H5 | 120.1° | 119.8° |
| C7 | C8 | H6 | 119.9° | 119.9° |
| C5 | C4 | C9 | 118.7° | 119.8° |
| C5 | C4 | C3 | 120.4° | 120.2° |
| C4 | C5 | H3 | 119.8° | 120.1° |
| C8 | C9 | C4 | 120.5° | 119.9° |
| C9 | C8 | H6 | 119.8° | 119.9° |
| C8 | C9 | H7 | 119.8° | 120.1° |
| C9 | C4 | C3 | 120.8° | 120.1° |
| C4 | C9 | H7 | 119.8° | 120.1° |
| C4 | C3 | C2 | 122.6° | 123.0° |
| C4 | C3 | C10 | 125.4° | 122.9° |
| N2 | C | C1 | 126.6° | 120.0° |
| N2 | C | N | 118.4° | 120.0° |
| C | N2 | H20 | 112.0° | 120.0° |
| C3 | C2 | C1 | 113.2° | 113.7° |
| C2 | C3 | C10 | 112.0° | 114.1° |
| C3 | C2 | H2 | 123.4° | 123.1° |
| C2 | C1 | C | 126.1° | 125.0° |
| C2 | C1 | S | 111.6° | 109.9° |
| C1 | C2 | H2 | 123.4° | 123.2° |
| C3 | C10 | S | 111.6° | 110.4° |
| C3 | C10 | N1 | 125.3° | 124.8° |
| C1 | C | N | 115.0° | 120.0° |
| C | C1 | S | 122.4° | 125.1° |
| C | N | H | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C1 | S | C10 | 91.7° | 91.8° |
| S | C10 | N1 | 123.1° | 124.8° |
| C10 | N1 | C11 | 125.9° | 120.0° |
| C10 | N1 | H8 | 105.2° | 120.0° |
| N1 | C11 | C16 | 111.8° | 109.5° |
| N1 | C11 | C12 | 110.3° | 109.5° |
| N1 | C11 | H9 | 108.4° | 109.5° |
| C11 | N1 | H8 | 105.2° | 120.0° |
| C14 | C15 | C16 | 111.3° | 109.4° |
| C15 | C14 | C13 | 110.5° | 109.5° |
| C15 | C14 | H15 | 109.2° | 109.5° |
| C15 | C14 | H14 | 109.2° | 109.5° |
| C14 | C15 | H16 | 109.0° | 109.4° |
| C14 | C15 | H17 | 109.0° | 109.5° |
| C15 | C16 | C11 | 111.2° | 109.5° |
| C16 | C15 | H16 | 109.0° | 109.5° |
| C16 | C15 | H17 | 109.0° | 109.5° |
| C15 | C16 | H18 | 109.0° | 109.5° |
| C15 | C16 | H19 | 109.1° | 109.4° |
| C14 | C13 | C12 | 110.9° | 109.5° |
| C14 | C13 | H12 | 109.1° | 109.5° |
| C14 | C13 | H13 | 109.1° | 109.5° |
| C13 | C14 | H15 | 109.2° | 109.5° |
| C13 | C14 | H14 | 109.2° | 109.5° |
| C13 | C12 | C11 | 111.2° | 109.4° |
| C13 | C12 | H11 | 109.0° | 109.5° |
| C13 | C12 | H10 | 109.0° | 109.5° |
| C12 | C13 | H12 | 109.1° | 109.5° |
| C12 | C13 | H13 | 109.1° | 109.4° |
| C16 | C11 | C12 | 110.7° | 109.5° |
| C16 | C11 | H9 | 107.7° | 109.5° |
| C11 | C16 | H18 | 109.0° | 109.5° |
| C11 | C16 | H19 | 109.0° | 109.5° |
| C12 | C11 | H9 | 107.7° | 109.4° |
| C11 | C12 | H11 | 109.0° | 109.5° |
| C11 | C12 | H10 | 109.1° | 109.5° |
| H | N | H1 | 120.0° | 120.0° |
| H11 | C12 | H10 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.4° | 109.5° |
| H15 | C14 | H14 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.4° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | H3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.4° | 0.0° |
| C6 | C5 | C4 | C3 | 177.0° | 179.7° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.2° | 0.0° |
| C8 | C7 | C6 | H4 | 179.9° | 179.9° |
| C7 | C8 | C9 | H7 | 179.8° | 179.8° |
| C5 | C4 | C9 | C8 | 0.4° | 0.0° |
| C5 | C4 | C9 | C3 | 177.4° | 179.8° |
| C5 | C4 | C3 | C2 | 30.8° | 130.2° |
| C5 | C4 | C3 | C10 | 150.7° | 49.7° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C5 | C4 | C9 | H7 | 179.6° | 179.8° |
| C8 | C9 | C4 | H7 | 180.0° | 179.7° |
| C8 | C9 | C4 | C3 | 176.9° | 179.7° |
| C9 | C8 | C7 | H5 | 179.9° | 180.0° |
| C9 | C4 | C3 | C2 | 146.5° | 50.0° |
| C9 | C4 | C3 | C10 | 32.0° | 130.1° |
| C9 | C4 | C5 | H3 | 179.6° | 179.9° |
| C4 | C9 | C8 | H6 | 179.8° | 179.9° |
| C4 | C3 | C2 | C10 | 178.7° | 179.9° |
| C4 | C3 | C2 | C1 | 178.2° | 180.0° |
| C4 | C3 | C10 | S | 178.6° | 179.7° |
| C4 | C3 | C10 | N1 | 2.5° | 0.0° |
| C4 | C3 | C2 | H2 | 1.8° | 0.1° |
| C3 | C4 | C5 | H3 | 3.0° | 0.3° |
| C3 | C4 | C9 | H7 | 3.1° | 0.0° |
| N2 | C | C1 | C2 | 6.4° | 0.5° |
| N2 | C | C1 | N | 179.5° | 179.8° |
| N2 | C | C1 | S | 172.7° | 179.8° |
| N2 | C | N | H | 179.5° | 179.7° |
| N2 | C | N | H1 | 0.5° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 178.4° | 179.9° |
| C3 | C2 | C1 | S | 0.8° | 0.3° |
| C2 | C3 | C10 | S | 0.0° | 0.2° |
| C2 | C3 | C10 | N1 | 178.8° | 179.9° |
| C1 | C2 | C3 | C10 | 0.5° | 0.0° |
| C2 | C1 | C | S | 179.1° | 179.8° |
| C2 | C1 | C | N | 173.0° | 179.7° |
| C2 | C1 | S | C10 | 0.7° | 0.3° |
| C3 | C10 | S | C1 | 0.3° | 0.3° |
| C3 | C10 | S | N1 | 178.9° | 179.7° |
| C3 | C10 | N1 | C11 | 178.5° | 179.6° |
| C10 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C10 | N1 | H8 | 56.3° | 0.3° |
| C | C1 | S | C10 | 178.5° | 179.9° |
| C1 | C | N | H | 0.0° | 0.1° |
| C | C1 | C2 | H2 | 1.6° | 0.0° |
| C1 | C | N2 | H20 | 179.4° | 180.0° |
| C1 | C | N | H1 | 180.0° | 180.0° |
| N | C | C1 | S | 7.9° | 0.0° |
| C | N | H | H1 | 180.0° | 180.0° |
| N | C | N2 | H20 | 0.0° | 0.2° |
| C1 | S | C10 | N1 | 179.3° | 180.0° |
| S | C1 | C2 | H2 | 179.2° | 179.8° |
| S | C10 | N1 | C11 | 2.7° | 0.0° |
| S | C10 | N1 | H8 | 124.9° | 180.0° |
| C10 | N1 | C11 | H8 | 122.2° | 180.0° |
| C10 | N1 | C11 | C16 | 66.5° | 155.0° |
| C10 | N1 | C11 | C12 | 169.8° | 85.0° |
| C10 | N1 | C11 | H9 | 52.1° | 34.9° |
| N1 | C11 | C16 | C15 | 68.7° | 180.0° |
| N1 | C11 | C12 | C13 | 69.1° | 180.0° |
| N1 | C11 | C16 | C12 | 123.5° | 120.0° |
| N1 | C11 | C16 | H9 | 119.0° | 120.0° |
| N1 | C11 | C12 | H9 | 118.1° | 120.0° |
| N1 | C11 | C12 | H11 | 51.1° | 60.0° |
| N1 | C11 | C12 | H10 | 170.6° | 60.0° |
| N1 | C11 | C16 | H18 | 171.0° | 60.0° |
| N1 | C11 | C16 | H19 | 51.6° | 60.0° |
| C14 | C15 | C16 | H16 | 120.3° | 119.9° |
| C14 | C15 | C16 | H17 | 120.3° | 120.0° |
| C15 | C14 | C13 | H15 | 120.1° | 120.0° |
| C15 | C14 | C13 | H14 | 120.1° | 120.0° |
| C15 | C14 | C13 | C12 | 57.2° | 60.0° |
| C14 | C15 | C16 | C11 | 56.0° | 60.0° |
| C15 | C14 | C13 | H12 | 63.0° | 60.0° |
| C15 | C14 | C13 | H13 | 177.5° | 180.0° |
| C15 | C14 | H15 | H14 | 119.6° | 120.0° |
| C14 | C15 | H16 | H17 | 119.1° | 120.0° |
| C14 | C15 | C16 | H18 | 64.3° | 60.0° |
| C14 | C15 | C16 | H19 | 176.3° | 180.0° |
| C16 | C15 | C14 | C13 | 57.0° | 60.0° |
| C15 | C16 | C11 | H18 | 120.3° | 120.0° |
| C15 | C16 | C11 | H19 | 120.3° | 120.0° |
| C15 | C16 | C11 | C12 | 54.8° | 60.0° |
| C15 | C16 | C11 | H9 | 172.3° | 60.0° |
| C16 | C15 | C14 | H15 | 177.1° | 180.0° |
| C16 | C15 | C14 | H14 | 63.1° | 60.0° |
| C16 | C15 | H16 | H17 | 119.2° | 120.0° |
| C15 | C16 | H18 | H19 | 119.2° | 120.0° |
| C14 | C13 | C12 | H12 | 120.2° | 120.0° |
| C14 | C13 | C12 | H13 | 120.2° | 120.0° |
| C14 | C13 | C12 | C11 | 56.7° | 60.0° |
| C14 | C13 | C12 | H11 | 176.9° | 180.0° |
| C14 | C13 | C12 | H10 | 63.6° | 60.0° |
| C14 | C13 | H12 | H13 | 119.3° | 120.0° |
| C13 | C14 | H15 | H14 | 119.5° | 120.0° |
| C13 | C14 | C15 | H16 | 177.3° | 60.0° |
| C13 | C14 | C15 | H17 | 63.3° | 180.0° |
| C13 | C12 | C11 | C16 | 55.2° | 60.0° |
| C13 | C12 | C11 | H11 | 120.2° | 120.0° |
| C13 | C12 | C11 | H10 | 120.3° | 120.0° |
| C13 | C12 | C11 | H9 | 172.8° | 60.0° |
| C13 | C12 | H11 | H10 | 119.2° | 120.0° |
| C12 | C13 | H12 | H13 | 119.4° | 120.0° |
| C12 | C13 | C14 | H15 | 177.4° | 180.0° |
| C12 | C13 | C14 | H14 | 62.9° | 60.0° |
| C16 | C11 | C12 | H9 | 117.5° | 120.0° |
| C16 | C11 | C12 | H11 | 175.5° | 180.0° |
| C16 | C11 | C12 | H10 | 65.0° | 60.0° |
| C11 | C16 | C15 | H16 | 176.3° | 59.9° |
| C11 | C16 | C15 | H17 | 64.3° | 180.0° |
| C11 | C16 | H18 | H19 | 119.2° | 120.0° |
| C16 | C11 | N1 | H8 | 171.3° | 25.0° |
| C11 | C12 | H11 | H10 | 119.2° | 120.0° |
| C11 | C12 | C13 | H12 | 63.5° | 60.0° |
| C11 | C12 | C13 | H13 | 176.9° | 180.0° |
| C12 | C11 | C16 | H18 | 65.5° | 60.0° |
| C12 | C11 | C16 | H19 | 175.1° | 180.0° |
| C12 | C11 | N1 | H8 | 47.6° | 95.0° |
| H9 | C11 | C12 | H11 | 67.0° | 60.0° |
| H9 | C11 | C12 | H10 | 52.5° | 180.0° |
| H9 | C11 | C16 | H18 | 52.0° | 180.0° |
| H9 | C11 | C16 | H19 | 67.4° | 60.1° |
| H9 | C11 | N1 | H8 | 70.1° | 145.1° |
| H11 | C12 | C13 | H12 | 56.7° | 60.0° |
| H11 | C12 | C13 | H13 | 62.9° | 60.0° |
| H10 | C12 | C13 | H12 | 176.2° | 180.0° |
| H10 | C12 | C13 | H13 | 56.6° | 60.0° |
| H12 | C13 | C14 | H15 | 57.1° | 60.0° |
| H12 | C13 | C14 | H14 | 176.8° | 180.0° |
| H13 | C13 | C14 | H15 | 62.4° | 60.0° |
| H13 | C13 | C14 | H14 | 57.3° | 59.9° |
| H15 | C14 | C15 | H16 | 62.6° | 60.0° |
| H15 | C14 | C15 | H17 | 56.9° | 60.0° |
| H14 | C14 | C15 | H16 | 57.2° | 180.0° |
| H14 | C14 | C15 | H17 | 176.6° | 60.0° |
| H16 | C15 | C16 | H18 | 56.0° | 180.0° |
| H16 | C15 | C16 | H19 | 63.4° | 60.1° |
| H17 | C15 | C16 | H18 | 175.5° | 60.0° |
| H17 | C15 | C16 | H19 | 56.0° | 60.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H4 | C6 | C7 | H5 | 0.1° | 0.1° |
| H5 | C7 | C8 | H6 | 0.0° | 0.0° |
| H6 | C8 | C9 | H7 | 0.2° | 0.2° |
