TGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.34Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C21 | sing | 1.51Å | 1.52Å | |
| C23 | S24 | sing | 1.76Å | 1.69Å | Aromatic |
| C21 | C20 | doub | 1.35Å | 1.40Å | Aromatic |
| C05 | S04 | sing | 1.76Å | 1.69Å | Aromatic |
| C05 | C06 | doub | 1.34Å | 1.40Å | Aromatic |
| C20 | S24 | sing | 1.76Å | 1.69Å | Aromatic |
| C20 | C07 | sing | 1.48Å | 1.53Å | |
| S04 | C03 | sing | 1.76Å | 1.69Å | Aromatic |
| C06 | C02 | sing | 1.38Å | 1.43Å | Aromatic |
| C03 | C02 | doub | 1.35Å | 1.42Å | Aromatic |
| C03 | C07 | sing | 1.48Å | 1.54Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C12 | N11 | sing | 1.47Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O18 | C17 | doub | 1.21Å | 1.26Å | |
| C07 | C08 | doub | 1.34Å | 1.32Å | |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| N11 | C16 | sing | 1.47Å | 1.49Å | |
| N11 | C10 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C17 | C15 | sing | 1.51Å | 1.55Å | |
| C17 | O19 | sing | 1.34Å | 1.26Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| O19 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 114.2° | 115.1° |
| C22 | C23 | S24 | 105.6° | 109.7° |
| C23 | C22 | H20 | 122.9° | 122.5° |
| C22 | C23 | H21 | 127.3° | 125.1° |
| C22 | C21 | C25 | 123.2° | 122.7° |
| C22 | C21 | C20 | 114.7° | 114.7° |
| C21 | C22 | H20 | 122.9° | 122.4° |
| C25 | C21 | C20 | 122.1° | 122.7° |
| C21 | C25 | H22 | 109.5° | 109.5° |
| C21 | C25 | H23 | 109.5° | 109.5° |
| C21 | C25 | H24 | 109.5° | 109.5° |
| C23 | S24 | C20 | 100.2° | 91.0° |
| S24 | C23 | H21 | 127.2° | 125.1° |
| C21 | C20 | S24 | 105.3° | 109.5° |
| C21 | C20 | C07 | 127.8° | 125.3° |
| S04 | C05 | C06 | 105.3° | 109.8° |
| C05 | S04 | C03 | 100.7° | 91.0° |
| S04 | C05 | H13 | 127.4° | 125.2° |
| C05 | C06 | C02 | 115.1° | 115.1° |
| C06 | C05 | H13 | 127.3° | 125.0° |
| C05 | C06 | H14 | 122.5° | 122.5° |
| S24 | C20 | C07 | 126.8° | 125.3° |
| C20 | C07 | C03 | 118.6° | 120.0° |
| C20 | C07 | C08 | 119.0° | 120.0° |
| S04 | C03 | C02 | 105.0° | 109.5° |
| S04 | C03 | C07 | 123.0° | 125.2° |
| C06 | C02 | C03 | 113.8° | 114.7° |
| C06 | C02 | C01 | 119.3° | 122.7° |
| C02 | C06 | H14 | 122.4° | 122.4° |
| C02 | C03 | C07 | 132.0° | 125.3° |
| C03 | C02 | C01 | 126.9° | 122.6° |
| C03 | C07 | C08 | 122.4° | 120.0° |
| C02 | C01 | H10 | 109.5° | 109.4° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | C01 | H12 | 109.5° | 109.5° |
| N11 | C12 | C13 | 114.4° | 109.6° |
| C12 | N11 | C16 | 116.0° | 111.2° |
| C12 | N11 | C10 | 111.9° | 111.0° |
| N11 | C12 | H1 | 108.2° | 109.4° |
| N11 | C12 | H2 | 108.3° | 109.5° |
| C12 | C13 | C14 | 111.7° | 109.3° |
| C13 | C12 | H1 | 108.2° | 109.5° |
| C13 | C12 | H2 | 108.2° | 109.5° |
| C12 | C13 | H3 | 108.9° | 109.5° |
| C12 | C13 | H4 | 108.9° | 109.5° |
| O18 | C17 | C15 | 119.9° | 120.0° |
| O18 | C17 | O19 | 120.2° | 120.0° |
| C07 | C08 | C09 | 122.6° | 120.0° |
| C07 | C08 | H15 | 118.7° | 120.0° |
| C13 | C14 | C15 | 110.9° | 109.2° |
| C14 | C13 | H3 | 108.9° | 109.5° |
| C14 | C13 | H4 | 108.9° | 109.6° |
| C13 | C14 | H5 | 109.1° | 109.5° |
| C13 | C14 | H6 | 109.1° | 109.5° |
| C14 | C15 | C16 | 111.5° | 109.3° |
| C14 | C15 | C17 | 108.7° | 109.5° |
| C15 | C14 | H5 | 109.1° | 109.5° |
| C15 | C14 | H6 | 109.1° | 109.5° |
| C14 | C15 | H7 | 109.7° | 109.5° |
| C16 | N11 | C10 | 112.1° | 110.9° |
| N11 | C16 | C15 | 113.2° | 109.5° |
| N11 | C16 | H8 | 108.5° | 109.5° |
| N11 | C16 | H9 | 108.5° | 109.5° |
| N11 | C10 | C09 | 110.2° | 109.4° |
| N11 | C10 | H18 | 109.3° | 109.5° |
| N11 | C10 | H19 | 109.3° | 109.5° |
| C16 | C15 | C17 | 108.9° | 109.5° |
| C16 | C15 | H7 | 109.1° | 109.5° |
| C15 | C16 | H8 | 108.5° | 109.4° |
| C15 | C16 | H9 | 108.5° | 109.4° |
| C15 | C17 | O19 | 119.9° | 119.9° |
| C17 | C15 | H7 | 108.9° | 109.5° |
| C17 | O19 | H26 | 109.5° | 116.9° |
| C08 | C09 | C10 | 111.5° | 109.5° |
| C09 | C08 | H15 | 118.8° | 120.0° |
| C08 | C09 | H16 | 108.9° | 109.4° |
| C08 | C09 | H17 | 109.0° | 109.4° |
| C10 | C09 | H16 | 109.0° | 109.5° |
| C10 | C09 | H17 | 108.9° | 109.5° |
| C09 | C10 | H18 | 109.3° | 109.5° |
| C09 | C10 | H19 | 109.3° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.6° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H12 | 109.4° | 109.4° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H16 | C09 | H17 | 109.5° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.5° | 109.4° |
| H22 | C25 | H24 | 109.5° | 109.4° |
| H23 | C25 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H20 | 180.0° | 180.0° |
| C23 | C22 | C21 | C25 | 179.9° | 180.0° |
| C22 | C23 | S24 | H21 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.7° | 0.0° |
| C22 | C23 | S24 | C20 | 0.0° | 0.0° |
| C22 | C21 | C25 | C20 | 179.4° | 179.9° |
| C21 | C22 | C23 | S24 | 0.4° | 0.0° |
| C22 | C21 | C20 | S24 | 0.6° | 0.0° |
| C22 | C21 | C20 | C07 | 179.5° | 179.7° |
| C21 | C22 | C23 | H21 | 179.6° | 180.0° |
| C22 | C21 | C25 | H22 | 89.7° | 97.3° |
| C22 | C21 | C25 | H23 | 150.3° | 22.7° |
| C22 | C21 | C25 | H24 | 30.3° | 142.7° |
| C25 | C21 | C20 | S24 | 179.9° | 180.0° |
| C25 | C21 | C20 | C07 | 0.1° | 0.3° |
| C25 | C21 | C22 | H20 | 0.1° | 0.0° |
| C21 | C25 | H22 | H23 | 120.0° | 120.0° |
| C21 | C25 | H22 | H24 | 120.0° | 120.0° |
| C21 | C25 | H23 | H24 | 120.0° | 120.1° |
| C23 | S24 | C20 | C21 | 0.4° | 0.0° |
| C23 | S24 | C20 | C07 | 179.8° | 179.7° |
| S24 | C23 | C22 | H20 | 179.6° | 180.0° |
| C21 | C20 | S24 | C07 | 179.8° | 179.7° |
| C21 | C20 | C07 | C03 | 100.1° | 6.1° |
| C21 | C20 | C07 | C08 | 81.6° | 173.9° |
| C20 | C21 | C22 | H20 | 179.3° | 180.0° |
| C20 | C21 | C25 | H22 | 89.7° | 82.8° |
| C20 | C21 | C25 | H23 | 30.3° | 157.3° |
| C20 | C21 | C25 | H24 | 150.3° | 37.2° |
| S04 | C05 | C06 | H13 | 180.0° | 180.0° |
| S04 | C05 | C06 | C02 | 0.0° | 0.1° |
| C05 | S04 | C03 | C02 | 0.3° | 0.2° |
| C05 | S04 | C03 | C07 | 179.7° | 179.8° |
| S04 | C05 | C06 | H14 | 180.0° | 180.0° |
| C06 | C05 | S04 | C03 | 0.2° | 0.1° |
| C05 | C06 | C02 | H14 | 180.0° | 180.0° |
| C05 | C06 | C02 | C03 | 0.2° | 0.2° |
| C05 | C06 | C02 | C01 | 179.9° | 179.9° |
| S24 | C20 | C07 | C03 | 79.7° | 173.6° |
| S24 | C20 | C07 | C08 | 98.6° | 6.4° |
| C20 | S24 | C23 | H21 | 180.0° | 180.0° |
| C20 | C07 | C03 | S04 | 37.2° | 101.7° |
| C20 | C07 | C03 | C02 | 142.1° | 78.2° |
| C20 | C07 | C03 | C08 | 178.2° | 179.9° |
| C20 | C07 | C08 | C09 | 1.8° | 174.8° |
| C20 | C07 | C08 | H15 | 178.2° | 5.2° |
| S04 | C03 | C02 | C06 | 0.3° | 0.3° |
| S04 | C03 | C02 | C07 | 179.4° | 180.0° |
| S04 | C03 | C02 | C01 | 180.0° | 180.0° |
| S04 | C03 | C07 | C08 | 141.0° | 78.3° |
| C03 | S04 | C05 | H13 | 179.8° | 180.0° |
| C06 | C02 | C03 | C01 | 179.7° | 179.7° |
| C06 | C02 | C03 | C07 | 179.7° | 179.8° |
| C06 | C02 | C01 | H10 | 90.1° | 95.5° |
| C06 | C02 | C01 | H11 | 149.8° | 24.5° |
| C06 | C02 | C01 | H12 | 29.8° | 144.6° |
| C02 | C06 | C05 | H13 | 179.9° | 179.9° |
| C02 | C03 | C07 | C08 | 39.7° | 101.7° |
| C03 | C02 | C01 | H10 | 90.2° | 84.9° |
| C03 | C02 | C01 | H11 | 29.9° | 155.1° |
| C03 | C02 | C01 | H12 | 149.8° | 35.1° |
| C03 | C02 | C06 | H14 | 179.8° | 179.8° |
| C07 | C03 | C02 | C01 | 0.6° | 0.1° |
| C03 | C07 | C08 | C09 | 180.0° | 5.3° |
| C03 | C07 | C08 | H15 | 0.0° | 174.8° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H12 | 120.0° | 119.9° |
| C02 | C01 | H11 | H12 | 120.0° | 120.0° |
| C01 | C02 | C06 | H14 | 0.1° | 0.1° |
| N11 | C12 | C13 | H1 | 120.7° | 120.0° |
| N11 | C12 | C13 | H2 | 120.7° | 120.1° |
| N11 | C12 | C13 | C14 | 47.3° | 59.2° |
| C12 | N11 | C16 | C10 | 130.3° | 124.1° |
| C12 | N11 | C16 | C15 | 41.3° | 61.7° |
| C12 | N11 | C10 | C09 | 124.9° | 66.1° |
| N11 | C12 | H1 | H2 | 117.8° | 120.0° |
| N11 | C12 | C13 | H3 | 73.1° | 179.2° |
| N11 | C12 | C13 | H4 | 167.6° | 60.8° |
| C12 | N11 | C16 | H8 | 79.2° | 58.3° |
| C12 | N11 | C16 | H9 | 161.9° | 178.3° |
| C12 | N11 | C10 | H18 | 4.8° | 173.9° |
| C12 | N11 | C10 | H19 | 115.0° | 53.9° |
| C12 | C13 | C14 | H3 | 120.3° | 119.9° |
| C12 | C13 | C14 | H4 | 120.3° | 119.9° |
| C12 | C13 | C14 | C15 | 57.3° | 57.7° |
| C13 | C12 | N11 | C16 | 39.9° | 61.8° |
| C13 | C12 | N11 | C10 | 90.5° | 174.2° |
| C13 | C12 | H1 | H2 | 117.8° | 120.0° |
| C12 | C13 | H3 | H4 | 119.0° | 120.0° |
| C12 | C13 | C14 | H5 | 177.5° | 62.3° |
| C12 | C13 | C14 | H6 | 62.9° | 177.5° |
| O18 | C17 | C15 | C14 | 114.9° | 120.0° |
| O18 | C17 | C15 | C16 | 6.8° | 0.2° |
| O18 | C17 | C15 | O19 | 179.6° | 180.0° |
| O18 | C17 | C15 | H7 | 125.7° | 119.9° |
| O18 | C17 | O19 | H26 | 0.0° | 0.0° |
| C07 | C08 | C09 | H15 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 129.9° | 118.0° |
| C07 | C08 | C09 | H16 | 9.6° | 122.1° |
| C07 | C08 | C09 | H17 | 109.9° | 2.1° |
| C13 | C14 | C15 | H5 | 120.2° | 120.0° |
| C13 | C14 | C15 | H6 | 120.2° | 119.9° |
| C13 | C14 | C15 | C16 | 59.3° | 57.7° |
| C13 | C14 | C15 | C17 | 179.3° | 62.3° |
| C14 | C13 | C12 | H1 | 168.0° | 179.2° |
| C14 | C13 | C12 | H2 | 73.4° | 60.9° |
| C14 | C13 | H3 | H4 | 119.0° | 120.2° |
| C13 | C14 | H5 | H6 | 119.3° | 120.1° |
| C13 | C14 | C15 | H7 | 61.7° | 177.6° |
| C14 | C15 | C16 | N11 | 50.8° | 59.2° |
| C14 | C15 | C16 | C17 | 119.9° | 119.9° |
| C14 | C15 | C16 | H7 | 121.3° | 120.0° |
| C14 | C15 | C17 | H7 | 119.5° | 120.1° |
| C14 | C15 | C17 | O19 | 65.5° | 60.1° |
| C15 | C14 | C13 | H3 | 63.1° | 177.6° |
| C15 | C14 | C13 | H4 | 177.6° | 62.3° |
| C15 | C14 | H5 | H6 | 119.4° | 120.1° |
| C14 | C15 | C16 | H8 | 69.8° | 60.8° |
| C14 | C15 | C16 | H9 | 171.3° | 179.2° |
| N11 | C16 | C15 | H8 | 120.6° | 120.0° |
| N11 | C16 | C15 | H9 | 120.5° | 120.0° |
| N11 | C16 | C15 | C17 | 170.7° | 60.8° |
| C16 | N11 | C10 | C09 | 102.7° | 169.7° |
| C16 | N11 | C12 | H1 | 160.6° | 178.2° |
| C16 | N11 | C12 | H2 | 80.8° | 58.3° |
| N11 | C16 | C15 | H7 | 70.6° | 179.1° |
| N11 | C16 | H8 | H9 | 118.3° | 120.0° |
| C16 | N11 | C10 | H18 | 137.2° | 49.8° |
| C16 | N11 | C10 | H19 | 17.4° | 70.3° |
| C10 | N11 | C16 | C15 | 89.0° | 174.2° |
| N11 | C10 | C09 | C08 | 95.5° | 180.0° |
| N11 | C10 | C09 | H18 | 120.1° | 120.0° |
| N11 | C10 | C09 | H19 | 120.1° | 120.0° |
| C10 | N11 | C12 | H1 | 30.2° | 54.2° |
| C10 | N11 | C12 | H2 | 148.8° | 65.7° |
| C10 | N11 | C16 | H8 | 150.5° | 65.8° |
| C10 | N11 | C16 | H9 | 31.6° | 54.2° |
| N11 | C10 | C09 | H16 | 24.8° | 60.1° |
| N11 | C10 | C09 | H17 | 144.2° | 60.0° |
| N11 | C10 | H18 | H19 | 119.7° | 120.1° |
| C16 | C15 | C17 | H7 | 118.9° | 120.1° |
| C16 | C15 | C17 | O19 | 172.9° | 179.9° |
| C16 | C15 | C14 | H5 | 179.5° | 62.3° |
| C16 | C15 | C14 | H6 | 60.9° | 177.5° |
| C15 | C16 | H8 | H9 | 118.3° | 120.0° |
| C17 | C15 | C14 | H5 | 60.5° | 177.8° |
| C17 | C15 | C14 | H6 | 59.1° | 57.6° |
| C17 | C15 | C16 | H8 | 50.1° | 179.2° |
| C17 | C15 | C16 | H9 | 68.8° | 59.2° |
| C15 | C17 | O19 | H26 | 179.6° | 180.0° |
| O19 | C17 | C15 | H7 | 54.0° | 60.1° |
| C08 | C09 | C10 | H16 | 120.3° | 119.9° |
| C08 | C09 | C10 | H17 | 120.3° | 120.0° |
| C08 | C09 | H16 | H17 | 119.1° | 120.0° |
| C08 | C09 | C10 | H18 | 24.6° | 60.0° |
| C08 | C09 | C10 | H19 | 144.4° | 60.0° |
| C10 | C09 | C08 | H15 | 50.1° | 62.0° |
| C10 | C09 | H16 | H17 | 119.1° | 120.1° |
| C09 | C10 | H18 | H19 | 119.7° | 120.0° |
| H1 | C12 | C13 | H3 | 47.6° | 60.8° |
| H1 | C12 | C13 | H4 | 71.7° | 59.2° |
| H2 | C12 | C13 | H3 | 166.2° | 59.1° |
| H2 | C12 | C13 | H4 | 46.9° | 179.1° |
| H3 | C13 | C14 | H5 | 57.1° | 57.7° |
| H3 | C13 | C14 | H6 | 176.7° | 62.5° |
| H4 | C13 | C14 | H5 | 62.2° | 177.8° |
| H4 | C13 | C14 | H6 | 57.4° | 57.6° |
| H5 | C14 | C15 | H7 | 58.5° | 57.7° |
| H6 | C14 | C15 | H7 | 178.1° | 62.5° |
| H7 | C15 | C16 | H8 | 168.9° | 59.1° |
| H7 | C15 | C16 | H9 | 50.0° | 60.9° |
| H10 | C01 | H11 | H12 | 119.9° | 120.0° |
| H13 | C05 | C06 | H14 | 0.1° | 0.1° |
| H15 | C08 | C09 | H16 | 170.4° | 58.0° |
| H15 | C08 | C09 | H17 | 70.1° | 178.0° |
| H16 | C09 | C10 | H18 | 144.9° | 179.9° |
| H16 | C09 | C10 | H19 | 95.3° | 59.9° |
| H17 | C09 | C10 | H18 | 95.7° | 60.0° |
| H17 | C09 | C10 | H19 | 24.1° | 180.0° |
| H20 | C22 | C23 | H21 | 0.4° | 0.0° |
| H22 | C25 | H23 | H24 | 120.0° | 119.9° |
