TG4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C18 | N03 | sing | 1.47Å | 1.42Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C04 | N03 | sing | 1.47Å | 1.49Å | |
| C04 | C01 | sing | 1.51Å | 1.51Å | |
| N14 | C01 | sing | 1.35Å | 1.46Å | |
| N14 | C13 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C07 | sing | 1.51Å | 1.54Å | |
| C01 | O02 | doub | 1.21Å | 1.23Å | |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.34Å | Aromatic |
| C06 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | S05 | sing | 1.76Å | 1.78Å | |
| N17 | S05 | sing | 1.66Å | 1.61Å | |
| O16 | S05 | doub | 1.42Å | 1.45Å | |
| S05 | O15 | doub | 1.42Å | 1.45Å | |
| N03 | H1 | sing | 1.01Å | 1.00Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| N14 | H13 | sing | 0.97Å | 1.00Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | N03 | 110.4° | 109.5° |
| C18 | C19 | C20 | 109.8° | 109.4° |
| C19 | C18 | H16 | 109.3° | 109.5° |
| C19 | C18 | H17 | 109.2° | 109.4° |
| C18 | C19 | H18 | 109.4° | 109.5° |
| C18 | C19 | H19 | 109.4° | 109.5° |
| C18 | N03 | C04 | 109.2° | 111.0° |
| C18 | N03 | H1 | 109.5° | 111.0° |
| N03 | C18 | H16 | 109.2° | 109.5° |
| N03 | C18 | H17 | 109.3° | 109.5° |
| C19 | C20 | C21 | 109.7° | 109.4° |
| C20 | C19 | H18 | 109.4° | 109.5° |
| C20 | C19 | H19 | 109.4° | 109.5° |
| C19 | C20 | H20 | 109.4° | 109.4° |
| C19 | C20 | H21 | 109.4° | 109.5° |
| C21 | C20 | H20 | 109.4° | 109.5° |
| C21 | C20 | H21 | 109.4° | 109.5° |
| C20 | C21 | H22 | 109.5° | 109.5° |
| C20 | C21 | H23 | 109.4° | 109.5° |
| C20 | C21 | H24 | 109.5° | 109.5° |
| N03 | C04 | C01 | 111.5° | 109.5° |
| C04 | N03 | H1 | 109.5° | 111.1° |
| N03 | C04 | H3 | 109.0° | 109.4° |
| N03 | C04 | H4 | 109.0° | 109.5° |
| C04 | C01 | N14 | 117.9° | 120.0° |
| C04 | C01 | O02 | 122.2° | 120.0° |
| C01 | C04 | H3 | 109.0° | 109.4° |
| C01 | C04 | H4 | 109.0° | 109.5° |
| C01 | N14 | C13 | 120.5° | 120.0° |
| N14 | C01 | O02 | 120.0° | 120.0° |
| C01 | N14 | H13 | 119.7° | 120.0° |
| N14 | C13 | C12 | 104.8° | 109.5° |
| N14 | C13 | H11 | 110.6° | 109.5° |
| N14 | C13 | H12 | 110.6° | 109.5° |
| C13 | N14 | H13 | 119.8° | 119.9° |
| C13 | C12 | C07 | 111.2° | 109.5° |
| C13 | C12 | H9 | 109.0° | 109.5° |
| C13 | C12 | H10 | 109.0° | 109.5° |
| C12 | C13 | H11 | 110.6° | 109.5° |
| C12 | C13 | H12 | 110.6° | 109.4° |
| C12 | C07 | C08 | 119.6° | 120.0° |
| C12 | C07 | C06 | 120.3° | 120.0° |
| C07 | C12 | H9 | 109.0° | 109.5° |
| C07 | C12 | H10 | 109.0° | 109.4° |
| C08 | C07 | C06 | 120.1° | 120.0° |
| C07 | C08 | C09 | 120.3° | 120.0° |
| C07 | C08 | H6 | 119.8° | 120.0° |
| C07 | C06 | C11 | 119.6° | 120.0° |
| C07 | C06 | H5 | 120.2° | 120.0° |
| C08 | C09 | C10 | 120.2° | 120.0° |
| C09 | C08 | H6 | 119.9° | 120.0° |
| C08 | C09 | H7 | 119.9° | 120.0° |
| C06 | C11 | C10 | 120.2° | 120.0° |
| C11 | C06 | H5 | 120.2° | 120.0° |
| C06 | C11 | H8 | 119.9° | 120.0° |
| C09 | C10 | C11 | 119.7° | 120.0° |
| C09 | C10 | S05 | 119.8° | 120.0° |
| C10 | C09 | H7 | 119.9° | 120.0° |
| C11 | C10 | S05 | 120.5° | 120.0° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| C10 | S05 | N17 | 108.1° | 107.2° |
| C10 | S05 | O16 | 106.6° | 106.4° |
| C10 | S05 | O15 | 106.2° | 106.4° |
| N17 | S05 | O16 | 110.5° | 106.4° |
| N17 | S05 | O15 | 110.3° | 106.4° |
| S05 | N17 | H14 | 109.5° | 120.0° |
| S05 | N17 | H15 | 109.5° | 120.0° |
| O16 | S05 | O15 | 114.8° | 123.2° |
| H3 | C04 | H4 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H14 | N17 | H15 | 109.5° | 119.9° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
| H22 | C21 | H23 | 109.5° | 109.5° |
| H22 | C21 | H24 | 109.5° | 109.4° |
| H23 | C21 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | N03 | H16 | 120.2° | 120.0° |
| C19 | C18 | N03 | H17 | 120.1° | 119.9° |
| C18 | C19 | C20 | H18 | 120.1° | 120.0° |
| C18 | C19 | C20 | H19 | 120.1° | 120.0° |
| C18 | C19 | C20 | C21 | 169.9° | 180.0° |
| C19 | C18 | N03 | C04 | 177.0° | 180.0° |
| C19 | C18 | N03 | H1 | 57.0° | 56.0° |
| C19 | C18 | H16 | H17 | 119.6° | 120.0° |
| C18 | C19 | H18 | H19 | 119.9° | 120.0° |
| C18 | C19 | C20 | H20 | 49.9° | 60.0° |
| C18 | C19 | C20 | H21 | 70.1° | 60.0° |
| N03 | C18 | C19 | C20 | 117.1° | 180.0° |
| C18 | N03 | C04 | H1 | 119.9° | 124.0° |
| C18 | N03 | C04 | C01 | 171.7° | 180.0° |
| C18 | N03 | C04 | H3 | 51.4° | 60.0° |
| C18 | N03 | C04 | H4 | 68.0° | 60.0° |
| N03 | C18 | H16 | H17 | 119.6° | 120.0° |
| N03 | C18 | C19 | H18 | 3.0° | 60.0° |
| N03 | C18 | C19 | H19 | 122.8° | 60.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H21 | 120.0° | 120.0° |
| C20 | C19 | C18 | H16 | 3.1° | 60.0° |
| C20 | C19 | C18 | H17 | 122.8° | 60.0° |
| C20 | C19 | H18 | H19 | 119.9° | 120.0° |
| C19 | C20 | H20 | H21 | 119.9° | 120.0° |
| C19 | C20 | C21 | H22 | 180.0° | 60.0° |
| C19 | C20 | C21 | H23 | 60.0° | 60.0° |
| C19 | C20 | C21 | H24 | 60.0° | 180.0° |
| C21 | C20 | C19 | H18 | 70.0° | 60.0° |
| C21 | C20 | C19 | H19 | 49.9° | 60.0° |
| C21 | C20 | H20 | H21 | 119.9° | 120.0° |
| C20 | C21 | H22 | H23 | 120.0° | 120.0° |
| C20 | C21 | H22 | H24 | 120.0° | 120.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.0° |
| N03 | C04 | C01 | H3 | 120.3° | 120.0° |
| N03 | C04 | C01 | H4 | 120.3° | 120.0° |
| N03 | C04 | C01 | N14 | 148.6° | 179.7° |
| N03 | C04 | C01 | O02 | 31.3° | 0.1° |
| N03 | C04 | H3 | H4 | 119.0° | 120.0° |
| C04 | N03 | C18 | H16 | 62.9° | 60.0° |
| C04 | N03 | C18 | H17 | 56.8° | 60.0° |
| C04 | C01 | N14 | O02 | 179.9° | 179.8° |
| C04 | C01 | N14 | C13 | 179.7° | 179.7° |
| C01 | C04 | N03 | H1 | 68.4° | 56.0° |
| C01 | C04 | H3 | H4 | 119.1° | 120.0° |
| C04 | C01 | N14 | H13 | 0.3° | 0.2° |
| C01 | N14 | C13 | H13 | 180.0° | 180.0° |
| C01 | N14 | C13 | C12 | 171.3° | 180.0° |
| N14 | C01 | C04 | H3 | 28.2° | 59.8° |
| N14 | C01 | C04 | H4 | 91.1° | 60.2° |
| C01 | N14 | C13 | H11 | 52.0° | 60.0° |
| C01 | N14 | C13 | H12 | 69.4° | 60.0° |
| N14 | C13 | C12 | H11 | 119.3° | 120.1° |
| N14 | C13 | C12 | H12 | 119.3° | 120.0° |
| N14 | C13 | C12 | C07 | 177.3° | 180.0° |
| C13 | N14 | C01 | O02 | 0.4° | 0.1° |
| N14 | C13 | C12 | H9 | 62.4° | 60.0° |
| N14 | C13 | C12 | H10 | 57.0° | 60.0° |
| N14 | C13 | H11 | H12 | 122.1° | 120.0° |
| C13 | C12 | C07 | H9 | 120.3° | 120.0° |
| C13 | C12 | C07 | H10 | 120.3° | 120.0° |
| C13 | C12 | C07 | C08 | 105.1° | 90.0° |
| C13 | C12 | C07 | C06 | 76.2° | 90.0° |
| C13 | C12 | H9 | H10 | 119.2° | 120.0° |
| C12 | C13 | H11 | H12 | 122.2° | 119.9° |
| C12 | C13 | N14 | H13 | 8.7° | 0.0° |
| C12 | C07 | C08 | C06 | 178.6° | 179.9° |
| C12 | C07 | C08 | C09 | 178.3° | 179.9° |
| C12 | C07 | C06 | C11 | 178.5° | 180.0° |
| C12 | C07 | C06 | H5 | 1.4° | 0.4° |
| C12 | C07 | C08 | H6 | 1.7° | 0.1° |
| C07 | C12 | H9 | H10 | 119.2° | 119.9° |
| C07 | C12 | C13 | H11 | 58.1° | 59.9° |
| C07 | C12 | C13 | H12 | 63.4° | 60.0° |
| O02 | C01 | C04 | H3 | 151.7° | 120.0° |
| O02 | C01 | C04 | H4 | 89.0° | 120.0° |
| O02 | C01 | N14 | H13 | 179.6° | 180.0° |
| C07 | C08 | C09 | H6 | 180.0° | 179.9° |
| C08 | C07 | C06 | C11 | 0.1° | 0.1° |
| C07 | C08 | C09 | C10 | 0.6° | 0.1° |
| C08 | C07 | C06 | H5 | 179.9° | 179.7° |
| C07 | C08 | C09 | H7 | 179.4° | 179.9° |
| C08 | C07 | C12 | H9 | 15.1° | 150.0° |
| C08 | C07 | C12 | H10 | 134.6° | 30.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.0° |
| C07 | C06 | C11 | H5 | 180.0° | 179.6° |
| C07 | C06 | C11 | C10 | 0.1° | 0.1° |
| C06 | C07 | C08 | H6 | 179.7° | 179.9° |
| C07 | C06 | C11 | H8 | 179.9° | 179.7° |
| C06 | C07 | C12 | H9 | 163.5° | 30.1° |
| C06 | C07 | C12 | H10 | 44.0° | 150.0° |
| C08 | C09 | C10 | H7 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.6° | 0.1° |
| C08 | C09 | C10 | S05 | 179.6° | 180.0° |
| C06 | C11 | C10 | C09 | 0.4° | 0.0° |
| C06 | C11 | C10 | H8 | 180.0° | 179.8° |
| C06 | C11 | C10 | S05 | 179.8° | 179.9° |
| C09 | C10 | C11 | S05 | 179.8° | 179.9° |
| C09 | C10 | S05 | N17 | 133.7° | 90.1° |
| C09 | C10 | S05 | O16 | 14.8° | 23.5° |
| C09 | C10 | S05 | O15 | 108.0° | 156.4° |
| C10 | C09 | C08 | H6 | 179.4° | 180.0° |
| C09 | C10 | C11 | H8 | 179.6° | 179.8° |
| C11 | C10 | S05 | N17 | 46.1° | 90.0° |
| C11 | C10 | S05 | O16 | 165.0° | 156.4° |
| C11 | C10 | S05 | O15 | 72.2° | 23.5° |
| C10 | C11 | C06 | H5 | 179.9° | 179.7° |
| C11 | C10 | C09 | H7 | 179.4° | 179.9° |
| C10 | S05 | N17 | O16 | 116.3° | 113.6° |
| C10 | S05 | N17 | O15 | 115.7° | 113.5° |
| C10 | S05 | O16 | O15 | 117.2° | 122.9° |
| S05 | C10 | C09 | H7 | 0.4° | 0.0° |
| S05 | C10 | C11 | H8 | 0.2° | 0.3° |
| C10 | S05 | N17 | H14 | 180.0° | 90.1° |
| C10 | S05 | N17 | H15 | 60.0° | 90.0° |
| N17 | S05 | O16 | O15 | 125.5° | 123.0° |
| S05 | N17 | H14 | H15 | 120.0° | 179.9° |
| O16 | S05 | N17 | H14 | 63.7° | 23.5° |
| O16 | S05 | N17 | H15 | 56.3° | 156.4° |
| O15 | S05 | N17 | H14 | 64.3° | 156.4° |
| O15 | S05 | N17 | H15 | 175.6° | 23.5° |
| H1 | N03 | C04 | H3 | 171.3° | 64.0° |
| H1 | N03 | C04 | H4 | 52.0° | 176.1° |
| H1 | N03 | C18 | H16 | 177.2° | 64.0° |
| H1 | N03 | C18 | H17 | 63.1° | 176.0° |
| H5 | C06 | C11 | H8 | 0.1° | 0.1° |
| H6 | C08 | C09 | H7 | 0.6° | 0.1° |
| H9 | C12 | C13 | H11 | 178.3° | 179.9° |
| H9 | C12 | C13 | H12 | 56.8° | 60.0° |
| H10 | C12 | C13 | H11 | 62.2° | 60.1° |
| H10 | C12 | C13 | H12 | 176.3° | 180.0° |
| H11 | C13 | N14 | H13 | 128.0° | 120.0° |
| H12 | C13 | N14 | H13 | 110.6° | 120.0° |
| H16 | C18 | C19 | H18 | 123.1° | 180.0° |
| H16 | C18 | C19 | H19 | 117.0° | 60.0° |
| H17 | C18 | C19 | H18 | 117.2° | 60.0° |
| H17 | C18 | C19 | H19 | 2.7° | 180.0° |
| H18 | C19 | C20 | H20 | 170.0° | 180.0° |
| H18 | C19 | C20 | H21 | 50.0° | 60.0° |
| H19 | C19 | C20 | H20 | 70.1° | 60.0° |
| H19 | C19 | C20 | H21 | 169.9° | 180.0° |
| H20 | C20 | C21 | H22 | 60.0° | 180.0° |
| H20 | C20 | C21 | H23 | 180.0° | 60.0° |
| H20 | C20 | C21 | H24 | 60.1° | 60.0° |
| H21 | C20 | C21 | H22 | 60.0° | 60.0° |
| H21 | C20 | C21 | H23 | 60.0° | 180.0° |
| H21 | C20 | C21 | H24 | 180.0° | 60.0° |
| H22 | C21 | H23 | H24 | 120.0° | 120.0° |
