TG5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | N10 | sing | 1.47Å | 1.44Å | |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| O09 | C08 | doub | 1.21Å | 1.22Å | |
| C11 | C08 | sing | 1.51Å | 1.54Å | |
| C08 | N07 | sing | 1.35Å | 1.44Å | |
| N07 | C02 | sing | 1.40Å | 1.42Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | S12 | sing | 1.76Å | 1.78Å | |
| N15 | S12 | sing | 1.66Å | 1.63Å | |
| O13 | S12 | doub | 1.42Å | 1.43Å | |
| S12 | O14 | doub | 1.42Å | 1.44Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| N07 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 1.01Å | 1.00Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C19 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 109.4° | 109.4° |
| C19 | C18 | H16 | 109.5° | 109.5° |
| C19 | C18 | H17 | 109.5° | 109.4° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.4° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C17 | C16 | 109.7° | 109.4° |
| C18 | C17 | H14 | 109.4° | 109.5° |
| C18 | C17 | H15 | 109.4° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C17 | C16 | N10 | 108.8° | 109.5° |
| C17 | C16 | H12 | 109.6° | 109.4° |
| C17 | C16 | H13 | 109.6° | 109.5° |
| C16 | C17 | H14 | 109.4° | 109.4° |
| C16 | C17 | H15 | 109.4° | 109.4° |
| C16 | N10 | C11 | 108.8° | 111.0° |
| C16 | N10 | H6 | 109.7° | 111.0° |
| N10 | C16 | H12 | 109.7° | 109.5° |
| N10 | C16 | H13 | 109.6° | 109.5° |
| N10 | C11 | C08 | 109.8° | 109.5° |
| C11 | N10 | H6 | 109.7° | 111.0° |
| N10 | C11 | H8 | 109.4° | 109.5° |
| N10 | C11 | H9 | 109.4° | 109.5° |
| O09 | C08 | C11 | 117.3° | 120.0° |
| O09 | C08 | N07 | 117.7° | 120.0° |
| C11 | C08 | N07 | 125.0° | 120.0° |
| C08 | C11 | H8 | 109.4° | 109.4° |
| C08 | C11 | H9 | 109.4° | 109.4° |
| C08 | N07 | C02 | 130.5° | 120.0° |
| C08 | N07 | H5 | 114.8° | 120.0° |
| N07 | C02 | C03 | 123.9° | 120.0° |
| N07 | C02 | C01 | 117.1° | 120.1° |
| C02 | N07 | H5 | 114.7° | 119.9° |
| C03 | C02 | C01 | 119.0° | 119.9° |
| C02 | C03 | C04 | 121.5° | 119.9° |
| C02 | C03 | H2 | 119.2° | 120.1° |
| C02 | C01 | C06 | 120.0° | 119.9° |
| C02 | C01 | H1 | 120.0° | 120.0° |
| C03 | C04 | C05 | 118.9° | 120.0° |
| C04 | C03 | H2 | 119.2° | 120.0° |
| C03 | C04 | H3 | 120.6° | 120.0° |
| C01 | C06 | C05 | 120.2° | 120.1° |
| C06 | C01 | H1 | 120.0° | 120.1° |
| C01 | C06 | H4 | 119.9° | 120.0° |
| C04 | C05 | C06 | 120.3° | 120.1° |
| C04 | C05 | S12 | 119.3° | 119.9° |
| C05 | C04 | H3 | 120.6° | 119.9° |
| C06 | C05 | S12 | 120.3° | 119.9° |
| C05 | C06 | H4 | 119.9° | 120.0° |
| C05 | S12 | N15 | 106.4° | 107.2° |
| C05 | S12 | O13 | 108.2° | 106.4° |
| C05 | S12 | O14 | 108.9° | 106.4° |
| N15 | S12 | O13 | 112.4° | 106.4° |
| N15 | S12 | O14 | 112.1° | 106.4° |
| S12 | N15 | H10 | 109.5° | 120.0° |
| S12 | N15 | H11 | 109.5° | 120.0° |
| O13 | S12 | O14 | 108.7° | 123.2° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | N15 | H11 | 109.5° | 120.0° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.4° |
| H18 | C19 | H19 | 109.4° | 109.5° |
| H18 | C19 | H20 | 109.4° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H16 | 120.0° | 120.0° |
| C19 | C18 | C17 | H17 | 120.0° | 120.0° |
| C19 | C18 | C17 | C16 | 156.3° | 180.0° |
| C19 | C18 | C17 | H14 | 83.7° | 60.0° |
| C19 | C18 | C17 | H15 | 36.2° | 60.1° |
| C19 | C18 | H16 | H17 | 120.0° | 120.0° |
| C18 | C19 | H18 | H19 | 120.0° | 120.0° |
| C18 | C19 | H18 | H20 | 120.0° | 120.1° |
| C18 | C19 | H19 | H20 | 120.0° | 120.0° |
| C18 | C17 | C16 | H14 | 120.0° | 120.0° |
| C18 | C17 | C16 | H15 | 120.0° | 120.0° |
| C18 | C17 | C16 | N10 | 173.9° | 180.0° |
| C18 | C17 | C16 | H12 | 66.2° | 60.0° |
| C18 | C17 | C16 | H13 | 54.0° | 60.0° |
| C18 | C17 | H14 | H15 | 119.9° | 120.1° |
| C17 | C18 | H16 | H17 | 120.0° | 120.1° |
| C17 | C18 | C19 | H18 | 180.0° | 60.0° |
| C17 | C18 | C19 | H19 | 60.0° | 60.0° |
| C17 | C18 | C19 | H20 | 60.0° | 180.0° |
| C17 | C16 | N10 | H12 | 119.9° | 120.0° |
| C17 | C16 | N10 | H13 | 119.9° | 120.0° |
| C17 | C16 | N10 | C11 | 177.3° | 180.0° |
| C17 | C16 | N10 | H6 | 57.4° | 56.0° |
| C17 | C16 | H12 | H13 | 120.3° | 120.0° |
| C16 | C17 | H14 | H15 | 119.9° | 120.0° |
| C16 | C17 | C18 | H16 | 36.3° | 60.0° |
| C16 | C17 | C18 | H17 | 83.7° | 60.0° |
| C16 | N10 | C11 | H6 | 119.9° | 124.0° |
| C16 | N10 | C11 | C08 | 139.0° | 180.0° |
| C16 | N10 | C11 | H8 | 101.0° | 60.1° |
| C16 | N10 | C11 | H9 | 18.9° | 60.0° |
| N10 | C16 | H12 | H13 | 120.3° | 120.0° |
| N10 | C16 | C17 | H14 | 53.8° | 60.0° |
| N10 | C16 | C17 | H15 | 66.1° | 60.0° |
| N10 | C11 | C08 | O09 | 19.8° | 0.0° |
| N10 | C11 | C08 | H8 | 120.1° | 120.0° |
| N10 | C11 | C08 | H9 | 120.0° | 120.0° |
| N10 | C11 | C08 | N07 | 159.3° | 180.0° |
| N10 | C11 | H8 | H9 | 119.8° | 120.0° |
| C11 | N10 | C16 | H12 | 62.8° | 60.0° |
| C11 | N10 | C16 | H13 | 57.5° | 60.0° |
| O09 | C08 | C11 | N07 | 179.1° | 180.0° |
| O09 | C08 | N07 | C02 | 179.7° | 5.3° |
| O09 | C08 | N07 | H5 | 0.3° | 174.7° |
| O09 | C08 | C11 | H8 | 100.3° | 120.0° |
| O09 | C08 | C11 | H9 | 139.8° | 120.0° |
| C11 | C08 | N07 | C02 | 0.7° | 174.7° |
| C11 | C08 | N07 | H5 | 179.3° | 5.3° |
| C08 | C11 | N10 | H6 | 19.0° | 56.1° |
| C08 | C11 | H8 | H9 | 119.8° | 120.0° |
| C08 | N07 | C02 | H5 | 180.0° | 180.0° |
| C08 | N07 | C02 | C03 | 0.5° | 33.3° |
| C08 | N07 | C02 | C01 | 179.6° | 146.7° |
| N07 | C08 | C11 | H8 | 80.6° | 60.0° |
| N07 | C08 | C11 | H9 | 39.3° | 60.0° |
| N07 | C02 | C03 | C01 | 179.9° | 179.9° |
| N07 | C02 | C03 | C04 | 179.7° | 180.0° |
| N07 | C02 | C01 | C06 | 179.9° | 179.9° |
| N07 | C02 | C01 | H1 | 0.1° | 0.3° |
| N07 | C02 | C03 | H2 | 0.3° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.0° |
| C02 | C03 | C04 | C05 | 1.0° | 0.1° |
| C03 | C02 | C01 | H1 | 179.8° | 179.8° |
| C02 | C03 | C04 | H3 | 179.1° | 180.0° |
| C03 | C02 | N07 | H5 | 179.5° | 146.7° |
| C01 | C02 | C03 | C04 | 0.4° | 0.1° |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.6° | 0.0° |
| C01 | C02 | C03 | H2 | 179.6° | 180.0° |
| C02 | C01 | C06 | H4 | 179.5° | 179.7° |
| C01 | C02 | N07 | H5 | 0.4° | 33.3° |
| C03 | C04 | C05 | H3 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.3° | 0.0° |
| C03 | C04 | C05 | S12 | 179.9° | 179.9° |
| C01 | C06 | C05 | C04 | 1.2° | 0.0° |
| C01 | C06 | C05 | H4 | 180.0° | 179.7° |
| C01 | C06 | C05 | S12 | 179.7° | 180.0° |
| C04 | C05 | C06 | S12 | 178.5° | 180.0° |
| C04 | C05 | S12 | N15 | 128.8° | 90.0° |
| C04 | C05 | S12 | O13 | 7.8° | 156.5° |
| C04 | C05 | S12 | O14 | 110.3° | 23.6° |
| C05 | C04 | C03 | H2 | 179.0° | 179.9° |
| C04 | C05 | C06 | H4 | 178.9° | 179.7° |
| C06 | C05 | S12 | N15 | 49.8° | 90.0° |
| C06 | C05 | S12 | O13 | 170.8° | 23.5° |
| C06 | C05 | S12 | O14 | 71.2° | 156.4° |
| C05 | C06 | C01 | H1 | 179.5° | 179.8° |
| C06 | C05 | C04 | H3 | 178.7° | 180.0° |
| C05 | S12 | N15 | O13 | 118.3° | 113.6° |
| C05 | S12 | N15 | O14 | 118.9° | 113.5° |
| C05 | S12 | O13 | O14 | 118.2° | 123.0° |
| S12 | C05 | C04 | H3 | 0.1° | 0.0° |
| S12 | C05 | C06 | H4 | 0.3° | 0.3° |
| C05 | S12 | N15 | H10 | 180.0° | 150.0° |
| C05 | S12 | N15 | H11 | 60.0° | 30.0° |
| N15 | S12 | O13 | O14 | 124.6° | 122.9° |
| S12 | N15 | H10 | H11 | 120.0° | 180.0° |
| O13 | S12 | N15 | H10 | 61.7° | 36.5° |
| O13 | S12 | N15 | H11 | 58.3° | 143.5° |
| O14 | S12 | N15 | H10 | 61.1° | 96.5° |
| O14 | S12 | N15 | H11 | 178.9° | 83.6° |
| H1 | C01 | C06 | H4 | 0.5° | 0.1° |
| H2 | C03 | C04 | H3 | 0.9° | 0.0° |
| H6 | N10 | C11 | H8 | 139.1° | 63.9° |
| H6 | N10 | C11 | H9 | 101.0° | 176.0° |
| H6 | N10 | C16 | H12 | 177.3° | 64.0° |
| H6 | N10 | C16 | H13 | 62.5° | 176.0° |
| H12 | C16 | C17 | H14 | 173.7° | 180.0° |
| H12 | C16 | C17 | H15 | 53.8° | 60.0° |
| H13 | C16 | C17 | H14 | 66.1° | 60.0° |
| H13 | C16 | C17 | H15 | 174.0° | 180.0° |
| H14 | C17 | C18 | H16 | 156.3° | 180.0° |
| H14 | C17 | C18 | H17 | 36.3° | 60.0° |
| H15 | C17 | C18 | H16 | 83.8° | 59.9° |
| H15 | C17 | C18 | H17 | 156.2° | 179.9° |
| H16 | C18 | C19 | H18 | 60.0° | 180.0° |
| H16 | C18 | C19 | H19 | 60.0° | 60.0° |
| H16 | C18 | C19 | H20 | 180.0° | 59.9° |
| H17 | C18 | C19 | H18 | 60.0° | 60.0° |
| H17 | C18 | C19 | H19 | 180.0° | 180.0° |
| H17 | C18 | C19 | H20 | 60.0° | 60.0° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
