TGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.63Å | |
| C1 | C7 | sing | 1.52Å | 1.66Å | |
| C1 | O6 | sing | 1.43Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.64Å | |
| C2 | N2 | sing | 1.47Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.52Å | 1.62Å | |
| C3 | O10 | sing | 1.45Å | 1.47Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.59Å | |
| C4 | O1 | sing | 1.41Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C8 | sing | 1.51Å | 1.56Å | |
| C5 | O2 | sing | 1.43Å | 1.42Å | |
| C5 | S1 | sing | 1.82Å | 1.86Å | |
| C6 | C7 | sing | 1.53Å | 1.58Å | |
| C6 | S1 | sing | 1.82Å | 1.85Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C9 | sing | 1.51Å | 1.54Å | |
| C7 | O1 | sing | 1.41Å | 1.50Å | |
| C8 | O3 | doub | 1.21Å | 1.41Å | |
| C8 | N1 | sing | 1.35Å | 1.43Å | |
| C9 | O4 | doub | 1.21Å | 1.36Å | |
| C9 | O5 | sing | 1.34Å | 1.35Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | O10 | sing | 1.34Å | 1.32Å | |
| C10 | O11 | doub | 1.21Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | P1 | sing | 1.61Å | 1.65Å | |
| O7 | P1 | sing | 1.61Å | 1.70Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | P1 | doub | 1.48Å | 1.67Å | |
| O9 | P1 | sing | 1.61Å | 1.54Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | HN21 | sing | 1.01Å | 1.02Å | |
| N2 | HN22 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 110.7° | 109.4° |
| C2 | C1 | O6 | 111.4° | 109.5° |
| C2 | C1 | H1 | 107.6° | 109.5° |
| C1 | C2 | C3 | 110.4° | 108.0° |
| C1 | C2 | N2 | 107.7° | 109.8° |
| C1 | C2 | H2 | 110.3° | 109.7° |
| C7 | C1 | O6 | 110.5° | 109.5° |
| C7 | C1 | H1 | 108.7° | 109.5° |
| C1 | C7 | C6 | 119.3° | 110.8° |
| C1 | C7 | C9 | 108.0° | 107.1° |
| C1 | C7 | O1 | 109.5° | 112.6° |
| O6 | C1 | H1 | 107.9° | 109.5° |
| C1 | O6 | P1 | 129.1° | 106.8° |
| C3 | C2 | N2 | 110.0° | 109.8° |
| C3 | C2 | H2 | 107.9° | 109.8° |
| C2 | C3 | C4 | 111.1° | 109.4° |
| C2 | C3 | O10 | 106.7° | 109.5° |
| C2 | C3 | H3 | 111.3° | 109.5° |
| N2 | C2 | H2 | 110.6° | 109.7° |
| C2 | N2 | HN21 | 107.7° | 106.7° |
| C2 | N2 | HN22 | 112.9° | 106.7° |
| C4 | C3 | O10 | 112.4° | 109.5° |
| C4 | C3 | H3 | 105.5° | 109.5° |
| C3 | C4 | C5 | 115.2° | 110.8° |
| C3 | C4 | O1 | 110.3° | 112.6° |
| C3 | C4 | H4 | 104.2° | 107.1° |
| O10 | C3 | H3 | 109.9° | 109.5° |
| C3 | O10 | C10 | 128.5° | 120.0° |
| C5 | C4 | O1 | 107.6° | 112.3° |
| C5 | C4 | H4 | 107.2° | 107.0° |
| C4 | C5 | C8 | 112.4° | 109.7° |
| C4 | C5 | O2 | 107.3° | 109.6° |
| C4 | C5 | S1 | 111.5° | 108.8° |
| O1 | C4 | H4 | 112.4° | 106.7° |
| C4 | O1 | C7 | 118.2° | 113.0° |
| C8 | C5 | O2 | 108.4° | 109.6° |
| C8 | C5 | S1 | 110.8° | 109.6° |
| C5 | C8 | O3 | 122.4° | 120.0° |
| C5 | C8 | N1 | 118.4° | 120.0° |
| O2 | C5 | S1 | 106.0° | 109.6° |
| C5 | O2 | HO2 | 107.2° | 106.8° |
| C5 | S1 | C6 | 100.6° | 98.7° |
| C7 | C6 | S1 | 111.5° | 108.8° |
| C7 | C6 | H61 | 111.5° | 109.6° |
| C7 | C6 | H62 | 111.4° | 109.5° |
| C6 | C7 | C9 | 107.2° | 107.1° |
| C6 | C7 | O1 | 105.6° | 112.4° |
| S1 | C6 | H61 | 111.4° | 109.6° |
| S1 | C6 | H62 | 111.5° | 109.6° |
| H61 | C6 | H62 | 98.9° | 109.7° |
| C9 | C7 | O1 | 106.6° | 106.6° |
| C7 | C9 | O4 | 120.7° | 120.0° |
| C7 | C9 | O5 | 120.5° | 120.0° |
| O3 | C8 | N1 | 119.2° | 120.0° |
| C8 | N1 | HN11 | 119.1° | 120.0° |
| C8 | N1 | HN12 | 118.4° | 120.0° |
| O4 | C9 | O5 | 118.8° | 120.0° |
| C9 | O5 | HO5 | 120.5° | 120.0° |
| C11 | C10 | O10 | 123.8° | 120.0° |
| C11 | C10 | O11 | 118.4° | 120.0° |
| C10 | C11 | H111 | 123.7° | 109.4° |
| C10 | C11 | H112 | 107.1° | 109.5° |
| C10 | C11 | H113 | 107.1° | 109.4° |
| O10 | C10 | O11 | 117.9° | 120.0° |
| H111 | C11 | H112 | 107.1° | 109.5° |
| H111 | C11 | H113 | 107.2° | 109.5° |
| H112 | C11 | H113 | 102.7° | 109.5° |
| O6 | P1 | O7 | 109.3° | 109.5° |
| O6 | P1 | O8 | 112.0° | 109.5° |
| O6 | P1 | O9 | 120.3° | 109.5° |
| P1 | O7 | HO7 | 109.4° | 106.8° |
| O7 | P1 | O8 | 104.9° | 109.4° |
| O7 | P1 | O9 | 104.6° | 109.5° |
| O8 | P1 | O9 | 104.5° | 109.4° |
| P1 | O9 | HO9 | 120.2° | 106.8° |
| HN11 | N1 | HN12 | 122.5° | 120.0° |
| HN21 | N2 | HN22 | 112.9° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | O6 | 123.8° | 120.0° |
| C2 | C1 | C7 | H1 | 118.0° | 120.0° |
| C2 | C1 | O6 | H1 | 117.9° | 120.0° |
| C1 | C2 | C3 | N2 | 118.7° | 119.7° |
| C1 | C2 | C3 | H2 | 120.5° | 119.6° |
| C1 | C2 | N2 | H2 | 120.5° | 120.7° |
| C1 | C2 | C3 | C4 | 53.9° | 55.9° |
| C1 | C2 | C3 | O10 | 176.7° | 64.0° |
| C1 | C2 | C3 | H3 | 63.4° | 175.9° |
| C2 | C1 | C7 | C6 | 121.7° | 69.9° |
| C2 | C1 | C7 | C9 | 115.7° | 173.7° |
| C2 | C1 | C7 | O1 | 0.0° | 56.9° |
| C2 | C1 | O6 | P1 | 163.3° | 108.8° |
| C1 | C2 | N2 | HN21 | 180.0° | 178.6° |
| C1 | C2 | N2 | HN22 | 54.7° | 67.6° |
| C7 | C1 | O6 | H1 | 118.7° | 120.1° |
| C7 | C1 | C2 | C3 | 51.9° | 56.0° |
| C7 | C1 | C2 | N2 | 68.3° | 175.7° |
| C7 | C1 | C2 | H2 | 171.0° | 63.6° |
| C1 | C7 | O1 | C4 | 57.7° | 57.0° |
| C1 | C7 | C6 | C9 | 123.0° | 116.4° |
| C1 | C7 | C6 | O1 | 123.6° | 126.8° |
| C1 | C7 | C6 | S1 | 62.0° | 64.2° |
| C1 | C7 | C6 | H61 | 172.8° | 175.9° |
| C1 | C7 | C6 | H62 | 63.3° | 55.6° |
| C1 | C7 | C9 | O1 | 117.6° | 120.7° |
| C1 | C7 | C9 | O4 | 58.5° | 30.8° |
| C1 | C7 | C9 | O5 | 121.0° | 149.2° |
| C7 | C1 | O6 | P1 | 73.3° | 131.3° |
| O6 | C1 | C2 | C3 | 71.5° | 176.0° |
| O6 | C1 | C2 | N2 | 168.4° | 64.3° |
| O6 | C1 | C2 | H2 | 47.7° | 56.4° |
| O6 | C1 | C7 | C6 | 2.1° | 50.1° |
| O6 | C1 | C7 | C9 | 120.5° | 66.4° |
| O6 | C1 | C7 | O1 | 123.8° | 176.8° |
| C1 | O6 | P1 | O7 | 153.6° | 65.8° |
| C1 | O6 | P1 | O8 | 37.7° | 54.2° |
| C1 | O6 | P1 | O9 | 85.5° | 174.1° |
| H1 | C1 | C2 | C3 | 170.5° | 64.0° |
| H1 | C1 | C2 | N2 | 50.4° | 55.7° |
| H1 | C1 | C2 | H2 | 70.4° | 176.4° |
| H1 | C1 | C7 | C6 | 120.3° | 170.1° |
| H1 | C1 | C7 | C9 | 2.3° | 53.7° |
| H1 | C1 | C7 | O1 | 118.0° | 63.1° |
| H1 | C1 | O6 | P1 | 45.4° | 11.2° |
| C3 | C2 | N2 | H2 | 119.2° | 120.7° |
| C2 | C3 | C4 | O10 | 119.5° | 119.9° |
| C2 | C3 | C4 | H3 | 120.7° | 120.0° |
| C2 | C3 | O10 | H3 | 120.8° | 120.1° |
| C2 | C3 | C4 | C5 | 125.2° | 70.0° |
| C2 | C3 | C4 | O1 | 3.2° | 56.7° |
| C2 | C3 | C4 | H4 | 117.7° | 173.7° |
| C2 | C3 | O10 | C10 | 135.6° | 90.1° |
| C3 | C2 | N2 | HN21 | 59.7° | 60.0° |
| C3 | C2 | N2 | HN22 | 65.6° | 173.8° |
| N2 | C2 | C3 | C4 | 64.8° | 175.6° |
| N2 | C2 | C3 | O10 | 58.0° | 55.7° |
| N2 | C2 | C3 | H3 | 178.0° | 64.4° |
| C2 | N2 | HN21 | HN22 | 125.3° | 113.8° |
| H2 | C2 | C3 | C4 | 174.4° | 63.7° |
| H2 | C2 | C3 | O10 | 62.7° | 176.4° |
| H2 | C2 | C3 | H3 | 57.2° | 56.3° |
| H2 | C2 | N2 | HN21 | 59.4° | 60.7° |
| H2 | C2 | N2 | HN22 | 175.3° | 53.1° |
| C4 | C3 | O10 | H3 | 117.2° | 120.0° |
| C3 | C4 | C5 | O1 | 123.5° | 126.9° |
| C3 | C4 | C5 | H4 | 115.4° | 116.4° |
| C3 | C4 | O1 | H4 | 115.8° | 117.2° |
| C3 | C4 | C5 | C8 | 58.6° | 55.7° |
| C3 | C4 | C5 | O2 | 177.8° | 176.0° |
| C3 | C4 | C5 | S1 | 66.5° | 64.2° |
| C3 | C4 | O1 | C7 | 56.3° | 57.0° |
| C4 | C3 | O10 | C10 | 102.4° | 150.1° |
| O10 | C3 | C4 | C5 | 115.3° | 170.1° |
| O10 | C3 | C4 | O1 | 122.6° | 63.2° |
| O10 | C3 | C4 | H4 | 1.8° | 53.7° |
| C3 | O10 | C10 | C11 | 91.6° | 180.0° |
| C3 | O10 | C10 | O11 | 87.9° | 0.0° |
| H3 | C3 | C4 | C5 | 4.5° | 50.0° |
| H3 | C3 | C4 | O1 | 117.6° | 176.8° |
| H3 | C3 | C4 | H4 | 121.6° | 66.3° |
| H3 | C3 | O10 | C10 | 14.8° | 30.0° |
| C5 | C4 | O1 | H4 | 117.7° | 117.0° |
| C4 | C5 | C8 | O2 | 118.5° | 120.3° |
| C4 | C5 | C8 | S1 | 125.5° | 119.4° |
| C4 | C5 | O2 | S1 | 119.3° | 119.3° |
| C4 | C5 | S1 | C6 | 50.3° | 52.3° |
| C5 | C4 | O1 | C7 | 70.2° | 68.9° |
| C4 | C5 | C8 | O3 | 91.9° | 124.6° |
| C4 | C5 | C8 | N1 | 87.5° | 55.4° |
| C4 | C5 | O2 | HO2 | 180.0° | 179.4° |
| O1 | C4 | C5 | C8 | 177.8° | 177.5° |
| O1 | C4 | C5 | O2 | 58.7° | 57.2° |
| O1 | C4 | C5 | S1 | 57.0° | 62.7° |
| C4 | O1 | C7 | C6 | 71.9° | 68.9° |
| C4 | O1 | C7 | C9 | 174.3° | 174.1° |
| H4 | C4 | C5 | C8 | 56.8° | 60.7° |
| H4 | C4 | C5 | O2 | 62.4° | 59.6° |
| H4 | C4 | C5 | S1 | 178.1° | 179.5° |
| H4 | C4 | O1 | C7 | 172.1° | 174.1° |
| C8 | C5 | O2 | S1 | 119.0° | 120.3° |
| C8 | C5 | S1 | C6 | 176.3° | 172.2° |
| C5 | C8 | O3 | N1 | 179.3° | 180.0° |
| C8 | C5 | O2 | HO2 | 58.3° | 60.3° |
| C5 | C8 | N1 | HN11 | 0.6° | 5.2° |
| C5 | C8 | N1 | HN12 | 180.0° | 174.8° |
| O2 | C5 | S1 | C6 | 66.2° | 67.6° |
| O2 | C5 | C8 | O3 | 149.7° | 115.0° |
| O2 | C5 | C8 | N1 | 31.0° | 65.0° |
| C5 | S1 | C6 | C7 | 53.0° | 52.2° |
| C5 | S1 | C6 | H61 | 72.3° | 67.6° |
| C5 | S1 | C6 | H62 | 178.2° | 172.0° |
| S1 | C5 | C8 | O3 | 33.7° | 5.3° |
| S1 | C5 | C8 | N1 | 147.0° | 174.7° |
| S1 | C5 | O2 | HO2 | 60.7° | 60.0° |
| C7 | C6 | S1 | H61 | 125.3° | 119.8° |
| C7 | C6 | S1 | H62 | 125.2° | 119.8° |
| C7 | C6 | H61 | H62 | 117.3° | 120.3° |
| C6 | C7 | C9 | O1 | 112.7° | 120.5° |
| C6 | C7 | C9 | O4 | 71.2° | 88.0° |
| C6 | C7 | C9 | O5 | 109.3° | 91.9° |
| S1 | C6 | H61 | H62 | 117.4° | 120.4° |
| S1 | C6 | C7 | C9 | 175.0° | 179.3° |
| S1 | C6 | C7 | O1 | 61.6° | 62.6° |
| H61 | C6 | C7 | C9 | 49.8° | 59.5° |
| H61 | C6 | C7 | O1 | 63.6° | 57.2° |
| H62 | C6 | C7 | C9 | 59.7° | 60.8° |
| H62 | C6 | C7 | O1 | 173.1° | 177.6° |
| C7 | C9 | O4 | O5 | 179.4° | 179.9° |
| C7 | C9 | O5 | HO5 | 179.9° | 180.0° |
| O1 | C7 | C9 | O4 | 176.0° | 151.5° |
| O1 | C7 | C9 | O5 | 3.4° | 28.5° |
| O3 | C8 | N1 | HN11 | 180.0° | 174.8° |
| O3 | C8 | N1 | HN12 | 0.6° | 5.2° |
| C8 | N1 | HN11 | HN12 | 179.4° | 180.0° |
| O4 | C9 | O5 | HO5 | 0.5° | 0.1° |
| C11 | C10 | O10 | O11 | 179.5° | 180.0° |
| C10 | C11 | H111 | H112 | 125.2° | 120.0° |
| C10 | C11 | H111 | H113 | 125.2° | 120.0° |
| C10 | C11 | H112 | H113 | 112.7° | 119.9° |
| O10 | C10 | C11 | H111 | 180.0° | 180.0° |
| O10 | C10 | C11 | H112 | 54.8° | 60.0° |
| O10 | C10 | C11 | H113 | 54.8° | 60.0° |
| O11 | C10 | C11 | H111 | 0.6° | 0.0° |
| O11 | C10 | C11 | H112 | 125.8° | 120.0° |
| O11 | C10 | C11 | H113 | 124.7° | 120.0° |
| H111 | C11 | H112 | H113 | 112.7° | 120.1° |
| O6 | P1 | O7 | O8 | 120.3° | 120.0° |
| O6 | P1 | O7 | O9 | 130.0° | 120.0° |
| O6 | P1 | O7 | HO7 | 180.0° | 60.0° |
| O6 | P1 | O8 | O9 | 131.7° | 120.0° |
| O6 | P1 | O9 | HO9 | 180.0° | 180.0° |
| O7 | P1 | O8 | O9 | 109.8° | 120.0° |
| O7 | P1 | O9 | HO9 | 56.7° | 59.9° |
| HO7 | O7 | P1 | O8 | 59.7° | 180.0° |
| HO7 | O7 | P1 | O9 | 50.0° | 60.0° |
| O8 | P1 | O9 | HO9 | 53.3° | 60.0° |
