TNO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | doub | 1.22Å | 1.18Å | |
| C13 | N15 | sing | 1.34Å | 1.53Å | |
| C13 | S12 | sing | 1.77Å | 1.68Å | |
| N15 | C16 | sing | 1.32Å | 1.63Å | |
| S12 | C11 | sing | 1.78Å | 1.65Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C16 | C11 | sing | 1.47Å | 1.56Å | |
| C16 | O17 | doub | 1.22Å | 1.19Å | |
| C11 | C10 | doub | 1.36Å | 1.32Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| C09 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C08 | sing | 1.47Å | 1.51Å | |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.39Å | |
| C04 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| O05 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | N15 | 120.5° | 126.5° |
| O14 | C13 | S12 | 129.9° | 126.6° |
| N15 | C13 | S12 | 109.6° | 106.9° |
| C13 | N15 | C16 | 109.0° | 119.5° |
| C13 | N15 | H9 | 125.5° | 120.3° |
| C13 | S12 | C11 | 103.6° | 94.6° |
| N15 | C16 | C11 | 108.2° | 114.9° |
| N15 | C16 | O17 | 124.9° | 122.6° |
| C16 | N15 | H9 | 125.5° | 120.2° |
| S12 | C11 | C16 | 109.6° | 104.1° |
| S12 | C11 | C10 | 133.7° | 128.0° |
| C01 | O02 | C03 | 116.5° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.4° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| C11 | C16 | O17 | 126.9° | 122.5° |
| C16 | C11 | C10 | 116.7° | 128.0° |
| C11 | C10 | C08 | 129.8° | 120.0° |
| C11 | C10 | H7 | 115.1° | 120.0° |
| O02 | C03 | C09 | 121.2° | 120.0° |
| O02 | C03 | C04 | 119.1° | 120.0° |
| C03 | C09 | C08 | 118.2° | 119.9° |
| C09 | C03 | C04 | 119.7° | 120.0° |
| C03 | C09 | H6 | 120.9° | 120.1° |
| C09 | C08 | C10 | 122.7° | 120.1° |
| C09 | C08 | C07 | 121.7° | 119.8° |
| C08 | C09 | H6 | 120.9° | 120.1° |
| C10 | C08 | C07 | 115.6° | 120.1° |
| C08 | C10 | H7 | 115.1° | 120.0° |
| C03 | C04 | O05 | 119.3° | 119.9° |
| C03 | C04 | C06 | 122.1° | 120.3° |
| C08 | C07 | C06 | 120.1° | 120.0° |
| C08 | C07 | H5 | 120.0° | 120.0° |
| O05 | C04 | C06 | 118.7° | 119.9° |
| C04 | O05 | H10 | 109.5° | 114.0° |
| C04 | C06 | C07 | 118.2° | 120.1° |
| C04 | C06 | H4 | 120.9° | 120.0° |
| C07 | C06 | H4 | 120.9° | 119.9° |
| C06 | C07 | H5 | 120.0° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | N15 | S12 | 179.4° | 179.7° |
| O14 | C13 | N15 | C16 | 179.7° | 180.0° |
| O14 | C13 | S12 | C11 | 179.8° | 179.9° |
| O14 | C13 | N15 | H9 | 0.3° | 0.3° |
| C13 | N15 | C16 | H9 | 180.0° | 179.7° |
| N15 | C13 | S12 | C11 | 0.5° | 0.3° |
| C13 | N15 | C16 | C11 | 0.1° | 0.0° |
| C13 | N15 | C16 | O17 | 179.7° | 180.0° |
| S12 | C13 | N15 | C16 | 0.4° | 0.2° |
| C13 | S12 | C11 | C16 | 0.4° | 0.3° |
| C13 | S12 | C11 | C10 | 179.6° | 179.9° |
| S12 | C13 | N15 | H9 | 179.7° | 180.0° |
| N15 | C16 | C11 | S12 | 0.2° | 0.3° |
| N15 | C16 | C11 | O17 | 179.6° | 179.9° |
| N15 | C16 | C11 | C10 | 179.8° | 180.0° |
| S12 | C11 | C16 | C10 | 180.0° | 179.8° |
| S12 | C11 | C16 | O17 | 179.4° | 179.8° |
| S12 | C11 | C10 | C08 | 4.7° | 7.8° |
| S12 | C11 | C10 | H7 | 175.3° | 172.3° |
| C01 | O02 | C03 | C09 | 0.9° | 0.3° |
| C01 | O02 | C03 | C04 | 179.0° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 119.9° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C16 | C11 | C10 | C08 | 175.3° | 172.5° |
| C16 | C11 | C10 | H7 | 4.7° | 7.4° |
| C11 | C16 | N15 | H9 | 179.9° | 179.7° |
| O17 | C16 | C11 | C10 | 0.6° | 0.0° |
| O17 | C16 | N15 | H9 | 0.3° | 0.2° |
| C11 | C10 | C08 | C09 | 11.5° | 21.2° |
| C11 | C10 | C08 | H7 | 180.0° | 179.9° |
| C11 | C10 | C08 | C07 | 168.8° | 158.8° |
| O02 | C03 | C09 | C04 | 179.9° | 179.7° |
| O02 | C03 | C09 | C08 | 179.8° | 179.8° |
| O02 | C03 | C04 | O05 | 0.1° | 0.3° |
| O02 | C03 | C04 | C06 | 179.8° | 179.7° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C09 | H6 | 0.2° | 0.3° |
| C03 | C09 | C08 | H6 | 180.0° | 179.9° |
| C03 | C09 | C08 | C10 | 179.5° | 179.9° |
| C03 | C09 | C08 | C07 | 0.2° | 0.1° |
| C09 | C03 | C04 | O05 | 179.8° | 180.0° |
| C09 | C03 | C04 | C06 | 0.1° | 0.0° |
| C09 | C08 | C10 | C07 | 179.7° | 180.0° |
| C08 | C09 | C03 | C04 | 0.1° | 0.1° |
| C09 | C08 | C07 | C06 | 0.6° | 0.0° |
| C09 | C08 | C07 | H5 | 179.4° | 180.0° |
| C09 | C08 | C10 | H7 | 168.5° | 158.8° |
| C10 | C08 | C07 | C06 | 179.2° | 180.0° |
| C10 | C08 | C07 | H5 | 0.9° | 0.0° |
| C10 | C08 | C09 | H6 | 0.5° | 0.0° |
| C03 | C04 | O05 | C06 | 179.7° | 180.0° |
| C03 | C04 | C06 | C07 | 0.3° | 0.1° |
| C03 | C04 | C06 | H4 | 179.7° | 180.0° |
| C04 | C03 | C09 | H6 | 179.9° | 180.0° |
| C03 | C04 | O05 | H10 | 180.0° | 90.0° |
| C08 | C07 | C06 | C04 | 0.6° | 0.1° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C08 | C07 | C06 | H4 | 179.4° | 180.0° |
| C07 | C08 | C09 | H6 | 179.8° | 180.0° |
| C07 | C08 | C10 | H7 | 11.2° | 21.3° |
| O05 | C04 | C06 | C07 | 179.5° | 179.9° |
| O05 | C04 | C06 | H4 | 0.5° | 0.0° |
| C04 | C06 | C07 | H4 | 180.0° | 179.9° |
| C04 | C06 | C07 | H5 | 179.4° | 179.9° |
| C06 | C04 | O05 | H10 | 0.3° | 90.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C06 | C07 | H5 | 0.6° | 0.0° |
