TO6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| N13 | C12 | trip | 1.14Å | 1.13Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| C12 | C11 | sing | 1.43Å | 1.53Å | |
| C03 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| N15 | C14 | sing | 1.36Å | 1.34Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.37Å | Aromatic |
| O05 | C04 | sing | 1.36Å | 1.40Å | |
| C11 | C14 | sing | 1.47Å | 1.53Å | |
| C11 | C10 | doub | 1.37Å | 1.32Å | |
| C04 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.47Å | 1.54Å | |
| C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| N16 | C17 | doub | 1.31Å | 1.31Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.42Å | 1.38Å | Aromatic |
| C17 | N21 | sing | 1.40Å | 1.45Å | |
| C18 | C19 | sing | 1.43Å | 1.53Å | |
| C19 | N20 | trip | 1.14Å | 1.14Å | |
| 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 | |
| N21 | H9 | sing | 0.97Å | 1.00Å | |
| N21 | H10 | sing | 0.97Å | 1.00Å | |
| O05 | H11 | sing | 0.97Å | 0.95Å | |
| N15 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.2° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| N13 | C12 | C11 | 179.7° | 180.0° |
| O02 | C03 | C09 | 122.6° | 120.0° |
| O02 | C03 | C04 | 117.4° | 120.0° |
| C12 | C11 | C14 | 116.0° | 120.0° |
| C12 | C11 | C10 | 123.8° | 120.0° |
| C09 | C03 | C04 | 120.0° | 120.0° |
| C03 | C09 | C08 | 119.8° | 119.8° |
| C03 | C09 | H6 | 120.1° | 120.1° |
| C03 | C04 | O05 | 117.9° | 119.9° |
| C03 | C04 | C06 | 120.5° | 120.2° |
| C09 | C08 | C10 | 124.2° | 120.1° |
| C09 | C08 | C07 | 119.7° | 119.8° |
| C08 | C09 | H6 | 120.1° | 120.1° |
| C14 | N15 | N16 | 107.7° | 108.4° |
| N15 | C14 | C11 | 123.1° | 126.5° |
| N15 | C14 | C18 | 107.4° | 107.0° |
| C14 | N15 | H8 | 126.1° | 125.8° |
| N15 | N16 | C17 | 110.1° | 109.3° |
| N16 | N15 | H8 | 126.1° | 125.8° |
| O05 | C04 | C06 | 121.6° | 119.9° |
| C04 | O05 | H11 | 109.5° | 114.0° |
| C14 | C11 | C10 | 120.2° | 120.0° |
| C11 | C14 | C18 | 129.5° | 126.5° |
| C11 | C10 | C08 | 128.7° | 120.0° |
| C11 | C10 | H7 | 115.7° | 120.0° |
| C04 | C06 | C07 | 119.5° | 120.2° |
| C04 | C06 | H4 | 120.2° | 119.9° |
| C10 | C08 | C07 | 116.1° | 120.1° |
| C08 | C10 | H7 | 115.7° | 120.0° |
| C08 | C07 | C06 | 120.5° | 119.9° |
| C08 | C07 | H5 | 119.8° | 120.1° |
| C14 | C18 | C17 | 106.5° | 107.0° |
| C14 | C18 | C19 | 129.1° | 126.5° |
| N16 | C17 | C18 | 108.1° | 108.3° |
| N16 | C17 | N21 | 125.7° | 125.8° |
| C07 | C06 | H4 | 120.3° | 119.9° |
| C06 | C07 | H5 | 119.8° | 120.0° |
| C18 | C17 | N21 | 126.1° | 125.9° |
| C17 | C18 | C19 | 124.4° | 126.5° |
| C17 | N21 | H9 | 109.5° | 120.0° |
| C17 | N21 | H10 | 109.5° | 120.0° |
| C18 | C19 | N20 | 179.2° | 179.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H9 | N21 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C09 | 1.1° | 0.0° |
| C01 | O02 | C03 | C04 | 178.6° | 179.7° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N13 | C12 | C11 | C14 | 44.5° | 147.2° |
| N13 | C12 | C11 | C10 | 134.5° | 32.8° |
| O02 | C03 | C09 | C04 | 179.7° | 179.7° |
| O02 | C03 | C09 | C08 | 179.2° | 179.7° |
| O02 | C03 | C04 | O05 | 0.3° | 0.3° |
| O02 | C03 | C04 | C06 | 179.9° | 179.7° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | C09 | H6 | 0.8° | 0.3° |
| C12 | C11 | C14 | N15 | 2.1° | 105.4° |
| C12 | C11 | C14 | C10 | 179.0° | 180.0° |
| C12 | C11 | C10 | C08 | 3.2° | 6.8° |
| C12 | C11 | C14 | C18 | 176.2° | 75.0° |
| C12 | C11 | C10 | H7 | 176.8° | 173.2° |
| C03 | C09 | C08 | H6 | 180.0° | 180.0° |
| C09 | C03 | C04 | O05 | 180.0° | 180.0° |
| C09 | C03 | C04 | C06 | 0.2° | 0.0° |
| C03 | C09 | C08 | C10 | 177.8° | 180.0° |
| C03 | C09 | C08 | C07 | 0.8° | 0.0° |
| C04 | C03 | C09 | C08 | 0.4° | 0.0° |
| C03 | C04 | O05 | C06 | 179.7° | 180.0° |
| C03 | C04 | C06 | C07 | 0.5° | 0.0° |
| C03 | C04 | C06 | H4 | 179.5° | 179.9° |
| C04 | C03 | C09 | H6 | 179.6° | 180.0° |
| C03 | C04 | O05 | H11 | 180.0° | 90.0° |
| C09 | C08 | C10 | C11 | 0.4° | 150.1° |
| C09 | C08 | C10 | C07 | 177.1° | 179.9° |
| C09 | C08 | C07 | C06 | 0.5° | 0.1° |
| C09 | C08 | C07 | H5 | 179.5° | 180.0° |
| C09 | C08 | C10 | H7 | 179.6° | 30.0° |
| C14 | N15 | N16 | H8 | 180.0° | 180.0° |
| N15 | C14 | C11 | C18 | 178.4° | 179.6° |
| N15 | C14 | C11 | C10 | 176.9° | 74.7° |
| C14 | N15 | N16 | C17 | 0.3° | 0.2° |
| N15 | C14 | C18 | C17 | 0.7° | 0.3° |
| N15 | C14 | C18 | C19 | 179.7° | 179.8° |
| N16 | N15 | C14 | C11 | 179.3° | 180.0° |
| N16 | N15 | C14 | C18 | 0.6° | 0.3° |
| N15 | N16 | C17 | C18 | 0.2° | 0.0° |
| N15 | N16 | C17 | N21 | 179.8° | 179.8° |
| O05 | C04 | C06 | C07 | 179.7° | 180.0° |
| O05 | C04 | C06 | H4 | 0.2° | 0.1° |
| C14 | C11 | C10 | C08 | 177.9° | 173.2° |
| C11 | C14 | C18 | C17 | 179.3° | 180.0° |
| C11 | C14 | C18 | C19 | 1.1° | 0.1° |
| C14 | C11 | C10 | H7 | 2.1° | 6.8° |
| C11 | C14 | N15 | H8 | 0.7° | 0.0° |
| C11 | C10 | C08 | H7 | 180.0° | 180.0° |
| C11 | C10 | C08 | C07 | 176.7° | 30.0° |
| C10 | C11 | C14 | C18 | 4.7° | 105.0° |
| C04 | C06 | C07 | C08 | 0.2° | 0.1° |
| C04 | C06 | C07 | H4 | 180.0° | 179.9° |
| C04 | C06 | C07 | H5 | 179.9° | 180.0° |
| C06 | C04 | O05 | H11 | 0.3° | 90.0° |
| C10 | C08 | C07 | C06 | 177.7° | 180.0° |
| C10 | C08 | C07 | H5 | 2.3° | 0.0° |
| C10 | C08 | C09 | H6 | 2.2° | 0.1° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C08 | C07 | C06 | H4 | 179.9° | 180.0° |
| C07 | C08 | C09 | H6 | 179.2° | 180.0° |
| C07 | C08 | C10 | H7 | 3.3° | 150.0° |
| C14 | C18 | C17 | N16 | 0.5° | 0.2° |
| C14 | C18 | C17 | C19 | 179.7° | 179.9° |
| C14 | C18 | C17 | N21 | 179.8° | 180.0° |
| C14 | C18 | C19 | N20 | 169.7° | 73.8° |
| C18 | C14 | N15 | H8 | 179.4° | 179.7° |
| N16 | C17 | C18 | N21 | 179.6° | 179.8° |
| N16 | C17 | C18 | C19 | 179.8° | 179.9° |
| N16 | C17 | N21 | H9 | 0.0° | 179.8° |
| N16 | C17 | N21 | H10 | 120.0° | 0.2° |
| C17 | N16 | N15 | H8 | 179.7° | 179.8° |
| C17 | C18 | C19 | N20 | 9.9° | 106.3° |
| C18 | C17 | N21 | H9 | 179.6° | 0.0° |
| C18 | C17 | N21 | H10 | 60.4° | 180.0° |
| N21 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | N21 | H9 | H10 | 120.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 0.1° | 0.1° |
