TAH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.55Å | |
| C14 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| O16 | C15 | doub | 1.22Å | 1.18Å | |
| C15 | N17 | sing | 1.35Å | 1.47Å | |
| C10 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | O08 | sing | 1.36Å | 1.42Å | |
| N17 | N18 | sing | 1.37Å | 1.43Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.45Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.45Å | Aromatic |
| O08 | C07 | sing | 1.43Å | 1.40Å | |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.57Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| N18 | H13 | sing | 1.01Å | 1.00Å | |
| N18 | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.4° | 120.3° |
| C12 | C13 | C14 | 120.5° | 119.9° |
| C12 | C13 | H2 | 119.7° | 120.1° |
| C13 | C12 | H11 | 119.8° | 119.8° |
| C12 | C11 | C10 | 119.1° | 120.4° |
| C12 | C11 | H10 | 120.4° | 119.8° |
| C11 | C12 | H11 | 119.8° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C13 | C14 | C09 | 119.6° | 119.6° |
| C14 | C13 | H2 | 119.8° | 120.0° |
| C11 | C10 | C09 | 120.9° | 120.1° |
| C11 | C10 | H1 | 119.5° | 120.0° |
| C10 | C11 | H10 | 120.4° | 119.8° |
| C15 | C14 | C09 | 120.5° | 120.2° |
| C14 | C15 | O16 | 119.9° | 120.0° |
| C14 | C15 | N17 | 120.2° | 119.9° |
| C14 | C09 | C10 | 119.6° | 119.7° |
| C14 | C09 | O08 | 119.5° | 120.1° |
| O16 | C15 | N17 | 119.9° | 120.1° |
| C15 | N17 | N18 | 120.6° | 119.9° |
| C15 | N17 | H12 | 119.7° | 120.1° |
| C10 | C09 | O08 | 120.9° | 120.1° |
| C09 | C10 | H1 | 119.5° | 120.0° |
| C09 | O08 | C07 | 115.0° | 117.0° |
| N18 | N17 | H12 | 119.7° | 120.0° |
| N17 | N18 | H13 | 109.5° | 111.0° |
| N17 | N18 | H14 | 109.5° | 111.0° |
| C05 | C06 | C01 | 119.4° | 120.0° |
| C06 | C05 | C04 | 120.2° | 120.0° |
| C06 | C05 | H6 | 119.9° | 120.0° |
| C05 | C06 | H7 | 120.3° | 120.0° |
| C06 | C01 | C02 | 120.3° | 120.0° |
| C06 | C01 | H3 | 119.8° | 120.0° |
| C01 | C06 | H7 | 120.3° | 120.0° |
| C05 | C04 | C07 | 119.3° | 120.0° |
| C05 | C04 | C03 | 120.5° | 120.0° |
| C04 | C05 | H6 | 119.9° | 120.0° |
| O08 | C07 | C04 | 108.2° | 109.5° |
| O08 | C07 | H8 | 109.8° | 109.4° |
| O08 | C07 | H9 | 109.8° | 109.5° |
| C01 | C02 | C03 | 120.1° | 120.0° |
| C02 | C01 | H3 | 119.9° | 120.0° |
| C01 | C02 | H4 | 119.9° | 120.0° |
| C07 | C04 | C03 | 120.3° | 120.0° |
| C04 | C07 | H8 | 109.8° | 109.5° |
| C04 | C07 | H9 | 109.8° | 109.5° |
| C04 | C03 | C02 | 119.5° | 120.0° |
| C04 | C03 | H5 | 120.2° | 120.0° |
| C03 | C02 | H4 | 119.9° | 120.0° |
| C02 | C03 | H5 | 120.2° | 120.0° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H13 | N18 | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H11 | 180.0° | 179.7° |
| C12 | C13 | C14 | H2 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C14 | C09 | 0.3° | 0.6° |
| C13 | C12 | C11 | H10 | 179.6° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C12 | C11 | C10 | H1 | 179.9° | 179.8° |
| C11 | C12 | C13 | H2 | 179.5° | 179.8° |
| C13 | C14 | C15 | C09 | 179.4° | 179.4° |
| C13 | C14 | C15 | O16 | 37.5° | 180.0° |
| C13 | C14 | C15 | N17 | 141.5° | 0.1° |
| C13 | C14 | C09 | C10 | 0.1° | 0.5° |
| C13 | C14 | C09 | O08 | 179.6° | 179.5° |
| C14 | C13 | C12 | H11 | 179.5° | 180.0° |
| C11 | C10 | C09 | C14 | 0.0° | 0.2° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | O08 | 179.7° | 179.8° |
| C10 | C11 | C12 | H11 | 179.6° | 179.7° |
| C14 | C15 | O16 | N17 | 179.1° | 179.9° |
| C15 | C14 | C09 | C10 | 179.5° | 180.0° |
| C15 | C14 | C09 | O08 | 0.2° | 0.0° |
| C14 | C15 | N17 | N18 | 179.4° | 180.0° |
| C15 | C14 | C13 | H2 | 0.2° | 0.1° |
| C14 | C15 | N17 | H12 | 0.6° | 0.1° |
| C09 | C14 | C15 | O16 | 143.0° | 0.6° |
| C09 | C14 | C15 | N17 | 37.9° | 179.5° |
| C14 | C09 | C10 | O08 | 179.7° | 180.0° |
| C14 | C09 | O08 | C07 | 154.8° | 180.0° |
| C14 | C09 | C10 | H1 | 180.0° | 180.0° |
| C09 | C14 | C13 | H2 | 179.7° | 179.5° |
| O16 | C15 | N17 | N18 | 0.3° | 0.1° |
| O16 | C15 | N17 | H12 | 179.7° | 180.0° |
| C15 | N17 | N18 | H12 | 180.0° | 180.0° |
| C15 | N17 | N18 | H13 | 180.0° | 180.0° |
| C15 | N17 | N18 | H14 | 60.0° | 56.1° |
| C10 | C09 | O08 | C07 | 25.4° | 0.0° |
| C09 | C10 | C11 | H10 | 179.8° | 180.0° |
| C09 | O08 | C07 | C04 | 87.4° | 180.0° |
| O08 | C09 | C10 | H1 | 0.3° | 0.0° |
| C09 | O08 | C07 | H8 | 152.8° | 60.0° |
| C09 | O08 | C07 | H9 | 32.4° | 60.0° |
| N17 | N18 | H13 | H14 | 120.0° | 123.9° |
| C05 | C06 | C01 | H7 | 180.0° | 179.5° |
| C06 | C05 | C04 | H6 | 180.0° | 179.7° |
| C05 | C06 | C01 | C02 | 0.4° | 0.5° |
| C06 | C05 | C04 | C07 | 179.2° | 179.7° |
| C06 | C05 | C04 | C03 | 0.6° | 0.3° |
| C05 | C06 | C01 | H3 | 179.6° | 179.7° |
| C01 | C06 | C05 | C04 | 0.1° | 0.5° |
| C06 | C01 | C02 | H3 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.1° | 0.2° |
| C06 | C01 | C02 | H4 | 179.9° | 179.7° |
| C01 | C06 | C05 | H6 | 180.0° | 179.8° |
| C05 | C04 | C07 | O08 | 25.5° | 90.0° |
| C05 | C04 | C07 | C03 | 178.6° | 179.9° |
| C05 | C04 | C03 | C02 | 0.9° | 0.1° |
| C05 | C04 | C03 | H5 | 179.1° | 180.0° |
| C04 | C05 | C06 | H7 | 179.9° | 179.9° |
| C05 | C04 | C07 | H8 | 94.3° | 29.9° |
| C05 | C04 | C07 | H9 | 145.3° | 149.9° |
| O08 | C07 | C04 | H8 | 119.8° | 120.0° |
| O08 | C07 | C04 | H9 | 119.8° | 120.0° |
| O08 | C07 | C04 | C03 | 153.1° | 90.0° |
| O08 | C07 | H8 | H9 | 120.6° | 120.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C01 | C02 | C03 | H4 | 180.0° | 179.9° |
| C01 | C02 | C03 | H5 | 179.5° | 180.0° |
| C02 | C01 | C06 | H7 | 179.6° | 180.0° |
| C07 | C04 | C03 | C02 | 179.5° | 180.0° |
| C07 | C04 | C03 | H5 | 0.5° | 0.0° |
| C07 | C04 | C05 | H6 | 0.8° | 0.1° |
| C04 | C07 | H8 | H9 | 120.6° | 120.0° |
| C04 | C03 | C02 | H5 | 180.0° | 180.0° |
| C04 | C03 | C02 | H4 | 179.4° | 179.9° |
| C03 | C04 | C05 | H6 | 179.4° | 180.0° |
| C03 | C04 | C07 | H8 | 87.1° | 150.0° |
| C03 | C04 | C07 | H9 | 33.3° | 30.0° |
| C03 | C02 | C01 | H3 | 179.9° | 180.0° |
| H1 | C10 | C11 | H10 | 0.1° | 0.2° |
| H2 | C13 | C12 | H11 | 0.5° | 0.1° |
| H3 | C01 | C02 | H4 | 0.1° | 0.1° |
| H3 | C01 | C06 | H7 | 0.4° | 0.2° |
| H4 | C02 | C03 | H5 | 0.5° | 0.0° |
| H6 | C05 | C06 | H7 | 0.1° | 0.3° |
| H10 | C11 | C12 | H11 | 0.4° | 0.2° |
| H12 | N17 | N18 | H13 | 0.0° | 0.0° |
| H12 | N17 | N18 | H14 | 120.0° | 123.9° |
