TT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | trip | 1.14Å | 1.13Å | |
| C02 | C03 | sing | 1.43Å | 1.53Å | |
| C16 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| N13 | C12 | sing | 1.39Å | 1.45Å | |
| N11 | C12 | doub | 1.30Å | 1.39Å | Aromatic |
| N11 | C09 | sing | 1.32Å | 1.45Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C15 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | S14 | sing | 1.71Å | 1.64Å | Aromatic |
| C09 | C08 | doub | 1.33Å | 1.42Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C08 | S14 | sing | 1.76Å | 1.62Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N13 | H10 | sing | 0.97Å | 1.00Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 179.7° | 180.0° |
| C02 | C03 | C16 | 119.7° | 120.1° |
| C02 | C03 | C04 | 120.5° | 120.2° |
| C03 | C16 | C15 | 119.8° | 119.8° |
| C16 | C03 | C04 | 119.7° | 119.7° |
| C03 | C16 | H9 | 120.1° | 120.1° |
| C16 | C15 | C06 | 120.8° | 120.2° |
| C16 | C15 | H4 | 119.6° | 119.8° |
| C15 | C16 | H9 | 120.1° | 120.1° |
| C03 | C04 | C05 | 120.1° | 119.9° |
| C03 | C04 | H5 | 119.9° | 120.1° |
| N13 | C12 | N11 | 120.0° | 124.9° |
| N13 | C12 | S14 | 128.3° | 124.9° |
| C12 | N13 | H10 | 109.5° | 120.0° |
| C12 | N13 | H11 | 109.5° | 120.0° |
| C12 | N11 | C09 | 110.7° | 116.9° |
| N11 | C12 | S14 | 111.7° | 110.1° |
| N11 | C09 | C10 | 124.2° | 122.7° |
| N11 | C09 | C08 | 109.9° | 114.6° |
| C10 | C09 | C08 | 126.0° | 122.7° |
| C09 | C10 | H1 | 109.5° | 109.5° |
| C09 | C10 | H2 | 109.5° | 109.5° |
| C09 | C10 | H3 | 109.5° | 109.5° |
| C15 | C06 | C05 | 119.0° | 120.3° |
| C15 | C06 | C07 | 121.0° | 119.8° |
| C06 | C15 | H4 | 119.6° | 120.0° |
| C12 | S14 | C08 | 96.1° | 90.4° |
| C09 | C08 | S14 | 111.6° | 108.1° |
| C09 | C08 | C07 | 121.7° | 125.9° |
| C04 | C05 | C06 | 120.6° | 120.1° |
| C05 | C04 | H5 | 119.9° | 120.0° |
| C04 | C05 | H6 | 119.7° | 119.9° |
| C05 | C06 | C07 | 120.0° | 119.8° |
| C06 | C05 | H6 | 119.7° | 120.0° |
| C06 | C07 | C08 | 110.4° | 109.5° |
| C06 | C07 | H7 | 109.3° | 109.4° |
| C06 | C07 | H8 | 109.2° | 109.4° |
| S14 | C08 | C07 | 126.6° | 126.0° |
| C08 | C07 | H7 | 109.2° | 109.6° |
| C08 | C07 | H8 | 109.3° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.4° | 109.4° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H10 | N13 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C16 | 1.5° | 175.7° |
| N01 | C02 | C03 | C04 | 178.8° | 4.4° |
| C02 | C03 | C16 | C04 | 179.7° | 179.9° |
| C02 | C03 | C16 | C15 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 179.9° | 179.7° |
| C02 | C03 | C04 | H5 | 0.2° | 0.1° |
| C02 | C03 | C16 | H9 | 0.1° | 0.1° |
| C03 | C16 | C15 | H9 | 180.0° | 179.9° |
| C03 | C16 | C15 | C06 | 0.4° | 0.1° |
| C16 | C03 | C04 | C05 | 0.5° | 0.2° |
| C03 | C16 | C15 | H4 | 179.6° | 179.7° |
| C16 | C03 | C04 | H5 | 179.5° | 180.0° |
| C15 | C16 | C03 | C04 | 0.5° | 0.1° |
| C16 | C15 | C06 | H4 | 180.0° | 179.8° |
| C16 | C15 | C06 | C05 | 0.3° | 0.2° |
| C16 | C15 | C06 | C07 | 179.9° | 179.8° |
| C03 | C04 | C05 | H5 | 180.0° | 179.8° |
| C03 | C04 | C05 | C06 | 0.4° | 0.5° |
| C03 | C04 | C05 | H6 | 179.6° | 179.9° |
| C04 | C03 | C16 | H9 | 179.6° | 180.0° |
| N13 | C12 | N11 | S14 | 179.5° | 179.9° |
| N13 | C12 | N11 | C09 | 179.2° | 179.9° |
| N13 | C12 | S14 | C08 | 179.6° | 179.9° |
| C12 | N13 | H10 | H11 | 120.0° | 179.9° |
| C12 | N11 | C09 | C10 | 179.6° | 179.9° |
| C12 | N11 | C09 | C08 | 0.7° | 0.0° |
| N11 | C12 | S14 | C08 | 0.2° | 0.0° |
| N11 | C12 | N13 | H10 | 0.0° | 180.0° |
| N11 | C12 | N13 | H11 | 120.0° | 0.1° |
| N11 | C09 | C10 | C08 | 178.7° | 179.9° |
| C09 | N11 | C12 | S14 | 0.3° | 0.0° |
| N11 | C09 | C08 | S14 | 0.9° | 0.0° |
| N11 | C09 | C08 | C07 | 179.9° | 179.7° |
| N11 | C09 | C10 | H1 | 0.0° | 90.0° |
| N11 | C09 | C10 | H2 | 120.0° | 29.9° |
| N11 | C09 | C10 | H3 | 120.0° | 149.9° |
| C10 | C09 | C08 | S14 | 179.7° | 179.9° |
| C10 | C09 | C08 | C07 | 1.2° | 0.4° |
| C09 | C10 | H1 | H2 | 120.0° | 120.0° |
| C09 | C10 | H1 | H3 | 120.0° | 120.1° |
| C09 | C10 | H2 | H3 | 120.0° | 120.0° |
| C15 | C06 | C05 | C04 | 0.3° | 0.5° |
| C15 | C06 | C05 | C07 | 179.8° | 179.9° |
| C15 | C06 | C07 | C08 | 79.5° | 89.9° |
| C15 | C06 | C05 | H6 | 179.7° | 180.0° |
| C15 | C06 | C07 | H7 | 40.7° | 150.0° |
| C15 | C06 | C07 | H8 | 160.4° | 30.0° |
| C06 | C15 | C16 | H9 | 179.7° | 180.0° |
| C12 | S14 | C08 | C09 | 0.6° | 0.0° |
| C12 | S14 | C08 | C07 | 179.6° | 179.7° |
| S14 | C12 | N13 | H10 | 179.4° | 0.1° |
| S14 | C12 | N13 | H11 | 59.4° | 180.0° |
| C09 | C08 | C07 | C06 | 86.4° | 90.3° |
| C09 | C08 | S14 | C07 | 179.0° | 179.7° |
| C08 | C09 | C10 | H1 | 178.7° | 90.1° |
| C08 | C09 | C10 | H2 | 58.7° | 150.0° |
| C08 | C09 | C10 | H3 | 61.3° | 30.0° |
| C09 | C08 | C07 | H7 | 33.8° | 29.7° |
| C09 | C08 | C07 | H8 | 153.5° | 149.7° |
| C04 | C05 | C06 | H6 | 180.0° | 179.5° |
| C04 | C05 | C06 | C07 | 179.9° | 179.5° |
| C05 | C06 | C07 | C08 | 100.7° | 90.0° |
| C05 | C06 | C15 | H4 | 179.7° | 180.0° |
| C06 | C05 | C04 | H5 | 179.5° | 179.7° |
| C05 | C06 | C07 | H7 | 139.1° | 30.1° |
| C05 | C06 | C07 | H8 | 19.4° | 150.0° |
| C06 | C07 | C08 | S14 | 94.7° | 90.0° |
| C06 | C07 | C08 | H7 | 120.2° | 120.0° |
| C06 | C07 | C08 | H8 | 120.1° | 120.0° |
| C07 | C06 | C15 | H4 | 0.1° | 0.1° |
| C07 | C06 | C05 | H6 | 0.1° | 0.0° |
| C06 | C07 | H7 | H8 | 119.5° | 119.9° |
| S14 | C08 | C07 | H7 | 145.1° | 150.0° |
| S14 | C08 | C07 | H8 | 25.4° | 29.9° |
| C08 | C07 | H7 | H8 | 119.6° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C15 | C16 | H9 | 0.3° | 0.2° |
| H5 | C04 | C05 | H6 | 0.4° | 0.3° |
