TEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| O07 | C04 | sing | 1.36Å | 1.40Å | |
| O07 | C08 | sing | 1.43Å | 1.41Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| O10 | C09 | doub | 1.21Å | 1.20Å | |
| O16 | C15 | doub | 1.21Å | 1.19Å | |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C09 | N11 | sing | 1.35Å | 1.47Å | |
| C15 | N14 | sing | 1.33Å | 1.51Å | |
| C15 | C17 | sing | 1.50Å | 1.58Å | |
| C12 | N11 | sing | 1.47Å | 1.41Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| N11 | C17 | sing | 1.47Å | 1.40Å | |
| N14 | C13 | sing | 1.46Å | 1.51Å | |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 120.2° | 119.9° |
| C03 | C02 | C01 | 119.3° | 120.0° |
| C03 | C02 | H6 | 120.4° | 120.0° |
| C02 | C03 | H7 | 119.9° | 120.0° |
| C03 | C04 | O07 | 120.5° | 120.0° |
| C03 | C04 | C05 | 120.4° | 119.9° |
| C04 | C03 | H7 | 119.9° | 120.1° |
| C02 | C01 | C06 | 120.5° | 120.2° |
| C02 | C01 | H5 | 119.7° | 119.9° |
| C01 | C02 | H6 | 120.3° | 120.0° |
| C04 | O07 | C08 | 111.7° | 117.0° |
| O07 | C04 | C05 | 119.2° | 120.0° |
| O07 | C08 | C09 | 110.1° | 109.5° |
| O07 | C08 | H10 | 109.3° | 109.5° |
| O07 | C08 | H11 | 109.3° | 109.5° |
| C04 | C05 | C06 | 119.4° | 119.9° |
| C04 | C05 | H8 | 120.3° | 120.1° |
| O10 | C09 | C08 | 121.8° | 120.0° |
| O10 | C09 | N11 | 121.6° | 120.0° |
| O16 | C15 | N14 | 123.0° | 118.5° |
| O16 | C15 | C17 | 122.5° | 118.5° |
| C01 | C06 | C05 | 120.1° | 120.0° |
| C06 | C01 | H5 | 119.8° | 120.0° |
| C01 | C06 | H9 | 119.9° | 120.0° |
| C08 | C09 | N11 | 116.6° | 120.0° |
| C09 | C08 | H10 | 109.3° | 109.5° |
| C09 | C08 | H11 | 109.3° | 109.4° |
| C09 | N11 | C12 | 123.6° | 121.4° |
| C09 | N11 | C17 | 120.2° | 121.4° |
| N14 | C15 | C17 | 114.5° | 123.0° |
| C15 | N14 | C13 | 109.9° | 124.6° |
| C15 | N14 | H14 | 125.1° | 117.7° |
| C15 | C17 | N11 | 115.8° | 108.9° |
| C15 | C17 | H3 | 107.9° | 109.5° |
| C15 | C17 | H4 | 107.8° | 109.6° |
| N11 | C12 | C13 | 114.5° | 108.2° |
| C12 | N11 | C17 | 116.2° | 117.2° |
| N11 | C12 | H12 | 108.2° | 109.7° |
| N11 | C12 | H13 | 108.2° | 109.8° |
| C12 | C13 | N14 | 111.6° | 110.7° |
| C12 | C13 | H1 | 108.9° | 109.2° |
| C12 | C13 | H2 | 108.9° | 109.2° |
| C13 | C12 | H12 | 108.2° | 109.7° |
| C13 | C12 | H13 | 108.2° | 109.8° |
| N11 | C17 | H3 | 107.9° | 109.6° |
| N11 | C17 | H4 | 107.9° | 109.7° |
| N14 | C13 | H1 | 109.0° | 109.2° |
| N14 | C13 | H2 | 108.9° | 109.2° |
| C13 | N14 | H14 | 125.0° | 117.7° |
| C06 | C05 | H8 | 120.3° | 120.0° |
| C05 | C06 | H9 | 119.9° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.2° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H7 | 180.0° | 180.0° |
| C03 | C02 | C01 | H6 | 180.0° | 180.0° |
| C02 | C03 | C04 | O07 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C03 | C02 | C01 | C06 | 0.3° | 0.0° |
| C03 | C02 | C01 | H5 | 179.7° | 179.7° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C03 | C04 | O07 | C05 | 179.5° | 180.0° |
| C03 | C04 | O07 | C08 | 176.2° | 180.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.0° |
| C04 | C03 | C02 | H6 | 179.6° | 180.0° |
| C03 | C04 | C05 | H8 | 179.4° | 180.0° |
| C02 | C01 | C06 | H5 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C01 | C02 | C03 | H7 | 179.6° | 180.0° |
| C02 | C01 | C06 | H9 | 179.7° | 179.7° |
| C04 | O07 | C08 | C09 | 103.9° | 180.0° |
| O07 | C04 | C05 | C06 | 179.9° | 180.0° |
| O07 | C04 | C03 | H7 | 0.1° | 0.0° |
| O07 | C04 | C05 | H8 | 0.1° | 0.0° |
| C04 | O07 | C08 | H10 | 16.2° | 60.0° |
| C04 | O07 | C08 | H11 | 136.0° | 60.0° |
| C08 | O07 | C04 | C05 | 3.3° | 0.0° |
| O07 | C08 | C09 | O10 | 43.6° | 0.0° |
| O07 | C08 | C09 | H10 | 120.1° | 120.0° |
| O07 | C08 | C09 | H11 | 120.1° | 120.0° |
| O07 | C08 | C09 | N11 | 135.7° | 180.0° |
| O07 | C08 | H10 | H11 | 119.7° | 120.0° |
| C04 | C05 | C06 | C01 | 0.4° | 0.0° |
| C04 | C05 | C06 | H8 | 180.0° | 180.0° |
| C05 | C04 | C03 | H7 | 179.4° | 180.0° |
| C04 | C05 | C06 | H9 | 179.6° | 179.7° |
| O10 | C09 | C08 | N11 | 179.4° | 180.0° |
| O10 | C09 | N11 | C12 | 0.8° | 0.0° |
| O10 | C09 | N11 | C17 | 179.1° | 179.9° |
| O10 | C09 | C08 | H10 | 76.5° | 120.0° |
| O10 | C09 | C08 | H11 | 163.7° | 120.0° |
| O16 | C15 | N14 | C17 | 179.7° | 179.9° |
| O16 | C15 | C17 | N11 | 138.3° | 167.3° |
| O16 | C15 | N14 | C13 | 179.8° | 175.7° |
| O16 | C15 | C17 | H3 | 17.4° | 72.9° |
| O16 | C15 | C17 | H4 | 100.8° | 47.2° |
| O16 | C15 | N14 | H14 | 0.2° | 4.3° |
| C01 | C06 | C05 | H9 | 180.0° | 179.7° |
| C06 | C01 | C02 | H6 | 179.8° | 180.0° |
| C01 | C06 | C05 | H8 | 179.6° | 180.0° |
| C08 | C09 | N11 | C12 | 178.5° | 180.0° |
| C08 | C09 | N11 | C17 | 0.3° | 0.0° |
| C09 | C08 | H10 | H11 | 119.7° | 120.0° |
| C09 | N11 | C17 | C15 | 147.1° | 137.4° |
| C09 | N11 | C12 | C17 | 178.3° | 179.9° |
| C09 | N11 | C12 | C13 | 162.8° | 118.5° |
| C09 | N11 | C17 | H3 | 26.2° | 102.8° |
| C09 | N11 | C17 | H4 | 92.0° | 17.4° |
| N11 | C09 | C08 | H10 | 104.1° | 60.0° |
| N11 | C09 | C08 | H11 | 15.7° | 60.0° |
| C09 | N11 | C12 | H12 | 76.5° | 1.1° |
| C09 | N11 | C12 | H13 | 42.0° | 121.7° |
| C15 | N14 | C13 | C12 | 48.1° | 21.9° |
| N14 | C15 | C17 | N11 | 41.4° | 12.6° |
| C15 | N14 | C13 | H14 | 180.0° | 180.0° |
| C15 | N14 | C13 | H1 | 168.4° | 142.2° |
| C15 | N14 | C13 | H2 | 72.3° | 98.4° |
| N14 | C15 | C17 | H3 | 162.3° | 107.2° |
| N14 | C15 | C17 | H4 | 79.5° | 132.7° |
| C15 | C17 | N11 | C12 | 31.3° | 42.7° |
| C15 | C17 | N11 | H3 | 120.9° | 119.8° |
| C15 | C17 | N11 | H4 | 120.9° | 120.0° |
| C17 | C15 | N14 | C13 | 0.1° | 4.2° |
| C15 | C17 | H3 | H4 | 117.1° | 120.2° |
| C17 | C15 | N14 | H14 | 180.0° | 175.8° |
| N11 | C12 | C13 | H12 | 120.8° | 119.6° |
| N11 | C12 | C13 | H13 | 120.8° | 119.7° |
| N11 | C12 | C13 | N14 | 62.1° | 46.8° |
| N11 | C12 | C13 | H1 | 177.5° | 167.1° |
| N11 | C12 | C13 | H2 | 58.2° | 73.5° |
| C12 | N11 | C17 | H3 | 152.2° | 77.1° |
| C12 | N11 | C17 | H4 | 89.6° | 162.7° |
| N11 | C12 | H12 | H13 | 117.7° | 120.6° |
| C13 | C12 | N11 | C17 | 18.9° | 61.6° |
| C12 | C13 | N14 | H1 | 120.3° | 120.3° |
| C12 | C13 | N14 | H2 | 120.3° | 120.3° |
| C12 | C13 | H1 | H2 | 119.0° | 119.4° |
| C13 | C12 | H12 | H13 | 117.7° | 120.7° |
| C12 | C13 | N14 | H14 | 131.9° | 158.1° |
| N11 | C17 | H3 | H4 | 117.1° | 120.4° |
| C17 | N11 | C12 | H12 | 101.9° | 178.8° |
| C17 | N11 | C12 | H13 | 139.6° | 58.2° |
| N14 | C13 | H1 | H2 | 119.0° | 119.4° |
| N14 | C13 | C12 | H12 | 58.6° | 166.4° |
| N14 | C13 | C12 | H13 | 177.1° | 72.9° |
| C05 | C06 | C01 | H5 | 179.7° | 179.7° |
| H1 | C13 | C12 | H12 | 61.7° | 73.3° |
| H1 | C13 | C12 | H13 | 56.8° | 47.3° |
| H1 | C13 | N14 | H14 | 11.6° | 37.8° |
| H2 | C13 | C12 | H12 | 178.9° | 46.1° |
| H2 | C13 | C12 | H13 | 62.6° | 166.8° |
| H2 | C13 | N14 | H14 | 107.7° | 81.6° |
| H5 | C01 | C02 | H6 | 0.2° | 0.3° |
| H5 | C01 | C06 | H9 | 0.3° | 0.0° |
| H6 | C02 | C03 | H7 | 0.4° | 0.0° |
| H8 | C05 | C06 | H9 | 0.4° | 0.3° |
