TWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.55Å | 1.52Å | |
| C3 | C4 | sing | 1.55Å | 1.51Å | |
| C2 | N1 | sing | 1.49Å | 1.49Å | |
| C4 | C5 | sing | 1.54Å | 1.50Å | |
| N1 | C5 | sing | 1.48Å | 1.45Å | |
| N1 | C6 | sing | 1.38Å | 1.41Å | |
| N2 | C8 | trip | 1.14Å | 1.16Å | |
| C8 | C7 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | N6 | sing | 1.46Å | 1.46Å | |
| N6 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C10 | sing | 1.39Å | 1.34Å | |
| C10 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.5° | 110.7° |
| C1 | C2 | N1 | 113.4° | 110.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.2° | 110.6° |
| C2 | C3 | C4 | 103.3° | 102.9° |
| C3 | C2 | N1 | 102.9° | 103.2° |
| C3 | C2 | H4 | 109.1° | 110.8° |
| C2 | C3 | H5 | 111.0° | 110.7° |
| C2 | C3 | H6 | 111.0° | 110.8° |
| C3 | C4 | C5 | 103.6° | 105.1° |
| C4 | C3 | H5 | 111.0° | 110.7° |
| C4 | C3 | H6 | 111.0° | 110.8° |
| C3 | C4 | H9 | 110.9° | 110.4° |
| C3 | C4 | H10 | 110.9° | 110.3° |
| C2 | N1 | C5 | 111.6° | 105.8° |
| C2 | N1 | C6 | 124.1° | 111.0° |
| N1 | C2 | H4 | 109.5° | 110.7° |
| C4 | C5 | N1 | 102.0° | 107.1° |
| C5 | C4 | H9 | 110.9° | 110.3° |
| C5 | C4 | H10 | 110.9° | 110.3° |
| C4 | C5 | H11 | 111.3° | 109.9° |
| C4 | C5 | H12 | 111.3° | 109.9° |
| C5 | N1 | C6 | 124.3° | 111.0° |
| N1 | C5 | H11 | 111.3° | 109.9° |
| N1 | C5 | H12 | 111.3° | 109.9° |
| N1 | C6 | C7 | 128.3° | 125.4° |
| N1 | C6 | N6 | 123.1° | 125.4° |
| N2 | C8 | C7 | 176.5° | 180.0° |
| C8 | C7 | C6 | 125.9° | 127.0° |
| C8 | C7 | C9 | 126.7° | 126.9° |
| C7 | C6 | N6 | 108.5° | 109.2° |
| C6 | C7 | C9 | 107.4° | 106.1° |
| C6 | N6 | C13 | 125.5° | 124.7° |
| C6 | N6 | C12 | 109.9° | 110.6° |
| C7 | C9 | C12 | 106.3° | 106.3° |
| C7 | C9 | C10 | 137.0° | 134.9° |
| C13 | N6 | C12 | 124.6° | 124.7° |
| N6 | C13 | H14 | 109.5° | 109.5° |
| N6 | C13 | H15 | 109.5° | 109.5° |
| N6 | C13 | H16 | 109.5° | 109.5° |
| N6 | C12 | C9 | 107.9° | 107.9° |
| N6 | C12 | N5 | 126.6° | 133.6° |
| C12 | C9 | C10 | 116.7° | 118.8° |
| C9 | C12 | N5 | 125.5° | 118.5° |
| C9 | C10 | N3 | 122.8° | 120.8° |
| C9 | C10 | N4 | 118.7° | 118.4° |
| C12 | N5 | C11 | 112.2° | 120.8° |
| N3 | C10 | N4 | 118.3° | 120.8° |
| C10 | N3 | H7 | 109.5° | 120.0° |
| C10 | N3 | H8 | 109.5° | 120.0° |
| C10 | N4 | C11 | 117.8° | 120.9° |
| N5 | C11 | N4 | 129.0° | 122.7° |
| N5 | C11 | H13 | 115.5° | 118.7° |
| N4 | C11 | H13 | 115.5° | 118.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 110.7° |
| H7 | N3 | H8 | 109.4° | 120.0° |
| H9 | C4 | H10 | 109.4° | 110.3° |
| H11 | C5 | H12 | 109.4° | 110.1° |
| H14 | C13 | H15 | 109.4° | 109.4° |
| H14 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 122.4° | 118.5° |
| C1 | C2 | C3 | H4 | 121.3° | 123.0° |
| C1 | C2 | C3 | C4 | 148.1° | 155.8° |
| C1 | C2 | N1 | H4 | 122.3° | 123.0° |
| C1 | C2 | N1 | C5 | 124.0° | 157.6° |
| C1 | C2 | N1 | C6 | 53.8° | 81.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 29.1° | 37.5° |
| C1 | C2 | C3 | H6 | 92.9° | 85.7° |
| C2 | C3 | C4 | H5 | 119.0° | 118.4° |
| C2 | C3 | C4 | H6 | 119.0° | 118.4° |
| C3 | C2 | N1 | H4 | 115.9° | 118.6° |
| C2 | C3 | C4 | C5 | 40.1° | 21.9° |
| C3 | C2 | N1 | C5 | 2.1° | 39.2° |
| C3 | C2 | N1 | C6 | 175.6° | 159.7° |
| C3 | C2 | C1 | H1 | 180.0° | 173.9° |
| C3 | C2 | C1 | H2 | 60.0° | 66.1° |
| C3 | C2 | C1 | H3 | 60.0° | 53.8° |
| C2 | C3 | H5 | H6 | 122.9° | 123.2° |
| C2 | C3 | C4 | H9 | 159.2° | 140.9° |
| C2 | C3 | C4 | H10 | 79.0° | 97.0° |
| C4 | C3 | C2 | N1 | 25.6° | 37.4° |
| C3 | C4 | C5 | H9 | 119.1° | 119.0° |
| C3 | C4 | C5 | H10 | 119.1° | 118.9° |
| C3 | C4 | C5 | N1 | 38.0° | 1.3° |
| C4 | C3 | C2 | H4 | 90.6° | 81.1° |
| C4 | C3 | H5 | H6 | 122.9° | 123.2° |
| C3 | C4 | H9 | H10 | 122.7° | 122.2° |
| C3 | C4 | C5 | H11 | 80.8° | 118.1° |
| C3 | C4 | C5 | H12 | 156.8° | 120.6° |
| C2 | N1 | C5 | C4 | 22.4° | 25.3° |
| C2 | N1 | C5 | C6 | 177.7° | 120.5° |
| C2 | N1 | C6 | C7 | 28.4° | 57.3° |
| C2 | N1 | C6 | N6 | 147.2° | 122.7° |
| N1 | C2 | C1 | H1 | 63.7° | 60.0° |
| N1 | C2 | C1 | H2 | 176.3° | 180.0° |
| N1 | C2 | C1 | H3 | 56.3° | 60.0° |
| N1 | C2 | C3 | H5 | 93.4° | 81.0° |
| N1 | C2 | C3 | H6 | 144.7° | 155.8° |
| C2 | N1 | C5 | H11 | 96.4° | 94.1° |
| C2 | N1 | C5 | H12 | 141.2° | 144.6° |
| C4 | C5 | N1 | H11 | 118.8° | 119.4° |
| C4 | C5 | N1 | H12 | 118.8° | 119.3° |
| C4 | C5 | N1 | C6 | 159.9° | 145.9° |
| C5 | C4 | C3 | H5 | 78.9° | 96.5° |
| C5 | C4 | C3 | H6 | 159.1° | 140.3° |
| C5 | C4 | H9 | H10 | 122.7° | 122.1° |
| C4 | C5 | H11 | H12 | 123.5° | 121.1° |
| C5 | N1 | C6 | C7 | 154.2° | 60.1° |
| C5 | N1 | C6 | N6 | 30.2° | 119.9° |
| C5 | N1 | C2 | H4 | 113.8° | 79.4° |
| N1 | C5 | C4 | H9 | 157.1° | 117.7° |
| N1 | C5 | C4 | H10 | 81.1° | 120.2° |
| N1 | C5 | H11 | H12 | 123.4° | 121.2° |
| N1 | C6 | C7 | C8 | 2.1° | 0.1° |
| N1 | C6 | C7 | N6 | 176.2° | 180.0° |
| N1 | C6 | C7 | C9 | 176.9° | 180.0° |
| N1 | C6 | N6 | C13 | 1.1° | 0.0° |
| N1 | C6 | N6 | C12 | 177.6° | 180.0° |
| C6 | N1 | C2 | H4 | 68.5° | 41.1° |
| C6 | N1 | C5 | H11 | 81.3° | 26.5° |
| C6 | N1 | C5 | H12 | 41.1° | 94.8° |
| N2 | C8 | C7 | C6 | 11.0° | 45.8° |
| N2 | C8 | C7 | C9 | 170.2° | 134.3° |
| C8 | C7 | C6 | C9 | 179.0° | 179.9° |
| C8 | C7 | C6 | N6 | 178.3° | 179.9° |
| C8 | C7 | C9 | C12 | 179.0° | 179.9° |
| C8 | C7 | C9 | C10 | 0.4° | 0.2° |
| C7 | C6 | N6 | C13 | 177.5° | 180.0° |
| C7 | C6 | N6 | C12 | 1.2° | 0.0° |
| C6 | C7 | C9 | C12 | 0.0° | 0.1° |
| C6 | C7 | C9 | C10 | 178.7° | 180.0° |
| N6 | C6 | C7 | C9 | 0.7° | 0.0° |
| C6 | N6 | C13 | C12 | 178.6° | 180.0° |
| C6 | N6 | C12 | C9 | 1.2° | 0.0° |
| C6 | N6 | C12 | N5 | 178.5° | 180.0° |
| C6 | N6 | C13 | H14 | 180.0° | 90.0° |
| C6 | N6 | C13 | H15 | 60.0° | 150.0° |
| C6 | N6 | C13 | H16 | 60.0° | 30.0° |
| C7 | C9 | C12 | N6 | 0.7° | 0.0° |
| C7 | C9 | C12 | C10 | 179.0° | 179.9° |
| C7 | C9 | C12 | N5 | 178.1° | 180.0° |
| C7 | C9 | C10 | N3 | 1.2° | 0.1° |
| C7 | C9 | C10 | N4 | 175.6° | 179.9° |
| C13 | N6 | C12 | C9 | 177.6° | 180.0° |
| C13 | N6 | C12 | N5 | 0.2° | 0.0° |
| N6 | C13 | H14 | H15 | 120.0° | 120.0° |
| N6 | C13 | H14 | H16 | 120.0° | 120.0° |
| N6 | C13 | H15 | H16 | 120.0° | 120.0° |
| N6 | C12 | C9 | N5 | 177.4° | 180.0° |
| N6 | C12 | C9 | C10 | 178.3° | 180.0° |
| N6 | C12 | N5 | C11 | 176.6° | 180.0° |
| C12 | N6 | C13 | H14 | 1.4° | 89.9° |
| C12 | N6 | C13 | H15 | 118.6° | 30.0° |
| C12 | N6 | C13 | H16 | 121.4° | 150.0° |
| C12 | C9 | C10 | N3 | 177.3° | 180.0° |
| C12 | C9 | C10 | N4 | 2.9° | 0.0° |
| C9 | C12 | N5 | C11 | 0.3° | 0.1° |
| C10 | C9 | C12 | N5 | 0.9° | 0.1° |
| C9 | C10 | N3 | N4 | 174.4° | 179.9° |
| C9 | C10 | N4 | C11 | 3.7° | 0.0° |
| C9 | C10 | N3 | H7 | 174.4° | 0.1° |
| C9 | C10 | N3 | H8 | 65.6° | 180.0° |
| C12 | N5 | C11 | N4 | 0.6° | 0.0° |
| C12 | N5 | C11 | H13 | 179.4° | 180.0° |
| N3 | C10 | N4 | C11 | 178.4° | 180.0° |
| C10 | N3 | H7 | H8 | 120.0° | 179.9° |
| C10 | N4 | C11 | N5 | 2.7° | 0.0° |
| N4 | C10 | N3 | H7 | 0.0° | 180.0° |
| N4 | C10 | N3 | H8 | 120.0° | 0.1° |
| C10 | N4 | C11 | H13 | 177.3° | 180.0° |
| N5 | C11 | N4 | H13 | 180.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 58.7° | 63.0° |
| H2 | C1 | C2 | H4 | 61.3° | 57.0° |
| H3 | C1 | C2 | H4 | 178.7° | 177.0° |
| H4 | C2 | C3 | H5 | 150.4° | 160.5° |
| H4 | C2 | C3 | H6 | 28.4° | 37.3° |
| H5 | C3 | C4 | H9 | 40.1° | 22.5° |
| H5 | C3 | C4 | H10 | 162.0° | 144.7° |
| H6 | C3 | C4 | H9 | 81.8° | 100.7° |
| H6 | C3 | C4 | H10 | 40.0° | 21.5° |
| H9 | C4 | C5 | H11 | 38.3° | 122.9° |
| H9 | C4 | C5 | H12 | 84.1° | 1.6° |
| H10 | C4 | C5 | H11 | 160.1° | 0.8° |
| H10 | C4 | C5 | H12 | 37.7° | 120.5° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
