TXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C13 | sing | 1.53Å | 1.51Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | C13 | sing | 1.45Å | 1.49Å | |
| O3 | C12 | sing | 1.35Å | 1.36Å | |
| C13 | C16 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| N | N1 | sing | 1.40Å | 1.39Å | |
| N3 | C12 | sing | 1.35Å | 1.34Å | |
| N3 | C2 | sing | 1.46Å | 1.44Å | |
| C12 | O2 | doub | 1.22Å | 1.21Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C11 | C4 | sing | 1.47Å | 1.44Å | Aromatic |
| C11 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C14 | 110.8° | 109.5° |
| C15 | C13 | O3 | 104.4° | 109.4° |
| C15 | C13 | C16 | 111.3° | 109.5° |
| C13 | C15 | H17 | 109.5° | 109.5° |
| C13 | C15 | H18 | 109.5° | 109.4° |
| C13 | C15 | H19 | 109.5° | 109.5° |
| O | C | N | 123.3° | 120.0° |
| O | C | H12 | 118.4° | 120.0° |
| O1 | C1 | N1 | 123.0° | 120.0° |
| O1 | C1 | C2 | 121.3° | 120.0° |
| C | N | N1 | 119.2° | 120.0° |
| C | N | H11 | 120.4° | 120.0° |
| N | C | H12 | 118.3° | 120.0° |
| C14 | C13 | O3 | 111.6° | 109.5° |
| C14 | C13 | C16 | 111.6° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.4° | 109.5° |
| C13 | C14 | H16 | 109.4° | 109.5° |
| C10 | C9 | C8 | 120.8° | 120.5° |
| C9 | C10 | C11 | 119.6° | 119.7° |
| C10 | C9 | H5 | 119.6° | 119.7° |
| C9 | C10 | H13 | 120.2° | 120.1° |
| C9 | C8 | C7 | 120.8° | 120.7° |
| C9 | C8 | H3 | 119.6° | 119.7° |
| C8 | C9 | H5 | 119.6° | 119.8° |
| C13 | O3 | C12 | 121.3° | 117.0° |
| O3 | C13 | C16 | 106.8° | 109.5° |
| O3 | C12 | N3 | 109.5° | 120.0° |
| O3 | C12 | O2 | 125.9° | 120.0° |
| C13 | C16 | H20 | 109.5° | 109.5° |
| C13 | C16 | H21 | 109.5° | 109.5° |
| C13 | C16 | H22 | 109.4° | 109.5° |
| C10 | C11 | C4 | 133.6° | 134.0° |
| C10 | C11 | C6 | 118.7° | 119.9° |
| C11 | C10 | H13 | 120.2° | 120.2° |
| N1 | C1 | C2 | 115.7° | 120.0° |
| C1 | N1 | N | 119.9° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | C2 | N3 | 108.4° | 109.5° |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C1 | C2 | H10 | 108.9° | 109.5° |
| N | N1 | H1 | 120.0° | 120.0° |
| N1 | N | H11 | 120.4° | 120.0° |
| C12 | N3 | C2 | 121.6° | 120.0° |
| N3 | C12 | O2 | 124.6° | 120.0° |
| C12 | N3 | H7 | 119.2° | 120.0° |
| N3 | C2 | C3 | 110.8° | 109.4° |
| C2 | N3 | H7 | 119.2° | 120.0° |
| N3 | C2 | H10 | 110.1° | 109.5° |
| C2 | C3 | C4 | 113.4° | 109.5° |
| C2 | C3 | H8 | 108.5° | 109.5° |
| C2 | C3 | H9 | 108.5° | 109.5° |
| C3 | C2 | H10 | 108.7° | 109.5° |
| C8 | C7 | C6 | 118.0° | 119.7° |
| C8 | C7 | H2 | 121.0° | 120.2° |
| C7 | C8 | H3 | 119.6° | 119.6° |
| C3 | C4 | C11 | 127.0° | 126.5° |
| C3 | C4 | C5 | 127.6° | 126.5° |
| C4 | C3 | H8 | 108.5° | 109.4° |
| C4 | C3 | H9 | 108.5° | 109.5° |
| C4 | C11 | C6 | 107.7° | 106.1° |
| C11 | C4 | C5 | 105.4° | 107.0° |
| C11 | C6 | C7 | 122.2° | 119.4° |
| C11 | C6 | N2 | 107.4° | 107.1° |
| C4 | C5 | N2 | 110.7° | 109.9° |
| C4 | C5 | H6 | 124.7° | 125.0° |
| C7 | C6 | N2 | 130.4° | 133.5° |
| C6 | C7 | H2 | 121.0° | 120.1° |
| C6 | N2 | C5 | 108.8° | 109.9° |
| C6 | N2 | H4 | 125.6° | 125.0° |
| C5 | N2 | H4 | 125.6° | 125.1° |
| N2 | C5 | H6 | 124.6° | 125.0° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H14 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H17 | C15 | H19 | 109.4° | 109.5° |
| H18 | C15 | H19 | 109.4° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H20 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C14 | O3 | 115.9° | 120.0° |
| C15 | C13 | C14 | C16 | 124.6° | 120.0° |
| C15 | C13 | O3 | C16 | 118.0° | 120.0° |
| C15 | C13 | O3 | C12 | 168.9° | 60.0° |
| C15 | C13 | C14 | H14 | 180.0° | 60.0° |
| C15 | C13 | C14 | H15 | 60.0° | 60.0° |
| C15 | C13 | C14 | H16 | 60.0° | 180.0° |
| C13 | C15 | H17 | H18 | 120.0° | 120.0° |
| C13 | C15 | H17 | H19 | 120.0° | 120.0° |
| C13 | C15 | H18 | H19 | 120.0° | 120.0° |
| C15 | C13 | C16 | H20 | 180.0° | 180.0° |
| C15 | C13 | C16 | H21 | 60.0° | 60.0° |
| C15 | C13 | C16 | H22 | 60.0° | 60.0° |
| O | C | N | H12 | 180.0° | 179.9° |
| O | C | N | N1 | 179.8° | 180.0° |
| O | C | N | H11 | 0.2° | 0.1° |
| O1 | C1 | N1 | C2 | 179.1° | 180.0° |
| O1 | C1 | N1 | N | 2.6° | 0.3° |
| O1 | C1 | C2 | N3 | 22.4° | 0.0° |
| O1 | C1 | C2 | C3 | 98.8° | 120.0° |
| O1 | C1 | N1 | H1 | 177.4° | 180.0° |
| O1 | C1 | C2 | H10 | 142.2° | 120.0° |
| C | N | N1 | C1 | 89.1° | 179.8° |
| C | N | N1 | H11 | 180.0° | 179.9° |
| C | N | N1 | H1 | 90.9° | 0.1° |
| C14 | C13 | O3 | C16 | 122.3° | 120.0° |
| C14 | C13 | O3 | C12 | 49.2° | 180.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C14 | C13 | C15 | H17 | 180.0° | 180.0° |
| C14 | C13 | C15 | H18 | 60.0° | 60.0° |
| C14 | C13 | C15 | H19 | 60.0° | 60.0° |
| C14 | C13 | C16 | H20 | 55.6° | 60.0° |
| C14 | C13 | C16 | H21 | 64.4° | 60.0° |
| C14 | C13 | C16 | H22 | 175.6° | 180.0° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | H13 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | C10 | C11 | C4 | 179.6° | 180.0° |
| C9 | C10 | C11 | C6 | 0.5° | 0.5° |
| C10 | C9 | C8 | H3 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H2 | 179.7° | 179.7° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C13 | O3 | C12 | N3 | 169.6° | 180.0° |
| C13 | O3 | C12 | O2 | 12.0° | 0.1° |
| O3 | C13 | C14 | H14 | 64.2° | 60.0° |
| O3 | C13 | C14 | H15 | 55.9° | 180.0° |
| O3 | C13 | C14 | H16 | 175.9° | 60.0° |
| O3 | C13 | C15 | H17 | 59.7° | 60.0° |
| O3 | C13 | C15 | H18 | 179.8° | 180.0° |
| O3 | C13 | C15 | H19 | 60.3° | 60.0° |
| O3 | C13 | C16 | H20 | 66.6° | 60.0° |
| O3 | C13 | C16 | H21 | 173.4° | 179.9° |
| O3 | C13 | C16 | H22 | 53.4° | 60.0° |
| C12 | O3 | C13 | C16 | 73.2° | 59.9° |
| O3 | C12 | N3 | O2 | 178.3° | 179.9° |
| O3 | C12 | N3 | C2 | 179.2° | 180.0° |
| O3 | C12 | N3 | H7 | 0.8° | 0.1° |
| C16 | C13 | C14 | H14 | 55.3° | 180.0° |
| C16 | C13 | C14 | H15 | 175.4° | 60.0° |
| C16 | C13 | C14 | H16 | 64.6° | 60.0° |
| C16 | C13 | C15 | H17 | 55.2° | 60.0° |
| C16 | C13 | C15 | H18 | 64.9° | 60.0° |
| C16 | C13 | C15 | H19 | 175.2° | 180.0° |
| C13 | C16 | H20 | H21 | 120.0° | 120.0° |
| C13 | C16 | H20 | H22 | 120.0° | 120.0° |
| C13 | C16 | H21 | H22 | 120.0° | 120.0° |
| C10 | C11 | C4 | C3 | 0.6° | 0.5° |
| C10 | C11 | C4 | C6 | 179.9° | 179.6° |
| C10 | C11 | C4 | C5 | 179.5° | 179.4° |
| C10 | C11 | C6 | C7 | 0.6° | 0.5° |
| C10 | C11 | C6 | N2 | 179.5° | 179.5° |
| C11 | C10 | C9 | H5 | 180.0° | 179.7° |
| C1 | N1 | N | H1 | 180.0° | 179.6° |
| N1 | C1 | C2 | N3 | 158.4° | 180.0° |
| N1 | C1 | C2 | C3 | 80.4° | 60.0° |
| N1 | C1 | C2 | H10 | 38.7° | 60.0° |
| C1 | N1 | N | H11 | 90.9° | 0.4° |
| C2 | C1 | N1 | N | 178.2° | 179.7° |
| C1 | C2 | N3 | C12 | 91.1° | 84.9° |
| C1 | C2 | N3 | C3 | 120.6° | 120.0° |
| C1 | C2 | N3 | H10 | 119.1° | 120.0° |
| C1 | C2 | C3 | H10 | 119.2° | 120.0° |
| C1 | C2 | C3 | C4 | 178.3° | 175.0° |
| C2 | C1 | N1 | H1 | 1.8° | 0.0° |
| C1 | C2 | N3 | H7 | 89.0° | 95.0° |
| C1 | C2 | C3 | H8 | 57.7° | 55.0° |
| C1 | C2 | C3 | H9 | 61.1° | 65.0° |
| N1 | N | C | H12 | 0.2° | 0.1° |
| C12 | N3 | C2 | H7 | 180.0° | 179.9° |
| C12 | N3 | C2 | C3 | 148.3° | 155.1° |
| C12 | N3 | C2 | H10 | 28.0° | 35.1° |
| C2 | N3 | C12 | O2 | 2.5° | 0.1° |
| N3 | C2 | C3 | H10 | 121.1° | 120.0° |
| N3 | C2 | C3 | C4 | 58.5° | 65.0° |
| N3 | C2 | C3 | H8 | 62.0° | 175.0° |
| N3 | C2 | C3 | H9 | 179.1° | 55.0° |
| O2 | C12 | N3 | H7 | 177.5° | 180.0° |
| C2 | C3 | C4 | H8 | 120.6° | 120.0° |
| C2 | C3 | C4 | H9 | 120.6° | 120.0° |
| C2 | C3 | C4 | C11 | 123.0° | 84.8° |
| C2 | C3 | C4 | C5 | 56.9° | 95.0° |
| C3 | C2 | N3 | H7 | 31.7° | 25.0° |
| C2 | C3 | H8 | H9 | 118.2° | 120.0° |
| C8 | C7 | C6 | C11 | 0.2° | 0.2° |
| C8 | C7 | C6 | H2 | 180.0° | 179.7° |
| C8 | C7 | C6 | N2 | 179.9° | 179.7° |
| C7 | C8 | C9 | H5 | 179.5° | 180.0° |
| C3 | C4 | C11 | C5 | 179.9° | 179.8° |
| C3 | C4 | C11 | C6 | 179.5° | 180.0° |
| C3 | C4 | C5 | N2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H6 | 0.3° | 0.1° |
| C4 | C3 | H8 | H9 | 118.2° | 120.0° |
| C4 | C3 | C2 | H10 | 62.6° | 55.0° |
| C4 | C11 | C6 | C7 | 179.4° | 179.9° |
| C4 | C11 | C6 | N2 | 0.4° | 0.1° |
| C11 | C4 | C5 | N2 | 0.3° | 0.2° |
| C11 | C4 | C5 | H6 | 179.8° | 179.9° |
| C11 | C4 | C3 | H8 | 2.5° | 155.2° |
| C11 | C4 | C3 | H9 | 116.4° | 35.3° |
| C4 | C11 | C10 | H13 | 0.4° | 0.2° |
| C6 | C11 | C4 | C5 | 0.4° | 0.2° |
| C11 | C6 | C7 | N2 | 179.8° | 180.0° |
| C11 | C6 | N2 | C5 | 0.3° | 0.0° |
| C11 | C6 | C7 | H2 | 179.7° | 180.0° |
| C11 | C6 | N2 | H4 | 179.7° | 180.0° |
| C6 | C11 | C10 | H13 | 179.5° | 179.7° |
| C4 | C5 | N2 | C6 | 0.0° | 0.1° |
| C4 | C5 | N2 | H6 | 180.0° | 179.9° |
| C4 | C5 | N2 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | H8 | 177.5° | 25.0° |
| C5 | C4 | C3 | H9 | 63.7° | 144.9° |
| C7 | C6 | N2 | C5 | 179.6° | 180.0° |
| C6 | C7 | C8 | H3 | 179.7° | 180.0° |
| C7 | C6 | N2 | H4 | 0.4° | 0.0° |
| C6 | N2 | C5 | H4 | 180.0° | 179.9° |
| N2 | C6 | C7 | H2 | 0.1° | 0.0° |
| C6 | N2 | C5 | H6 | 180.0° | 180.0° |
| H1 | N1 | N | H11 | 89.1° | 180.0° |
| H2 | C7 | C8 | H3 | 0.3° | 0.3° |
| H3 | C8 | C9 | H5 | 0.4° | 0.1° |
| H4 | N2 | C5 | H6 | 0.0° | 0.1° |
| H5 | C9 | C10 | H13 | 0.0° | 0.1° |
| H7 | N3 | C2 | H10 | 152.0° | 145.0° |
| H8 | C3 | C2 | H10 | 176.9° | 65.0° |
| H9 | C3 | C2 | H10 | 58.0° | 175.0° |
| H11 | N | C | H12 | 179.8° | 180.0° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H17 | C15 | H18 | H19 | 119.9° | 120.0° |
| H20 | C16 | H21 | H22 | 120.0° | 120.0° |
