4TX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.36Å | |
| O2 | C6 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | O1 | sing | 1.34Å | 1.33Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | H14 | 119.8° | 120.0° |
| C10 | C11 | H15 | 119.9° | 120.0° |
| C10 | C9 | C14 | 121.4° | 120.0° |
| C10 | C9 | C8 | 119.1° | 120.0° |
| C9 | C10 | H14 | 119.7° | 119.9° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | C7 | 119.0° | 120.0° |
| C12 | C11 | H15 | 119.9° | 120.0° |
| C14 | C9 | C8 | 119.5° | 120.0° |
| C9 | C14 | H19 | 109.5° | 109.5° |
| C9 | C14 | H21 | 109.5° | 109.5° |
| C9 | C14 | H20 | 109.4° | 109.5° |
| C9 | C8 | C7 | 119.8° | 120.0° |
| C9 | C8 | H13 | 120.1° | 120.0° |
| C13 | C12 | C7 | 120.0° | 120.0° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.4° | 109.5° |
| C12 | C7 | C8 | 121.4° | 119.9° |
| C12 | C7 | O2 | 116.9° | 120.1° |
| C8 | C7 | O2 | 121.7° | 120.0° |
| C7 | C8 | H13 | 120.1° | 120.1° |
| C7 | O2 | C6 | 120.0° | 117.0° |
| O2 | C6 | C5 | 103.4° | 109.5° |
| O2 | C6 | H12 | 111.0° | 109.5° |
| O2 | C6 | H11 | 110.9° | 109.5° |
| C6 | C5 | C4 | 110.8° | 109.5° |
| C5 | C6 | H12 | 111.0° | 109.5° |
| C5 | C6 | H11 | 111.0° | 109.5° |
| C6 | C5 | H10 | 109.2° | 109.5° |
| C6 | C5 | H9 | 109.2° | 109.5° |
| C5 | C4 | C1 | 110.5° | 109.4° |
| C4 | C5 | H10 | 109.2° | 109.5° |
| C4 | C5 | H9 | 109.1° | 109.5° |
| C5 | C4 | H7 | 109.2° | 109.5° |
| C5 | C4 | H8 | 109.2° | 109.5° |
| C4 | C1 | C3 | 109.9° | 109.5° |
| C4 | C1 | C2 | 110.5° | 109.5° |
| C4 | C1 | C | 106.5° | 109.4° |
| C1 | C4 | H7 | 109.2° | 109.5° |
| C1 | C4 | H8 | 109.2° | 109.5° |
| C3 | C1 | C2 | 112.9° | 109.5° |
| C3 | C1 | C | 108.9° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.5° | 109.5° |
| C1 | C3 | H6 | 109.5° | 109.4° |
| C2 | C1 | C | 107.9° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C | O | 119.5° | 120.0° |
| C1 | C | O1 | 120.9° | 120.0° |
| O | C | O1 | 119.5° | 119.9° |
| C | O1 | H | 109.5° | 117.0° |
| H12 | C6 | H11 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H1 | 109.5° | 109.5° |
| H3 | C2 | H1 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H16 | C13 | H18 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.4° | 109.5° |
| H18 | C13 | H17 | 109.5° | 109.5° |
| H19 | C14 | H21 | 109.4° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.4° |
| H21 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C11 | C10 | C9 | C14 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C12 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C8 | 179.4° | 180.0° |
| C10 | C9 | C8 | C7 | 0.9° | 0.0° |
| C10 | C9 | C8 | H13 | 179.1° | 179.7° |
| C9 | C10 | C11 | H15 | 179.9° | 179.9° |
| C10 | C9 | C14 | H19 | 90.3° | 90.0° |
| C10 | C9 | C14 | H21 | 149.7° | 30.0° |
| C10 | C9 | C14 | H20 | 29.7° | 150.0° |
| C11 | C12 | C13 | C7 | 179.5° | 180.0° |
| C11 | C12 | C7 | C8 | 0.8° | 0.0° |
| C11 | C12 | C7 | O2 | 179.8° | 179.7° |
| C12 | C11 | C10 | H14 | 179.9° | 179.9° |
| C11 | C12 | C13 | H16 | 90.2° | 90.0° |
| C11 | C12 | C13 | H18 | 149.8° | 150.1° |
| C11 | C12 | C13 | H17 | 29.7° | 30.0° |
| C14 | C9 | C8 | C7 | 179.7° | 180.0° |
| C14 | C9 | C8 | H13 | 0.3° | 0.3° |
| C14 | C9 | C10 | H14 | 0.2° | 0.0° |
| C9 | C14 | H19 | H21 | 120.0° | 120.0° |
| C9 | C14 | H19 | H20 | 120.0° | 119.9° |
| C9 | C14 | H21 | H20 | 120.0° | 120.0° |
| C9 | C8 | C7 | C12 | 1.1° | 0.0° |
| C9 | C8 | C7 | H13 | 180.0° | 179.7° |
| C9 | C8 | C7 | O2 | 179.5° | 179.8° |
| C8 | C9 | C10 | H14 | 179.6° | 180.0° |
| C8 | C9 | C14 | H19 | 90.3° | 90.0° |
| C8 | C9 | C14 | H21 | 29.7° | 150.0° |
| C8 | C9 | C14 | H20 | 149.7° | 30.0° |
| C13 | C12 | C7 | C8 | 179.7° | 180.0° |
| C13 | C12 | C7 | O2 | 0.3° | 0.2° |
| C13 | C12 | C11 | H15 | 0.3° | 0.1° |
| C12 | C13 | H16 | H18 | 120.0° | 119.9° |
| C12 | C13 | H16 | H17 | 120.0° | 120.0° |
| C12 | C13 | H18 | H17 | 120.0° | 120.0° |
| C12 | C7 | C8 | O2 | 179.4° | 179.8° |
| C12 | C7 | O2 | C6 | 138.2° | 179.8° |
| C12 | C7 | C8 | H13 | 178.9° | 179.7° |
| C7 | C12 | C11 | H15 | 179.7° | 180.0° |
| C7 | C12 | C13 | H16 | 90.3° | 89.9° |
| C7 | C12 | C13 | H18 | 29.7° | 30.0° |
| C7 | C12 | C13 | H17 | 149.8° | 150.1° |
| C8 | C7 | O2 | C6 | 42.4° | 0.0° |
| C7 | O2 | C6 | C5 | 127.2° | 180.0° |
| O2 | C7 | C8 | H13 | 0.5° | 0.0° |
| C7 | O2 | C6 | H12 | 8.1° | 60.0° |
| C7 | O2 | C6 | H11 | 113.8° | 60.0° |
| O2 | C6 | C5 | H12 | 119.0° | 120.0° |
| O2 | C6 | C5 | H11 | 119.0° | 120.0° |
| O2 | C6 | C5 | C4 | 146.9° | 180.0° |
| O2 | C6 | H12 | H11 | 122.8° | 120.0° |
| O2 | C6 | C5 | H10 | 26.7° | 60.0° |
| O2 | C6 | C5 | H9 | 92.9° | 60.0° |
| C6 | C5 | C4 | H10 | 120.2° | 120.0° |
| C6 | C5 | C4 | H9 | 120.2° | 120.0° |
| C6 | C5 | C4 | C1 | 161.7° | 180.0° |
| C5 | C6 | H12 | H11 | 122.8° | 120.0° |
| C6 | C5 | H10 | H9 | 119.4° | 120.0° |
| C6 | C5 | C4 | H7 | 78.2° | 60.0° |
| C6 | C5 | C4 | H8 | 41.5° | 60.0° |
| C5 | C4 | C1 | H7 | 120.1° | 119.9° |
| C5 | C4 | C1 | H8 | 120.2° | 120.0° |
| C5 | C4 | C1 | C3 | 73.2° | 60.0° |
| C5 | C4 | C1 | C2 | 52.0° | 60.0° |
| C5 | C4 | C1 | C | 169.0° | 180.0° |
| C4 | C5 | C6 | H12 | 94.1° | 60.0° |
| C4 | C5 | C6 | H11 | 27.9° | 60.0° |
| C4 | C5 | H10 | H9 | 119.4° | 120.0° |
| C5 | C4 | H7 | H8 | 119.6° | 120.0° |
| C4 | C1 | C3 | C2 | 123.8° | 120.0° |
| C4 | C1 | C3 | C | 116.3° | 120.0° |
| C4 | C1 | C2 | C | 116.1° | 120.0° |
| C4 | C1 | C | O | 11.0° | 0.0° |
| C4 | C1 | C | O1 | 169.0° | 180.0° |
| C1 | C4 | C5 | H10 | 41.5° | 60.0° |
| C1 | C4 | C5 | H9 | 78.1° | 60.0° |
| C4 | C1 | C2 | H2 | 180.0° | 180.0° |
| C4 | C1 | C2 | H3 | 60.0° | 60.0° |
| C4 | C1 | C2 | H1 | 60.0° | 59.9° |
| C4 | C1 | C3 | H4 | 180.0° | 60.0° |
| C4 | C1 | C3 | H5 | 60.0° | 60.1° |
| C4 | C1 | C3 | H6 | 60.0° | 180.0° |
| C1 | C4 | H7 | H8 | 119.5° | 120.0° |
| C3 | C1 | C2 | C | 120.4° | 120.0° |
| C3 | C1 | C | O | 129.5° | 120.0° |
| C3 | C1 | C | O1 | 50.5° | 60.0° |
| C3 | C1 | C2 | H2 | 56.4° | 60.0° |
| C3 | C1 | C2 | H3 | 63.5° | 60.0° |
| C3 | C1 | C2 | H1 | 176.4° | 180.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 120.0° | 119.9° |
| C3 | C1 | C4 | H7 | 166.7° | 180.0° |
| C3 | C1 | C4 | H8 | 47.0° | 60.0° |
| C2 | C1 | C | O | 107.7° | 120.0° |
| C2 | C1 | C | O1 | 72.4° | 60.0° |
| C1 | C2 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 56.1° | 180.0° |
| C2 | C1 | C3 | H5 | 176.1° | 60.0° |
| C2 | C1 | C3 | H6 | 63.9° | 60.0° |
| C2 | C1 | C4 | H7 | 68.1° | 59.9° |
| C2 | C1 | C4 | H8 | 172.2° | 180.0° |
| C1 | C | O | O1 | 180.0° | 180.0° |
| C1 | C | O1 | H | 179.9° | 180.0° |
| C | C1 | C2 | H2 | 63.9° | 60.0° |
| C | C1 | C2 | H3 | 176.1° | 180.0° |
| C | C1 | C2 | H1 | 56.1° | 60.0° |
| C | C1 | C3 | H4 | 63.7° | 60.0° |
| C | C1 | C3 | H5 | 56.3° | 180.0° |
| C | C1 | C3 | H6 | 176.3° | 60.0° |
| C | C1 | C4 | H7 | 48.9° | 60.0° |
| C | C1 | C4 | H8 | 70.8° | 60.0° |
| O | C | O1 | H | 0.0° | 0.0° |
| H12 | C6 | C5 | H10 | 145.7° | 60.0° |
| H12 | C6 | C5 | H9 | 26.1° | 180.0° |
| H11 | C6 | C5 | H10 | 92.3° | 180.0° |
| H11 | C6 | C5 | H9 | 148.1° | 60.0° |
| H10 | C5 | C4 | H7 | 161.6° | 180.0° |
| H10 | C5 | C4 | H8 | 78.7° | 60.0° |
| H9 | C5 | C4 | H7 | 42.0° | 60.0° |
| H9 | C5 | C4 | H8 | 161.7° | 180.0° |
| H14 | C10 | C11 | H15 | 0.1° | 0.0° |
| H2 | C2 | H3 | H1 | 120.0° | 120.1° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H16 | C13 | H18 | H17 | 120.0° | 120.0° |
| H19 | C14 | H21 | H20 | 120.0° | 120.0° |
