T73
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | sing | 1.36Å | 1.41Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.47Å | |
| C8 | O | sing | 1.35Å | 1.42Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| O | C6 | sing | 1.45Å | 1.41Å | |
| C7 | C6 | sing | 1.55Å | 1.56Å | |
| C7 | C2 | sing | 1.56Å | 1.53Å | |
| C6 | C5 | sing | 1.56Å | 1.52Å | |
| C2 | C3 | sing | 1.56Å | 1.54Å | |
| C2 | C1 | sing | 1.57Å | 1.48Å | |
| C | C1 | sing | 1.53Å | 1.49Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C5 | C1 | sing | 1.57Å | 1.48Å | |
| C5 | C4 | sing | 1.56Å | 1.50Å | |
| C5 | C15 | sing | 1.53Å | 1.47Å | |
| C1 | C16 | sing | 1.53Å | 1.51Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C12 | C13 | 117.0° | 119.9° |
| O2 | C12 | C11 | 122.1° | 119.9° |
| C12 | O2 | H20 | 109.5° | 114.1° |
| C13 | C12 | C11 | 120.9° | 120.2° |
| C12 | C13 | C14 | 118.5° | 120.0° |
| C12 | C13 | H19 | 120.7° | 120.0° |
| C12 | C11 | C10 | 117.4° | 120.1° |
| C12 | C11 | H21 | 121.3° | 119.9° |
| C13 | C14 | C9 | 121.6° | 119.9° |
| C13 | C14 | H18 | 119.2° | 120.0° |
| C14 | C13 | H19 | 120.7° | 120.0° |
| C11 | C10 | C9 | 122.4° | 119.9° |
| C10 | C11 | H21 | 121.3° | 120.0° |
| C11 | C10 | H22 | 118.8° | 120.1° |
| C14 | C9 | C10 | 119.1° | 119.8° |
| C14 | C9 | C8 | 120.3° | 120.1° |
| C9 | C14 | H18 | 119.2° | 120.1° |
| C10 | C9 | C8 | 120.6° | 120.1° |
| C9 | C10 | H22 | 118.8° | 120.0° |
| C9 | C8 | O | 123.8° | 120.0° |
| C9 | C8 | O1 | 120.9° | 120.0° |
| O | C8 | O1 | 115.2° | 120.0° |
| C8 | O | C6 | 118.8° | 117.0° |
| O | C6 | C7 | 110.8° | 110.4° |
| O | C6 | C5 | 113.5° | 110.4° |
| O | C6 | H1 | 111.4° | 110.4° |
| C6 | C7 | C2 | 101.9° | 104.7° |
| C7 | C6 | C5 | 101.6° | 104.6° |
| C7 | C6 | H1 | 109.3° | 110.5° |
| C6 | C7 | H2 | 111.3° | 110.4° |
| C6 | C7 | H3 | 111.3° | 110.4° |
| C7 | C2 | C3 | 109.2° | 104.5° |
| C7 | C2 | C1 | 103.1° | 100.7° |
| C2 | C7 | H2 | 111.3° | 110.4° |
| C2 | C7 | H3 | 111.3° | 110.4° |
| C7 | C2 | H4 | 114.1° | 115.9° |
| C6 | C5 | C1 | 102.0° | 100.7° |
| C6 | C5 | C4 | 112.3° | 104.5° |
| C6 | C5 | C15 | 113.7° | 115.9° |
| C5 | C6 | H1 | 109.8° | 110.4° |
| C3 | C2 | C1 | 100.3° | 100.7° |
| C2 | C3 | C4 | 101.6° | 104.7° |
| C3 | C2 | H4 | 113.8° | 115.9° |
| C2 | C3 | H10 | 111.4° | 110.4° |
| C2 | C3 | H11 | 111.4° | 110.5° |
| C2 | C1 | C | 111.6° | 112.0° |
| C2 | C1 | C5 | 95.3° | 96.0° |
| C2 | C1 | C16 | 109.9° | 112.0° |
| C1 | C2 | H4 | 114.9° | 116.8° |
| C | C1 | C5 | 113.3° | 112.0° |
| C | C1 | C16 | 112.1° | 111.8° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C3 | C4 | C5 | 103.4° | 104.6° |
| C3 | C4 | H8 | 110.9° | 110.4° |
| C3 | C4 | H9 | 111.0° | 110.6° |
| C4 | C3 | H10 | 111.4° | 110.4° |
| C4 | C3 | H11 | 111.4° | 110.4° |
| C1 | C5 | C4 | 100.5° | 100.7° |
| C1 | C5 | C15 | 115.6° | 116.2° |
| C5 | C1 | C16 | 113.4° | 112.0° |
| C4 | C5 | C15 | 111.6° | 116.5° |
| C5 | C4 | H8 | 111.0° | 110.4° |
| C5 | C4 | H9 | 110.9° | 110.4° |
| C5 | C15 | H5 | 109.5° | 109.4° |
| C5 | C15 | H6 | 109.5° | 109.4° |
| C5 | C15 | H7 | 109.4° | 109.5° |
| C1 | C16 | H12 | 109.5° | 109.4° |
| C1 | C16 | H13 | 109.5° | 109.5° |
| C1 | C16 | H14 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 110.5° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 110.4° |
| H10 | C3 | H11 | 109.5° | 110.4° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H14 | 109.4° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | C13 | C11 | 179.2° | 179.9° |
| O2 | C12 | C13 | C14 | 179.7° | 180.0° |
| O2 | C12 | C11 | C10 | 178.6° | 179.7° |
| O2 | C12 | C13 | H19 | 0.3° | 0.1° |
| O2 | C12 | C11 | H21 | 1.4° | 0.1° |
| C12 | C13 | C14 | H19 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.2° |
| C12 | C13 | C14 | C9 | 1.7° | 0.0° |
| C12 | C13 | C14 | H18 | 178.3° | 179.9° |
| C13 | C12 | O2 | H20 | 180.0° | 90.0° |
| C13 | C12 | C11 | H21 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.1° |
| C12 | C11 | C10 | H21 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 1.8° | 0.5° |
| C11 | C12 | C13 | H19 | 178.8° | 179.9° |
| C11 | C12 | O2 | H20 | 0.9° | 89.9° |
| C12 | C11 | C10 | H22 | 178.3° | 180.0° |
| C13 | C14 | C9 | H18 | 180.0° | 179.9° |
| C13 | C14 | C9 | C10 | 0.5° | 0.3° |
| C13 | C14 | C9 | C8 | 177.9° | 180.0° |
| C11 | C10 | C9 | C14 | 1.3° | 0.6° |
| C11 | C10 | C9 | H22 | 180.0° | 179.4° |
| C11 | C10 | C9 | C8 | 179.7° | 179.8° |
| C14 | C9 | C10 | C8 | 178.4° | 179.6° |
| C14 | C9 | C8 | O | 140.2° | 180.0° |
| C14 | C9 | C8 | O1 | 35.8° | 0.4° |
| C9 | C14 | C13 | H19 | 178.3° | 180.0° |
| C14 | C9 | C10 | H22 | 178.8° | 180.0° |
| C10 | C9 | C8 | O | 38.2° | 0.3° |
| C10 | C9 | C8 | O1 | 145.8° | 180.0° |
| C10 | C9 | C14 | H18 | 179.5° | 179.7° |
| C9 | C10 | C11 | H21 | 178.3° | 179.7° |
| C9 | C8 | O | O1 | 176.3° | 179.7° |
| C9 | C8 | O | C6 | 74.7° | 179.7° |
| C8 | C9 | C14 | H18 | 2.1° | 0.1° |
| C8 | C9 | C10 | H22 | 0.4° | 0.3° |
| C8 | O | C6 | C7 | 148.6° | 94.8° |
| C8 | O | C6 | C5 | 97.8° | 150.0° |
| C8 | O | C6 | H1 | 26.7° | 27.7° |
| O1 | C8 | O | C6 | 109.0° | 0.0° |
| O | C6 | C7 | C5 | 120.9° | 118.7° |
| O | C6 | C7 | H1 | 123.1° | 122.5° |
| O | C6 | C7 | C2 | 124.4° | 118.7° |
| O | C6 | C5 | H1 | 125.4° | 122.3° |
| O | C6 | C5 | C1 | 156.8° | 152.6° |
| O | C6 | C5 | C4 | 49.9° | 48.5° |
| O | C6 | C5 | C15 | 78.0° | 81.2° |
| O | C6 | C7 | H2 | 5.7° | 0.0° |
| O | C6 | C7 | H3 | 116.8° | 122.4° |
| C6 | C7 | C2 | H2 | 118.7° | 118.7° |
| C6 | C7 | C2 | H3 | 118.8° | 118.8° |
| C7 | C6 | C5 | H1 | 115.7° | 118.9° |
| C6 | C7 | C2 | C3 | 74.1° | 70.3° |
| C6 | C7 | C2 | C1 | 31.9° | 33.8° |
| C7 | C6 | C5 | C1 | 37.8° | 33.8° |
| C7 | C6 | C5 | C4 | 69.0° | 70.3° |
| C7 | C6 | C5 | C15 | 163.0° | 160.0° |
| C6 | C7 | H2 | H3 | 123.5° | 122.4° |
| C6 | C7 | C2 | H4 | 157.2° | 160.8° |
| C2 | C7 | C6 | C5 | 3.5° | 0.0° |
| C7 | C2 | C3 | C1 | 107.9° | 104.1° |
| C7 | C2 | C3 | H4 | 128.8° | 128.9° |
| C7 | C2 | C1 | H4 | 124.7° | 126.4° |
| C7 | C2 | C1 | C | 62.7° | 63.1° |
| C7 | C2 | C3 | C4 | 72.6° | 70.3° |
| C7 | C2 | C1 | C5 | 55.0° | 53.6° |
| C7 | C2 | C1 | C16 | 172.3° | 170.3° |
| C2 | C7 | C6 | H1 | 112.5° | 118.8° |
| C2 | C7 | H2 | H3 | 123.5° | 122.4° |
| C7 | C2 | C3 | H10 | 46.1° | 48.5° |
| C7 | C2 | C3 | H11 | 168.7° | 170.9° |
| C6 | C5 | C1 | C2 | 57.3° | 53.6° |
| C6 | C5 | C1 | C | 58.9° | 63.1° |
| C6 | C5 | C4 | C3 | 71.4° | 70.3° |
| C6 | C5 | C1 | C4 | 115.7° | 107.1° |
| C6 | C5 | C1 | C15 | 124.0° | 126.0° |
| C6 | C5 | C4 | C15 | 129.1° | 129.3° |
| C6 | C5 | C1 | C16 | 171.8° | 170.3° |
| C5 | C6 | C7 | H2 | 115.2° | 118.8° |
| C5 | C6 | C7 | H3 | 122.3° | 118.8° |
| C6 | C5 | C15 | H5 | 180.0° | 61.0° |
| C6 | C5 | C15 | H6 | 60.0° | 179.0° |
| C6 | C5 | C15 | H7 | 60.0° | 59.0° |
| C6 | C5 | C4 | H8 | 47.6° | 171.0° |
| C6 | C5 | C4 | H9 | 169.5° | 48.7° |
| C3 | C2 | C1 | H4 | 122.6° | 126.4° |
| C3 | C2 | C1 | C | 175.4° | 170.3° |
| C2 | C3 | C4 | H10 | 118.7° | 118.8° |
| C2 | C3 | C4 | H11 | 118.7° | 118.9° |
| C3 | C2 | C1 | C5 | 57.7° | 53.6° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | C16 | 59.6° | 63.1° |
| C3 | C2 | C7 | H2 | 44.6° | 48.5° |
| C3 | C2 | C7 | H3 | 167.1° | 170.9° |
| C2 | C3 | C4 | H8 | 119.7° | 118.8° |
| C2 | C3 | C4 | H9 | 118.4° | 118.8° |
| C2 | C3 | H10 | H11 | 123.7° | 122.4° |
| C2 | C1 | C | C5 | 106.2° | 106.6° |
| C2 | C1 | C | C16 | 123.8° | 126.7° |
| C1 | C2 | C3 | C4 | 35.3° | 33.8° |
| C2 | C1 | C5 | C16 | 114.4° | 116.7° |
| C2 | C1 | C5 | C4 | 58.4° | 53.6° |
| C2 | C1 | C5 | C15 | 178.7° | 179.6° |
| C1 | C2 | C7 | H2 | 150.6° | 152.6° |
| C1 | C2 | C7 | H3 | 86.9° | 85.0° |
| C1 | C2 | C3 | H10 | 154.0° | 152.6° |
| C1 | C2 | C3 | H11 | 83.4° | 85.0° |
| C2 | C1 | C16 | H12 | 180.0° | 61.5° |
| C2 | C1 | C16 | H13 | 60.0° | 178.5° |
| C2 | C1 | C16 | H14 | 60.0° | 58.5° |
| C2 | C1 | C | H15 | 180.0° | 58.6° |
| C2 | C1 | C | H16 | 60.0° | 178.5° |
| C2 | C1 | C | H17 | 60.0° | 61.5° |
| C | C1 | C5 | C16 | 129.3° | 126.6° |
| C | C1 | C5 | C4 | 174.7° | 170.3° |
| C | C1 | C5 | C15 | 65.1° | 62.9° |
| C | C1 | C2 | H4 | 62.0° | 63.3° |
| C | C1 | C16 | H12 | 55.3° | 65.2° |
| C | C1 | C16 | H13 | 175.3° | 54.8° |
| C | C1 | C16 | H14 | 64.7° | 174.8° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 119.9° |
| C3 | C4 | C5 | C1 | 36.4° | 33.8° |
| C3 | C4 | C5 | H8 | 119.0° | 118.7° |
| C3 | C4 | C5 | H9 | 119.1° | 119.0° |
| C3 | C4 | C5 | C15 | 159.5° | 160.4° |
| C4 | C3 | C2 | H4 | 158.6° | 160.8° |
| C3 | C4 | H8 | H9 | 122.8° | 122.5° |
| C4 | C3 | H10 | H11 | 123.7° | 122.3° |
| C1 | C5 | C4 | C15 | 123.1° | 126.6° |
| C1 | C5 | C6 | H1 | 77.9° | 85.1° |
| C5 | C1 | C2 | H4 | 179.8° | 180.0° |
| C1 | C5 | C15 | H5 | 62.3° | 178.9° |
| C1 | C5 | C15 | H6 | 57.6° | 61.1° |
| C1 | C5 | C15 | H7 | 177.6° | 58.9° |
| C1 | C5 | C4 | H8 | 155.4° | 85.0° |
| C1 | C5 | C4 | H9 | 82.7° | 152.7° |
| C5 | C1 | C16 | H12 | 74.6° | 168.1° |
| C5 | C1 | C16 | H13 | 45.4° | 71.9° |
| C5 | C1 | C16 | H14 | 165.4° | 48.1° |
| C5 | C1 | C | H15 | 73.8° | 48.1° |
| C5 | C1 | C | H16 | 166.2° | 71.9° |
| C5 | C1 | C | H17 | 46.2° | 168.1° |
| C4 | C5 | C1 | C16 | 56.0° | 63.2° |
| C4 | C5 | C6 | H1 | 175.3° | 170.8° |
| C4 | C5 | C15 | H5 | 51.7° | 62.6° |
| C4 | C5 | C15 | H6 | 171.7° | 57.4° |
| C4 | C5 | C15 | H7 | 68.3° | 177.4° |
| C5 | C4 | H8 | H9 | 122.8° | 122.3° |
| C5 | C4 | C3 | H10 | 118.1° | 118.9° |
| C5 | C4 | C3 | H11 | 119.4° | 118.8° |
| C15 | C5 | C1 | C16 | 64.3° | 63.7° |
| C15 | C5 | C6 | H1 | 47.4° | 41.1° |
| C5 | C15 | H5 | H6 | 120.0° | 120.0° |
| C5 | C15 | H5 | H7 | 120.0° | 120.0° |
| C5 | C15 | H6 | H7 | 120.0° | 120.0° |
| C15 | C5 | C4 | H8 | 81.5° | 41.6° |
| C15 | C5 | C4 | H9 | 40.4° | 80.7° |
| C16 | C1 | C2 | H4 | 63.0° | 63.3° |
| C1 | C16 | H12 | H13 | 120.0° | 120.0° |
| C1 | C16 | H12 | H14 | 120.0° | 120.0° |
| C1 | C16 | H13 | H14 | 120.0° | 120.0° |
| C16 | C1 | C | H15 | 56.2° | 174.8° |
| C16 | C1 | C | H16 | 63.8° | 54.8° |
| C16 | C1 | C | H17 | 176.2° | 65.2° |
| H1 | C6 | C7 | H2 | 128.8° | 122.4° |
| H1 | C6 | C7 | H3 | 6.3° | 0.0° |
| H2 | C7 | C2 | H4 | 84.1° | 80.4° |
| H3 | C7 | C2 | H4 | 38.4° | 42.0° |
| H4 | C2 | C3 | H10 | 82.7° | 80.4° |
| H4 | C2 | C3 | H11 | 39.9° | 42.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | C3 | H10 | 1.0° | 122.4° |
| H8 | C4 | C3 | H11 | 121.6° | 0.1° |
| H9 | C4 | C3 | H10 | 122.9° | 0.0° |
| H9 | C4 | C3 | H11 | 0.3° | 122.3° |
| H12 | C16 | H13 | H14 | 120.0° | 120.0° |
| H15 | C | H16 | H17 | 120.0° | 120.1° |
| H18 | C14 | C13 | H19 | 1.7° | 0.0° |
| H21 | C11 | C10 | H22 | 1.7° | 0.2° |
