T94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C1 | sing | 1.36Å | 1.35Å | |
| O19 | C10 | doub | 1.21Å | 1.21Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C6 | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C5 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | O8 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | O7 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| O7 | H3 | sing | 0.97Å | 0.95Å | |
| O8 | H4 | sing | 0.97Å | 0.95Å | |
| O9 | H5 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C1 | C6 | 116.7° | 120.0° |
| O9 | C1 | C2 | 122.9° | 120.0° |
| C1 | O9 | H5 | 109.5° | 114.0° |
| O19 | C10 | C5 | 115.9° | 120.0° |
| O19 | C10 | C11 | 122.2° | 120.0° |
| C13 | C14 | C15 | 111.6° | 109.5° |
| C14 | C13 | C12 | 110.0° | 109.5° |
| C14 | C13 | H10 | 109.3° | 109.5° |
| C14 | C13 | H11 | 109.3° | 109.5° |
| C13 | C14 | H12 | 108.9° | 109.5° |
| C13 | C14 | H13 | 108.9° | 109.5° |
| C14 | C15 | C16 | 110.8° | 109.5° |
| C15 | C14 | H12 | 109.0° | 109.5° |
| C15 | C14 | H13 | 109.0° | 109.5° |
| C14 | C15 | H14 | 109.1° | 109.5° |
| C14 | C15 | H15 | 109.1° | 109.5° |
| C1 | C6 | C5 | 119.7° | 119.9° |
| C6 | C1 | C2 | 120.4° | 120.1° |
| C1 | C6 | H2 | 120.2° | 120.1° |
| C6 | C5 | C10 | 116.5° | 120.1° |
| C6 | C5 | C4 | 121.4° | 119.8° |
| C5 | C6 | H2 | 120.1° | 120.0° |
| C1 | C2 | O8 | 121.7° | 119.9° |
| C1 | C2 | C3 | 120.5° | 120.2° |
| C13 | C12 | C11 | 113.2° | 109.5° |
| C13 | C12 | H8 | 108.5° | 109.5° |
| C13 | C12 | H9 | 108.6° | 109.5° |
| C12 | C13 | H10 | 109.3° | 109.4° |
| C12 | C13 | H11 | 109.3° | 109.5° |
| C12 | C11 | C10 | 108.2° | 109.5° |
| C12 | C11 | H6 | 109.8° | 109.5° |
| C12 | C11 | H7 | 109.8° | 109.5° |
| C11 | C12 | H8 | 108.5° | 109.4° |
| C11 | C12 | H9 | 108.5° | 109.5° |
| C5 | C10 | C11 | 121.7° | 120.0° |
| C10 | C5 | C4 | 122.0° | 120.1° |
| C10 | C11 | H6 | 109.8° | 109.5° |
| C10 | C11 | H7 | 109.8° | 109.4° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| O8 | C2 | C3 | 117.8° | 119.9° |
| C2 | O8 | H4 | 109.5° | 114.0° |
| C2 | C3 | C4 | 118.2° | 120.0° |
| C2 | C3 | O7 | 120.2° | 120.0° |
| C18 | C17 | C16 | 110.6° | 109.4° |
| C18 | C17 | H18 | 109.2° | 109.5° |
| C18 | C17 | H19 | 109.2° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H21 | 109.5° | 109.5° |
| C17 | C18 | H22 | 109.5° | 109.5° |
| C15 | C16 | C17 | 111.7° | 109.5° |
| C16 | C15 | H14 | 109.1° | 109.5° |
| C16 | C15 | H15 | 109.1° | 109.4° |
| C15 | C16 | H16 | 108.9° | 109.5° |
| C15 | C16 | H17 | 108.9° | 109.4° |
| C4 | C3 | O7 | 121.6° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C3 | O7 | H3 | 109.5° | 114.0° |
| C17 | C16 | H16 | 108.9° | 109.5° |
| C17 | C16 | H17 | 108.9° | 109.5° |
| C16 | C17 | H18 | 109.2° | 109.5° |
| C16 | C17 | H19 | 109.2° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H22 | 109.5° | 109.4° |
| H21 | C18 | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C1 | C6 | C2 | 179.8° | 179.7° |
| O9 | C1 | C6 | C5 | 179.4° | 179.7° |
| O9 | C1 | C2 | O8 | 0.4° | 0.3° |
| O9 | C1 | C2 | C3 | 179.8° | 179.7° |
| O9 | C1 | C6 | H2 | 0.5° | 0.3° |
| O19 | C10 | C5 | C6 | 106.5° | 180.0° |
| O19 | C10 | C11 | C12 | 28.4° | 0.0° |
| O19 | C10 | C5 | C11 | 176.5° | 179.9° |
| O19 | C10 | C5 | C4 | 70.2° | 0.1° |
| O19 | C10 | C11 | H6 | 91.4° | 120.0° |
| O19 | C10 | C11 | H7 | 148.2° | 120.0° |
| C13 | C14 | C15 | H12 | 120.3° | 120.0° |
| C13 | C14 | C15 | H13 | 120.3° | 120.0° |
| C14 | C13 | C12 | H10 | 120.1° | 120.0° |
| C14 | C13 | C12 | H11 | 120.1° | 120.0° |
| C14 | C13 | C12 | C11 | 152.0° | 180.0° |
| C13 | C14 | C15 | C16 | 67.2° | 180.0° |
| C14 | C13 | C12 | H8 | 31.5° | 60.1° |
| C14 | C13 | C12 | H9 | 87.4° | 60.0° |
| C14 | C13 | H10 | H11 | 119.7° | 120.0° |
| C13 | C14 | H12 | H13 | 119.0° | 120.0° |
| C13 | C14 | C15 | H14 | 172.5° | 60.0° |
| C13 | C14 | C15 | H15 | 53.0° | 60.0° |
| C15 | C14 | C13 | C12 | 113.9° | 180.0° |
| C14 | C15 | C16 | H14 | 120.2° | 120.0° |
| C14 | C15 | C16 | H15 | 120.2° | 119.9° |
| C14 | C15 | C16 | C17 | 141.8° | 180.0° |
| C15 | C14 | C13 | H10 | 126.1° | 60.0° |
| C15 | C14 | C13 | H11 | 6.2° | 60.0° |
| C15 | C14 | H12 | H13 | 119.1° | 120.0° |
| C14 | C15 | H14 | H15 | 119.3° | 120.0° |
| C14 | C15 | C16 | H16 | 97.9° | 60.0° |
| C14 | C15 | C16 | H17 | 21.4° | 60.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 178.1° | 180.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C6 | C1 | C2 | O8 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | O9 | H5 | 180.0° | 90.3° |
| C5 | C6 | C1 | C2 | 0.7° | 0.0° |
| C6 | C5 | C10 | C4 | 176.7° | 180.0° |
| C6 | C5 | C10 | C11 | 70.0° | 0.1° |
| C6 | C5 | C4 | C3 | 1.5° | 0.0° |
| C6 | C5 | C4 | H1 | 178.5° | 180.0° |
| C1 | C2 | O8 | C3 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | O7 | 179.6° | 179.9° |
| C2 | C1 | C6 | H2 | 179.3° | 180.0° |
| C1 | C2 | O8 | H4 | 180.0° | 89.9° |
| C2 | C1 | O9 | H5 | 0.2° | 90.1° |
| C13 | C12 | C11 | H8 | 120.6° | 120.0° |
| C13 | C12 | C11 | H9 | 120.6° | 120.0° |
| C13 | C12 | C11 | C10 | 80.6° | 180.0° |
| C13 | C12 | C11 | H6 | 39.2° | 60.0° |
| C13 | C12 | C11 | H7 | 159.6° | 60.0° |
| C13 | C12 | H8 | H9 | 118.3° | 120.0° |
| C12 | C13 | H10 | H11 | 119.8° | 120.0° |
| C12 | C13 | C14 | H12 | 125.8° | 60.1° |
| C12 | C13 | C14 | H13 | 6.5° | 59.9° |
| C12 | C11 | C10 | C5 | 147.9° | 180.0° |
| C12 | C11 | C10 | H6 | 119.8° | 120.0° |
| C12 | C11 | C10 | H7 | 119.8° | 120.0° |
| C12 | C11 | H6 | H7 | 120.6° | 120.0° |
| C11 | C12 | H8 | H9 | 118.3° | 120.0° |
| C11 | C12 | C13 | H10 | 87.9° | 60.0° |
| C11 | C12 | C13 | H11 | 32.0° | 60.0° |
| C10 | C5 | C4 | C3 | 178.1° | 180.0° |
| C10 | C5 | C4 | H1 | 1.9° | 0.0° |
| C10 | C5 | C6 | H2 | 2.0° | 0.0° |
| C5 | C10 | C11 | H6 | 92.3° | 60.0° |
| C5 | C10 | C11 | H7 | 28.1° | 60.1° |
| C11 | C10 | C5 | C4 | 113.2° | 180.0° |
| C10 | C11 | H6 | H7 | 120.6° | 120.0° |
| C10 | C11 | C12 | H8 | 158.9° | 60.0° |
| C10 | C11 | C12 | H9 | 40.0° | 60.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | O7 | 179.0° | 180.0° |
| C4 | C5 | C6 | H2 | 178.7° | 180.0° |
| O8 | C2 | C3 | C4 | 180.0° | 180.0° |
| O8 | C2 | C3 | O7 | 0.2° | 0.0° |
| C2 | C3 | C4 | O7 | 179.8° | 179.9° |
| C2 | C3 | C4 | H1 | 178.8° | 180.0° |
| C2 | C3 | O7 | H3 | 180.0° | 90.1° |
| C3 | C2 | O8 | H4 | 0.6° | 90.1° |
| C18 | C17 | C16 | C15 | 64.1° | 180.0° |
| C18 | C17 | C16 | H18 | 120.2° | 120.0° |
| C18 | C17 | C16 | H19 | 120.2° | 120.0° |
| C18 | C17 | C16 | H16 | 175.6° | 60.0° |
| C18 | C17 | C16 | H17 | 56.3° | 60.0° |
| C18 | C17 | H18 | H19 | 119.5° | 120.0° |
| C17 | C18 | H20 | H21 | 120.0° | 120.1° |
| C17 | C18 | H20 | H22 | 120.0° | 120.0° |
| C17 | C18 | H21 | H22 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16 | 120.3° | 120.0° |
| C15 | C16 | C17 | H17 | 120.3° | 119.9° |
| C16 | C15 | C14 | H12 | 53.1° | 60.0° |
| C16 | C15 | C14 | H13 | 172.5° | 60.0° |
| C16 | C15 | H14 | H15 | 119.4° | 120.0° |
| C15 | C16 | H16 | H17 | 118.9° | 120.0° |
| C15 | C16 | C17 | H18 | 175.8° | 60.0° |
| C15 | C16 | C17 | H19 | 56.1° | 60.1° |
| C4 | C3 | O7 | H3 | 0.2° | 90.0° |
| O7 | C3 | C4 | H1 | 1.0° | 0.0° |
| C17 | C16 | C15 | H14 | 21.6° | 60.0° |
| C17 | C16 | C15 | H15 | 98.1° | 60.1° |
| C17 | C16 | H16 | H17 | 119.0° | 120.0° |
| C16 | C17 | H18 | H19 | 119.5° | 120.0° |
| C16 | C17 | C18 | H20 | 180.0° | 60.0° |
| C16 | C17 | C18 | H21 | 60.0° | 60.0° |
| C16 | C17 | C18 | H22 | 60.0° | 180.0° |
| H6 | C11 | C12 | H8 | 81.3° | 180.0° |
| H6 | C11 | C12 | H9 | 159.8° | 60.0° |
| H7 | C11 | C12 | H8 | 39.1° | 60.0° |
| H7 | C11 | C12 | H9 | 79.8° | 180.0° |
| H8 | C12 | C13 | H10 | 151.6° | 180.0° |
| H8 | C12 | C13 | H11 | 88.6° | 60.0° |
| H9 | C12 | C13 | H10 | 32.6° | 60.0° |
| H9 | C12 | C13 | H11 | 152.5° | 180.0° |
| H10 | C13 | C14 | H12 | 5.7° | 180.0° |
| H10 | C13 | C14 | H13 | 113.6° | 60.0° |
| H11 | C13 | C14 | H12 | 114.1° | 60.0° |
| H11 | C13 | C14 | H13 | 126.5° | 180.0° |
| H12 | C14 | C15 | H14 | 67.2° | 180.0° |
| H12 | C14 | C15 | H15 | 173.3° | 60.0° |
| H13 | C14 | C15 | H14 | 52.2° | 60.0° |
| H13 | C14 | C15 | H15 | 67.3° | 179.9° |
| H14 | C15 | C16 | H16 | 141.9° | 180.0° |
| H14 | C15 | C16 | H17 | 98.8° | 60.0° |
| H15 | C15 | C16 | H16 | 22.3° | 60.0° |
| H15 | C15 | C16 | H17 | 141.6° | 180.0° |
| H16 | C16 | C17 | H18 | 55.4° | 180.0° |
| H16 | C16 | C17 | H19 | 64.2° | 59.9° |
| H17 | C16 | C17 | H18 | 63.9° | 60.0° |
| H17 | C16 | C17 | H19 | 176.4° | 180.0° |
| H18 | C17 | C18 | H20 | 59.8° | 179.9° |
| H18 | C17 | C18 | H21 | 60.2° | 60.0° |
| H18 | C17 | C18 | H22 | 179.8° | 60.0° |
| H19 | C17 | C18 | H20 | 59.9° | 59.9° |
| H19 | C17 | C18 | H21 | 179.9° | 180.0° |
| H19 | C17 | C18 | H22 | 60.2° | 60.0° |
| H20 | C18 | H21 | H22 | 120.0° | 119.9° |
