ZFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4P | C5P | sing | 1.53Å | 1.53Å | |
| C4P | C3P | sing | 1.53Å | 1.52Å | |
| C5P | C6P | sing | 1.51Å | 1.51Å | |
| C6P | O6P | doub | 1.21Å | 1.21Å | |
| C6P | C7P | sing | 1.51Å | 1.51Å | |
| C3P | C2P | sing | 1.51Å | 1.51Å | |
| C2P | C1P | doub | 1.33Å | 1.32Å | |
| C7P | C8P | sing | 1.53Å | 1.54Å | |
| O4 | C4 | sing | 1.36Å | 1.36Å | |
| C8P | C9P | sing | 1.53Å | 1.53Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1P | C6 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C9P | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | O10 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C7P | H8 | sing | 1.09Å | 1.10Å | |
| C7P | H9 | sing | 1.09Å | 1.10Å | |
| C8P | H10 | sing | 1.09Å | 1.10Å | |
| C8P | H11 | sing | 1.09Å | 1.10Å | |
| C9P | H12 | sing | 1.09Å | 1.10Å | |
| C9P | H13 | sing | 1.09Å | 1.10Å | |
| O10 | H14 | sing | 0.97Å | 0.95Å | |
| C5P | H15 | sing | 1.09Å | 1.10Å | |
| C5P | H16 | sing | 1.09Å | 1.10Å | |
| C4P | H17 | sing | 1.09Å | 1.10Å | |
| C4P | H18 | sing | 1.09Å | 1.10Å | |
| C3P | H19 | sing | 1.09Å | 1.10Å | |
| C3P | H20 | sing | 1.09Å | 1.10Å | |
| C2P | H21 | sing | 1.08Å | 1.08Å | |
| C1P | H22 | sing | 1.08Å | 1.08Å | |
| O4 | H23 | sing | 0.97Å | 0.95Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5P | C4P | C3P | 114.2° | 109.4° |
| C4P | C5P | C6P | 111.7° | 109.4° |
| C4P | C5P | H15 | 108.9° | 109.5° |
| C4P | C5P | H16 | 108.9° | 109.5° |
| C5P | C4P | H17 | 108.3° | 109.5° |
| C5P | C4P | H18 | 108.3° | 109.5° |
| C4P | C3P | C2P | 107.7° | 109.5° |
| C3P | C4P | H17 | 108.3° | 109.4° |
| C3P | C4P | H18 | 108.3° | 109.5° |
| C4P | C3P | H19 | 109.9° | 109.5° |
| C4P | C3P | H20 | 109.9° | 109.5° |
| C5P | C6P | O6P | 120.0° | 120.0° |
| C5P | C6P | C7P | 120.8° | 120.0° |
| C6P | C5P | H15 | 108.9° | 109.5° |
| C6P | C5P | H16 | 108.9° | 109.5° |
| O6P | C6P | C7P | 119.2° | 120.0° |
| C6P | C7P | C8P | 111.4° | 109.5° |
| C6P | C7P | H8 | 109.0° | 109.5° |
| C6P | C7P | H9 | 109.0° | 109.4° |
| C3P | C2P | C1P | 121.1° | 120.0° |
| C2P | C3P | H19 | 109.9° | 109.5° |
| C2P | C3P | H20 | 109.9° | 109.5° |
| C3P | C2P | H21 | 119.5° | 120.0° |
| C2P | C1P | C6 | 118.3° | 120.0° |
| C1P | C2P | H21 | 119.5° | 120.0° |
| C2P | C1P | H22 | 120.9° | 120.0° |
| C7P | C8P | C9P | 113.2° | 109.5° |
| C8P | C7P | H8 | 109.0° | 109.5° |
| C8P | C7P | H9 | 109.0° | 109.4° |
| C7P | C8P | H10 | 108.5° | 109.5° |
| C7P | C8P | H11 | 108.5° | 109.4° |
| O4 | C4 | C5 | 121.2° | 120.0° |
| O4 | C4 | C3 | 119.4° | 119.9° |
| C4 | O4 | H23 | 109.5° | 114.1° |
| C8P | C9P | C10 | 112.8° | 109.5° |
| C9P | C8P | H10 | 108.5° | 109.4° |
| C9P | C8P | H11 | 108.5° | 109.5° |
| C8P | C9P | H12 | 108.6° | 109.5° |
| C8P | C9P | H13 | 108.6° | 109.5° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C5 | C4 | C3 | 119.4° | 120.1° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| C5 | C6 | C1P | 120.7° | 120.1° |
| C5 | C6 | C1 | 122.1° | 119.8° |
| C6 | C5 | H3 | 120.2° | 120.1° |
| C1P | C6 | C1 | 117.2° | 120.1° |
| C6 | C1P | H22 | 120.8° | 120.0° |
| C4 | C3 | C2 | 119.4° | 120.1° |
| C4 | C3 | H2 | 120.3° | 119.9° |
| C6 | C1 | C2 | 117.2° | 119.9° |
| C6 | C1 | H1 | 121.4° | 120.1° |
| C9P | C10 | C11 | 109.8° | 109.5° |
| C9P | C10 | O10 | 110.0° | 109.4° |
| C9P | C10 | H4 | 108.8° | 109.5° |
| C10 | C9P | H12 | 108.6° | 109.5° |
| C10 | C9P | H13 | 108.6° | 109.5° |
| C11 | C10 | O10 | 109.0° | 109.4° |
| C11 | C10 | H4 | 109.1° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| C10 | C11 | H6 | 109.5° | 109.4° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C3 | C2 | C1 | 122.4° | 120.1° |
| C3 | C2 | O2 | 120.1° | 119.9° |
| C2 | C3 | H2 | 120.3° | 119.9° |
| O10 | C10 | H4 | 110.2° | 109.5° |
| C10 | O10 | H14 | 109.5° | 114.0° |
| C1 | C2 | O2 | 117.5° | 120.0° |
| C2 | C1 | H1 | 121.4° | 120.0° |
| C2 | O2 | H24 | 109.5° | 114.0° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C7P | H9 | 109.4° | 109.4° |
| H10 | C8P | H11 | 109.5° | 109.5° |
| H12 | C9P | H13 | 109.5° | 109.5° |
| H15 | C5P | H16 | 109.4° | 109.5° |
| H17 | C4P | H18 | 109.5° | 109.5° |
| H19 | C3P | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5P | C4P | C3P | H17 | 120.7° | 120.0° |
| C5P | C4P | C3P | H18 | 120.7° | 120.0° |
| C4P | C5P | C6P | H15 | 120.3° | 120.0° |
| C4P | C5P | C6P | H16 | 120.4° | 120.0° |
| C4P | C5P | C6P | O6P | 29.3° | 0.0° |
| C4P | C5P | C6P | C7P | 151.1° | 180.0° |
| C5P | C4P | C3P | C2P | 39.7° | 180.0° |
| C4P | C5P | H15 | H16 | 118.9° | 120.0° |
| C5P | C4P | H17 | H18 | 117.9° | 120.0° |
| C5P | C4P | C3P | H19 | 80.1° | 60.0° |
| C5P | C4P | C3P | H20 | 159.4° | 60.0° |
| C3P | C4P | C5P | C6P | 69.3° | 180.0° |
| C4P | C3P | C2P | H19 | 119.7° | 120.0° |
| C4P | C3P | C2P | H20 | 119.7° | 120.0° |
| C4P | C3P | C2P | C1P | 139.9° | 125.0° |
| C3P | C4P | C5P | H15 | 51.0° | 60.0° |
| C3P | C4P | C5P | H16 | 170.3° | 60.0° |
| C3P | C4P | H17 | H18 | 117.8° | 120.0° |
| C4P | C3P | H19 | H20 | 120.8° | 120.0° |
| C4P | C3P | C2P | H21 | 40.1° | 55.0° |
| C5P | C6P | O6P | C7P | 179.6° | 179.9° |
| C5P | C6P | C7P | C8P | 174.0° | 180.0° |
| C5P | C6P | C7P | H8 | 65.7° | 59.9° |
| C5P | C6P | C7P | H9 | 53.7° | 60.0° |
| C6P | C5P | H15 | H16 | 119.0° | 120.0° |
| C6P | C5P | C4P | H17 | 51.4° | 60.0° |
| C6P | C5P | C4P | H18 | 170.0° | 60.0° |
| O6P | C6P | C7P | C8P | 5.6° | 0.1° |
| O6P | C6P | C7P | H8 | 114.7° | 120.0° |
| O6P | C6P | C7P | H9 | 125.9° | 120.0° |
| O6P | C6P | C5P | H15 | 149.6° | 120.0° |
| O6P | C6P | C5P | H16 | 91.1° | 120.0° |
| C6P | C7P | C8P | H8 | 120.3° | 120.1° |
| C6P | C7P | C8P | H9 | 120.3° | 120.0° |
| C6P | C7P | C8P | C9P | 97.8° | 180.0° |
| C6P | C7P | H8 | H9 | 119.1° | 120.0° |
| C6P | C7P | C8P | H10 | 141.6° | 60.0° |
| C6P | C7P | C8P | H11 | 22.7° | 60.0° |
| C7P | C6P | C5P | H15 | 30.8° | 60.0° |
| C7P | C6P | C5P | H16 | 88.5° | 60.0° |
| C3P | C2P | C1P | H21 | 180.0° | 180.0° |
| C3P | C2P | C1P | C6 | 179.1° | 180.0° |
| C2P | C3P | C4P | H17 | 160.4° | 60.1° |
| C2P | C3P | C4P | H18 | 81.0° | 60.0° |
| C2P | C3P | H19 | H20 | 120.8° | 120.0° |
| C3P | C2P | C1P | H22 | 1.0° | 0.1° |
| C2P | C1P | C6 | C5 | 25.0° | 179.9° |
| C2P | C1P | C6 | H22 | 180.0° | 179.9° |
| C2P | C1P | C6 | C1 | 154.5° | 0.6° |
| C1P | C2P | C3P | H19 | 20.2° | 5.0° |
| C1P | C2P | C3P | H20 | 100.3° | 115.0° |
| C7P | C8P | C9P | H10 | 120.5° | 120.0° |
| C7P | C8P | C9P | H11 | 120.6° | 120.0° |
| C7P | C8P | C9P | C10 | 81.2° | 180.0° |
| C8P | C7P | H8 | H9 | 119.1° | 120.0° |
| C7P | C8P | H10 | H11 | 118.3° | 120.0° |
| C7P | C8P | C9P | H12 | 39.2° | 60.0° |
| C7P | C8P | C9P | H13 | 158.3° | 60.0° |
| O4 | C4 | C5 | C3 | 180.0° | 179.9° |
| O4 | C4 | C5 | C6 | 180.0° | 179.7° |
| O4 | C4 | C3 | C2 | 179.9° | 180.0° |
| O4 | C4 | C3 | H2 | 0.1° | 0.1° |
| O4 | C4 | C5 | H3 | 0.0° | 0.1° |
| C8P | C9P | C10 | H12 | 120.5° | 120.0° |
| C8P | C9P | C10 | H13 | 120.5° | 120.0° |
| C8P | C9P | C10 | C11 | 68.0° | 175.0° |
| C8P | C9P | C10 | O10 | 172.1° | 65.0° |
| C8P | C9P | C10 | H4 | 51.4° | 55.0° |
| C9P | C8P | C7P | H8 | 22.5° | 59.9° |
| C9P | C8P | C7P | H9 | 141.9° | 60.0° |
| C9P | C8P | H10 | H11 | 118.3° | 120.0° |
| C8P | C9P | H12 | H13 | 118.5° | 120.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1P | 179.6° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C5 | C4 | O4 | H23 | 180.0° | 89.9° |
| C5 | C6 | C1P | C1 | 179.5° | 179.5° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C5 | C6 | C1 | C2 | 0.4° | 0.5° |
| C5 | C6 | C1 | H1 | 179.7° | 179.8° |
| C5 | C6 | C1P | H22 | 155.0° | 0.0° |
| C1P | C6 | C1 | C2 | 179.9° | 180.0° |
| C1P | C6 | C1 | H1 | 0.1° | 0.3° |
| C1P | C6 | C5 | H3 | 0.4° | 0.2° |
| C6 | C1P | C2P | H21 | 0.9° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | O2 | 179.9° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | O4 | H23 | 0.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | O2 | 180.0° | 179.8° |
| C1 | C6 | C5 | H3 | 179.9° | 179.7° |
| C1 | C6 | C1P | H22 | 25.5° | 179.5° |
| C9P | C10 | C11 | O10 | 120.5° | 120.0° |
| C9P | C10 | C11 | H4 | 119.1° | 120.0° |
| C9P | C10 | O10 | H4 | 119.9° | 120.0° |
| C9P | C10 | C11 | H5 | 180.0° | 59.9° |
| C9P | C10 | C11 | H6 | 60.0° | 60.0° |
| C9P | C10 | C11 | H7 | 60.0° | 180.0° |
| C10 | C9P | C8P | H10 | 158.2° | 60.0° |
| C10 | C9P | C8P | H11 | 39.3° | 60.0° |
| C10 | C9P | H12 | H13 | 118.5° | 120.0° |
| C9P | C10 | O10 | H14 | 180.0° | 60.1° |
| C11 | C10 | O10 | H4 | 119.7° | 120.0° |
| C10 | C11 | H5 | H6 | 120.0° | 119.9° |
| C10 | C11 | H5 | H7 | 120.0° | 120.1° |
| C10 | C11 | H6 | H7 | 120.0° | 120.0° |
| C11 | C10 | C9P | H12 | 171.6° | 55.0° |
| C11 | C10 | C9P | H13 | 52.5° | 65.0° |
| C11 | C10 | O10 | H14 | 59.6° | 60.0° |
| C3 | C2 | C1 | O2 | 179.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.5° | 180.0° |
| C3 | C2 | O2 | H24 | 180.0° | 90.1° |
| O10 | C10 | C11 | H5 | 59.5° | 60.1° |
| O10 | C10 | C11 | H6 | 60.5° | 179.9° |
| O10 | C10 | C11 | H7 | 179.5° | 60.0° |
| O10 | C10 | C9P | H12 | 51.7° | 175.0° |
| O10 | C10 | C9P | H13 | 67.4° | 55.0° |
| C1 | C2 | C3 | H2 | 179.6° | 180.0° |
| C1 | C2 | O2 | H24 | 0.5° | 90.0° |
| O2 | C2 | C1 | H1 | 0.0° | 0.1° |
| O2 | C2 | C3 | H2 | 0.1° | 0.0° |
| H4 | C10 | C11 | H5 | 60.8° | 179.9° |
| H4 | C10 | C11 | H6 | 179.1° | 60.1° |
| H4 | C10 | C11 | H7 | 59.2° | 60.0° |
| H4 | C10 | C9P | H12 | 69.1° | 65.0° |
| H4 | C10 | C9P | H13 | 171.9° | 175.0° |
| H4 | C10 | O10 | H14 | 60.1° | 179.9° |
| H5 | C11 | H6 | H7 | 120.0° | 120.0° |
| H8 | C7P | C8P | H10 | 98.1° | 179.9° |
| H8 | C7P | C8P | H11 | 143.0° | 60.0° |
| H9 | C7P | C8P | H10 | 21.3° | 60.0° |
| H9 | C7P | C8P | H11 | 97.6° | 180.0° |
| H10 | C8P | C9P | H12 | 81.3° | 60.0° |
| H10 | C8P | C9P | H13 | 37.7° | 180.0° |
| H11 | C8P | C9P | H12 | 159.8° | 180.0° |
| H11 | C8P | C9P | H13 | 81.2° | 60.0° |
| H15 | C5P | C4P | H17 | 171.7° | 180.0° |
| H15 | C5P | C4P | H18 | 69.7° | 60.0° |
| H16 | C5P | C4P | H17 | 69.0° | 60.0° |
| H16 | C5P | C4P | H18 | 49.6° | 180.0° |
| H17 | C4P | C3P | H19 | 40.6° | 180.0° |
| H17 | C4P | C3P | H20 | 79.9° | 60.0° |
| H18 | C4P | C3P | H19 | 159.2° | 60.0° |
| H18 | C4P | C3P | H20 | 38.7° | 180.0° |
| H19 | C3P | C2P | H21 | 159.8° | 175.0° |
| H20 | C3P | C2P | H21 | 79.7° | 65.0° |
| H21 | C2P | C1P | H22 | 179.1° | 179.9° |
