REH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | sing | 1.54Å | 1.52Å | |
| C09 | C06 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.54Å | 1.52Å | |
| F16 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C06 | C10 | sing | 1.50Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.32Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | N04 | sing | 1.40Å | 1.50Å | |
| C15 | C14 | sing | 1.40Å | 1.46Å | Aromatic |
| C05 | N04 | sing | 1.47Å | 1.46Å | |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C06 | 88.2° | 86.8° |
| C09 | C08 | C07 | 86.0° | 87.3° |
| C09 | C08 | H8 | 115.0° | 113.6° |
| C09 | C08 | H9 | 115.0° | 113.7° |
| C08 | C09 | H10 | 114.5° | 113.7° |
| C08 | C09 | H11 | 114.5° | 113.7° |
| C09 | C06 | C07 | 85.5° | 88.0° |
| C09 | C06 | C10 | 103.7° | 116.0° |
| C09 | C06 | C05 | 119.3° | 115.8° |
| C06 | C09 | H10 | 114.5° | 113.7° |
| C06 | C09 | H11 | 114.5° | 113.7° |
| C08 | C07 | C06 | 88.1° | 86.8° |
| C08 | C07 | H6 | 114.5° | 113.7° |
| C08 | C07 | H7 | 114.5° | 113.7° |
| C07 | C08 | H8 | 115.0° | 113.6° |
| C07 | C08 | H9 | 115.0° | 113.6° |
| F16 | C11 | C12 | 124.1° | 119.9° |
| F16 | C11 | C10 | 113.4° | 119.9° |
| C12 | C11 | C10 | 122.5° | 120.2° |
| C11 | C12 | C13 | 119.5° | 119.8° |
| C11 | C12 | H12 | 120.2° | 120.1° |
| C11 | C10 | C06 | 129.6° | 131.6° |
| C11 | C10 | C15 | 118.7° | 120.3° |
| C07 | C06 | C10 | 139.6° | 115.8° |
| C07 | C06 | C05 | 105.3° | 115.7° |
| C06 | C07 | H6 | 114.5° | 113.7° |
| C06 | C07 | H7 | 114.5° | 113.7° |
| C10 | C06 | C05 | 103.8° | 105.5° |
| C06 | C10 | C15 | 111.7° | 108.1° |
| C06 | C05 | N04 | 103.6° | 104.8° |
| C06 | C05 | H4 | 110.9° | 110.4° |
| C06 | C05 | H5 | 110.9° | 110.5° |
| C12 | C13 | C14 | 118.6° | 120.2° |
| C13 | C12 | H12 | 120.3° | 120.1° |
| C12 | C13 | H13 | 120.7° | 119.9° |
| C10 | C15 | N04 | 106.7° | 111.6° |
| C10 | C15 | C14 | 122.1° | 119.0° |
| C13 | C14 | C15 | 118.6° | 120.5° |
| C14 | C13 | H13 | 120.7° | 119.9° |
| C13 | C14 | H14 | 120.7° | 119.8° |
| N04 | C15 | C14 | 131.2° | 129.3° |
| C15 | N04 | C05 | 109.1° | 109.9° |
| C15 | N04 | C02 | 128.4° | 125.0° |
| C15 | C14 | H14 | 120.7° | 119.8° |
| C05 | N04 | C02 | 122.5° | 125.0° |
| N04 | C05 | H4 | 110.9° | 110.4° |
| N04 | C05 | H5 | 110.9° | 110.3° |
| N04 | C02 | C01 | 121.4° | 120.0° |
| N04 | C02 | O03 | 118.1° | 120.0° |
| C01 | C02 | O03 | 120.5° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.5° | 110.3° |
| H6 | C07 | H7 | 109.5° | 112.9° |
| H8 | C08 | H9 | 109.5° | 112.8° |
| H10 | C09 | H11 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C06 | H10 | 116.2° | 114.5° |
| C08 | C09 | C06 | H11 | 116.2° | 114.5° |
| C09 | C08 | C07 | H8 | 115.7° | 114.6° |
| C09 | C08 | C07 | H9 | 115.8° | 114.7° |
| C08 | C09 | C06 | C07 | 25.8° | 24.9° |
| C08 | C09 | C06 | C10 | 166.0° | 142.8° |
| C08 | C09 | C06 | C05 | 79.2° | 92.8° |
| C09 | C08 | C07 | H6 | 90.3° | 139.2° |
| C09 | C08 | C07 | H7 | 142.1° | 89.7° |
| C09 | C08 | H8 | H9 | 131.2° | 131.2° |
| C08 | C09 | H10 | H11 | 130.1° | 131.4° |
| C09 | C06 | C10 | C11 | 67.8° | 50.3° |
| C09 | C06 | C07 | C10 | 105.9° | 118.0° |
| C09 | C06 | C07 | C05 | 119.2° | 117.8° |
| C09 | C06 | C10 | C05 | 125.4° | 129.6° |
| C09 | C06 | C10 | C15 | 112.2° | 129.6° |
| C09 | C06 | C05 | N04 | 93.9° | 129.7° |
| C09 | C06 | C05 | H4 | 147.0° | 111.4° |
| C09 | C06 | C05 | H5 | 25.1° | 10.9° |
| C09 | C06 | C07 | H6 | 90.4° | 139.4° |
| C09 | C06 | C07 | H7 | 142.0° | 89.6° |
| C06 | C09 | C08 | H8 | 141.7° | 89.8° |
| C06 | C09 | C08 | H9 | 89.8° | 139.4° |
| C06 | C09 | H10 | H11 | 130.1° | 131.3° |
| C08 | C07 | C06 | H6 | 116.2° | 114.5° |
| C08 | C07 | C06 | H7 | 116.2° | 114.6° |
| C08 | C07 | C06 | C10 | 131.7° | 142.9° |
| C08 | C07 | C06 | C05 | 93.4° | 92.9° |
| C08 | C07 | H6 | H7 | 130.2° | 131.5° |
| C07 | C08 | H8 | H9 | 131.2° | 131.1° |
| C07 | C08 | C09 | H10 | 142.2° | 89.7° |
| C07 | C08 | C09 | H11 | 90.3° | 139.3° |
| F16 | C11 | C12 | C10 | 179.6° | 180.0° |
| F16 | C11 | C10 | C06 | 0.3° | 0.0° |
| F16 | C11 | C12 | C13 | 179.7° | 180.0° |
| F16 | C11 | C10 | C15 | 179.7° | 179.9° |
| F16 | C11 | C12 | H12 | 0.3° | 0.1° |
| C12 | C11 | C10 | C06 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C10 | C06 | C07 | 31.6° | 50.8° |
| C11 | C10 | C06 | C15 | 180.0° | 179.9° |
| C11 | C10 | C06 | C05 | 166.8° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | N04 | 179.6° | 179.9° |
| C11 | C10 | C15 | C14 | 0.0° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C07 | C06 | C10 | C05 | 135.3° | 129.3° |
| C07 | C06 | C10 | C15 | 148.4° | 129.3° |
| C07 | C06 | C05 | N04 | 172.6° | 129.4° |
| C07 | C06 | C05 | H4 | 53.5° | 10.5° |
| C07 | C06 | C05 | H5 | 68.4° | 111.8° |
| C06 | C07 | H6 | H7 | 130.1° | 131.4° |
| C06 | C07 | C08 | H8 | 141.7° | 89.9° |
| C06 | C07 | C08 | H9 | 89.8° | 139.5° |
| C07 | C06 | C09 | H10 | 142.1° | 89.6° |
| C07 | C06 | C09 | H11 | 90.4° | 139.5° |
| C06 | C10 | C15 | N04 | 0.4° | 0.0° |
| C06 | C10 | C15 | C14 | 180.0° | 179.9° |
| C10 | C06 | C05 | N04 | 20.8° | 0.0° |
| C10 | C06 | C05 | H4 | 98.3° | 118.9° |
| C10 | C06 | C05 | H5 | 139.8° | 118.8° |
| C10 | C06 | C07 | H6 | 15.6° | 102.6° |
| C10 | C06 | C07 | H7 | 112.1° | 28.4° |
| C10 | C06 | C09 | H10 | 77.8° | 28.3° |
| C10 | C06 | C09 | H11 | 49.8° | 102.6° |
| C05 | C06 | C10 | C15 | 13.2° | 0.1° |
| C06 | C05 | N04 | C15 | 22.2° | 0.0° |
| C06 | C05 | N04 | H4 | 119.1° | 118.9° |
| C06 | C05 | N04 | H5 | 119.1° | 119.0° |
| C06 | C05 | N04 | C02 | 156.4° | 179.9° |
| C06 | C05 | H4 | H5 | 122.8° | 122.4° |
| C05 | C06 | C07 | H6 | 150.4° | 21.6° |
| C05 | C06 | C07 | H7 | 22.8° | 152.6° |
| C05 | C06 | C09 | H10 | 37.0° | 152.7° |
| C05 | C06 | C09 | H11 | 164.6° | 21.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C10 | C15 | C14 | C13 | 0.0° | 0.1° |
| C10 | C15 | N04 | C14 | 179.6° | 180.0° |
| C10 | C15 | N04 | C05 | 14.6° | 0.0° |
| C10 | C15 | N04 | C02 | 164.0° | 179.9° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N04 | 179.6° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C15 | N04 | C05 | C02 | 178.6° | 179.9° |
| C15 | N04 | C02 | C01 | 0.9° | 0.1° |
| C15 | N04 | C02 | O03 | 179.4° | 179.9° |
| C15 | N04 | C05 | H4 | 96.8° | 118.9° |
| C15 | N04 | C05 | H5 | 141.3° | 118.9° |
| N04 | C15 | C14 | H14 | 0.4° | 0.0° |
| C14 | C15 | N04 | C05 | 165.8° | 180.0° |
| C14 | C15 | N04 | C02 | 15.6° | 0.1° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C05 | N04 | C02 | C01 | 179.3° | 180.0° |
| C05 | N04 | C02 | O03 | 1.0° | 0.0° |
| N04 | C05 | H4 | H5 | 122.7° | 122.2° |
| N04 | C02 | C01 | O03 | 179.7° | 180.0° |
| N04 | C02 | C01 | H1 | 179.7° | 180.0° |
| N04 | C02 | C01 | H2 | 60.3° | 60.0° |
| N04 | C02 | C01 | H3 | 59.7° | 60.0° |
| C02 | N04 | C05 | H4 | 84.5° | 61.0° |
| C02 | N04 | C05 | H5 | 37.4° | 61.2° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| O03 | C02 | C01 | H1 | 0.0° | 0.1° |
| O03 | C02 | C01 | H2 | 120.0° | 120.0° |
| O03 | C02 | C01 | H3 | 120.0° | 119.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H6 | C07 | C08 | H8 | 25.5° | 24.6° |
| H6 | C07 | C08 | H9 | 153.9° | 106.1° |
| H7 | C07 | C08 | H8 | 102.2° | 155.6° |
| H7 | C07 | C08 | H9 | 26.3° | 25.0° |
| H8 | C08 | C09 | H10 | 102.1° | 155.6° |
| H8 | C08 | C09 | H11 | 25.5° | 24.6° |
| H9 | C08 | C09 | H10 | 26.4° | 24.8° |
| H9 | C08 | C09 | H11 | 154.0° | 106.2° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
