R4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C30 | doub | 1.21Å | 1.25Å | |
| O32 | C30 | sing | 1.34Å | 1.25Å | |
| C30 | C29 | sing | 1.51Å | 1.58Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C29 | C33 | sing | 1.53Å | 1.56Å | |
| C29 | C28 | sing | 1.53Å | 1.54Å | |
| C33 | N25 | sing | 1.47Å | 1.50Å | |
| C02 | O03 | sing | 1.43Å | 1.48Å | |
| C02 | C23 | sing | 1.51Å | 1.64Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| O03 | C04 | sing | 1.36Å | 1.41Å | |
| N25 | C23 | sing | 1.35Å | 1.43Å | |
| N25 | C26 | sing | 1.47Å | 1.51Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C04 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| C05 | C06 | doub | 1.37Å | 1.40Å | Aromatic |
| C21 | O20 | sing | 1.35Å | 1.38Å | |
| C21 | C07 | doub | 1.41Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| O20 | C18 | sing | 1.34Å | 1.39Å | |
| CL1 | C15 | sing | 1.74Å | 1.75Å | |
| C07 | C08 | sing | 1.47Å | 1.46Å | |
| C18 | O19 | doub | 1.22Å | 1.21Å | |
| C18 | C17 | sing | 1.40Å | 1.46Å | |
| C08 | C17 | doub | 1.38Å | 1.35Å | |
| C08 | C09 | sing | 1.48Å | 1.48Å | |
| C15 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | F13 | sing | 1.35Å | 1.28Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| O32 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C30 | O32 | 123.7° | 120.0° |
| O31 | C30 | C29 | 118.2° | 120.0° |
| O32 | C30 | C29 | 118.1° | 120.0° |
| C30 | O32 | H21 | 109.5° | 117.0° |
| C30 | C29 | C33 | 109.9° | 109.5° |
| C30 | C29 | C28 | 106.5° | 109.4° |
| C30 | C29 | H18 | 108.6° | 109.5° |
| C01 | C02 | O03 | 108.3° | 109.4° |
| C01 | C02 | C23 | 107.7° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 107.8° | 109.5° |
| C33 | C29 | C28 | 114.0° | 109.3° |
| C29 | C33 | N25 | 116.9° | 108.8° |
| C33 | C29 | H18 | 108.7° | 109.5° |
| C29 | C33 | H19 | 107.6° | 109.6° |
| C29 | C33 | H20 | 107.6° | 109.6° |
| C29 | C28 | C27 | 112.5° | 109.5° |
| C29 | C28 | H16 | 108.7° | 109.5° |
| C29 | C28 | H17 | 108.7° | 109.5° |
| C28 | C29 | H18 | 109.1° | 109.6° |
| C33 | N25 | C23 | 124.4° | 120.7° |
| C33 | N25 | C26 | 112.3° | 118.6° |
| N25 | C33 | H19 | 107.6° | 109.5° |
| N25 | C33 | H20 | 107.6° | 109.6° |
| O03 | C02 | C23 | 117.5° | 109.5° |
| C02 | O03 | C04 | 120.2° | 117.0° |
| O03 | C02 | H4 | 108.5° | 109.5° |
| C02 | C23 | N25 | 123.0° | 120.0° |
| C02 | C23 | O24 | 116.4° | 120.0° |
| C23 | C02 | H4 | 106.7° | 109.5° |
| C28 | C27 | C26 | 113.4° | 109.3° |
| C28 | C27 | H14 | 108.5° | 109.5° |
| C28 | C27 | H15 | 108.5° | 109.5° |
| C27 | C28 | H16 | 108.7° | 109.5° |
| C27 | C28 | H17 | 108.7° | 109.4° |
| O03 | C04 | C22 | 123.5° | 119.7° |
| O03 | C04 | C05 | 119.8° | 119.7° |
| C23 | N25 | C26 | 123.3° | 120.8° |
| N25 | C23 | O24 | 120.6° | 120.0° |
| N25 | C26 | C27 | 113.7° | 108.9° |
| N25 | C26 | H12 | 108.4° | 109.6° |
| N25 | C26 | H13 | 108.4° | 109.7° |
| C27 | C26 | H12 | 108.4° | 109.5° |
| C27 | C26 | H13 | 108.4° | 109.5° |
| C26 | C27 | H14 | 108.5° | 109.5° |
| C26 | C27 | H15 | 108.5° | 109.6° |
| C22 | C04 | C05 | 116.8° | 120.5° |
| C04 | C22 | C21 | 122.6° | 119.8° |
| C04 | C22 | H11 | 118.7° | 120.1° |
| C04 | C05 | C06 | 120.2° | 120.3° |
| C04 | C05 | H5 | 119.9° | 119.8° |
| C22 | C21 | O20 | 119.4° | 120.6° |
| C22 | C21 | C07 | 120.1° | 119.4° |
| C21 | C22 | H11 | 118.7° | 120.1° |
| C05 | C06 | C07 | 123.1° | 119.8° |
| C06 | C05 | H5 | 119.9° | 119.8° |
| C05 | C06 | H6 | 118.4° | 120.1° |
| O20 | C21 | C07 | 120.6° | 120.0° |
| C21 | O20 | C18 | 121.7° | 121.9° |
| C21 | C07 | C06 | 117.2° | 120.2° |
| C21 | C07 | C08 | 118.1° | 118.9° |
| C06 | C07 | C08 | 124.6° | 121.0° |
| C07 | C06 | H6 | 118.5° | 120.1° |
| O20 | C18 | O19 | 116.6° | 119.1° |
| O20 | C18 | C17 | 118.4° | 121.8° |
| CL1 | C15 | C09 | 119.1° | 120.1° |
| CL1 | C15 | C14 | 118.4° | 120.1° |
| C07 | C08 | C17 | 120.5° | 117.8° |
| C07 | C08 | C09 | 122.0° | 121.1° |
| O19 | C18 | C17 | 125.1° | 119.1° |
| C18 | C17 | C08 | 120.2° | 119.5° |
| C18 | C17 | H10 | 119.9° | 120.2° |
| C17 | C08 | C09 | 117.4° | 121.1° |
| C08 | C17 | H10 | 119.9° | 120.2° |
| C08 | C09 | C15 | 121.7° | 120.1° |
| C08 | C09 | C10 | 120.1° | 120.1° |
| C09 | C15 | C14 | 122.5° | 119.8° |
| C15 | C09 | C10 | 118.3° | 119.7° |
| C15 | C14 | C12 | 118.6° | 120.1° |
| C15 | C14 | H9 | 120.7° | 119.9° |
| C09 | C10 | C11 | 121.3° | 119.9° |
| C09 | C10 | H7 | 119.4° | 120.0° |
| C14 | C12 | C11 | 120.1° | 120.3° |
| C14 | C12 | F13 | 119.6° | 119.8° |
| C12 | C14 | H9 | 120.7° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.2° |
| C11 | C10 | H7 | 119.3° | 120.0° |
| C10 | C11 | H8 | 120.4° | 119.9° |
| C11 | C12 | F13 | 120.2° | 119.9° |
| C12 | C11 | H8 | 120.4° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H12 | C26 | H13 | 109.5° | 109.6° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H19 | C33 | H20 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C30 | O32 | C29 | 179.9° | 180.0° |
| O31 | C30 | C29 | C33 | 14.5° | 0.0° |
| O31 | C30 | C29 | C28 | 138.4° | 119.8° |
| O31 | C30 | C29 | H18 | 104.3° | 120.1° |
| O31 | C30 | O32 | H21 | 0.0° | 0.0° |
| O32 | C30 | C29 | C33 | 165.4° | 180.0° |
| O32 | C30 | C29 | C28 | 41.5° | 60.2° |
| O32 | C30 | C29 | H18 | 75.8° | 59.9° |
| C30 | C29 | C33 | C28 | 119.4° | 119.9° |
| C30 | C29 | C33 | H18 | 118.7° | 120.1° |
| C30 | C29 | C28 | H18 | 117.0° | 120.1° |
| C30 | C29 | C33 | N25 | 169.7° | 174.6° |
| C30 | C29 | C28 | C27 | 140.3° | 178.7° |
| C30 | C29 | C28 | H16 | 19.8° | 58.7° |
| C30 | C29 | C28 | H17 | 99.3° | 61.3° |
| C30 | C29 | C33 | H19 | 69.2° | 65.7° |
| C30 | C29 | C33 | H20 | 48.7° | 54.7° |
| C29 | C30 | O32 | H21 | 179.8° | 180.0° |
| C01 | C02 | O03 | C23 | 122.2° | 120.0° |
| C01 | C02 | O03 | H4 | 116.8° | 120.0° |
| C01 | C02 | C23 | H4 | 115.5° | 120.0° |
| C01 | C02 | O03 | C04 | 163.0° | 84.4° |
| C01 | C02 | C23 | N25 | 86.3° | 70.2° |
| C01 | C02 | C23 | O24 | 94.5° | 109.9° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C33 | C29 | C28 | H18 | 121.7° | 120.0° |
| C29 | C33 | N25 | H19 | 121.1° | 119.8° |
| C29 | C33 | N25 | H20 | 121.1° | 119.9° |
| C33 | C29 | C28 | C27 | 19.0° | 61.4° |
| C29 | C33 | N25 | C23 | 156.6° | 126.4° |
| C29 | C33 | N25 | C26 | 23.3° | 53.6° |
| C33 | C29 | C28 | H16 | 101.5° | 178.6° |
| C33 | C29 | C28 | H17 | 139.4° | 58.6° |
| C29 | C33 | H19 | H20 | 116.7° | 120.4° |
| C28 | C29 | C33 | N25 | 50.3° | 54.7° |
| C29 | C28 | C27 | H16 | 120.4° | 120.0° |
| C29 | C28 | C27 | H17 | 120.4° | 120.0° |
| C29 | C28 | C27 | C26 | 32.8° | 61.3° |
| C29 | C28 | C27 | H14 | 87.7° | 58.6° |
| C29 | C28 | C27 | H15 | 153.4° | 178.6° |
| C29 | C28 | H16 | H17 | 118.6° | 120.0° |
| C28 | C29 | C33 | H19 | 171.3° | 174.5° |
| C28 | C29 | C33 | H20 | 70.8° | 65.1° |
| C33 | N25 | C23 | C02 | 0.5° | 174.4° |
| C33 | N25 | C23 | C26 | 179.9° | 179.9° |
| C33 | N25 | C23 | O24 | 179.6° | 5.6° |
| C33 | N25 | C26 | C27 | 30.1° | 53.5° |
| C33 | N25 | C26 | H12 | 90.6° | 66.3° |
| C33 | N25 | C26 | H13 | 150.7° | 173.4° |
| N25 | C33 | C29 | H18 | 71.6° | 65.3° |
| N25 | C33 | H19 | H20 | 116.6° | 120.3° |
| O03 | C02 | C23 | H4 | 122.0° | 120.1° |
| O03 | C02 | C23 | N25 | 151.1° | 169.9° |
| O03 | C02 | C23 | O24 | 28.0° | 10.1° |
| C02 | O03 | C04 | C22 | 14.6° | 4.6° |
| C02 | O03 | C04 | C05 | 165.8° | 175.7° |
| O03 | C02 | C01 | H1 | 180.0° | 55.0° |
| O03 | C02 | C01 | H2 | 60.0° | 175.1° |
| O03 | C02 | C01 | H3 | 60.0° | 65.0° |
| C23 | C02 | O03 | C04 | 40.8° | 155.6° |
| C02 | C23 | N25 | O24 | 179.1° | 180.0° |
| C02 | C23 | N25 | C26 | 179.4° | 5.5° |
| C23 | C02 | C01 | H1 | 52.0° | 175.0° |
| C23 | C02 | C01 | H2 | 68.1° | 65.0° |
| C23 | C02 | C01 | H3 | 172.0° | 54.9° |
| C28 | C27 | C26 | N25 | 61.3° | 54.7° |
| C28 | C27 | C26 | H14 | 120.6° | 119.9° |
| C28 | C27 | C26 | H15 | 120.6° | 120.0° |
| C28 | C27 | C26 | H12 | 59.3° | 65.2° |
| C28 | C27 | C26 | H13 | 178.0° | 174.6° |
| C28 | C27 | H14 | H15 | 118.2° | 120.1° |
| C27 | C28 | H16 | H17 | 118.6° | 120.0° |
| C27 | C28 | C29 | H18 | 102.7° | 58.6° |
| O03 | C04 | C22 | C05 | 179.6° | 179.8° |
| O03 | C04 | C22 | C21 | 179.8° | 179.7° |
| O03 | C04 | C05 | C06 | 179.9° | 179.8° |
| C04 | O03 | C02 | H4 | 80.2° | 35.6° |
| O03 | C04 | C05 | H5 | 0.1° | 0.3° |
| O03 | C04 | C22 | H11 | 0.2° | 0.2° |
| C23 | N25 | C26 | C27 | 150.0° | 126.4° |
| N25 | C23 | C02 | H4 | 29.2° | 49.8° |
| C23 | N25 | C26 | H12 | 89.4° | 113.8° |
| C23 | N25 | C26 | H13 | 29.4° | 6.5° |
| C23 | N25 | C33 | H19 | 35.5° | 6.6° |
| C23 | N25 | C33 | H20 | 82.3° | 113.8° |
| C26 | N25 | C23 | O24 | 0.3° | 174.5° |
| N25 | C26 | C27 | H12 | 120.6° | 119.8° |
| N25 | C26 | C27 | H13 | 120.6° | 119.9° |
| N25 | C26 | H12 | H13 | 118.1° | 120.4° |
| N25 | C26 | C27 | H14 | 59.2° | 65.3° |
| N25 | C26 | C27 | H15 | 178.1° | 174.7° |
| C26 | N25 | C33 | H19 | 144.4° | 173.3° |
| C26 | N25 | C33 | H20 | 97.8° | 66.3° |
| O24 | C23 | C02 | H4 | 150.0° | 130.1° |
| C27 | C26 | H12 | H13 | 118.1° | 120.2° |
| C26 | C27 | H14 | H15 | 118.2° | 120.1° |
| C26 | C27 | C28 | H16 | 153.3° | 178.7° |
| C26 | C27 | C28 | H17 | 87.6° | 58.7° |
| C04 | C22 | C21 | H11 | 180.0° | 180.0° |
| C22 | C04 | C05 | C06 | 0.3° | 0.0° |
| C04 | C22 | C21 | O20 | 179.8° | 179.9° |
| C04 | C22 | C21 | C07 | 0.7° | 0.0° |
| C22 | C04 | C05 | H5 | 179.7° | 179.9° |
| C05 | C04 | C22 | C21 | 0.6° | 0.0° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C05 | C04 | C22 | H11 | 179.4° | 180.0° |
| C22 | C21 | O20 | C07 | 179.5° | 179.9° |
| C22 | C21 | C07 | C06 | 0.3° | 0.0° |
| C22 | C21 | O20 | C18 | 173.9° | 180.0° |
| C22 | C21 | C07 | C08 | 179.8° | 180.0° |
| C05 | C06 | C07 | C21 | 0.0° | 0.0° |
| C05 | C06 | C07 | H6 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 179.8° | 180.0° |
| O20 | C21 | C07 | C06 | 179.9° | 179.9° |
| O20 | C21 | C07 | C08 | 0.3° | 0.1° |
| C21 | O20 | C18 | O19 | 172.9° | 179.9° |
| C21 | O20 | C18 | C17 | 7.0° | 0.1° |
| O20 | C21 | C22 | H11 | 0.2° | 0.1° |
| C21 | C07 | C06 | C08 | 179.9° | 180.0° |
| C07 | C21 | O20 | C18 | 5.7° | 0.1° |
| C21 | C07 | C08 | C17 | 4.8° | 0.1° |
| C21 | C07 | C08 | C09 | 177.8° | 179.9° |
| C21 | C07 | C06 | H6 | 180.0° | 180.0° |
| C07 | C21 | C22 | H11 | 179.3° | 180.0° |
| C06 | C07 | C08 | C17 | 175.4° | 179.9° |
| C06 | C07 | C08 | C09 | 2.1° | 0.0° |
| C07 | C06 | C05 | H5 | 179.9° | 179.9° |
| O20 | C18 | O19 | C17 | 179.9° | 180.0° |
| O20 | C18 | C17 | C08 | 2.3° | 0.1° |
| O20 | C18 | C17 | H10 | 177.7° | 180.0° |
| CL1 | C15 | C09 | C08 | 0.1° | 0.0° |
| CL1 | C15 | C09 | C14 | 180.0° | 179.7° |
| CL1 | C15 | C09 | C10 | 180.0° | 179.7° |
| CL1 | C15 | C14 | C12 | 180.0° | 179.7° |
| CL1 | C15 | C14 | H9 | 0.0° | 0.0° |
| C07 | C08 | C17 | C18 | 3.4° | 0.1° |
| C07 | C08 | C17 | C09 | 177.5° | 180.0° |
| C07 | C08 | C09 | C15 | 77.0° | 74.7° |
| C07 | C08 | C09 | C10 | 103.1° | 105.0° |
| C08 | C07 | C06 | H6 | 0.2° | 0.0° |
| C07 | C08 | C17 | H10 | 176.6° | 180.0° |
| O19 | C18 | C17 | C08 | 177.6° | 180.0° |
| O19 | C18 | C17 | H10 | 2.4° | 0.0° |
| C18 | C17 | C08 | H10 | 180.0° | 180.0° |
| C18 | C17 | C08 | C09 | 179.0° | 180.0° |
| C17 | C08 | C09 | C15 | 100.5° | 105.3° |
| C17 | C08 | C09 | C10 | 79.4° | 75.0° |
| C08 | C09 | C15 | C10 | 179.9° | 179.7° |
| C08 | C09 | C15 | C14 | 179.9° | 179.7° |
| C08 | C09 | C10 | C11 | 179.9° | 180.0° |
| C08 | C09 | C10 | H7 | 0.1° | 0.1° |
| C09 | C08 | C17 | H10 | 1.0° | 0.0° |
| C09 | C15 | C14 | C12 | 0.0° | 0.5° |
| C15 | C09 | C10 | C11 | 0.0° | 0.3° |
| C15 | C09 | C10 | H7 | 180.0° | 179.8° |
| C09 | C15 | C14 | H9 | 180.0° | 179.7° |
| C14 | C15 | C09 | C10 | 0.0° | 0.6° |
| C15 | C14 | C12 | H9 | 180.0° | 179.7° |
| C15 | C14 | C12 | C11 | 0.0° | 0.2° |
| C15 | C14 | C12 | F13 | 180.0° | 179.8° |
| C09 | C10 | C11 | H7 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.1° |
| C09 | C10 | C11 | H8 | 180.0° | 180.0° |
| C14 | C12 | C11 | C10 | 0.0° | 0.1° |
| C14 | C12 | C11 | F13 | 179.9° | 180.0° |
| C14 | C12 | C11 | H8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | F13 | 180.0° | 179.9° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C11 | C12 | C14 | H9 | 180.0° | 180.0° |
| F13 | C12 | C11 | H8 | 0.0° | 0.0° |
| F13 | C12 | C14 | H9 | 0.0° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 62.8° | 65.0° |
| H2 | C01 | C02 | H4 | 177.2° | 55.0° |
| H3 | C01 | C02 | H4 | 57.2° | 175.0° |
| H5 | C05 | C06 | H6 | 0.0° | 0.0° |
| H7 | C10 | C11 | H8 | 0.0° | 0.0° |
| H12 | C26 | C27 | H14 | 179.8° | 174.9° |
| H12 | C26 | C27 | H15 | 61.3° | 54.8° |
| H13 | C26 | C27 | H14 | 61.4° | 54.7° |
| H13 | C26 | C27 | H15 | 57.5° | 65.4° |
| H14 | C27 | C28 | H16 | 32.7° | 61.4° |
| H14 | C27 | C28 | H17 | 151.8° | 178.6° |
| H15 | C27 | C28 | H16 | 86.2° | 58.6° |
| H15 | C27 | C28 | H17 | 33.0° | 61.4° |
| H16 | C28 | C29 | H18 | 136.8° | 61.4° |
| H17 | C28 | C29 | H18 | 17.7° | 178.6° |
| H18 | C29 | C33 | H19 | 49.4° | 54.5° |
| H18 | C29 | C33 | H20 | 167.4° | 174.8° |
