0DU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.48Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N16 | C15 | sing | 1.46Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C15 | C27 | sing | 1.51Å | 1.57Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | C17 | sing | 1.48Å | 1.52Å | |
| C17 | O18 | doub | 1.22Å | 1.22Å | |
| C17 | N16 | sing | 1.35Å | 1.39Å | |
| C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | CL1 | sing | 1.74Å | 1.69Å | |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C02 | C01 | sing | 1.51Å | 1.50Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C03 | C02 | doub | 1.35Å | 1.37Å | |
| C02 | N34 | sing | 1.36Å | 1.39Å | |
| C04 | C03 | sing | 1.40Å | 1.44Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C04 | C09 | doub | 1.39Å | 1.36Å | |
| F06 | C05 | sing | 1.40Å | 1.36Å | |
| F08 | C05 | sing | 1.40Å | 1.34Å | |
| C05 | F07 | sing | 1.40Å | 1.32Å | |
| C09 | C32 | sing | 1.42Å | 1.48Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C25 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | CL2 | sing | 1.74Å | 1.72Å | |
| O28 | C27 | doub | 1.21Å | 1.25Å | |
| C27 | O29 | sing | 1.34Å | 1.24Å | |
| O29 | HO29 | sing | 0.97Å | 0.95Å | |
| C31 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | N34 | sing | 1.35Å | 1.43Å | |
| C32 | O33 | doub | 1.22Å | 1.21Å | |
| N34 | C35 | sing | 1.46Å | 1.47Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C35 | H35B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C10 | C09 | 122.2° | 120.1° |
| C31 | C10 | C11 | 116.3° | 119.7° |
| C10 | C31 | C30 | 121.6° | 119.8° |
| C10 | C31 | H31 | 119.2° | 120.0° |
| C09 | C10 | C11 | 121.4° | 120.1° |
| C10 | C09 | C04 | 131.5° | 120.5° |
| C10 | C09 | C32 | 111.5° | 120.5° |
| C10 | C11 | C12 | 121.8° | 119.9° |
| C10 | C11 | H11 | 119.1° | 120.0° |
| C30 | C13 | C14 | 122.9° | 119.8° |
| C30 | C13 | C12 | 115.5° | 120.3° |
| C13 | C30 | C31 | 122.5° | 120.1° |
| C13 | C30 | H30 | 118.8° | 120.0° |
| C14 | C13 | C12 | 121.6° | 119.9° |
| C13 | C14 | C15 | 114.3° | 109.5° |
| C13 | C14 | H14 | 108.3° | 109.4° |
| C13 | C14 | H14A | 108.3° | 109.4° |
| C13 | C12 | C11 | 122.4° | 120.1° |
| C13 | C12 | H12 | 118.8° | 119.9° |
| N16 | C15 | C14 | 111.1° | 109.5° |
| N16 | C15 | C27 | 110.4° | 109.4° |
| N16 | C15 | H15 | 110.2° | 109.4° |
| C15 | N16 | C17 | 121.8° | 120.0° |
| C15 | N16 | HN16 | 119.1° | 120.0° |
| C14 | C15 | C27 | 106.5° | 109.5° |
| C14 | C15 | H15 | 109.4° | 109.5° |
| C15 | C14 | H14 | 108.2° | 109.5° |
| C15 | C14 | H14A | 108.2° | 109.5° |
| C27 | C15 | H15 | 109.1° | 109.5° |
| C15 | C27 | O28 | 115.2° | 120.0° |
| C15 | C27 | O29 | 116.5° | 120.0° |
| C19 | C17 | O18 | 118.3° | 120.0° |
| C19 | C17 | N16 | 116.8° | 120.0° |
| C17 | C19 | C20 | 121.7° | 120.2° |
| C17 | C19 | C25 | 123.0° | 120.1° |
| O18 | C17 | N16 | 124.8° | 120.0° |
| C17 | N16 | HN16 | 119.1° | 120.0° |
| C22 | C20 | C19 | 123.2° | 119.8° |
| C22 | C20 | CL1 | 117.7° | 120.1° |
| C20 | C22 | C23 | 119.4° | 120.2° |
| C20 | C22 | H22 | 120.3° | 119.9° |
| C19 | C20 | CL1 | 119.1° | 120.1° |
| C20 | C19 | C25 | 115.3° | 119.7° |
| C23 | C22 | H22 | 120.3° | 119.9° |
| C22 | C23 | C24 | 119.3° | 120.3° |
| C22 | C23 | H23 | 120.3° | 119.9° |
| C23 | C24 | C25 | 119.2° | 120.2° |
| C23 | C24 | H24 | 120.4° | 119.9° |
| C24 | C23 | H23 | 120.3° | 119.8° |
| C25 | C24 | H24 | 120.4° | 119.9° |
| C24 | C25 | C19 | 123.5° | 119.8° |
| C24 | C25 | CL2 | 116.5° | 120.1° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.4° | 109.4° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C01 | C02 | C03 | 123.6° | 119.5° |
| C01 | C02 | N34 | 118.0° | 119.4° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.4° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.4° |
| C03 | C02 | N34 | 118.5° | 121.1° |
| C02 | C03 | C04 | 120.6° | 120.1° |
| C02 | C03 | H03 | 119.7° | 119.9° |
| C02 | N34 | C32 | 122.8° | 121.0° |
| C02 | N34 | C35 | 119.9° | 119.5° |
| C04 | C03 | H03 | 119.7° | 120.0° |
| C03 | C04 | C05 | 116.5° | 120.5° |
| C03 | C04 | C09 | 123.3° | 119.0° |
| C05 | C04 | C09 | 120.1° | 120.5° |
| C04 | C05 | F06 | 112.1° | 109.5° |
| C04 | C05 | F08 | 112.6° | 109.5° |
| C04 | C05 | F07 | 116.7° | 109.5° |
| C04 | C09 | C32 | 116.9° | 119.0° |
| F06 | C05 | F08 | 104.1° | 109.5° |
| F06 | C05 | F07 | 104.8° | 109.5° |
| F08 | C05 | F07 | 105.4° | 109.4° |
| C09 | C32 | N34 | 117.8° | 119.8° |
| C09 | C32 | O33 | 124.5° | 120.1° |
| C12 | C11 | H11 | 119.1° | 120.1° |
| C11 | C12 | H12 | 118.8° | 119.9° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| C19 | C25 | CL2 | 119.9° | 120.1° |
| O28 | C27 | O29 | 128.0° | 120.0° |
| C27 | O29 | HO29 | 109.5° | 117.0° |
| C31 | C30 | H30 | 118.8° | 119.9° |
| C30 | C31 | H31 | 119.2° | 120.1° |
| N34 | C32 | O33 | 117.7° | 120.0° |
| C32 | N34 | C35 | 117.3° | 119.5° |
| N34 | C35 | H35 | 109.5° | 109.5° |
| N34 | C35 | H35A | 109.4° | 109.5° |
| N34 | C35 | H35B | 109.4° | 109.5° |
| H35 | C35 | H35A | 109.5° | 109.5° |
| H35 | C35 | H35B | 109.5° | 109.5° |
| H35A | C35 | H35B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C10 | C09 | C11 | 177.5° | 179.7° |
| C10 | C31 | C30 | C13 | 1.0° | 0.5° |
| C31 | C10 | C09 | C04 | 99.7° | 65.3° |
| C31 | C10 | C09 | C32 | 83.0° | 114.7° |
| C31 | C10 | C11 | C12 | 1.5° | 0.2° |
| C31 | C10 | C11 | H11 | 178.5° | 179.7° |
| C10 | C31 | C30 | H31 | 180.0° | 180.0° |
| C10 | C31 | C30 | H30 | 179.0° | 179.7° |
| C10 | C09 | C04 | C03 | 178.6° | 179.9° |
| C10 | C09 | C04 | C05 | 5.2° | 0.0° |
| C10 | C09 | C04 | C32 | 177.2° | 180.0° |
| C09 | C10 | C11 | C12 | 179.2° | 179.9° |
| C09 | C10 | C11 | H11 | 0.8° | 0.0° |
| C09 | C10 | C31 | C30 | 179.2° | 179.7° |
| C09 | C10 | C31 | H31 | 0.8° | 0.3° |
| C10 | C09 | C32 | N34 | 178.6° | 179.7° |
| C10 | C09 | C32 | O33 | 2.2° | 0.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.1° |
| C11 | C10 | C09 | C04 | 82.8° | 115.0° |
| C11 | C10 | C09 | C32 | 94.5° | 65.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.1° | 180.0° |
| C11 | C10 | C31 | C30 | 1.6° | 0.0° |
| C11 | C10 | C31 | H31 | 178.4° | 180.0° |
| C30 | C13 | C14 | C12 | 179.7° | 179.4° |
| C30 | C13 | C14 | C15 | 128.4° | 89.4° |
| C30 | C13 | C12 | C11 | 0.2° | 0.6° |
| C30 | C13 | C12 | H12 | 179.7° | 179.4° |
| C30 | C13 | C14 | H14 | 110.9° | 30.6° |
| C30 | C13 | C14 | H14A | 7.7° | 150.5° |
| C13 | C30 | C31 | H30 | 180.0° | 179.8° |
| C13 | C30 | C31 | H31 | 179.0° | 179.5° |
| C13 | C14 | C15 | N16 | 75.3° | 65.0° |
| C13 | C14 | C15 | H14 | 120.7° | 120.0° |
| C13 | C14 | C15 | H14A | 120.7° | 120.0° |
| C13 | C14 | C15 | C27 | 164.4° | 175.0° |
| C13 | C14 | C15 | H15 | 46.6° | 55.0° |
| C14 | C13 | C12 | C11 | 179.5° | 180.0° |
| C14 | C13 | C12 | H12 | 0.6° | 0.0° |
| C13 | C14 | H14 | H14A | 117.8° | 119.9° |
| C14 | C13 | C30 | C31 | 179.4° | 179.8° |
| C14 | C13 | C30 | H30 | 0.6° | 0.0° |
| C12 | C13 | C14 | C15 | 51.9° | 90.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 179.1° | 180.0° |
| C12 | C13 | C14 | H14 | 68.8° | 150.0° |
| C12 | C13 | C14 | H14A | 172.7° | 30.1° |
| C12 | C13 | C30 | C31 | 0.3° | 0.8° |
| C12 | C13 | C30 | H30 | 179.7° | 179.4° |
| N16 | C15 | C14 | C27 | 120.3° | 120.0° |
| N16 | C15 | C14 | H15 | 121.9° | 120.0° |
| N16 | C15 | C27 | H15 | 121.3° | 119.9° |
| C15 | N16 | C17 | C19 | 175.5° | 180.0° |
| C15 | N16 | C17 | O18 | 6.5° | 0.1° |
| C15 | N16 | C17 | HN16 | 180.0° | 179.9° |
| N16 | C15 | C14 | H14 | 164.0° | 175.0° |
| N16 | C15 | C14 | H14A | 45.5° | 55.0° |
| N16 | C15 | C27 | O28 | 1.2° | 0.1° |
| N16 | C15 | C27 | O29 | 175.8° | 180.0° |
| C14 | C15 | C27 | H15 | 118.0° | 120.0° |
| C14 | C15 | N16 | C17 | 119.5° | 155.0° |
| C15 | C14 | H14 | H14A | 117.8° | 120.0° |
| C14 | C15 | N16 | HN16 | 60.5° | 25.0° |
| C14 | C15 | C27 | O28 | 119.6° | 120.0° |
| C14 | C15 | C27 | O29 | 55.0° | 60.0° |
| C27 | C15 | N16 | C17 | 122.6° | 85.0° |
| C27 | C15 | C14 | H14 | 43.7° | 55.0° |
| C27 | C15 | C14 | H14A | 74.9° | 65.0° |
| C27 | C15 | N16 | HN16 | 57.4° | 95.1° |
| C15 | C27 | O28 | O29 | 173.8° | 179.9° |
| C15 | C27 | O29 | HO29 | 173.8° | 180.0° |
| H15 | C15 | N16 | C17 | 1.9° | 35.0° |
| H15 | C15 | C14 | H14 | 74.1° | 65.0° |
| H15 | C15 | C14 | H14A | 167.4° | 175.0° |
| H15 | C15 | N16 | HN16 | 178.1° | 145.0° |
| H15 | C15 | C27 | O28 | 122.5° | 120.0° |
| H15 | C15 | C27 | O29 | 63.0° | 60.1° |
| C19 | C17 | O18 | N16 | 178.0° | 179.9° |
| C17 | C19 | C20 | C22 | 179.6° | 179.7° |
| C17 | C19 | C20 | C25 | 179.2° | 180.0° |
| C17 | C19 | C20 | CL1 | 0.2° | 0.0° |
| C17 | C19 | C25 | C24 | 179.5° | 179.4° |
| C19 | C17 | N16 | HN16 | 4.5° | 0.1° |
| C17 | C19 | C25 | CL2 | 0.3° | 0.0° |
| O18 | C17 | C19 | C20 | 80.3° | 89.9° |
| O18 | C17 | N16 | HN16 | 173.5° | 180.0° |
| O18 | C17 | C19 | C25 | 100.5° | 90.1° |
| N16 | C17 | C19 | C20 | 101.5° | 90.0° |
| N16 | C17 | C19 | C25 | 77.7° | 90.0° |
| C22 | C20 | C19 | CL1 | 179.8° | 179.8° |
| C20 | C22 | C23 | H22 | 180.0° | 180.0° |
| C20 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C20 | C19 | C25 | 0.4° | 0.3° |
| C20 | C22 | C23 | H23 | 180.0° | 180.0° |
| C19 | C20 | C22 | C23 | 0.2° | 0.0° |
| C19 | C20 | C22 | H22 | 179.8° | 180.0° |
| C20 | C19 | C25 | C24 | 0.3° | 0.5° |
| C20 | C19 | C25 | CL2 | 179.5° | 180.0° |
| CL1 | C20 | C22 | C23 | 179.5° | 179.7° |
| CL1 | C20 | C22 | H22 | 0.5° | 0.3° |
| CL1 | C20 | C19 | C25 | 179.4° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.2° |
| C22 | C23 | C24 | H24 | 180.0° | 179.7° |
| H22 | C22 | C23 | C24 | 179.9° | 180.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.5° |
| C23 | C24 | C25 | C19 | 0.1° | 0.5° |
| C23 | C24 | C25 | CL2 | 179.7° | 180.0° |
| C24 | C25 | C19 | CL2 | 179.8° | 179.4° |
| C25 | C24 | C23 | H23 | 180.0° | 179.7° |
| H24 | C24 | C25 | C19 | 179.9° | 180.0° |
| H24 | C24 | C23 | H23 | 0.0° | 0.3° |
| H24 | C24 | C25 | CL2 | 0.3° | 0.5° |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C03 | N34 | 179.9° | 179.7° |
| C01 | C02 | C03 | C04 | 179.2° | 179.9° |
| C01 | C02 | C03 | H03 | 0.8° | 0.0° |
| C01 | C02 | N34 | C32 | 179.7° | 179.7° |
| C01 | C02 | N34 | C35 | 0.2° | 0.1° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | C02 | C03 | 180.0° | 89.7° |
| H01 | C01 | C02 | N34 | 0.1° | 90.0° |
| H01A | C01 | C02 | C03 | 60.0° | 30.3° |
| H01A | C01 | C02 | N34 | 119.9° | 150.0° |
| H01B | C01 | C02 | C03 | 60.0° | 150.2° |
| H01B | C01 | C02 | N34 | 120.1° | 30.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 177.7° | 180.0° |
| C02 | C03 | C04 | C09 | 1.4° | 0.1° |
| C03 | C02 | N34 | C32 | 0.2° | 0.5° |
| C03 | C02 | N34 | C35 | 179.9° | 179.8° |
| N34 | C02 | C03 | C04 | 0.7° | 0.2° |
| N34 | C02 | C03 | H03 | 179.3° | 179.7° |
| C02 | N34 | C32 | C09 | 0.3° | 0.5° |
| C02 | N34 | C32 | C35 | 180.0° | 179.7° |
| C02 | N34 | C32 | O33 | 179.5° | 179.7° |
| C02 | N34 | C35 | H35 | 180.0° | 90.0° |
| C02 | N34 | C35 | H35A | 60.0° | 150.0° |
| C02 | N34 | C35 | H35B | 60.0° | 30.0° |
| C03 | C04 | C05 | C09 | 176.5° | 179.9° |
| C03 | C04 | C05 | F06 | 100.6° | 155.1° |
| C03 | C04 | C05 | F08 | 16.4° | 35.1° |
| C03 | C04 | C05 | F07 | 138.5° | 84.9° |
| C03 | C04 | C09 | C32 | 1.4° | 0.1° |
| H03 | C03 | C04 | C05 | 2.3° | 0.1° |
| H03 | C03 | C04 | C09 | 178.6° | 180.0° |
| C04 | C05 | F06 | F08 | 122.0° | 120.0° |
| C04 | C05 | F06 | F07 | 127.5° | 120.0° |
| C04 | C05 | F08 | F07 | 128.3° | 120.0° |
| C05 | C04 | C09 | C32 | 177.6° | 180.0° |
| C09 | C04 | C05 | F06 | 75.9° | 25.0° |
| C09 | C04 | C05 | F08 | 167.1° | 145.0° |
| C09 | C04 | C05 | F07 | 45.0° | 95.0° |
| C04 | C09 | C32 | N34 | 0.9° | 0.2° |
| C04 | C09 | C32 | O33 | 180.0° | 180.0° |
| F06 | C05 | F08 | F07 | 110.1° | 120.0° |
| C09 | C32 | N34 | O33 | 179.2° | 179.7° |
| C09 | C32 | N34 | C35 | 179.8° | 179.8° |
| H11 | C11 | C12 | H12 | 0.9° | 0.0° |
| O28 | C27 | O29 | HO29 | 0.0° | 0.1° |
| H30 | C30 | C31 | H31 | 1.0° | 0.3° |
| C32 | N34 | C35 | H35 | 0.0° | 89.7° |
| C32 | N34 | C35 | H35A | 120.0° | 30.3° |
| C32 | N34 | C35 | H35B | 120.0° | 150.3° |
| O33 | C32 | N34 | C35 | 0.5° | 0.0° |
| N34 | C35 | H35 | H35A | 120.0° | 120.0° |
| N34 | C35 | H35 | H35B | 120.0° | 120.0° |
| N34 | C35 | H35A | H35B | 120.0° | 120.0° |
| H35 | C35 | H35A | H35B | 120.0° | 120.0° |
