VI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.33Å | 1.48Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C01 | C04 | sing | 1.51Å | 1.54Å | |
| C01 | S05 | sing | 1.76Å | 1.59Å | Aromatic |
| S05 | C06 | sing | 1.76Å | 1.55Å | Aromatic |
| C02 | C07 | sing | 1.44Å | 1.58Å | Aromatic |
| C06 | C07 | doub | 1.37Å | 1.46Å | Aromatic |
| C06 | N08 | sing | 1.39Å | 1.43Å | |
| C07 | C09 | sing | 1.47Å | 1.55Å | |
| C09 | N10 | doub | 1.33Å | 1.35Å | Aromatic |
| N10 | C11 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | N12 | doub | 1.30Å | 1.36Å | Aromatic |
| C09 | O13 | sing | 1.34Å | 1.36Å | Aromatic |
| N12 | O13 | sing | 1.21Å | 1.37Å | Aromatic |
| C03 | C14 | sing | 1.53Å | 1.51Å | |
| C03 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C11 | C16 | sing | 1.51Å | 1.49Å | |
| N08 | C17 | sing | 1.35Å | 1.44Å | |
| C17 | O18 | doub | 1.22Å | 1.23Å | |
| C17 | C19 | sing | 1.47Å | 1.51Å | |
| C19 | C20 | sing | 1.51Å | 1.45Å | |
| C20 | C21 | sing | 1.55Å | 1.57Å | |
| C21 | C22 | sing | 1.55Å | 1.59Å | |
| C19 | C23 | doub | 1.34Å | 1.39Å | |
| C22 | C23 | sing | 1.51Å | 1.45Å | |
| C23 | C24 | sing | 1.47Å | 1.52Å | |
| C24 | O25 | doub | 1.21Å | 1.27Å | |
| C24 | O26 | sing | 1.35Å | 1.29Å | |
| C16 | F27 | sing | 1.40Å | 1.33Å | |
| C16 | F28 | sing | 1.40Å | 1.33Å | |
| C16 | F29 | sing | 1.40Å | 1.34Å | |
| C04 | H33 | sing | 1.09Å | 1.10Å | |
| C04 | H32 | sing | 1.09Å | 1.10Å | |
| C04 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C03 | H30 | sing | 1.09Å | 1.10Å | |
| N08 | H34 | sing | 0.97Å | 1.00Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| O26 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 126.4° | 122.8° |
| C02 | C01 | C04 | 125.6° | 124.5° |
| C02 | C01 | S05 | 109.2° | 111.0° |
| C01 | C02 | C07 | 106.9° | 114.3° |
| C03 | C02 | C07 | 126.3° | 122.8° |
| C02 | C03 | C14 | 122.4° | 117.5° |
| C02 | C03 | C15 | 119.3° | 117.5° |
| C02 | C03 | H30 | 114.6° | 115.6° |
| C04 | C01 | S05 | 125.2° | 124.5° |
| C01 | C04 | H33 | 109.5° | 109.5° |
| C01 | C04 | H32 | 109.5° | 109.5° |
| C01 | C04 | H31 | 109.5° | 109.5° |
| C01 | S05 | C06 | 105.0° | 92.0° |
| S05 | C06 | C07 | 109.6° | 109.7° |
| S05 | C06 | N08 | 128.5° | 125.1° |
| C02 | C07 | C06 | 109.1° | 113.0° |
| C02 | C07 | C09 | 130.5° | 123.5° |
| C07 | C06 | N08 | 121.4° | 125.1° |
| C06 | C07 | C09 | 120.3° | 123.5° |
| C06 | N08 | C17 | 121.5° | 120.0° |
| C06 | N08 | H34 | 119.3° | 120.0° |
| C07 | C09 | N10 | 122.5° | 126.7° |
| C07 | C09 | O13 | 128.0° | 126.8° |
| C09 | N10 | C11 | 106.9° | 105.5° |
| N10 | C09 | O13 | 109.2° | 106.5° |
| N10 | C11 | N12 | 109.6° | 107.7° |
| N10 | C11 | C16 | 123.5° | 126.2° |
| C11 | N12 | O13 | 106.6° | 110.5° |
| N12 | C11 | C16 | 126.9° | 126.1° |
| C09 | O13 | N12 | 107.6° | 109.7° |
| C14 | C03 | C15 | 60.3° | 60.0° |
| C03 | C14 | C15 | 59.5° | 60.0° |
| C14 | C03 | H30 | 114.7° | 117.5° |
| C03 | C14 | H35 | 120.1° | 117.5° |
| C03 | C14 | H36 | 120.1° | 117.4° |
| C03 | C15 | C14 | 60.2° | 60.0° |
| C03 | C15 | H38 | 120.0° | 117.5° |
| C03 | C15 | H37 | 120.0° | 117.6° |
| C15 | C03 | H30 | 114.9° | 117.5° |
| C14 | C15 | H38 | 119.9° | 117.5° |
| C14 | C15 | H37 | 120.0° | 117.6° |
| C15 | C14 | H35 | 120.1° | 117.6° |
| C15 | C14 | H36 | 120.1° | 117.4° |
| C11 | C16 | F27 | 109.1° | 109.5° |
| C11 | C16 | F28 | 108.5° | 109.5° |
| C11 | C16 | F29 | 107.9° | 109.4° |
| N08 | C17 | O18 | 119.7° | 120.0° |
| N08 | C17 | C19 | 118.7° | 120.0° |
| C17 | N08 | H34 | 119.2° | 120.0° |
| O18 | C17 | C19 | 121.6° | 120.0° |
| C17 | C19 | C20 | 123.8° | 124.8° |
| C17 | C19 | C23 | 122.1° | 124.8° |
| C19 | C20 | C21 | 103.3° | 104.9° |
| C20 | C19 | C23 | 114.1° | 110.5° |
| C19 | C20 | H40 | 111.0° | 110.3° |
| C19 | C20 | H39 | 111.0° | 110.4° |
| C20 | C21 | C22 | 105.9° | 101.9° |
| C21 | C20 | H40 | 111.0° | 110.4° |
| C21 | C20 | H39 | 111.0° | 110.3° |
| C20 | C21 | H42 | 110.3° | 110.9° |
| C20 | C21 | H41 | 110.3° | 111.0° |
| C21 | C22 | C23 | 104.2° | 105.0° |
| C22 | C21 | H42 | 110.3° | 110.9° |
| C22 | C21 | H41 | 110.3° | 111.0° |
| C21 | C22 | H44 | 110.8° | 110.3° |
| C21 | C22 | H43 | 110.8° | 110.3° |
| C19 | C23 | C22 | 111.8° | 110.6° |
| C19 | C23 | C24 | 123.6° | 124.7° |
| C22 | C23 | C24 | 124.6° | 124.7° |
| C23 | C22 | H44 | 110.8° | 110.5° |
| C23 | C22 | H43 | 110.8° | 110.2° |
| C23 | C24 | O25 | 118.9° | 120.0° |
| C23 | C24 | O26 | 122.0° | 120.0° |
| O25 | C24 | O26 | 119.0° | 120.0° |
| C24 | O26 | H1 | 109.5° | 117.0° |
| F27 | C16 | F28 | 109.7° | 109.5° |
| F27 | C16 | F29 | 111.3° | 109.5° |
| F28 | C16 | F29 | 110.3° | 109.5° |
| H33 | C04 | H32 | 109.4° | 109.5° |
| H33 | C04 | H31 | 109.4° | 109.5° |
| H32 | C04 | H31 | 109.5° | 109.5° |
| H38 | C15 | H37 | 109.5° | 115.5° |
| H40 | C20 | H39 | 109.5° | 110.4° |
| H42 | C21 | H41 | 109.5° | 110.9° |
| H44 | C22 | H43 | 109.4° | 110.4° |
| H35 | C14 | H36 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 172.2° | 180.0° |
| C02 | C01 | C04 | S05 | 177.9° | 179.7° |
| C02 | C01 | S05 | C06 | 1.8° | 0.4° |
| C01 | C02 | C07 | C06 | 1.5° | 0.0° |
| C01 | C02 | C07 | C09 | 178.3° | 180.0° |
| C01 | C02 | C03 | C14 | 154.5° | 115.7° |
| C01 | C02 | C03 | C15 | 83.0° | 47.1° |
| C02 | C01 | C04 | H33 | 177.9° | 84.9° |
| C02 | C01 | C04 | H32 | 57.9° | 155.1° |
| C02 | C01 | C04 | H31 | 62.1° | 35.1° |
| C01 | C02 | C03 | H30 | 58.9° | 98.6° |
| C03 | C02 | C01 | C04 | 4.4° | 0.0° |
| C03 | C02 | C01 | S05 | 173.7° | 179.7° |
| C03 | C02 | C07 | C06 | 172.0° | 180.0° |
| C03 | C02 | C07 | C09 | 4.9° | 0.1° |
| C02 | C03 | C14 | C15 | 107.7° | 107.5° |
| C02 | C03 | C14 | H30 | 146.5° | 145.0° |
| C02 | C03 | C15 | H30 | 141.8° | 145.1° |
| C02 | C03 | C15 | H38 | 3.3° | 0.1° |
| C02 | C03 | C15 | H37 | 137.7° | 145.0° |
| C02 | C03 | C14 | H35 | 142.9° | 0.1° |
| C02 | C03 | C14 | H36 | 1.6° | 145.1° |
| C04 | C01 | S05 | C06 | 176.3° | 179.9° |
| C04 | C01 | C02 | C07 | 177.9° | 180.0° |
| C01 | C04 | H33 | H32 | 120.0° | 120.0° |
| C01 | C04 | H33 | H31 | 120.0° | 120.0° |
| C01 | C04 | H32 | H31 | 120.0° | 120.0° |
| S05 | C01 | C02 | C07 | 0.3° | 0.3° |
| C01 | S05 | C06 | C07 | 2.8° | 0.3° |
| C01 | S05 | C06 | N08 | 174.6° | 179.9° |
| S05 | C01 | C04 | H33 | 0.0° | 94.8° |
| S05 | C01 | C04 | H32 | 120.0° | 25.2° |
| S05 | C01 | C04 | H31 | 120.0° | 145.2° |
| S05 | C06 | C07 | C02 | 2.7° | 0.2° |
| S05 | C06 | C07 | N08 | 172.5° | 179.8° |
| S05 | C06 | C07 | C09 | 179.9° | 179.7° |
| S05 | C06 | N08 | C17 | 0.5° | 0.3° |
| S05 | C06 | N08 | H34 | 179.5° | 179.7° |
| C02 | C07 | C06 | C09 | 177.2° | 179.9° |
| C02 | C07 | C06 | N08 | 175.2° | 180.0° |
| C02 | C07 | C09 | N10 | 130.2° | 179.9° |
| C02 | C07 | C09 | O13 | 55.0° | 0.2° |
| C07 | C02 | C03 | C14 | 33.3° | 64.3° |
| C07 | C02 | C03 | C15 | 104.8° | 132.9° |
| C07 | C02 | C03 | H30 | 113.3° | 81.4° |
| C06 | C07 | C09 | N10 | 46.3° | 0.0° |
| C06 | C07 | C09 | O13 | 128.5° | 179.7° |
| C07 | C06 | N08 | C17 | 171.5° | 180.0° |
| C07 | C06 | N08 | H34 | 8.4° | 0.1° |
| N08 | C06 | C07 | C09 | 7.6° | 0.1° |
| C06 | N08 | C17 | H34 | 180.0° | 180.0° |
| C06 | N08 | C17 | O18 | 4.9° | 0.0° |
| C06 | N08 | C17 | C19 | 174.9° | 180.0° |
| C07 | C09 | N10 | O13 | 175.6° | 179.8° |
| C07 | C09 | N10 | C11 | 178.5° | 180.0° |
| C07 | C09 | O13 | N12 | 178.9° | 179.9° |
| C09 | N10 | C11 | N12 | 1.1° | 0.0° |
| N10 | C09 | O13 | N12 | 3.6° | 0.4° |
| C09 | N10 | C11 | C16 | 179.9° | 179.7° |
| N10 | C11 | N12 | C16 | 179.0° | 179.7° |
| C11 | N10 | C09 | O13 | 2.9° | 0.2° |
| N10 | C11 | N12 | O13 | 1.1° | 0.2° |
| N10 | C11 | C16 | F27 | 165.2° | 164.7° |
| N10 | C11 | C16 | F28 | 75.3° | 44.7° |
| N10 | C11 | C16 | F29 | 44.2° | 75.3° |
| C11 | N12 | O13 | C09 | 2.9° | 0.4° |
| N12 | C11 | C16 | F27 | 13.7° | 14.9° |
| N12 | C11 | C16 | F28 | 105.8° | 135.0° |
| N12 | C11 | C16 | F29 | 134.7° | 105.1° |
| O13 | N12 | C11 | C16 | 177.9° | 179.9° |
| C14 | C03 | C15 | H30 | 105.4° | 107.5° |
| C03 | C14 | C15 | H35 | 109.3° | 107.5° |
| C03 | C14 | C15 | H36 | 109.4° | 107.4° |
| C14 | C03 | C15 | H38 | 109.5° | 107.5° |
| C14 | C03 | C15 | H37 | 109.5° | 107.5° |
| C03 | C14 | H35 | H36 | 145.0° | 145.6° |
| C03 | C15 | H38 | H37 | 144.7° | 145.7° |
| C14 | C15 | H38 | H37 | 144.6° | 145.7° |
| C15 | C14 | H35 | H36 | 145.0° | 145.7° |
| C11 | C16 | F27 | F28 | 118.7° | 120.0° |
| C11 | C16 | F27 | F29 | 119.0° | 120.0° |
| C11 | C16 | F28 | F29 | 118.0° | 120.0° |
| N08 | C17 | O18 | C19 | 179.8° | 180.0° |
| N08 | C17 | C19 | C20 | 10.0° | 100.2° |
| N08 | C17 | C19 | C23 | 166.5° | 79.4° |
| O18 | C17 | C19 | C20 | 170.3° | 79.8° |
| O18 | C17 | C19 | C23 | 13.3° | 100.6° |
| O18 | C17 | N08 | H34 | 175.1° | 180.0° |
| C17 | C19 | C20 | C23 | 176.7° | 179.7° |
| C17 | C19 | C20 | C21 | 173.6° | 163.3° |
| C17 | C19 | C23 | C22 | 179.4° | 179.9° |
| C17 | C19 | C23 | C24 | 2.6° | 0.0° |
| C17 | C19 | C20 | H40 | 54.6° | 44.4° |
| C17 | C19 | C20 | H39 | 67.4° | 77.8° |
| C19 | C17 | N08 | H34 | 5.1° | 0.0° |
| C19 | C20 | C21 | H40 | 119.0° | 118.9° |
| C19 | C20 | C21 | H39 | 119.0° | 118.9° |
| C19 | C20 | C21 | C22 | 7.0° | 25.3° |
| C20 | C19 | C23 | C22 | 2.6° | 0.4° |
| C20 | C19 | C23 | C24 | 179.4° | 179.8° |
| C19 | C20 | H40 | H39 | 122.9° | 122.2° |
| C19 | C20 | C21 | H42 | 112.4° | 92.8° |
| C19 | C20 | C21 | H41 | 126.4° | 143.5° |
| C20 | C21 | C22 | H42 | 119.4° | 118.1° |
| C20 | C21 | C22 | H41 | 119.4° | 118.2° |
| C21 | C20 | C19 | C23 | 3.1° | 17.0° |
| C20 | C21 | C22 | C23 | 8.5° | 25.1° |
| C21 | C20 | H40 | H39 | 122.9° | 122.2° |
| C20 | C21 | H42 | H41 | 121.6° | 123.8° |
| C20 | C21 | C22 | H44 | 127.6° | 144.1° |
| C20 | C21 | C22 | H43 | 110.7° | 93.6° |
| C21 | C22 | C23 | C19 | 7.0° | 16.3° |
| C21 | C22 | C23 | H44 | 119.2° | 119.0° |
| C21 | C22 | C23 | H43 | 119.2° | 118.7° |
| C21 | C22 | C23 | C24 | 175.0° | 163.5° |
| C22 | C21 | C20 | H40 | 126.0° | 144.1° |
| C22 | C21 | C20 | H39 | 112.0° | 93.6° |
| C22 | C21 | H42 | H41 | 121.6° | 123.7° |
| C21 | C22 | H44 | H43 | 122.4° | 122.2° |
| C19 | C23 | C22 | C24 | 178.0° | 179.8° |
| C19 | C23 | C24 | O25 | 94.0° | 5.4° |
| C19 | C23 | C24 | O26 | 81.9° | 174.6° |
| C23 | C19 | C20 | H40 | 122.1° | 135.9° |
| C23 | C19 | C20 | H39 | 115.9° | 101.9° |
| C19 | C23 | C22 | H44 | 126.1° | 135.3° |
| C19 | C23 | C22 | H43 | 112.2° | 102.5° |
| C22 | C23 | C24 | O25 | 83.7° | 174.8° |
| C22 | C23 | C24 | O26 | 100.4° | 5.2° |
| C23 | C22 | C21 | H42 | 111.0° | 93.1° |
| C23 | C22 | C21 | H41 | 127.9° | 143.3° |
| C23 | C22 | H44 | H43 | 122.5° | 122.1° |
| C23 | C24 | O25 | O26 | 176.0° | 180.0° |
| C24 | C23 | C22 | H44 | 55.9° | 44.6° |
| C24 | C23 | C22 | H43 | 65.8° | 77.7° |
| C23 | C24 | O26 | H1 | 175.9° | 180.0° |
| O25 | C24 | O26 | H1 | 0.0° | 0.0° |
| F27 | C16 | F28 | F29 | 122.9° | 120.0° |
| H33 | C04 | H32 | H31 | 120.0° | 120.0° |
| H38 | C15 | C03 | H30 | 145.1° | 145.0° |
| H38 | C15 | C14 | H35 | 141.2° | 0.0° |
| H38 | C15 | C14 | H36 | 0.2° | 145.1° |
| H37 | C15 | C03 | H30 | 4.1° | 0.1° |
| H37 | C15 | C14 | H35 | 0.2° | 145.0° |
| H37 | C15 | C14 | H36 | 141.1° | 0.1° |
| H40 | C20 | C21 | H42 | 6.6° | 26.0° |
| H40 | C20 | C21 | H41 | 114.6° | 97.7° |
| H39 | C20 | C21 | H42 | 128.6° | 148.3° |
| H39 | C20 | C21 | H41 | 7.4° | 24.6° |
| H42 | C21 | C22 | H44 | 8.2° | 26.0° |
| H42 | C21 | C22 | H43 | 129.9° | 148.3° |
| H41 | C21 | C22 | H44 | 112.9° | 97.7° |
| H41 | C21 | C22 | H43 | 8.7° | 24.6° |
| H30 | C03 | C14 | H35 | 3.6° | 145.0° |
| H30 | C03 | C14 | H36 | 144.9° | 0.0° |
