VKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| N2 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| O8 | C7 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | sing | 1.41Å | 1.45Å | |
| C6 | C5 | doub | 1.40Å | 1.35Å | Aromatic |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| N4 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | N11 | sing | 1.35Å | 1.37Å | |
| F29 | C26 | sing | 1.35Å | 1.34Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| N9 | C12 | sing | 1.47Å | 1.49Å | |
| N9 | C10 | sing | 1.36Å | 1.38Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.52Å | |
| C20 | O21 | sing | 1.45Å | 1.42Å | |
| C20 | C19 | sing | 1.55Å | 1.53Å | |
| C23 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| O17 | C13 | sing | 1.34Å | 1.35Å | Aromatic |
| O17 | N16 | sing | 1.21Å | 1.40Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.31Å | Aromatic |
| N11 | C10 | doub | 1.30Å | 1.33Å | |
| N16 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
| N14 | C15 | sing | 1.34Å | 1.36Å | Aromatic |
| O21 | C22 | sing | 1.44Å | 1.42Å | |
| C22 | C18 | sing | 1.54Å | 1.52Å | |
| C15 | C18 | sing | 1.51Å | 1.50Å | |
| C19 | C18 | sing | 1.54Å | 1.54Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C25 | H44 | sing | 1.08Å | 1.08Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C3 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 126.9° | 126.5° |
| C1 | N2 | C6 | 127.1° | 126.4° |
| N2 | C1 | H31 | 109.5° | 109.5° |
| N2 | C1 | H30 | 109.5° | 109.5° |
| N2 | C1 | H32 | 109.5° | 109.4° |
| C3 | N2 | C6 | 105.6° | 107.1° |
| N2 | C3 | N4 | 111.9° | 109.9° |
| N2 | C3 | H33 | 124.1° | 125.1° |
| N2 | C6 | C7 | 129.4° | 134.9° |
| N2 | C6 | C5 | 106.0° | 106.3° |
| C3 | N4 | C5 | 104.3° | 109.8° |
| N4 | C3 | H33 | 124.0° | 125.0° |
| O8 | C7 | C6 | 124.1° | 120.9° |
| O8 | C7 | N9 | 123.4° | 120.9° |
| C7 | C6 | C5 | 124.5° | 118.9° |
| C6 | C7 | N9 | 112.5° | 118.2° |
| C6 | C5 | N4 | 112.0° | 106.9° |
| C6 | C5 | N11 | 120.2° | 119.2° |
| C7 | N9 | C12 | 120.4° | 119.8° |
| C7 | N9 | C10 | 120.8° | 120.4° |
| N4 | C5 | N11 | 127.8° | 133.9° |
| C5 | N11 | C10 | 116.2° | 121.1° |
| F29 | C26 | C25 | 120.3° | 120.0° |
| F29 | C26 | C27 | 119.1° | 120.0° |
| C26 | C25 | C24 | 119.4° | 120.0° |
| C25 | C26 | C27 | 120.6° | 120.0° |
| C26 | C25 | H44 | 120.3° | 120.1° |
| C25 | C24 | C23 | 120.3° | 120.0° |
| C25 | C24 | H43 | 119.8° | 119.9° |
| C24 | C25 | H44 | 120.3° | 120.0° |
| C12 | N9 | C10 | 118.8° | 119.8° |
| N9 | C12 | C13 | 113.7° | 109.4° |
| N9 | C12 | H36 | 108.4° | 109.5° |
| N9 | C12 | H35 | 108.4° | 109.5° |
| N9 | C10 | N11 | 125.5° | 122.2° |
| N9 | C10 | H34 | 117.2° | 118.9° |
| C26 | C27 | C28 | 120.0° | 119.9° |
| C26 | C27 | H45 | 120.0° | 120.0° |
| C24 | C23 | C20 | 119.5° | 120.0° |
| C24 | C23 | C28 | 119.5° | 120.0° |
| C23 | C24 | H43 | 119.9° | 120.0° |
| C12 | C13 | O17 | 120.4° | 126.6° |
| C12 | C13 | N14 | 125.2° | 126.6° |
| C13 | C12 | H36 | 108.4° | 109.5° |
| C13 | C12 | H35 | 108.4° | 109.5° |
| C27 | C28 | C23 | 119.9° | 120.0° |
| C27 | C28 | H46 | 120.0° | 119.9° |
| C28 | C27 | H45 | 120.0° | 120.0° |
| C23 | C20 | O21 | 111.7° | 110.4° |
| C23 | C20 | C19 | 117.8° | 110.5° |
| C20 | C23 | C28 | 120.2° | 120.0° |
| C23 | C20 | H40 | 107.7° | 110.3° |
| O21 | C20 | C19 | 102.9° | 104.8° |
| C20 | O21 | C22 | 104.6° | 105.3° |
| O21 | C20 | H40 | 108.9° | 110.3° |
| C20 | C19 | C18 | 103.3° | 104.0° |
| C19 | C20 | H40 | 107.5° | 110.4° |
| C20 | C19 | H38 | 111.0° | 110.5° |
| C20 | C19 | H39 | 111.0° | 110.5° |
| C23 | C28 | H46 | 120.1° | 120.0° |
| C13 | O17 | N16 | 105.4° | 109.9° |
| O17 | C13 | N14 | 114.2° | 106.9° |
| O17 | N16 | C15 | 103.5° | 110.2° |
| C13 | N14 | C15 | 101.7° | 105.6° |
| N11 | C10 | H34 | 117.3° | 118.9° |
| N16 | C15 | N14 | 115.2° | 107.5° |
| N16 | C15 | C18 | 125.5° | 126.3° |
| N14 | C15 | C18 | 119.3° | 126.3° |
| O21 | C22 | C18 | 103.0° | 104.8° |
| O21 | C22 | H41 | 111.1° | 110.3° |
| O21 | C22 | H42 | 111.1° | 110.4° |
| C22 | C18 | C15 | 110.3° | 110.5° |
| C22 | C18 | C19 | 103.6° | 104.2° |
| C22 | C18 | H37 | 108.5° | 110.5° |
| C18 | C22 | H41 | 111.1° | 110.2° |
| C18 | C22 | H42 | 111.1° | 110.5° |
| C15 | C18 | C19 | 117.1° | 110.5° |
| C15 | C18 | H37 | 108.8° | 110.4° |
| C19 | C18 | H37 | 108.3° | 110.5° |
| C18 | C19 | H38 | 111.0° | 110.6° |
| C18 | C19 | H39 | 111.0° | 110.5° |
| H31 | C1 | H30 | 109.5° | 109.5° |
| H31 | C1 | H32 | 109.4° | 109.5° |
| H30 | C1 | H32 | 109.5° | 109.5° |
| H36 | C12 | H35 | 109.5° | 109.5° |
| H38 | C19 | H39 | 109.5° | 110.6° |
| H41 | C22 | H42 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C6 | 173.1° | 180.0° |
| C1 | N2 | C3 | N4 | 174.2° | 179.8° |
| C1 | N2 | C6 | C7 | 5.5° | 0.1° |
| C1 | N2 | C6 | C5 | 172.3° | 179.7° |
| N2 | C1 | H31 | H30 | 120.0° | 120.0° |
| N2 | C1 | H31 | H32 | 120.0° | 120.0° |
| N2 | C1 | H30 | H32 | 120.0° | 120.0° |
| C1 | N2 | C3 | H33 | 5.8° | 0.2° |
| N2 | C3 | N4 | H33 | 180.0° | 180.0° |
| C3 | N2 | C6 | C7 | 178.6° | 179.9° |
| C3 | N2 | C6 | C5 | 0.8° | 0.3° |
| N2 | C3 | N4 | C5 | 2.5° | 0.1° |
| C3 | N2 | C1 | H31 | 180.0° | 90.0° |
| C3 | N2 | C1 | H30 | 60.0° | 150.0° |
| C3 | N2 | C1 | H32 | 60.0° | 30.0° |
| C6 | N2 | C3 | N4 | 1.1° | 0.2° |
| N2 | C6 | C7 | O8 | 6.4° | 0.4° |
| N2 | C6 | C7 | C5 | 177.5° | 179.6° |
| N2 | C6 | C7 | N9 | 173.0° | 179.7° |
| N2 | C6 | C5 | N4 | 2.4° | 0.2° |
| N2 | C6 | C5 | N11 | 178.1° | 179.7° |
| C6 | N2 | C1 | H31 | 8.3° | 90.0° |
| C6 | N2 | C1 | H30 | 128.3° | 30.0° |
| C6 | N2 | C1 | H32 | 111.6° | 150.0° |
| C6 | N2 | C3 | H33 | 178.9° | 179.8° |
| C3 | N4 | C5 | C6 | 3.0° | 0.1° |
| C3 | N4 | C5 | N11 | 177.5° | 179.9° |
| O8 | C7 | C6 | N9 | 179.4° | 180.0° |
| O8 | C7 | C6 | C5 | 176.1° | 180.0° |
| O8 | C7 | N9 | C12 | 6.4° | 0.0° |
| O8 | C7 | N9 | C10 | 173.7° | 180.0° |
| C7 | C6 | C5 | N4 | 179.6° | 180.0° |
| C7 | C6 | C5 | N11 | 0.1° | 0.0° |
| C6 | C7 | N9 | C12 | 173.0° | 180.0° |
| C6 | C7 | N9 | C10 | 6.9° | 0.0° |
| C5 | C6 | C7 | N9 | 4.5° | 0.0° |
| C6 | C5 | N4 | N11 | 179.5° | 179.9° |
| C6 | C5 | N11 | C10 | 2.2° | 0.0° |
| C7 | N9 | C12 | C10 | 179.9° | 180.0° |
| C7 | N9 | C12 | C13 | 116.9° | 90.0° |
| C7 | N9 | C10 | N11 | 5.6° | 0.0° |
| C7 | N9 | C10 | H34 | 174.5° | 180.0° |
| C7 | N9 | C12 | H36 | 122.4° | 30.0° |
| C7 | N9 | C12 | H35 | 3.7° | 150.0° |
| N4 | C5 | N11 | C10 | 178.3° | 180.0° |
| C5 | N4 | C3 | H33 | 177.6° | 180.0° |
| C5 | N11 | C10 | N9 | 0.5° | 0.1° |
| C5 | N11 | C10 | H34 | 179.5° | 180.0° |
| F29 | C26 | C25 | C27 | 179.7° | 180.0° |
| F29 | C26 | C25 | C24 | 178.5° | 180.0° |
| F29 | C26 | C27 | C28 | 177.4° | 179.7° |
| F29 | C26 | C25 | H44 | 1.5° | 0.0° |
| F29 | C26 | C27 | H45 | 2.6° | 0.0° |
| C26 | C25 | C24 | H44 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 1.9° | 0.1° |
| C25 | C26 | C27 | C28 | 2.9° | 0.3° |
| C26 | C25 | C24 | H43 | 178.0° | 180.0° |
| C25 | C26 | C27 | H45 | 177.1° | 180.0° |
| C24 | C25 | C26 | C27 | 1.8° | 0.0° |
| C25 | C24 | C23 | H43 | 180.0° | 179.9° |
| C25 | C24 | C23 | C20 | 165.1° | 180.0° |
| C25 | C24 | C23 | C28 | 4.5° | 0.3° |
| N9 | C12 | C13 | H36 | 120.6° | 120.0° |
| N9 | C12 | C13 | H35 | 120.6° | 120.0° |
| N9 | C12 | C13 | O17 | 164.2° | 90.3° |
| N9 | C12 | C13 | N14 | 20.0° | 90.1° |
| C12 | N9 | C10 | N11 | 174.4° | 180.0° |
| C12 | N9 | C10 | H34 | 5.6° | 0.1° |
| N9 | C12 | H36 | H35 | 118.0° | 120.0° |
| C10 | N9 | C12 | C13 | 63.0° | 90.1° |
| N9 | C10 | N11 | H34 | 180.0° | 179.9° |
| C10 | N9 | C12 | H36 | 57.6° | 150.0° |
| C10 | N9 | C12 | H35 | 176.3° | 29.9° |
| C26 | C27 | C28 | H45 | 180.0° | 179.8° |
| C26 | C27 | C28 | C23 | 0.2° | 0.5° |
| C27 | C26 | C25 | H44 | 178.3° | 180.0° |
| C26 | C27 | C28 | H46 | 179.8° | 179.7° |
| C24 | C23 | C28 | C27 | 3.4° | 0.5° |
| C24 | C23 | C20 | C28 | 169.5° | 179.7° |
| C24 | C23 | C20 | O21 | 37.9° | 38.9° |
| C24 | C23 | C20 | C19 | 156.6° | 76.6° |
| C24 | C23 | C20 | H40 | 81.6° | 161.1° |
| C23 | C24 | C25 | H44 | 178.0° | 180.0° |
| C24 | C23 | C28 | H46 | 176.6° | 179.7° |
| C12 | C13 | O17 | N14 | 176.3° | 179.7° |
| C12 | C13 | O17 | N16 | 177.7° | 179.7° |
| C12 | C13 | N14 | C15 | 177.1° | 180.0° |
| C13 | C12 | H36 | H35 | 118.0° | 120.0° |
| C27 | C28 | C23 | C20 | 166.1° | 179.7° |
| C27 | C28 | C23 | H46 | 180.0° | 179.8° |
| C23 | C20 | O21 | C19 | 127.3° | 119.0° |
| C23 | C20 | O21 | H40 | 118.8° | 122.2° |
| C23 | C20 | C19 | H40 | 121.8° | 122.3° |
| C23 | C20 | O21 | C22 | 174.2° | 159.3° |
| C23 | C20 | C19 | C18 | 151.2° | 142.8° |
| C20 | C23 | C24 | H43 | 15.0° | 0.0° |
| C20 | C23 | C28 | H46 | 13.9° | 0.0° |
| C23 | C20 | C19 | H38 | 89.8° | 24.1° |
| C23 | C20 | C19 | H39 | 32.2° | 98.5° |
| O21 | C20 | C19 | H40 | 114.9° | 118.8° |
| O21 | C20 | C23 | C28 | 152.6° | 141.4° |
| C20 | O21 | C22 | C18 | 46.4° | 40.3° |
| O21 | C20 | C19 | C18 | 27.9° | 23.9° |
| O21 | C20 | C19 | H38 | 146.9° | 94.8° |
| O21 | C20 | C19 | H39 | 91.1° | 142.5° |
| C20 | O21 | C22 | H41 | 165.3° | 78.3° |
| C20 | O21 | C22 | H42 | 72.6° | 159.3° |
| C19 | C20 | C23 | C28 | 33.8° | 103.2° |
| C19 | C20 | O21 | C22 | 46.9° | 40.4° |
| C20 | C19 | C18 | C22 | 0.8° | 0.1° |
| C20 | C19 | C18 | C15 | 120.8° | 118.7° |
| C20 | C19 | C18 | H38 | 119.0° | 118.6° |
| C20 | C19 | C18 | H39 | 119.0° | 118.6° |
| C20 | C19 | C18 | H37 | 115.8° | 118.8° |
| C20 | C19 | H38 | H39 | 122.9° | 122.6° |
| C28 | C23 | C20 | H40 | 87.9° | 19.2° |
| C28 | C23 | C24 | H43 | 175.4° | 179.8° |
| C23 | C28 | C27 | H45 | 179.7° | 179.7° |
| C13 | O17 | N16 | C15 | 1.3° | 0.3° |
| O17 | C13 | N14 | C15 | 1.0° | 0.3° |
| O17 | C13 | C12 | H36 | 75.2° | 29.6° |
| O17 | C13 | C12 | H35 | 43.5° | 149.7° |
| N16 | O17 | C13 | N14 | 1.5° | 0.0° |
| O17 | N16 | C15 | N14 | 0.8° | 0.5° |
| O17 | N16 | C15 | C18 | 177.6° | 179.9° |
| C13 | N14 | C15 | N16 | 0.1° | 0.5° |
| C13 | N14 | C15 | C18 | 178.6° | 180.0° |
| N14 | C13 | C12 | H36 | 100.7° | 150.0° |
| N14 | C13 | C12 | H35 | 140.6° | 29.9° |
| N16 | C15 | N14 | C18 | 178.5° | 179.6° |
| N16 | C15 | C18 | C22 | 144.1° | 57.2° |
| N16 | C15 | C18 | C19 | 26.0° | 57.6° |
| N16 | C15 | C18 | H37 | 97.1° | 179.8° |
| N14 | C15 | C18 | C22 | 37.6° | 123.3° |
| N14 | C15 | C18 | C19 | 155.6° | 121.9° |
| N14 | C15 | C18 | H37 | 81.3° | 0.7° |
| O21 | C22 | C18 | H41 | 119.0° | 118.7° |
| O21 | C22 | C18 | H42 | 119.0° | 119.0° |
| O21 | C22 | C18 | C15 | 152.6° | 142.6° |
| O21 | C22 | C18 | C19 | 26.5° | 23.9° |
| O21 | C22 | C18 | H37 | 88.4° | 94.8° |
| C22 | O21 | C20 | H40 | 67.0° | 78.4° |
| O21 | C22 | H41 | H42 | 123.0° | 122.3° |
| C22 | C18 | C15 | C19 | 118.1° | 114.8° |
| C22 | C18 | C15 | H37 | 118.8° | 122.6° |
| C22 | C18 | C19 | H37 | 115.0° | 118.7° |
| C22 | C18 | C19 | H38 | 119.8° | 118.6° |
| C22 | C18 | C19 | H39 | 118.2° | 118.7° |
| C18 | C22 | H41 | H42 | 123.0° | 122.4° |
| C15 | C18 | C19 | H37 | 123.4° | 122.5° |
| C15 | C18 | C19 | H38 | 1.8° | 122.7° |
| C15 | C18 | C19 | H39 | 120.2° | 0.1° |
| C15 | C18 | C22 | H41 | 88.5° | 23.9° |
| C15 | C18 | C22 | H42 | 33.6° | 98.5° |
| C18 | C19 | C20 | H40 | 87.0° | 94.8° |
| C18 | C19 | H38 | H39 | 122.9° | 122.7° |
| C19 | C18 | C22 | H41 | 145.5° | 94.8° |
| C19 | C18 | C22 | H42 | 92.5° | 142.8° |
| H31 | C1 | H30 | H32 | 119.9° | 120.0° |
| H37 | C18 | C19 | H38 | 125.2° | 0.2° |
| H37 | C18 | C19 | H39 | 3.2° | 122.6° |
| H37 | C18 | C22 | H41 | 30.6° | 146.5° |
| H37 | C18 | C22 | H42 | 152.6° | 24.1° |
| H40 | C20 | C19 | H38 | 32.0° | 146.5° |
| H40 | C20 | C19 | H39 | 154.0° | 23.8° |
| H43 | C24 | C25 | H44 | 2.0° | 0.1° |
| H46 | C28 | C27 | H45 | 0.2° | 0.1° |
