KGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.37Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.46Å | 1.49Å | |
| N2 | C7 | sing | 1.47Å | 1.45Å | |
| C6 | O8 | doub | 1.22Å | 1.25Å | |
| C6 | N9 | sing | 1.35Å | 1.39Å | |
| N9 | C10 | sing | 1.46Å | 1.45Å | |
| C5 | N11 | sing | 1.40Å | 1.38Å | |
| O12 | C13 | sing | 1.44Å | 1.43Å | |
| C13 | C14 | sing | 1.54Å | 1.51Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| O12 | C16 | sing | 1.44Å | 1.43Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| N17 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C19 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | N20 | doub | 1.32Å | 1.36Å | Aromatic |
| N20 | C21 | sing | 1.33Å | 1.38Å | Aromatic |
| N17 | C22 | sing | 1.33Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.43Å | Aromatic |
| C22 | N23 | sing | 1.38Å | 1.37Å | |
| N11 | C24 | sing | 1.35Å | 1.36Å | |
| C21 | C24 | sing | 1.48Å | 1.52Å | |
| C24 | O25 | doub | 1.22Å | 1.25Å | |
| N23 | C26 | sing | 1.40Å | 1.42Å | |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | N28 | sing | 1.32Å | 1.33Å | Aromatic |
| N28 | C29 | doub | 1.32Å | 1.35Å | Aromatic |
| C29 | N30 | sing | 1.32Å | 1.34Å | Aromatic |
| C26 | C31 | sing | 1.39Å | 1.43Å | Aromatic |
| N30 | C31 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| C7 | H35 | sing | 1.09Å | 1.10Å | |
| C7 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H34 | sing | 1.09Å | 1.10Å | |
| N9 | H36 | sing | 0.97Å | 1.00Å | |
| C10 | H37 | sing | 1.09Å | 1.10Å | |
| C10 | H39 | sing | 1.09Å | 1.10Å | |
| C10 | H38 | sing | 1.09Å | 1.10Å | |
| N11 | H40 | sing | 0.97Å | 1.00Å | |
| C13 | H41 | sing | 1.09Å | 1.10Å | |
| C13 | H42 | sing | 1.09Å | 1.10Å | |
| C14 | H43 | sing | 1.09Å | 1.10Å | |
| C15 | H44 | sing | 1.09Å | 1.10Å | |
| C15 | H45 | sing | 1.09Å | 1.10Å | |
| C16 | H47 | sing | 1.09Å | 1.10Å | |
| C16 | H46 | sing | 1.09Å | 1.10Å | |
| C18 | H48 | sing | 1.08Å | 1.08Å | |
| N23 | H49 | sing | 0.97Å | 1.00Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| C29 | H51 | sing | 1.08Å | 1.08Å | |
| C31 | H52 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | N3 | 112.3° | 109.7° |
| N2 | C1 | C5 | 105.1° | 106.0° |
| N2 | C1 | C6 | 130.5° | 127.0° |
| C1 | N2 | C7 | 123.4° | 125.1° |
| N2 | N3 | C4 | 108.3° | 111.2° |
| N3 | N2 | C7 | 123.6° | 125.2° |
| N3 | C4 | C5 | 108.2° | 107.9° |
| N3 | C4 | H32 | 125.9° | 126.0° |
| C1 | C5 | C4 | 105.7° | 105.2° |
| C5 | C1 | C6 | 124.3° | 127.0° |
| C1 | C5 | N11 | 122.6° | 127.4° |
| C4 | C5 | N11 | 131.6° | 127.4° |
| C5 | C4 | H32 | 125.9° | 126.1° |
| C1 | C6 | O8 | 119.7° | 120.0° |
| C1 | C6 | N9 | 121.4° | 120.0° |
| N2 | C7 | H35 | 109.5° | 109.5° |
| N2 | C7 | H33 | 109.5° | 109.4° |
| N2 | C7 | H34 | 109.5° | 109.5° |
| O8 | C6 | N9 | 118.9° | 120.0° |
| C6 | N9 | C10 | 119.5° | 120.0° |
| C6 | N9 | H36 | 120.2° | 120.0° |
| C10 | N9 | H36 | 120.3° | 120.0° |
| N9 | C10 | H37 | 109.5° | 109.4° |
| N9 | C10 | H39 | 109.5° | 109.5° |
| N9 | C10 | H38 | 109.5° | 109.5° |
| C5 | N11 | C24 | 126.0° | 120.0° |
| C5 | N11 | H40 | 117.0° | 120.0° |
| O12 | C13 | C14 | 103.5° | 107.3° |
| C13 | O12 | C16 | 109.1° | 107.0° |
| O12 | C13 | H41 | 110.9° | 109.9° |
| O12 | C13 | H42 | 110.9° | 109.9° |
| C13 | C14 | C15 | 101.1° | 104.2° |
| C13 | C14 | C19 | 112.1° | 110.5° |
| C14 | C13 | H41 | 110.9° | 109.9° |
| C14 | C13 | H42 | 111.0° | 109.8° |
| C13 | C14 | H43 | 110.3° | 110.5° |
| C14 | C15 | C16 | 103.4° | 102.1° |
| C15 | C14 | C19 | 112.4° | 110.5° |
| C15 | C14 | H43 | 110.0° | 110.4° |
| C14 | C15 | H44 | 111.0° | 110.9° |
| C14 | C15 | H45 | 111.0° | 110.9° |
| O12 | C16 | C15 | 106.5° | 103.5° |
| O12 | C16 | H47 | 110.2° | 110.6° |
| O12 | C16 | H46 | 110.2° | 110.6° |
| C16 | C15 | H44 | 111.0° | 111.0° |
| C16 | C15 | H45 | 111.0° | 110.9° |
| C15 | C16 | H47 | 110.2° | 110.6° |
| C15 | C16 | H46 | 110.2° | 110.6° |
| N17 | C18 | C19 | 122.4° | 120.3° |
| C18 | N17 | C22 | 119.7° | 120.0° |
| N17 | C18 | H48 | 118.8° | 119.9° |
| C14 | C19 | C18 | 116.2° | 119.8° |
| C14 | C19 | N20 | 124.6° | 119.9° |
| C19 | C14 | H43 | 110.5° | 110.5° |
| C18 | C19 | N20 | 119.3° | 120.3° |
| C19 | C18 | H48 | 118.8° | 119.8° |
| C19 | N20 | C21 | 118.6° | 120.0° |
| N20 | C21 | C22 | 121.9° | 119.7° |
| N20 | C21 | C24 | 119.0° | 120.2° |
| N17 | C22 | C21 | 118.1° | 119.7° |
| N17 | C22 | N23 | 120.9° | 120.1° |
| C21 | C22 | N23 | 121.0° | 120.2° |
| C22 | C21 | C24 | 119.2° | 120.2° |
| C22 | N23 | C26 | 129.2° | 120.0° |
| C22 | N23 | H49 | 115.4° | 120.0° |
| N11 | C24 | C21 | 112.3° | 120.0° |
| N11 | C24 | O25 | 120.1° | 120.0° |
| C24 | N11 | H40 | 117.0° | 120.1° |
| C21 | C24 | O25 | 127.5° | 120.0° |
| N23 | C26 | C27 | 119.6° | 120.9° |
| N23 | C26 | C31 | 125.2° | 120.9° |
| C26 | N23 | H49 | 115.4° | 120.0° |
| C26 | C27 | N28 | 123.2° | 119.0° |
| C27 | C26 | C31 | 115.2° | 118.2° |
| C26 | C27 | H50 | 118.4° | 120.5° |
| C27 | N28 | C29 | 115.4° | 120.9° |
| N28 | C27 | H50 | 118.4° | 120.5° |
| N28 | C29 | N30 | 127.5° | 121.9° |
| N28 | C29 | H51 | 116.3° | 119.0° |
| C29 | N30 | C31 | 115.6° | 120.9° |
| N30 | C29 | H51 | 116.2° | 119.0° |
| C26 | C31 | N30 | 122.9° | 119.0° |
| C26 | C31 | H52 | 118.5° | 120.5° |
| N30 | C31 | H52 | 118.6° | 120.5° |
| H35 | C7 | H33 | 109.5° | 109.5° |
| H35 | C7 | H34 | 109.5° | 109.5° |
| H33 | C7 | H34 | 109.4° | 109.4° |
| H37 | C10 | H39 | 109.5° | 109.4° |
| H37 | C10 | H38 | 109.5° | 109.5° |
| H39 | C10 | H38 | 109.5° | 109.5° |
| H41 | C13 | H42 | 109.4° | 110.0° |
| H44 | C15 | H45 | 109.5° | 110.8° |
| H47 | C16 | H46 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | N3 | C7 | 170.8° | 179.9° |
| C1 | N2 | N3 | C4 | 3.7° | 0.0° |
| N2 | C1 | C5 | C6 | 176.1° | 179.7° |
| N2 | C1 | C5 | C4 | 3.7° | 0.1° |
| N2 | C1 | C6 | O8 | 150.1° | 89.1° |
| N2 | C1 | C6 | N9 | 30.6° | 90.8° |
| N2 | C1 | C5 | N11 | 174.7° | 180.0° |
| C1 | N2 | C7 | H35 | 169.8° | 95.1° |
| C1 | N2 | C7 | H33 | 49.8° | 144.8° |
| C1 | N2 | C7 | H34 | 70.2° | 24.9° |
| N3 | N2 | C1 | C5 | 0.1° | 0.0° |
| N2 | N3 | C4 | C5 | 6.0° | 0.0° |
| N3 | N2 | C1 | C6 | 175.6° | 179.7° |
| N2 | N3 | C4 | H32 | 174.0° | 180.0° |
| N3 | N2 | C7 | H35 | 0.0° | 85.0° |
| N3 | N2 | C7 | H33 | 120.0° | 35.1° |
| N3 | N2 | C7 | H34 | 120.0° | 155.0° |
| N3 | C4 | C5 | C1 | 6.0° | 0.0° |
| N3 | C4 | C5 | H32 | 180.0° | 180.0° |
| C4 | N3 | N2 | C7 | 167.1° | 180.0° |
| N3 | C4 | C5 | N11 | 172.2° | 180.0° |
| C1 | C5 | C4 | N11 | 178.2° | 180.0° |
| C5 | C1 | N2 | C7 | 171.0° | 180.0° |
| C5 | C1 | C6 | O8 | 24.9° | 91.3° |
| C5 | C1 | C6 | N9 | 154.4° | 88.8° |
| C1 | C5 | N11 | C24 | 162.0° | 180.0° |
| C1 | C5 | C4 | H32 | 174.0° | 180.0° |
| C1 | C5 | N11 | H40 | 18.0° | 0.0° |
| C4 | C5 | C1 | C6 | 172.4° | 179.7° |
| C4 | C5 | N11 | C24 | 16.0° | 0.0° |
| C4 | C5 | N11 | H40 | 164.0° | 180.0° |
| C6 | C1 | N2 | C7 | 4.7° | 0.3° |
| C1 | C6 | O8 | N9 | 179.3° | 179.9° |
| C1 | C6 | N9 | C10 | 172.2° | 175.1° |
| C6 | C1 | C5 | N11 | 9.2° | 0.3° |
| C1 | C6 | N9 | H36 | 7.7° | 4.9° |
| N2 | C7 | H35 | H33 | 120.0° | 120.0° |
| N2 | C7 | H35 | H34 | 120.0° | 120.0° |
| N2 | C7 | H33 | H34 | 120.0° | 120.0° |
| O8 | C6 | N9 | C10 | 7.1° | 5.0° |
| O8 | C6 | N9 | H36 | 172.9° | 175.0° |
| C6 | N9 | C10 | H36 | 180.0° | 179.9° |
| C6 | N9 | C10 | H37 | 180.0° | 180.0° |
| C6 | N9 | C10 | H39 | 60.0° | 60.1° |
| C6 | N9 | C10 | H38 | 60.0° | 59.9° |
| N9 | C10 | H37 | H39 | 120.0° | 120.0° |
| N9 | C10 | H37 | H38 | 120.0° | 120.0° |
| N9 | C10 | H39 | H38 | 120.0° | 120.1° |
| C5 | N11 | C24 | H40 | 180.0° | 180.0° |
| C5 | N11 | C24 | C21 | 179.4° | 180.0° |
| C5 | N11 | C24 | O25 | 3.4° | 0.0° |
| N11 | C5 | C4 | H32 | 7.8° | 0.0° |
| O12 | C13 | C14 | H41 | 119.1° | 119.5° |
| O12 | C13 | C14 | H42 | 119.0° | 119.4° |
| O12 | C13 | C14 | C15 | 40.3° | 2.1° |
| C13 | O12 | C16 | C15 | 10.5° | 40.0° |
| O12 | C13 | C14 | C19 | 79.6° | 116.6° |
| O12 | C13 | H41 | H42 | 122.8° | 121.1° |
| O12 | C13 | C14 | H43 | 156.7° | 120.7° |
| C13 | O12 | C16 | H47 | 130.1° | 158.6° |
| C13 | O12 | C16 | H46 | 109.0° | 78.5° |
| C13 | C14 | C15 | C19 | 119.7° | 118.7° |
| C13 | C14 | C15 | H43 | 116.6° | 118.7° |
| C14 | C13 | O12 | C16 | 32.4° | 26.5° |
| C13 | C14 | C15 | C16 | 33.5° | 20.8° |
| C13 | C14 | C19 | H43 | 123.5° | 122.7° |
| C13 | C14 | C19 | C18 | 87.9° | 33.5° |
| C13 | C14 | C19 | N20 | 92.1° | 146.4° |
| C14 | C13 | H41 | H42 | 122.8° | 121.0° |
| C13 | C14 | C15 | H44 | 85.6° | 139.1° |
| C13 | C14 | C15 | H45 | 152.5° | 97.4° |
| C14 | C15 | C16 | O12 | 15.3° | 37.0° |
| C14 | C15 | C16 | H44 | 119.0° | 118.2° |
| C14 | C15 | C16 | H45 | 119.0° | 118.1° |
| C15 | C14 | C19 | H43 | 123.4° | 122.5° |
| C15 | C14 | C19 | C18 | 159.0° | 81.3° |
| C15 | C14 | C19 | N20 | 21.0° | 98.8° |
| C15 | C14 | C13 | H41 | 78.7° | 117.4° |
| C15 | C14 | C13 | H42 | 159.4° | 121.5° |
| C14 | C15 | H44 | H45 | 122.8° | 123.6° |
| C14 | C15 | C16 | H47 | 104.3° | 155.5° |
| C14 | C15 | C16 | H46 | 134.8° | 81.6° |
| O12 | C16 | C15 | H47 | 119.5° | 118.6° |
| O12 | C16 | C15 | H46 | 119.5° | 118.5° |
| C16 | O12 | C13 | H41 | 86.6° | 93.0° |
| C16 | O12 | C13 | H42 | 151.5° | 145.9° |
| O12 | C16 | C15 | H44 | 103.7° | 155.2° |
| O12 | C16 | C15 | H45 | 134.3° | 81.2° |
| O12 | C16 | H47 | H46 | 121.4° | 122.9° |
| C16 | C15 | C14 | C19 | 86.3° | 139.5° |
| C16 | C15 | C14 | H43 | 150.1° | 97.8° |
| C16 | C15 | H44 | H45 | 122.9° | 123.7° |
| C15 | C16 | H47 | H46 | 121.4° | 122.9° |
| N17 | C18 | C19 | C14 | 177.4° | 180.0° |
| N17 | C18 | C19 | H48 | 180.0° | 180.0° |
| N17 | C18 | C19 | N20 | 2.6° | 0.0° |
| C18 | N17 | C22 | C21 | 2.4° | 0.1° |
| C18 | N17 | C22 | N23 | 177.0° | 180.0° |
| C14 | C19 | C18 | N20 | 180.0° | 179.9° |
| C14 | C19 | N20 | C21 | 178.4° | 180.0° |
| C19 | C14 | C13 | H41 | 161.3° | 123.9° |
| C19 | C14 | C13 | H42 | 39.4° | 2.8° |
| C19 | C14 | C15 | H44 | 154.7° | 102.2° |
| C19 | C14 | C15 | H45 | 32.8° | 21.4° |
| C14 | C19 | C18 | H48 | 2.6° | 0.1° |
| C18 | C19 | N20 | C21 | 1.6° | 0.0° |
| C19 | C18 | N17 | C22 | 3.0° | 0.0° |
| C18 | C19 | C14 | H43 | 35.6° | 156.2° |
| C19 | N20 | C21 | C22 | 1.1° | 0.0° |
| C19 | N20 | C21 | C24 | 177.8° | 180.0° |
| N20 | C19 | C14 | H43 | 144.4° | 23.8° |
| N20 | C19 | C18 | H48 | 177.4° | 180.0° |
| N20 | C21 | C22 | N17 | 1.5° | 0.1° |
| N20 | C21 | C22 | C24 | 178.9° | 179.9° |
| N20 | C21 | C22 | N23 | 177.9° | 180.0° |
| N20 | C21 | C24 | N11 | 15.7° | 3.5° |
| N20 | C21 | C24 | O25 | 167.3° | 176.5° |
| N17 | C22 | C21 | N23 | 179.4° | 179.9° |
| N17 | C22 | C21 | C24 | 177.4° | 180.0° |
| N17 | C22 | N23 | C26 | 13.5° | 6.7° |
| C22 | N17 | C18 | H48 | 177.0° | 179.9° |
| N17 | C22 | N23 | H49 | 166.4° | 173.3° |
| C22 | C21 | C24 | N11 | 163.2° | 176.5° |
| C22 | C21 | C24 | O25 | 13.7° | 3.6° |
| C21 | C22 | N23 | C26 | 165.8° | 173.2° |
| C21 | C22 | N23 | H49 | 14.2° | 6.8° |
| N23 | C22 | C21 | C24 | 3.2° | 0.0° |
| C22 | N23 | C26 | H49 | 180.0° | 180.0° |
| C22 | N23 | C26 | C27 | 173.3° | 169.0° |
| C22 | N23 | C26 | C31 | 6.0° | 11.3° |
| N11 | C24 | C21 | O25 | 177.0° | 180.0° |
| C21 | C24 | N11 | H40 | 0.6° | 0.0° |
| O25 | C24 | N11 | H40 | 176.6° | 180.0° |
| N23 | C26 | C27 | C31 | 179.4° | 179.7° |
| N23 | C26 | C27 | N28 | 175.9° | 180.0° |
| N23 | C26 | C31 | N30 | 179.2° | 179.7° |
| N23 | C26 | C27 | H50 | 4.1° | 0.0° |
| N23 | C26 | C31 | H52 | 0.8° | 0.1° |
| C26 | C27 | N28 | H50 | 180.0° | 180.0° |
| C26 | C27 | N28 | C29 | 5.3° | 0.0° |
| C27 | C26 | C31 | N30 | 1.5° | 0.6° |
| C27 | C26 | N23 | H49 | 6.6° | 11.0° |
| C27 | C26 | C31 | H52 | 178.5° | 179.8° |
| C27 | N28 | C29 | N30 | 2.8° | 0.0° |
| N28 | C27 | C26 | C31 | 4.7° | 0.3° |
| C27 | N28 | C29 | H51 | 177.2° | 179.9° |
| N28 | C29 | N30 | H51 | 180.0° | 179.9° |
| N28 | C29 | N30 | C31 | 0.1° | 0.3° |
| C29 | N28 | C27 | H50 | 174.7° | 180.0° |
| C29 | N30 | C31 | C26 | 0.8° | 0.6° |
| C29 | N30 | C31 | H52 | 179.2° | 179.7° |
| C26 | C31 | N30 | H52 | 180.0° | 179.7° |
| C31 | C26 | N23 | H49 | 174.0° | 168.7° |
| C31 | C26 | C27 | H50 | 175.3° | 179.7° |
| C31 | N30 | C29 | H51 | 179.9° | 179.7° |
| H35 | C7 | H33 | H34 | 120.0° | 120.0° |
| H36 | N9 | C10 | H37 | 0.0° | 0.0° |
| H36 | N9 | C10 | H39 | 120.0° | 120.0° |
| H36 | N9 | C10 | H38 | 120.0° | 120.0° |
| H37 | C10 | H39 | H38 | 120.0° | 120.0° |
| H41 | C13 | C14 | H43 | 37.7° | 1.2° |
| H42 | C13 | C14 | H43 | 84.2° | 119.9° |
| H43 | C14 | C15 | H44 | 31.0° | 20.4° |
| H43 | C14 | C15 | H45 | 90.9° | 144.0° |
| H44 | C15 | C16 | H47 | 136.7° | 86.3° |
| H44 | C15 | C16 | H46 | 15.8° | 36.7° |
| H45 | C15 | C16 | H47 | 14.8° | 37.4° |
| H45 | C15 | C16 | H46 | 106.2° | 160.3° |
