GKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C8 | sing | 1.55Å | 1.55Å | |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C5 | N2 | sing | 1.48Å | 1.46Å | |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| C9 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C20 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N | doub | 1.30Å | 1.31Å | Aromatic |
| O | C12 | doub | 1.22Å | 1.23Å | |
| C | N | sing | 1.36Å | 1.40Å | Aromatic |
| C | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.75Å | |
| C16 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C6 | C5 | 104.9° | 101.6° |
| C6 | C8 | C7 | 104.2° | 103.0° |
| C6 | C8 | H19 | 110.8° | 110.7° |
| C6 | C8 | H20 | 110.8° | 110.8° |
| C8 | C6 | H21 | 110.6° | 110.9° |
| C8 | C6 | H22 | 110.6° | 111.0° |
| C6 | C5 | N2 | 103.8° | 104.8° |
| C5 | C6 | H21 | 110.6° | 111.0° |
| C5 | C6 | H22 | 110.6° | 111.0° |
| C6 | C5 | H23 | 110.8° | 110.4° |
| C6 | C5 | H24 | 110.8° | 110.3° |
| C8 | C7 | N2 | 103.8° | 107.2° |
| C8 | C7 | H17 | 110.8° | 109.9° |
| C8 | C7 | H18 | 110.9° | 110.0° |
| C7 | C8 | H19 | 110.8° | 110.7° |
| C7 | C8 | H20 | 110.8° | 110.7° |
| C5 | N2 | C7 | 104.1° | 108.6° |
| C5 | N2 | C4 | 113.9° | 111.0° |
| N2 | C5 | H23 | 110.9° | 110.4° |
| N2 | C5 | H24 | 110.8° | 110.4° |
| C7 | N2 | C4 | 113.6° | 111.0° |
| N2 | C7 | H17 | 110.9° | 109.9° |
| N2 | C7 | H18 | 110.9° | 109.9° |
| N2 | C4 | C3 | 112.2° | 109.5° |
| N2 | C4 | H14 | 108.8° | 109.5° |
| N2 | C4 | H15 | 108.8° | 109.5° |
| C4 | C3 | N1 | 111.5° | 109.5° |
| C4 | C3 | H2 | 109.0° | 109.4° |
| C4 | C3 | H3 | 109.0° | 109.4° |
| C3 | C4 | H14 | 108.8° | 109.5° |
| C3 | C4 | H15 | 108.8° | 109.4° |
| C3 | N1 | C1 | 126.5° | 126.3° |
| C3 | N1 | C2 | 127.0° | 126.3° |
| N1 | C3 | H2 | 108.9° | 109.5° |
| N1 | C3 | H3 | 109.0° | 109.5° |
| C1 | C9 | C20 | 117.9° | 120.2° |
| C9 | C1 | N1 | 132.3° | 133.9° |
| C9 | C1 | C | 122.3° | 120.1° |
| C1 | C9 | H13 | 121.1° | 119.9° |
| C9 | C20 | C11 | 121.1° | 120.4° |
| C9 | C20 | H12 | 119.4° | 119.8° |
| C20 | C9 | H13 | 121.1° | 119.9° |
| C1 | N1 | C2 | 106.3° | 107.4° |
| N1 | C1 | C | 105.3° | 106.0° |
| N1 | C2 | N | 114.1° | 110.2° |
| N1 | C2 | H1 | 123.0° | 124.9° |
| C1 | C | N | 110.0° | 106.9° |
| C1 | C | C10 | 119.7° | 119.5° |
| C20 | C11 | C10 | 120.2° | 120.2° |
| C20 | C11 | C12 | 119.2° | 119.9° |
| C11 | C20 | H12 | 119.5° | 119.8° |
| C2 | N | C | 104.3° | 109.6° |
| N | C2 | H1 | 123.0° | 124.9° |
| O | C12 | C11 | 120.7° | 120.0° |
| O | C12 | N3 | 122.4° | 120.0° |
| N | C | C10 | 130.3° | 133.6° |
| C | C10 | C11 | 118.8° | 119.5° |
| C | C10 | H11 | 120.6° | 120.2° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C11 | C10 | H11 | 120.6° | 120.2° |
| C11 | C12 | N3 | 116.9° | 120.0° |
| C12 | N3 | C13 | 122.2° | 120.0° |
| C12 | N3 | H4 | 118.9° | 120.1° |
| N3 | C13 | C14 | 113.4° | 109.4° |
| C13 | N3 | H4 | 118.9° | 120.0° |
| N3 | C13 | H5 | 108.5° | 109.5° |
| N3 | C13 | H6 | 108.5° | 109.4° |
| C13 | C14 | C15 | 120.3° | 119.9° |
| C13 | C14 | C17 | 121.0° | 120.0° |
| C14 | C13 | H5 | 108.5° | 109.5° |
| C14 | C13 | H6 | 108.5° | 109.4° |
| C15 | C14 | C17 | 118.7° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H10 | 120.1° | 120.0° |
| C14 | C17 | C18 | 120.8° | 120.0° |
| C14 | C17 | H7 | 119.6° | 120.0° |
| C15 | C16 | CL | 118.9° | 120.0° |
| C15 | C16 | C19 | 121.7° | 120.0° |
| C16 | C15 | H10 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C18 | C17 | H7 | 119.6° | 120.0° |
| C17 | C18 | H8 | 119.8° | 119.9° |
| CL | C16 | C19 | 119.4° | 120.0° |
| C16 | C19 | C18 | 118.6° | 120.0° |
| C16 | C19 | H9 | 120.7° | 120.0° |
| C19 | C18 | H8 | 119.8° | 120.0° |
| C18 | C19 | H9 | 120.7° | 120.0° |
| H2 | C3 | H3 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.5° |
| H17 | C7 | H18 | 109.5° | 109.9° |
| H19 | C8 | H20 | 109.5° | 110.6° |
| H21 | C6 | H22 | 109.5° | 110.9° |
| H23 | C5 | H24 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C6 | C5 | H21 | 119.3° | 118.0° |
| C8 | C6 | C5 | H22 | 119.3° | 118.1° |
| C6 | C8 | C7 | H19 | 119.2° | 118.4° |
| C6 | C8 | C7 | H20 | 119.2° | 118.5° |
| C8 | C6 | C5 | N2 | 23.5° | 37.0° |
| C6 | C8 | C7 | N2 | 27.4° | 22.3° |
| C6 | C8 | C7 | H17 | 91.7° | 97.1° |
| C6 | C8 | C7 | H18 | 146.5° | 141.7° |
| C6 | C8 | H19 | H20 | 122.4° | 123.3° |
| C8 | C6 | H21 | H22 | 122.2° | 123.9° |
| C8 | C6 | C5 | H23 | 142.6° | 81.8° |
| C8 | C6 | C5 | H24 | 95.6° | 155.9° |
| C5 | C6 | C8 | C7 | 2.4° | 35.6° |
| C6 | C5 | N2 | H23 | 119.1° | 118.8° |
| C6 | C5 | N2 | H24 | 119.1° | 118.8° |
| C6 | C5 | N2 | C7 | 41.6° | 24.1° |
| C6 | C5 | N2 | C4 | 165.8° | 146.4° |
| C5 | C6 | C8 | H19 | 121.5° | 154.0° |
| C5 | C6 | C8 | H20 | 116.8° | 82.8° |
| C5 | C6 | H21 | H22 | 122.1° | 123.9° |
| C6 | C5 | H23 | H24 | 122.6° | 122.3° |
| C8 | C7 | N2 | C5 | 43.4° | 1.0° |
| C8 | C7 | N2 | H17 | 119.1° | 119.4° |
| C8 | C7 | N2 | H18 | 119.1° | 119.6° |
| C8 | C7 | N2 | C4 | 167.9° | 123.3° |
| C8 | C7 | H17 | H18 | 122.6° | 121.2° |
| C7 | C8 | H19 | H20 | 122.4° | 123.1° |
| C7 | C8 | C6 | H21 | 121.6° | 82.4° |
| C7 | C8 | C6 | H22 | 116.9° | 153.7° |
| C5 | N2 | C7 | C4 | 124.5° | 122.3° |
| C5 | N2 | C4 | C3 | 156.4° | 69.1° |
| C5 | N2 | C4 | H14 | 36.0° | 170.8° |
| C5 | N2 | C4 | H15 | 83.1° | 50.8° |
| C5 | N2 | C7 | H17 | 75.7° | 120.4° |
| C5 | N2 | C7 | H18 | 162.5° | 118.6° |
| N2 | C5 | C6 | H21 | 95.8° | 81.0° |
| N2 | C5 | C6 | H22 | 142.7° | 155.2° |
| N2 | C5 | H23 | H24 | 122.6° | 122.3° |
| C7 | N2 | C4 | C3 | 84.6° | 170.0° |
| C7 | N2 | C4 | H14 | 155.0° | 50.0° |
| C7 | N2 | C4 | H15 | 35.8° | 70.0° |
| N2 | C7 | H17 | H18 | 122.6° | 121.0° |
| N2 | C7 | C8 | H19 | 146.5° | 140.7° |
| N2 | C7 | C8 | H20 | 91.8° | 96.3° |
| C7 | N2 | C5 | H23 | 160.7° | 94.7° |
| C7 | N2 | C5 | H24 | 77.5° | 142.9° |
| N2 | C4 | C3 | H14 | 120.4° | 120.0° |
| N2 | C4 | C3 | H15 | 120.4° | 120.0° |
| N2 | C4 | C3 | N1 | 175.9° | 180.0° |
| N2 | C4 | C3 | H2 | 63.8° | 60.0° |
| N2 | C4 | C3 | H3 | 55.6° | 59.9° |
| N2 | C4 | H14 | H15 | 118.8° | 120.0° |
| C4 | N2 | C7 | H17 | 48.8° | 117.3° |
| C4 | N2 | C7 | H18 | 73.1° | 3.7° |
| C4 | N2 | C5 | H23 | 75.1° | 27.6° |
| C4 | N2 | C5 | H24 | 46.8° | 94.8° |
| C4 | C3 | N1 | H2 | 120.3° | 120.0° |
| C4 | C3 | N1 | H3 | 120.3° | 120.0° |
| C4 | C3 | N1 | C1 | 102.2° | 84.9° |
| C4 | C3 | N1 | C2 | 83.4° | 95.3° |
| C4 | C3 | H2 | H3 | 119.1° | 119.9° |
| C3 | C4 | H14 | H15 | 118.8° | 120.0° |
| C3 | N1 | C1 | C9 | 2.2° | 0.1° |
| C3 | N1 | C1 | C2 | 175.3° | 179.8° |
| C3 | N1 | C1 | C | 174.8° | 180.0° |
| C3 | N1 | C2 | N | 174.8° | 179.8° |
| C3 | N1 | C2 | H1 | 5.2° | 0.2° |
| N1 | C3 | H2 | H3 | 119.1° | 120.0° |
| N1 | C3 | C4 | H14 | 55.5° | 60.0° |
| N1 | C3 | C4 | H15 | 63.7° | 60.0° |
| C1 | C9 | C20 | H13 | 180.0° | 180.0° |
| C9 | C1 | N1 | C | 177.0° | 179.9° |
| C9 | C1 | N1 | C2 | 177.5° | 179.7° |
| C1 | C9 | C20 | C11 | 1.5° | 0.2° |
| C9 | C1 | C | N | 177.9° | 180.0° |
| C9 | C1 | C | C10 | 0.9° | 0.3° |
| C1 | C9 | C20 | H12 | 178.5° | 180.0° |
| C20 | C9 | C1 | N1 | 176.8° | 179.9° |
| C20 | C9 | C1 | C | 0.2° | 0.0° |
| C9 | C20 | C11 | H12 | 180.0° | 179.8° |
| C9 | C20 | C11 | C10 | 2.6° | 0.2° |
| C9 | C20 | C11 | C12 | 171.3° | 179.8° |
| C1 | N1 | C2 | N | 0.4° | 0.4° |
| N1 | C1 | C | N | 0.5° | 0.1° |
| N1 | C1 | C | C10 | 178.3° | 179.8° |
| C1 | N1 | C2 | H1 | 179.6° | 180.0° |
| C1 | N1 | C3 | H2 | 18.1° | 155.1° |
| C1 | N1 | C3 | H3 | 137.5° | 35.1° |
| N1 | C1 | C9 | H13 | 3.2° | 0.1° |
| C2 | N1 | C1 | C | 0.5° | 0.2° |
| N1 | C2 | N | H1 | 180.0° | 179.6° |
| N1 | C2 | N | C | 0.1° | 0.4° |
| C2 | N1 | C3 | H2 | 156.2° | 24.7° |
| C2 | N1 | C3 | H3 | 36.9° | 144.7° |
| C1 | C | N | C2 | 0.2° | 0.3° |
| C1 | C | N | C10 | 178.6° | 179.7° |
| C1 | C | C10 | C11 | 0.1° | 0.3° |
| C1 | C | C10 | H11 | 179.9° | 179.7° |
| C | C1 | C9 | H13 | 179.7° | 180.0° |
| C20 | C11 | C12 | O | 43.9° | 179.9° |
| C20 | C11 | C10 | C | 1.8° | 0.1° |
| C20 | C11 | C10 | C12 | 173.8° | 180.0° |
| C20 | C11 | C12 | N3 | 136.8° | 0.0° |
| C20 | C11 | C10 | H11 | 178.2° | 179.9° |
| C11 | C20 | C9 | H13 | 178.5° | 179.8° |
| C2 | N | C | C10 | 178.4° | 180.0° |
| O | C12 | C11 | C10 | 130.0° | 0.1° |
| O | C12 | C11 | N3 | 179.3° | 179.9° |
| O | C12 | N3 | C13 | 16.1° | 0.1° |
| O | C12 | N3 | H4 | 163.8° | 179.9° |
| N | C | C10 | C11 | 178.6° | 179.9° |
| C | N | C2 | H1 | 179.9° | 180.0° |
| N | C | C10 | H11 | 1.4° | 0.1° |
| C | C10 | C11 | H11 | 180.0° | 180.0° |
| C | C10 | C11 | C12 | 172.0° | 179.9° |
| C10 | C11 | C12 | N3 | 49.3° | 180.0° |
| C10 | C11 | C20 | H12 | 177.4° | 180.0° |
| C11 | C12 | N3 | C13 | 163.1° | 180.0° |
| C11 | C12 | N3 | H4 | 16.9° | 0.0° |
| C12 | C11 | C10 | H11 | 8.0° | 0.1° |
| C12 | C11 | C20 | H12 | 8.7° | 0.0° |
| C12 | N3 | C13 | H4 | 180.0° | 180.0° |
| C12 | N3 | C13 | C14 | 142.2° | 180.0° |
| C12 | N3 | C13 | H5 | 21.6° | 60.0° |
| C12 | N3 | C13 | H6 | 97.2° | 60.1° |
| N3 | C13 | C14 | H5 | 120.6° | 120.0° |
| N3 | C13 | C14 | H6 | 120.6° | 119.9° |
| N3 | C13 | C14 | C15 | 38.5° | 90.1° |
| N3 | C13 | C14 | C17 | 142.7° | 89.8° |
| N3 | C13 | H5 | H6 | 118.2° | 120.0° |
| C13 | C14 | C15 | C17 | 178.9° | 179.8° |
| C13 | C14 | C15 | C16 | 178.9° | 179.7° |
| C13 | C14 | C17 | C18 | 179.2° | 180.0° |
| C14 | C13 | N3 | H4 | 37.8° | 0.0° |
| C14 | C13 | H5 | H6 | 118.2° | 120.0° |
| C13 | C14 | C17 | H7 | 0.8° | 0.1° |
| C13 | C14 | C15 | H10 | 1.1° | 0.0° |
| C14 | C15 | C16 | H10 | 180.0° | 179.6° |
| C15 | C14 | C17 | C18 | 0.3° | 0.2° |
| C14 | C15 | C16 | CL | 178.5° | 179.7° |
| C14 | C15 | C16 | C19 | 0.5° | 0.6° |
| C15 | C14 | C13 | H5 | 82.1° | 30.0° |
| C15 | C14 | C13 | H6 | 159.1° | 150.1° |
| C15 | C14 | C17 | H7 | 179.7° | 179.7° |
| C17 | C14 | C15 | C16 | 0.0° | 0.5° |
| C14 | C17 | C18 | H7 | 180.0° | 179.9° |
| C14 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C14 | C13 | H5 | 96.8° | 150.2° |
| C17 | C14 | C13 | H6 | 22.1° | 30.1° |
| C14 | C17 | C18 | H8 | 179.9° | 180.0° |
| C17 | C14 | C15 | H10 | 180.0° | 179.8° |
| C15 | C16 | CL | C19 | 179.0° | 179.7° |
| C15 | C16 | C19 | C18 | 0.7° | 0.3° |
| C15 | C16 | C19 | H9 | 179.3° | 179.7° |
| C17 | C18 | C19 | C16 | 0.4° | 0.0° |
| C17 | C18 | C19 | H8 | 180.0° | 179.9° |
| C17 | C18 | C19 | H9 | 179.6° | 179.9° |
| CL | C16 | C19 | C18 | 178.2° | 180.0° |
| CL | C16 | C19 | H9 | 1.7° | 0.1° |
| CL | C16 | C15 | H10 | 1.5° | 0.1° |
| C16 | C19 | C18 | H9 | 180.0° | 180.0° |
| C16 | C19 | C18 | H8 | 179.6° | 180.0° |
| C19 | C16 | C15 | H10 | 179.5° | 179.8° |
| C19 | C18 | C17 | H7 | 179.9° | 180.0° |
| H2 | C3 | C4 | H14 | 175.8° | 180.0° |
| H2 | C3 | C4 | H15 | 56.6° | 60.0° |
| H3 | C3 | C4 | H14 | 64.8° | 60.0° |
| H3 | C3 | C4 | H15 | 176.0° | 180.0° |
| H4 | N3 | C13 | H5 | 158.4° | 120.0° |
| H4 | N3 | C13 | H6 | 82.7° | 119.9° |
| H7 | C17 | C18 | H8 | 0.1° | 0.1° |
| H8 | C18 | C19 | H9 | 0.4° | 0.0° |
| H12 | C20 | C9 | H13 | 1.5° | 0.1° |
| H17 | C7 | C8 | H19 | 27.5° | 21.3° |
| H17 | C7 | C8 | H20 | 149.1° | 144.3° |
| H18 | C7 | C8 | H19 | 94.4° | 99.9° |
| H18 | C7 | C8 | H20 | 27.3° | 23.2° |
| H19 | C8 | C6 | H21 | 119.2° | 36.0° |
| H19 | C8 | C6 | H22 | 2.3° | 87.9° |
| H20 | C8 | C6 | H21 | 2.5° | 159.1° |
| H20 | C8 | C6 | H22 | 124.0° | 35.3° |
| H21 | C6 | C5 | H23 | 23.3° | 160.2° |
| H21 | C6 | C5 | H24 | 145.1° | 37.9° |
| H22 | C6 | C5 | H23 | 98.2° | 36.3° |
| H22 | C6 | C5 | H24 | 23.6° | 86.0° |
