3QC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.50Å | 1.49Å | |
| C1 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | N3 | sing | 1.47Å | 1.44Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C29 | sing | 1.51Å | 1.48Å | |
| C14 | C33 | sing | 1.51Å | 1.46Å | |
| C19 | C20 | sing | 1.39Å | 1.46Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.39Å | 1.46Å | Aromatic |
| C20 | O28 | sing | 1.36Å | 1.38Å | |
| C21 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.44Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| N3 | C38 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C17 | sing | 1.51Å | 1.49Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | C23 | sing | 1.38Å | 1.46Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C38 | N39 | sing | 1.35Å | 1.37Å | |
| C38 | O48 | doub | 1.22Å | 1.23Å | |
| N39 | C40 | sing | 1.47Å | 1.47Å | |
| N39 | C44 | sing | 1.46Å | 1.46Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C14 | 117.4° | 117.8° |
| C2 | C1 | C6 | 122.4° | 122.3° |
| C1 | C2 | N3 | 115.5° | 109.9° |
| C1 | C2 | H21A | 106.1° | 109.4° |
| C1 | C2 | H22A | 107.5° | 109.5° |
| C14 | C1 | C6 | 120.2° | 119.9° |
| C1 | C14 | C13 | 118.9° | 120.5° |
| C1 | C14 | C33 | 119.4° | 119.8° |
| C1 | C6 | C11 | 121.5° | 119.5° |
| C1 | C6 | C5 | 113.0° | 122.9° |
| N3 | C2 | H21A | 106.1° | 109.4° |
| N3 | C2 | H22A | 107.5° | 109.2° |
| C2 | N3 | C4 | 110.9° | 117.3° |
| C2 | N3 | C38 | 124.4° | 121.3° |
| H21A | C2 | H22A | 114.3° | 109.4° |
| C12 | C11 | C6 | 118.3° | 120.6° |
| C12 | C11 | H11 | 120.8° | 119.8° |
| C11 | C12 | C13 | 119.3° | 119.9° |
| C11 | C12 | H12 | 120.4° | 120.1° |
| C6 | C11 | H11 | 120.8° | 119.7° |
| C11 | C6 | C5 | 125.1° | 117.6° |
| C13 | C12 | H12 | 120.3° | 120.1° |
| C12 | C13 | C14 | 121.7° | 119.7° |
| C12 | C13 | C29 | 120.5° | 120.2° |
| C14 | C13 | C29 | 117.8° | 120.1° |
| C13 | C14 | C33 | 121.7° | 119.8° |
| C13 | C29 | H291 | 109.5° | 109.5° |
| C13 | C29 | H292 | 109.4° | 109.5° |
| C13 | C29 | H293 | 109.5° | 109.5° |
| C14 | C33 | H331 | 109.4° | 109.5° |
| C14 | C33 | H332 | 109.5° | 109.5° |
| C14 | C33 | H333 | 109.5° | 109.5° |
| C20 | C19 | C17 | 116.8° | 119.9° |
| C20 | C19 | H19 | 121.6° | 120.0° |
| C19 | C20 | C21 | 121.3° | 119.9° |
| C19 | C20 | O28 | 120.2° | 120.1° |
| C17 | C19 | H19 | 121.6° | 120.0° |
| C19 | C17 | C5 | 118.8° | 120.0° |
| C19 | C17 | C23 | 120.6° | 120.1° |
| C21 | C20 | O28 | 118.5° | 120.0° |
| C20 | C21 | C22 | 122.2° | 119.9° |
| C20 | C21 | H21 | 118.9° | 120.0° |
| C20 | O28 | H28 | 109.5° | 106.8° |
| C22 | C21 | H21 | 118.9° | 120.0° |
| C21 | C22 | C23 | 116.4° | 120.0° |
| C21 | C22 | H22 | 121.8° | 119.9° |
| C23 | C22 | H22 | 121.8° | 120.0° |
| C22 | C23 | C17 | 122.7° | 120.1° |
| C22 | C23 | H23 | 118.7° | 119.9° |
| H331 | C33 | H332 | 109.5° | 109.4° |
| H331 | C33 | H333 | 109.5° | 109.4° |
| H332 | C33 | H333 | 109.5° | 109.5° |
| C4 | N3 | C38 | 123.5° | 121.4° |
| N3 | C4 | C5 | 102.2° | 107.9° |
| N3 | C4 | H41 | 113.5° | 109.8° |
| N3 | C4 | H42 | 112.0° | 109.8° |
| N3 | C38 | N39 | 120.7° | 120.0° |
| N3 | C38 | O48 | 119.5° | 120.0° |
| C5 | C4 | H41 | 113.5° | 109.8° |
| C5 | C4 | H42 | 112.0° | 109.8° |
| C4 | C5 | C6 | 114.3° | 110.9° |
| C4 | C5 | C17 | 119.1° | 109.2° |
| C4 | C5 | H5 | 109.3° | 109.2° |
| H41 | C4 | H42 | 104.0° | 109.8° |
| C6 | C5 | C17 | 123.7° | 109.1° |
| C6 | C5 | H5 | 96.3° | 109.2° |
| C17 | C5 | H5 | 82.5° | 109.2° |
| C5 | C17 | C23 | 120.5° | 120.0° |
| C17 | C23 | H23 | 118.7° | 120.0° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| N39 | C38 | O48 | 119.9° | 120.0° |
| C38 | N39 | C40 | 128.5° | 120.0° |
| C38 | N39 | C44 | 114.4° | 120.0° |
| C40 | N39 | C44 | 117.1° | 120.0° |
| N39 | C40 | H401 | 109.5° | 109.5° |
| N39 | C40 | H402 | 109.4° | 109.5° |
| N39 | C40 | H403 | 109.5° | 109.5° |
| N39 | C44 | H441 | 109.5° | 109.4° |
| N39 | C44 | H442 | 109.5° | 109.5° |
| N39 | C44 | H443 | 109.5° | 109.5° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H401 | C40 | H403 | 109.5° | 109.4° |
| H402 | C40 | H403 | 109.4° | 109.4° |
| H441 | C44 | H442 | 109.5° | 109.4° |
| H441 | C44 | H443 | 109.5° | 109.5° |
| H442 | C44 | H443 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C14 | C6 | 177.6° | 179.5° |
| C1 | C2 | N3 | H21A | 117.3° | 120.2° |
| C1 | C2 | N3 | H22A | 120.0° | 120.1° |
| C1 | C2 | H21A | H22A | 118.3° | 119.9° |
| C2 | C1 | C6 | C11 | 175.0° | 178.9° |
| C2 | C1 | C14 | C13 | 175.8° | 179.1° |
| C2 | C1 | C14 | C33 | 4.1° | 1.0° |
| C1 | C2 | N3 | C4 | 43.3° | 44.1° |
| C1 | C2 | N3 | C38 | 148.7° | 135.7° |
| C2 | C1 | C6 | C5 | 1.7° | 1.3° |
| C14 | C1 | C2 | N3 | 170.7° | 169.3° |
| C14 | C1 | C2 | H21A | 72.0° | 49.1° |
| C14 | C1 | C2 | H22A | 50.7° | 70.7° |
| C14 | C1 | C6 | C11 | 2.6° | 0.6° |
| C1 | C14 | C13 | C12 | 0.3° | 0.0° |
| C1 | C14 | C13 | C33 | 180.0° | 180.0° |
| C1 | C14 | C13 | C29 | 177.7° | 180.0° |
| C1 | C14 | C33 | H331 | 132.6° | 90.0° |
| C1 | C14 | C33 | H332 | 107.4° | 30.0° |
| C1 | C14 | C33 | H333 | 12.6° | 150.0° |
| C14 | C1 | C6 | C5 | 175.9° | 179.3° |
| C6 | C1 | C2 | N3 | 6.9° | 11.2° |
| C6 | C1 | C2 | H21A | 110.4° | 131.4° |
| C6 | C1 | C2 | H22A | 126.9° | 108.7° |
| C1 | C6 | C11 | C12 | 1.1° | 0.4° |
| C1 | C6 | C11 | C5 | 172.4° | 179.9° |
| C1 | C6 | C11 | H11 | 178.9° | 179.6° |
| C6 | C1 | C14 | C13 | 1.8° | 0.4° |
| C6 | C1 | C14 | C33 | 178.2° | 179.5° |
| C1 | C6 | C5 | C4 | 31.8° | 20.2° |
| C1 | C6 | C5 | C17 | 128.5° | 140.5° |
| C1 | C6 | C5 | H5 | 146.3° | 100.2° |
| N3 | C2 | H21A | H22A | 118.3° | 119.6° |
| C2 | N3 | C4 | C38 | 168.1° | 179.7° |
| C2 | N3 | C4 | C5 | 69.4° | 64.0° |
| C2 | N3 | C4 | H41 | 53.3° | 55.6° |
| C2 | N3 | C4 | H42 | 170.6° | 176.4° |
| C2 | N3 | C38 | N39 | 36.7° | 40.7° |
| C2 | N3 | C38 | O48 | 143.3° | 139.4° |
| H21A | C2 | N3 | C4 | 73.9° | 164.3° |
| H21A | C2 | N3 | C38 | 94.0° | 15.5° |
| H22A | C2 | N3 | C4 | 163.3° | 76.1° |
| H22A | C2 | N3 | C38 | 28.7° | 104.2° |
| C12 | C11 | C6 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.8° | 0.2° |
| C11 | C12 | C13 | C29 | 176.2° | 179.8° |
| C12 | C11 | C6 | C5 | 173.5° | 179.5° |
| C6 | C11 | C12 | C13 | 1.0° | 0.0° |
| C6 | C11 | C12 | H12 | 179.0° | 179.9° |
| C11 | C6 | C5 | C4 | 155.2° | 159.9° |
| C11 | C6 | C5 | C17 | 44.5° | 39.6° |
| C11 | C6 | C5 | H5 | 40.7° | 79.7° |
| H11 | C11 | C12 | C13 | 178.9° | 180.0° |
| H11 | C11 | C12 | H12 | 1.0° | 0.1° |
| H11 | C11 | C6 | C5 | 6.5° | 0.5° |
| C12 | C13 | C14 | C29 | 178.1° | 180.0° |
| C12 | C13 | C14 | C33 | 179.6° | 179.9° |
| C12 | C13 | C29 | H291 | 6.5° | 90.0° |
| C12 | C13 | C29 | H292 | 113.5° | 150.0° |
| C12 | C13 | C29 | H293 | 126.5° | 30.0° |
| H12 | C12 | C13 | C14 | 178.2° | 179.7° |
| H12 | C12 | C13 | C29 | 3.8° | 0.3° |
| C13 | C14 | C33 | H331 | 47.4° | 90.0° |
| C13 | C14 | C33 | H332 | 72.6° | 150.0° |
| C13 | C14 | C33 | H333 | 167.4° | 30.0° |
| C14 | C13 | C29 | H291 | 171.5° | 90.0° |
| C14 | C13 | C29 | H292 | 68.5° | 30.0° |
| C14 | C13 | C29 | H293 | 51.5° | 150.0° |
| C29 | C13 | C14 | C33 | 2.3° | 0.0° |
| C13 | C29 | H291 | H292 | 120.0° | 120.0° |
| C13 | C29 | H291 | H293 | 120.0° | 120.0° |
| C13 | C29 | H292 | H293 | 120.0° | 120.0° |
| C14 | C33 | H331 | H332 | 120.0° | 120.0° |
| C14 | C33 | H331 | H333 | 120.0° | 120.0° |
| C14 | C33 | H332 | H333 | 120.0° | 120.0° |
| C20 | C19 | C17 | H19 | 180.0° | 179.6° |
| C19 | C20 | C21 | O28 | 179.4° | 179.8° |
| C19 | C20 | C21 | C22 | 1.1° | 0.2° |
| C19 | C20 | C21 | H21 | 178.9° | 179.9° |
| C19 | C20 | O28 | H28 | 93.1° | 89.8° |
| C20 | C19 | C17 | C5 | 178.3° | 179.8° |
| C20 | C19 | C17 | C23 | 0.9° | 0.4° |
| C17 | C19 | C20 | C21 | 0.6° | 0.4° |
| C17 | C19 | C20 | O28 | 180.0° | 179.8° |
| C19 | C17 | C23 | C22 | 2.1° | 0.2° |
| C19 | C17 | C5 | C4 | 59.2° | 119.7° |
| C19 | C17 | C5 | C6 | 141.4° | 118.9° |
| C19 | C17 | C5 | C23 | 179.2° | 179.8° |
| C19 | C17 | C5 | H5 | 48.7° | 0.4° |
| C19 | C17 | C23 | H23 | 177.9° | 179.7° |
| H19 | C19 | C20 | C21 | 179.4° | 179.9° |
| H19 | C19 | C20 | O28 | 0.0° | 0.1° |
| H19 | C19 | C17 | C5 | 1.7° | 0.2° |
| H19 | C19 | C17 | C23 | 179.1° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C20 | O28 | H28 | 86.2° | 90.0° |
| O28 | C20 | C21 | C22 | 179.5° | 180.0° |
| O28 | C20 | C21 | H21 | 0.5° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C17 | 1.6° | 0.0° |
| C21 | C22 | C23 | H23 | 178.4° | 180.0° |
| H21 | C21 | C22 | C23 | 180.0° | 179.9° |
| H21 | C21 | C22 | H22 | 0.0° | 0.1° |
| C22 | C23 | C17 | C5 | 177.1° | 180.0° |
| C22 | C23 | C17 | H23 | 180.0° | 179.9° |
| H22 | C22 | C23 | C17 | 178.4° | 180.0° |
| H22 | C22 | C23 | H23 | 1.6° | 0.1° |
| H331 | C33 | H332 | H333 | 120.0° | 119.9° |
| N3 | C4 | C5 | H41 | 122.6° | 119.6° |
| N3 | C4 | C5 | H42 | 120.0° | 119.6° |
| N3 | C4 | H41 | H42 | 121.9° | 120.7° |
| N3 | C4 | C5 | C6 | 65.0° | 47.5° |
| N3 | C4 | C5 | C17 | 96.2° | 167.8° |
| N3 | C4 | C5 | H5 | 171.7° | 72.9° |
| C4 | N3 | C38 | N39 | 156.9° | 139.6° |
| C4 | N3 | C38 | O48 | 23.1° | 40.4° |
| C38 | N3 | C4 | C5 | 122.6° | 115.8° |
| C38 | N3 | C4 | H41 | 114.8° | 124.6° |
| C38 | N3 | C4 | H42 | 2.6° | 3.9° |
| N3 | C38 | N39 | O48 | 180.0° | 180.0° |
| N3 | C38 | N39 | C40 | 22.3° | 173.7° |
| N3 | C38 | N39 | C44 | 158.8° | 6.2° |
| C5 | C4 | H41 | H42 | 121.9° | 120.8° |
| C4 | C5 | C6 | C17 | 160.3° | 120.3° |
| C4 | C5 | C6 | H5 | 114.5° | 120.4° |
| C4 | C5 | C17 | H5 | 108.0° | 119.4° |
| C4 | C5 | C17 | C23 | 121.6° | 60.0° |
| H41 | C4 | C5 | C6 | 57.6° | 72.1° |
| H41 | C4 | C5 | C17 | 141.2° | 48.2° |
| H41 | C4 | C5 | H5 | 49.1° | 167.5° |
| H42 | C4 | C5 | C6 | 175.0° | 167.1° |
| H42 | C4 | C5 | C17 | 23.8° | 72.6° |
| H42 | C4 | C5 | H5 | 68.4° | 46.7° |
| C6 | C5 | C17 | H5 | 92.7° | 119.3° |
| C6 | C5 | C17 | C23 | 37.8° | 61.3° |
| C5 | C17 | C23 | H23 | 2.9° | 0.0° |
| H5 | C5 | C17 | C23 | 130.5° | 179.4° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| C38 | N39 | C40 | C44 | 179.0° | 180.0° |
| C38 | N39 | C40 | H401 | 41.0° | 180.0° |
| C38 | N39 | C40 | H402 | 161.0° | 60.0° |
| C38 | N39 | C40 | H403 | 79.1° | 60.0° |
| C38 | N39 | C44 | H441 | 103.1° | 35.5° |
| C38 | N39 | C44 | H442 | 136.9° | 84.5° |
| C38 | N39 | C44 | H443 | 16.9° | 155.5° |
| O48 | C38 | N39 | C40 | 157.7° | 6.3° |
| O48 | C38 | N39 | C44 | 21.3° | 173.7° |
| N39 | C40 | H401 | H402 | 120.0° | 120.1° |
| N39 | C40 | H401 | H403 | 120.0° | 120.0° |
| N39 | C40 | H402 | H403 | 120.0° | 120.0° |
| C40 | N39 | C44 | H441 | 77.8° | 144.5° |
| C40 | N39 | C44 | H442 | 42.2° | 95.5° |
| C40 | N39 | C44 | H443 | 162.2° | 24.5° |
| C44 | N39 | C40 | H401 | 138.0° | 0.1° |
| C44 | N39 | C40 | H402 | 18.0° | 120.0° |
| C44 | N39 | C40 | H403 | 102.0° | 120.0° |
| N39 | C44 | H441 | H442 | 120.0° | 120.0° |
| N39 | C44 | H441 | H443 | 120.0° | 120.0° |
| N39 | C44 | H442 | H443 | 120.0° | 120.0° |
| H401 | C40 | H402 | H403 | 120.0° | 120.0° |
| H441 | C44 | H442 | H443 | 120.0° | 120.0° |
