QG0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | N5 | doub | 1.30Å | 1.36Å | Aromatic |
| N4 | N5 | sing | 1.28Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.50Å | |
| N6 | C7 | sing | 1.46Å | 1.40Å | |
| N6 | C8 | sing | 1.40Å | 1.44Å | |
| C2 | S9 | sing | 1.76Å | 1.64Å | |
| C8 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C11 | sing | 1.47Å | 1.44Å | |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C15 | sing | 1.53Å | 1.49Å | |
| C13 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.08Å | 1.08Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.08Å | 1.08Å | |
| C17 | H30 | sing | 1.08Å | 1.08Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| S9 | H21 | sing | 1.41Å | 1.30Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| C10 | CL12 | sing | 1.74Å | 1.69Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 110.7° | 105.7° |
| N1 | C2 | N4 | 104.0° | 107.0° |
| N1 | C2 | S9 | 126.5° | 126.5° |
| C2 | N1 | C11 | 121.9° | 127.2° |
| N1 | C3 | N5 | 108.1° | 107.3° |
| N1 | C3 | C7 | 126.7° | 126.4° |
| C3 | N1 | C11 | 127.4° | 127.1° |
| C2 | N4 | N5 | 113.1° | 109.9° |
| N4 | C2 | S9 | 129.3° | 126.5° |
| C3 | N5 | N4 | 103.9° | 110.1° |
| N5 | C3 | C7 | 125.0° | 126.4° |
| C3 | C7 | N6 | 111.6° | 109.5° |
| C3 | C7 | H20 | 109.0° | 109.5° |
| C3 | C7 | H19 | 108.9° | 109.4° |
| C7 | N6 | C8 | 122.4° | 120.0° |
| C7 | N6 | H18 | 106.1° | 120.0° |
| N6 | C7 | H20 | 108.9° | 109.5° |
| N6 | C7 | H19 | 108.9° | 109.5° |
| N6 | C8 | C10 | 119.8° | 120.1° |
| N6 | C8 | C13 | 119.4° | 120.1° |
| C8 | N6 | H18 | 106.2° | 120.0° |
| C2 | S9 | H21 | 102.0° | 100.0° |
| C10 | C8 | C13 | 120.8° | 119.8° |
| C8 | C10 | C14 | 119.6° | 119.9° |
| C8 | C10 | CL12 | 120.5° | 120.0° |
| N1 | C11 | C15 | 112.0° | 109.4° |
| N1 | C11 | H23 | 108.8° | 109.5° |
| N1 | C11 | H22 | 108.8° | 109.4° |
| C8 | C13 | C16 | 120.5° | 120.0° |
| C8 | C13 | H24 | 119.8° | 120.0° |
| C10 | C14 | C17 | 118.0° | 120.0° |
| C10 | C14 | H25 | 121.0° | 120.0° |
| C14 | C10 | CL12 | 119.7° | 120.1° |
| C15 | C11 | H23 | 108.8° | 109.5° |
| C15 | C11 | H22 | 108.9° | 109.4° |
| C11 | C15 | H28 | 109.5° | 109.5° |
| C11 | C15 | H26 | 109.5° | 109.4° |
| C11 | C15 | H27 | 109.4° | 109.5° |
| C13 | C16 | C17 | 120.4° | 120.1° |
| C16 | C13 | H24 | 119.7° | 120.0° |
| C13 | C16 | H29 | 119.8° | 120.0° |
| C14 | C17 | C16 | 120.5° | 120.2° |
| C14 | C17 | H30 | 119.8° | 119.9° |
| C17 | C14 | H25 | 121.0° | 120.0° |
| C17 | C16 | H29 | 119.8° | 120.0° |
| C16 | C17 | H30 | 119.8° | 119.9° |
| H23 | C11 | H22 | 109.5° | 109.5° |
| H28 | C15 | H26 | 109.5° | 109.5° |
| H28 | C15 | H27 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.5° | 109.4° |
| H20 | C7 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C11 | 177.2° | 179.8° |
| N1 | C2 | N4 | S9 | 175.9° | 180.0° |
| C2 | N1 | C3 | N5 | 1.1° | 0.0° |
| N1 | C2 | N4 | N5 | 3.8° | 0.0° |
| C2 | N1 | C3 | C7 | 175.3° | 180.0° |
| C2 | N1 | C11 | C15 | 100.8° | 90.0° |
| C2 | N1 | C11 | H23 | 19.6° | 30.0° |
| C2 | N1 | C11 | H22 | 138.8° | 150.0° |
| N1 | C2 | S9 | H21 | 175.0° | 89.9° |
| C3 | N1 | C2 | N4 | 3.0° | 0.0° |
| N1 | C3 | N5 | C7 | 176.5° | 180.0° |
| N1 | C3 | N5 | N4 | 1.1° | 0.0° |
| N1 | C3 | C7 | N6 | 78.9° | 90.0° |
| C3 | N1 | C2 | S9 | 179.1° | 180.0° |
| C3 | N1 | C11 | C15 | 76.1° | 90.3° |
| C3 | N1 | C11 | H23 | 163.5° | 149.7° |
| C3 | N1 | C11 | H22 | 44.3° | 29.7° |
| N1 | C3 | C7 | H20 | 41.4° | 150.0° |
| N1 | C3 | C7 | H19 | 160.8° | 30.0° |
| C2 | N4 | N5 | C3 | 3.2° | 0.0° |
| N4 | C2 | N1 | C11 | 174.4° | 179.7° |
| N4 | C2 | S9 | H21 | 0.0° | 90.0° |
| N5 | C3 | C7 | N6 | 105.3° | 90.0° |
| N5 | C3 | N1 | C11 | 176.1° | 179.8° |
| N5 | C3 | C7 | H20 | 134.4° | 30.0° |
| N5 | C3 | C7 | H19 | 15.1° | 150.0° |
| N4 | N5 | C3 | C7 | 177.6° | 180.0° |
| N5 | N4 | C2 | S9 | 179.7° | 180.0° |
| C3 | C7 | N6 | H20 | 120.3° | 120.0° |
| C3 | C7 | N6 | H19 | 120.3° | 120.0° |
| C3 | C7 | N6 | C8 | 91.1° | 180.0° |
| C7 | C3 | N1 | C11 | 7.5° | 0.3° |
| C3 | C7 | N6 | H18 | 30.7° | 0.0° |
| C3 | C7 | H20 | H19 | 119.0° | 120.0° |
| C7 | N6 | C8 | H18 | 121.8° | 179.9° |
| C7 | N6 | C8 | C10 | 167.2° | 180.0° |
| C7 | N6 | C8 | C13 | 12.0° | 0.0° |
| N6 | C7 | H20 | H19 | 119.0° | 120.0° |
| N6 | C8 | C10 | C13 | 179.3° | 180.0° |
| N6 | C8 | C10 | C14 | 179.8° | 180.0° |
| N6 | C8 | C13 | C16 | 175.7° | 180.0° |
| N6 | C8 | C13 | H24 | 4.3° | 0.2° |
| C8 | N6 | C7 | H20 | 148.6° | 60.0° |
| C8 | N6 | C7 | H19 | 29.2° | 60.1° |
| N6 | C8 | C10 | CL12 | 5.6° | 0.3° |
| S9 | C2 | N1 | C11 | 1.7° | 0.2° |
| C8 | C10 | C14 | CL12 | 174.2° | 179.7° |
| C10 | C8 | C13 | C16 | 3.6° | 0.0° |
| C8 | C10 | C14 | C17 | 4.3° | 0.3° |
| C10 | C8 | C13 | H24 | 176.4° | 179.8° |
| C10 | C8 | N6 | H18 | 71.0° | 0.0° |
| C8 | C10 | C14 | H25 | 175.7° | 179.8° |
| N1 | C11 | C15 | H23 | 120.4° | 120.0° |
| N1 | C11 | C15 | H22 | 120.4° | 119.9° |
| N1 | C11 | H23 | H22 | 118.8° | 120.0° |
| N1 | C11 | C15 | H28 | 180.0° | 60.0° |
| N1 | C11 | C15 | H26 | 60.0° | 180.0° |
| N1 | C11 | C15 | H27 | 60.0° | 60.0° |
| C13 | C8 | C10 | C14 | 0.9° | 0.0° |
| C8 | C13 | C16 | H24 | 180.0° | 179.8° |
| C8 | C13 | C16 | C17 | 4.7° | 0.2° |
| C8 | C13 | C16 | H29 | 175.4° | 179.7° |
| C13 | C8 | N6 | H18 | 109.7° | 180.0° |
| C13 | C8 | C10 | CL12 | 175.1° | 179.7° |
| C10 | C14 | C17 | H25 | 180.0° | 179.9° |
| C10 | C14 | C17 | C16 | 3.3° | 0.5° |
| C10 | C14 | C17 | H30 | 176.7° | 179.9° |
| C15 | C11 | H23 | H22 | 118.9° | 120.0° |
| C11 | C15 | H28 | H26 | 120.0° | 120.0° |
| C11 | C15 | H28 | H27 | 120.0° | 120.0° |
| C11 | C15 | H26 | H27 | 120.0° | 119.9° |
| C13 | C16 | C17 | C14 | 1.1° | 0.5° |
| C13 | C16 | C17 | H29 | 180.0° | 179.9° |
| C13 | C16 | C17 | H30 | 178.9° | 179.9° |
| C14 | C17 | C16 | H30 | 180.0° | 179.4° |
| C14 | C17 | C16 | H29 | 178.9° | 179.4° |
| C17 | C14 | C10 | CL12 | 178.5° | 180.0° |
| C17 | C16 | C13 | H24 | 175.3° | 180.0° |
| C16 | C17 | C14 | H25 | 176.7° | 179.5° |
| H23 | C11 | C15 | H28 | 59.6° | 180.0° |
| H23 | C11 | C15 | H26 | 179.6° | 59.9° |
| H23 | C11 | C15 | H27 | 60.4° | 60.0° |
| H22 | C11 | C15 | H28 | 59.6° | 59.9° |
| H22 | C11 | C15 | H26 | 60.4° | 60.1° |
| H22 | C11 | C15 | H27 | 179.6° | 180.0° |
| H24 | C13 | C16 | H29 | 4.7° | 0.1° |
| H28 | C15 | H26 | H27 | 120.0° | 120.0° |
| H29 | C16 | C17 | H30 | 1.1° | 0.0° |
| H30 | C17 | C14 | H25 | 3.4° | 0.1° |
| H18 | N6 | C7 | H20 | 89.6° | 120.0° |
| H18 | N6 | C7 | H19 | 151.0° | 120.0° |
| H25 | C14 | C10 | CL12 | 1.5° | 0.0° |
