QM5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C11 | doub | 1.21Å | 1.25Å | |
| O4 | C11 | sing | 1.34Å | 1.27Å | |
| C11 | C10 | sing | 1.51Å | 1.57Å | |
| O1 | C8 | sing | 1.43Å | 1.43Å | |
| O1 | C7 | sing | 1.43Å | 1.45Å | |
| C10 | N1 | sing | 1.47Å | 1.43Å | |
| C10 | C8 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| N2 | C3 | sing | 1.40Å | 1.50Å | |
| N2 | N3 | sing | 1.40Å | 1.48Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C12 | sing | 1.40Å | 1.47Å | |
| C9 | O2 | doub | 1.21Å | 1.24Å | |
| C9 | O3 | sing | 1.34Å | 1.28Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | O6 | sing | 1.36Å | 1.40Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| O6 | C18 | sing | 1.43Å | 1.39Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C11 | O4 | 120.1° | 120.0° |
| O5 | C11 | C10 | 120.4° | 120.0° |
| O4 | C11 | C10 | 119.5° | 120.0° |
| C11 | O4 | H22 | 109.5° | 117.0° |
| C11 | C10 | N1 | 107.6° | 109.5° |
| C11 | C10 | C8 | 108.4° | 109.5° |
| C11 | C10 | H7 | 109.2° | 109.5° |
| C8 | O1 | C7 | 116.6° | 114.0° |
| O1 | C8 | C10 | 109.4° | 109.4° |
| O1 | C8 | C9 | 112.2° | 109.4° |
| O1 | C8 | H6 | 108.3° | 109.4° |
| O1 | C7 | C6 | 103.2° | 109.5° |
| O1 | C7 | H4 | 111.0° | 109.5° |
| O1 | C7 | H5 | 111.0° | 109.5° |
| N1 | C10 | C8 | 110.5° | 109.5° |
| N1 | C10 | H7 | 111.1° | 109.5° |
| C10 | N1 | H9 | 109.5° | 111.0° |
| C10 | N1 | H10 | 109.5° | 111.0° |
| C10 | C8 | C9 | 112.4° | 109.5° |
| C10 | C8 | H6 | 107.2° | 109.5° |
| C8 | C10 | H7 | 109.9° | 109.4° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 119.5° | 120.1° |
| C2 | C1 | H14 | 120.3° | 119.9° |
| C1 | C2 | H20 | 120.1° | 120.0° |
| C2 | C3 | N2 | 120.6° | 120.1° |
| C2 | C3 | C4 | 119.8° | 119.8° |
| C3 | C2 | H20 | 120.0° | 120.0° |
| C1 | C6 | C7 | 121.6° | 119.9° |
| C1 | C6 | C5 | 120.8° | 120.1° |
| C6 | C1 | H14 | 120.3° | 120.0° |
| C8 | C9 | O2 | 119.0° | 120.0° |
| C8 | C9 | O3 | 121.6° | 120.0° |
| C9 | C8 | H6 | 107.1° | 109.5° |
| C3 | N2 | N3 | 122.9° | 120.0° |
| N2 | C3 | C4 | 119.6° | 120.1° |
| C3 | N2 | H12 | 106.0° | 120.0° |
| N2 | N3 | C12 | 122.7° | 120.0° |
| N3 | N2 | H12 | 106.0° | 120.0° |
| N2 | N3 | H13 | 106.1° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C7 | C6 | C5 | 117.6° | 119.9° |
| C6 | C7 | H4 | 111.0° | 109.5° |
| C6 | C7 | H5 | 111.0° | 109.5° |
| C6 | C5 | C4 | 119.5° | 120.0° |
| C6 | C5 | H3 | 120.3° | 120.0° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C5 | H3 | 120.3° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | H2 | 119.9° | 120.0° |
| C14 | C13 | H8 | 120.1° | 120.0° |
| C13 | C12 | N3 | 120.9° | 120.0° |
| C13 | C12 | C17 | 119.9° | 119.9° |
| C12 | C13 | H8 | 120.2° | 120.0° |
| N3 | C12 | C17 | 119.2° | 120.0° |
| C12 | N3 | H13 | 106.1° | 120.1° |
| O2 | C9 | O3 | 119.4° | 120.0° |
| C9 | O3 | H21 | 109.5° | 116.9° |
| C14 | C15 | O6 | 120.2° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | H2 | 119.9° | 120.0° |
| C12 | C17 | C16 | 120.1° | 120.0° |
| C12 | C17 | H16 | 119.9° | 120.0° |
| O6 | C15 | C16 | 119.8° | 120.0° |
| C15 | O6 | C18 | 114.0° | 117.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | H15 | 119.9° | 120.0° |
| C17 | C16 | H15 | 119.9° | 120.0° |
| C16 | C17 | H16 | 120.0° | 120.0° |
| O6 | C18 | H17 | 109.5° | 109.4° |
| O6 | C18 | H18 | 109.4° | 109.5° |
| O6 | C18 | H19 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H9 | N1 | H10 | 109.5° | 110.9° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C11 | O4 | C10 | 179.6° | 180.0° |
| O5 | C11 | C10 | N1 | 171.0° | 20.0° |
| O5 | C11 | C10 | C8 | 51.4° | 100.0° |
| O5 | C11 | C10 | H7 | 68.3° | 140.0° |
| O5 | C11 | O4 | H22 | 0.0° | 0.0° |
| O4 | C11 | C10 | N1 | 8.6° | 160.0° |
| O4 | C11 | C10 | C8 | 128.1° | 80.0° |
| O4 | C11 | C10 | H7 | 112.1° | 40.0° |
| C11 | C10 | C8 | O1 | 55.6° | 55.0° |
| C11 | C10 | N1 | C8 | 118.2° | 120.0° |
| C11 | C10 | N1 | H7 | 119.5° | 120.0° |
| C11 | C10 | C8 | H7 | 119.3° | 120.0° |
| C11 | C10 | C8 | C9 | 179.1° | 175.0° |
| C11 | C10 | C8 | H6 | 61.6° | 64.9° |
| C11 | C10 | N1 | H9 | 180.0° | 63.9° |
| C11 | C10 | N1 | H10 | 60.0° | 60.0° |
| C10 | C11 | O4 | H22 | 179.6° | 180.0° |
| O1 | C8 | C10 | N1 | 62.2° | 65.0° |
| O1 | C8 | C10 | C9 | 125.3° | 120.0° |
| O1 | C8 | C10 | H6 | 117.2° | 120.0° |
| O1 | C8 | C9 | H6 | 118.7° | 120.0° |
| C8 | O1 | C7 | C6 | 126.5° | 180.0° |
| O1 | C8 | C9 | O2 | 95.3° | 4.9° |
| O1 | C8 | C9 | O3 | 85.0° | 175.0° |
| C8 | O1 | C7 | H4 | 114.5° | 60.0° |
| C8 | O1 | C7 | H5 | 7.5° | 60.0° |
| O1 | C8 | C10 | H7 | 174.9° | 175.0° |
| C7 | O1 | C8 | C10 | 141.1° | 150.0° |
| O1 | C7 | C6 | C1 | 114.6° | 90.0° |
| C7 | O1 | C8 | C9 | 15.7° | 90.0° |
| O1 | C7 | C6 | H4 | 119.0° | 120.0° |
| O1 | C7 | C6 | H5 | 119.0° | 120.0° |
| O1 | C7 | C6 | C5 | 64.1° | 90.0° |
| O1 | C7 | H4 | H5 | 122.9° | 120.0° |
| C7 | O1 | C8 | H6 | 102.3° | 30.0° |
| N1 | C10 | C8 | H7 | 122.9° | 120.0° |
| N1 | C10 | C8 | C9 | 63.2° | 54.9° |
| N1 | C10 | C8 | H6 | 179.4° | 175.0° |
| C10 | N1 | H9 | H10 | 120.0° | 123.9° |
| C10 | C8 | C9 | H6 | 117.5° | 120.1° |
| C10 | C8 | C9 | O2 | 140.9° | 115.0° |
| C10 | C8 | C9 | O3 | 38.8° | 65.1° |
| C8 | C10 | N1 | H9 | 61.8° | 176.0° |
| C8 | C10 | N1 | H10 | 178.2° | 60.1° |
| C1 | C2 | C3 | H20 | 180.0° | 179.2° |
| C2 | C1 | C6 | H14 | 180.0° | 179.5° |
| C1 | C2 | C3 | N2 | 179.8° | 179.4° |
| C1 | C2 | C3 | C4 | 0.5° | 0.6° |
| C2 | C1 | C6 | C7 | 179.4° | 179.5° |
| C2 | C1 | C6 | C5 | 0.8° | 0.5° |
| C3 | C2 | C1 | C6 | 0.2° | 0.9° |
| C2 | C3 | N2 | C4 | 179.3° | 180.0° |
| C2 | C3 | N2 | N3 | 144.8° | 0.1° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H1 | 179.4° | 179.7° |
| C2 | C3 | N2 | H12 | 93.4° | 180.0° |
| C3 | C2 | C1 | H14 | 179.8° | 179.7° |
| C1 | C6 | C7 | C5 | 178.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H3 | 179.3° | 180.0° |
| C1 | C6 | C7 | H4 | 4.4° | 30.0° |
| C1 | C6 | C7 | H5 | 126.4° | 150.0° |
| C6 | C1 | C2 | H20 | 179.8° | 180.0° |
| C8 | C9 | O2 | O3 | 179.7° | 179.9° |
| C9 | C8 | C10 | H7 | 59.8° | 65.1° |
| C8 | C9 | O3 | H21 | 179.7° | 180.0° |
| C3 | N2 | N3 | H12 | 121.8° | 180.0° |
| N2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | N2 | N3 | C12 | 40.7° | 180.0° |
| N2 | C3 | C4 | H1 | 0.1° | 0.3° |
| C3 | N2 | N3 | H13 | 162.5° | 0.0° |
| N2 | C3 | C2 | H20 | 0.2° | 0.2° |
| N3 | N2 | C3 | C4 | 35.9° | 180.0° |
| N2 | N3 | C12 | C13 | 77.3° | 0.8° |
| N2 | N3 | C12 | H13 | 121.8° | 180.0° |
| N2 | N3 | C12 | C17 | 102.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C4 | C3 | N2 | H12 | 86.0° | 0.0° |
| C4 | C3 | C2 | H20 | 179.5° | 179.7° |
| C7 | C6 | C5 | C4 | 179.4° | 180.0° |
| C7 | C6 | C5 | H3 | 0.6° | 0.0° |
| C6 | C7 | H4 | H5 | 122.9° | 120.0° |
| C7 | C6 | C1 | H14 | 0.6° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 176.9° | 150.0° |
| C5 | C6 | C7 | H5 | 54.9° | 30.0° |
| C5 | C6 | C1 | H14 | 179.2° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | N3 | 179.8° | 179.8° |
| C13 | C14 | C15 | H2 | 180.0° | 179.7° |
| C14 | C13 | C12 | C17 | 0.4° | 0.5° |
| C13 | C14 | C15 | O6 | 179.9° | 179.7° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C13 | C12 | N3 | C17 | 179.4° | 179.2° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C17 | C16 | 0.3° | 0.8° |
| C12 | C13 | C14 | H2 | 179.8° | 179.7° |
| C13 | C12 | N3 | H13 | 44.5° | 179.3° |
| C13 | C12 | C17 | H16 | 179.7° | 179.9° |
| N3 | C12 | C17 | C16 | 179.7° | 180.0° |
| N3 | C12 | C13 | H8 | 0.3° | 0.2° |
| C12 | N3 | N2 | H12 | 81.1° | 0.0° |
| N3 | C12 | C17 | H16 | 0.3° | 0.7° |
| O2 | C9 | C8 | H6 | 23.4° | 124.9° |
| O2 | C9 | O3 | H21 | 0.0° | 0.1° |
| O3 | C9 | C8 | H6 | 156.3° | 55.0° |
| C14 | C15 | O6 | C16 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | O6 | C18 | 171.6° | 180.0° |
| C15 | C14 | C13 | H8 | 179.8° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.1° | 0.5° |
| C12 | C17 | C16 | H16 | 180.0° | 179.3° |
| C17 | C12 | C13 | H8 | 179.6° | 179.5° |
| C17 | C12 | N3 | H13 | 136.1° | 0.0° |
| C12 | C17 | C16 | H15 | 179.9° | 179.4° |
| O6 | C15 | C16 | C17 | 180.0° | 180.0° |
| O6 | C15 | C14 | H2 | 0.1° | 0.0° |
| O6 | C15 | C16 | H15 | 0.0° | 0.0° |
| C15 | O6 | C18 | H17 | 180.0° | 60.0° |
| C15 | O6 | C18 | H18 | 60.0° | 180.0° |
| C15 | O6 | C18 | H19 | 60.0° | 60.0° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C16 | C15 | O6 | C18 | 8.4° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 179.9° | 179.8° |
| O6 | C18 | H17 | H18 | 120.0° | 120.0° |
| O6 | C18 | H17 | H19 | 120.0° | 119.9° |
| O6 | C18 | H18 | H19 | 120.0° | 120.0° |
| H1 | C4 | C5 | H3 | 0.0° | 0.0° |
| H2 | C14 | C13 | H8 | 0.2° | 0.3° |
| H6 | C8 | C10 | H7 | 57.7° | 55.0° |
| H7 | C10 | N1 | H9 | 60.5° | 56.1° |
| H7 | C10 | N1 | H10 | 59.5° | 180.0° |
| H12 | N2 | N3 | H13 | 40.7° | 180.0° |
| H14 | C1 | C2 | H20 | 0.2° | 0.5° |
| H15 | C16 | C17 | H16 | 0.1° | 0.2° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
