QM7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | O3 | sing | 1.21Å | 1.41Å | Aromatic |
| N1 | C14 | doub | 1.31Å | 1.31Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| O3 | C12 | sing | 1.34Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.48Å | |
| C15 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C11 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C20 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| O2 | C10 | sing | 1.43Å | 1.42Å | |
| O2 | C9 | sing | 1.36Å | 1.36Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.50Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | N | sing | 1.35Å | 1.34Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C4 | O | sing | 1.43Å | 1.42Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N1 | C14 | 105.5° | 111.5° |
| N1 | O3 | C12 | 108.5° | 111.8° |
| N1 | C14 | C15 | 118.5° | 127.0° |
| N1 | C14 | C11 | 111.9° | 106.1° |
| C16 | C17 | C18 | 119.3° | 119.3° |
| C17 | C16 | C15 | 120.0° | 118.3° |
| C17 | C16 | H19 | 120.0° | 120.8° |
| C16 | C17 | H20 | 120.4° | 120.3° |
| C17 | C18 | C19 | 121.4° | 119.5° |
| C17 | C18 | N2 | 121.3° | 121.1° |
| C18 | C17 | H20 | 120.4° | 120.4° |
| C16 | C15 | C14 | 120.9° | 120.6° |
| C16 | C15 | C20 | 117.1° | 118.9° |
| C15 | C16 | H19 | 120.0° | 120.9° |
| O3 | C12 | C11 | 110.1° | 106.7° |
| O3 | C12 | C13 | 116.3° | 126.7° |
| C19 | C18 | N2 | 117.3° | 119.5° |
| C18 | C19 | H23 | 109.5° | 109.5° |
| C18 | C19 | H22 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | N2 | C20 | 118.3° | 121.9° |
| C14 | C15 | C20 | 121.9° | 120.5° |
| C15 | C14 | C11 | 129.6° | 126.9° |
| C15 | C20 | N2 | 124.0° | 120.6° |
| C15 | C20 | H24 | 118.0° | 119.6° |
| C14 | C11 | C12 | 104.1° | 103.9° |
| C14 | C11 | C10 | 130.1° | 128.0° |
| C11 | C12 | C13 | 133.6° | 126.6° |
| C12 | C11 | C10 | 125.8° | 128.0° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| C12 | C13 | H16 | 109.4° | 109.5° |
| N2 | C20 | H24 | 118.0° | 119.8° |
| C11 | C10 | O2 | 108.3° | 109.5° |
| C11 | C10 | H14 | 109.8° | 109.5° |
| C11 | C10 | H15 | 109.8° | 109.4° |
| C10 | O2 | C9 | 117.2° | 117.0° |
| O2 | C10 | H14 | 109.8° | 109.5° |
| O2 | C10 | H15 | 109.8° | 109.5° |
| O2 | C9 | C8 | 116.2° | 119.5° |
| O2 | C9 | N3 | 119.4° | 119.5° |
| C8 | C9 | N3 | 124.4° | 121.0° |
| C9 | C8 | C7 | 117.2° | 119.3° |
| C9 | C8 | H13 | 121.4° | 120.4° |
| C9 | N3 | C21 | 116.9° | 121.8° |
| C8 | C7 | C6 | 120.3° | 118.4° |
| C7 | C8 | H13 | 121.4° | 120.4° |
| C8 | C7 | H12 | 119.8° | 120.8° |
| N3 | C21 | C6 | 124.0° | 120.7° |
| N3 | C21 | H25 | 118.0° | 119.6° |
| C7 | C6 | C21 | 117.2° | 119.0° |
| C7 | C6 | C5 | 121.1° | 120.5° |
| C6 | C7 | H12 | 119.8° | 120.8° |
| C21 | C6 | C5 | 121.7° | 120.5° |
| C6 | C21 | H25 | 118.0° | 119.7° |
| C6 | C5 | O1 | 121.1° | 120.0° |
| C6 | C5 | N | 116.6° | 120.0° |
| O1 | C5 | N | 122.4° | 120.0° |
| C5 | N | C3 | 122.3° | 120.0° |
| C5 | N | H11 | 118.8° | 120.0° |
| N | C3 | C2 | 110.4° | 109.5° |
| N | C3 | C4 | 110.4° | 109.4° |
| N | C3 | H | 108.5° | 109.5° |
| C3 | N | H11 | 118.9° | 120.0° |
| C2 | C3 | C4 | 111.9° | 109.5° |
| C3 | C2 | C1 | 115.2° | 109.5° |
| C3 | C2 | H7 | 108.0° | 109.5° |
| C3 | C2 | H6 | 108.0° | 109.5° |
| C2 | C3 | H | 107.7° | 109.5° |
| C3 | C4 | O | 111.2° | 109.5° |
| C4 | C3 | H | 107.8° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.5° |
| C3 | C4 | H9 | 109.0° | 109.4° |
| C2 | C1 | C | 112.6° | 109.5° |
| C1 | C2 | H7 | 108.1° | 109.5° |
| C1 | C2 | H6 | 108.0° | 109.5° |
| C2 | C1 | H4 | 108.7° | 109.4° |
| C2 | C1 | H5 | 108.7° | 109.5° |
| C | C1 | H4 | 108.7° | 109.5° |
| C | C1 | H5 | 108.7° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| O | C4 | H8 | 109.0° | 109.5° |
| O | C4 | H9 | 109.1° | 109.4° |
| C4 | O | H10 | 109.5° | 114.0° |
| H18 | C13 | H17 | 109.5° | 109.5° |
| H18 | C13 | H16 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.5° | 109.5° |
| H7 | C2 | H6 | 109.4° | 109.4° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H23 | C19 | H22 | 109.5° | 109.5° |
| H23 | C19 | H21 | 109.5° | 109.5° |
| H22 | C19 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N1 | C14 | C15 | 179.6° | 179.7° |
| O3 | N1 | C14 | C11 | 0.1° | 0.0° |
| N1 | O3 | C12 | C11 | 0.0° | 0.4° |
| N1 | O3 | C12 | C13 | 179.7° | 180.0° |
| N1 | C14 | C15 | C16 | 35.3° | 34.7° |
| C14 | N1 | O3 | C12 | 0.0° | 0.3° |
| N1 | C14 | C15 | C11 | 179.6° | 179.7° |
| N1 | C14 | C15 | C20 | 145.7° | 145.3° |
| N1 | C14 | C11 | C12 | 0.1° | 0.2° |
| N1 | C14 | C11 | C10 | 179.7° | 179.7° |
| C16 | C17 | C18 | H20 | 180.0° | 179.9° |
| C17 | C16 | C15 | H19 | 180.0° | 179.6° |
| C16 | C17 | C18 | C19 | 179.4° | 180.0° |
| C16 | C17 | C18 | N2 | 0.3° | 0.1° |
| C17 | C16 | C15 | C14 | 178.7° | 179.6° |
| C17 | C16 | C15 | C20 | 0.4° | 0.3° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C18 | C19 | N2 | 179.7° | 180.0° |
| C17 | C18 | N2 | C20 | 0.2° | 0.3° |
| C18 | C17 | C16 | H19 | 179.9° | 179.7° |
| C17 | C18 | C19 | H23 | 179.7° | 90.0° |
| C17 | C18 | C19 | H22 | 60.3° | 29.9° |
| C17 | C18 | C19 | H21 | 59.7° | 150.0° |
| C16 | C15 | C14 | C20 | 179.0° | 180.0° |
| C16 | C15 | C14 | C11 | 144.4° | 145.0° |
| C16 | C15 | C20 | N2 | 0.5° | 0.6° |
| C16 | C15 | C20 | H24 | 179.5° | 180.0° |
| C15 | C16 | C17 | H20 | 179.9° | 180.0° |
| O3 | C12 | C11 | C14 | 0.1° | 0.4° |
| O3 | C12 | C11 | C13 | 179.7° | 179.6° |
| O3 | C12 | C11 | C10 | 179.8° | 179.6° |
| O3 | C12 | C13 | H18 | 0.0° | 90.5° |
| O3 | C12 | C13 | H17 | 120.0° | 29.5° |
| O3 | C12 | C13 | H16 | 120.0° | 149.5° |
| C19 | C18 | N2 | C20 | 179.5° | 179.7° |
| C19 | C18 | C17 | H20 | 0.6° | 0.1° |
| C18 | C19 | H23 | H22 | 120.0° | 120.0° |
| C18 | C19 | H23 | H21 | 120.0° | 120.0° |
| C18 | C19 | H22 | H21 | 120.0° | 120.0° |
| C18 | N2 | C20 | C15 | 0.1° | 0.6° |
| C18 | N2 | C20 | H24 | 179.9° | 180.0° |
| N2 | C18 | C17 | H20 | 179.7° | 180.0° |
| N2 | C18 | C19 | H23 | 0.0° | 90.0° |
| N2 | C18 | C19 | H22 | 120.0° | 150.0° |
| N2 | C18 | C19 | H21 | 120.0° | 30.0° |
| C15 | C14 | C11 | C12 | 179.5° | 180.0° |
| C14 | C15 | C20 | N2 | 178.6° | 179.4° |
| C15 | C14 | C11 | C10 | 0.6° | 0.0° |
| C14 | C15 | C16 | H19 | 1.3° | 0.0° |
| C14 | C15 | C20 | H24 | 1.4° | 0.1° |
| C20 | C15 | C14 | C11 | 34.7° | 35.0° |
| C15 | C20 | N2 | H24 | 180.0° | 179.4° |
| C20 | C15 | C16 | H19 | 179.6° | 180.0° |
| C14 | C11 | C12 | C10 | 179.9° | 180.0° |
| C14 | C11 | C12 | C13 | 179.6° | 180.0° |
| C14 | C11 | C10 | O2 | 63.1° | 90.0° |
| C14 | C11 | C10 | H14 | 56.7° | 150.0° |
| C14 | C11 | C10 | H15 | 177.0° | 30.0° |
| C12 | C11 | C10 | O2 | 116.7° | 90.1° |
| C11 | C12 | C13 | H18 | 179.7° | 90.0° |
| C11 | C12 | C13 | H17 | 60.3° | 150.0° |
| C11 | C12 | C13 | H16 | 59.7° | 30.0° |
| C12 | C11 | C10 | H14 | 123.5° | 30.0° |
| C12 | C11 | C10 | H15 | 3.1° | 149.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | H18 | H17 | 120.0° | 120.0° |
| C12 | C13 | H18 | H16 | 120.0° | 120.0° |
| C12 | C13 | H17 | H16 | 120.0° | 120.0° |
| C11 | C10 | O2 | H14 | 119.8° | 120.0° |
| C11 | C10 | O2 | H15 | 119.8° | 120.0° |
| C11 | C10 | O2 | C9 | 162.5° | 180.0° |
| C11 | C10 | H14 | H15 | 120.5° | 119.9° |
| C10 | O2 | C9 | C8 | 70.2° | 180.0° |
| C10 | O2 | C9 | N3 | 111.2° | 0.7° |
| O2 | C10 | H14 | H15 | 120.6° | 120.0° |
| O2 | C9 | C8 | N3 | 178.6° | 179.3° |
| O2 | C9 | C8 | C7 | 178.1° | 180.0° |
| O2 | C9 | N3 | C21 | 178.1° | 179.7° |
| O2 | C9 | C8 | H13 | 1.9° | 0.5° |
| C9 | O2 | C10 | H14 | 42.6° | 59.9° |
| C9 | O2 | C10 | H15 | 77.7° | 60.1° |
| C9 | C8 | C7 | H13 | 180.0° | 179.5° |
| C8 | C9 | N3 | C21 | 0.4° | 0.4° |
| C9 | C8 | C7 | C6 | 0.0° | 0.5° |
| C9 | C8 | C7 | H12 | 180.0° | 179.6° |
| N3 | C9 | C8 | C7 | 0.4° | 0.7° |
| C9 | N3 | C21 | C6 | 0.0° | 0.1° |
| C9 | N3 | C21 | H25 | 180.0° | 179.8° |
| N3 | C9 | C8 | H13 | 179.5° | 179.8° |
| C8 | C7 | C6 | H12 | 180.0° | 179.9° |
| C8 | C7 | C6 | C21 | 0.4° | 0.0° |
| C8 | C7 | C6 | C5 | 179.3° | 180.0° |
| N3 | C21 | C6 | C7 | 0.4° | 0.3° |
| N3 | C21 | C6 | H25 | 180.0° | 179.7° |
| N3 | C21 | C6 | C5 | 179.3° | 179.7° |
| C7 | C6 | C21 | C5 | 179.7° | 179.9° |
| C7 | C6 | C5 | O1 | 150.5° | 0.1° |
| C7 | C6 | C5 | N | 29.5° | 180.0° |
| C7 | C6 | C21 | H25 | 179.6° | 180.0° |
| C6 | C7 | C8 | H13 | 180.0° | 180.0° |
| C21 | C6 | C5 | O1 | 29.2° | 180.0° |
| C21 | C6 | C5 | N | 150.9° | 0.0° |
| C21 | C6 | C7 | H12 | 179.7° | 179.9° |
| C6 | C5 | O1 | N | 180.0° | 179.9° |
| C6 | C5 | N | C3 | 132.2° | 180.0° |
| C5 | C6 | C21 | H25 | 0.7° | 0.0° |
| C6 | C5 | N | H11 | 47.8° | 0.0° |
| C5 | C6 | C7 | H12 | 0.7° | 0.1° |
| O1 | C5 | N | C3 | 47.8° | 0.0° |
| O1 | C5 | N | H11 | 132.3° | 179.9° |
| C5 | N | C3 | H11 | 180.0° | 180.0° |
| C5 | N | C3 | C2 | 158.6° | 155.0° |
| C5 | N | C3 | C4 | 77.1° | 85.0° |
| C5 | N | C3 | H | 40.8° | 35.0° |
| N | C3 | C2 | C4 | 123.4° | 120.0° |
| N | C3 | C2 | H | 118.3° | 120.0° |
| N | C3 | C4 | H | 118.4° | 120.0° |
| N | C3 | C2 | C1 | 177.3° | 65.0° |
| N | C3 | C4 | O | 67.4° | 65.1° |
| N | C3 | C2 | H7 | 56.4° | 55.0° |
| N | C3 | C2 | H6 | 61.9° | 175.0° |
| N | C3 | C4 | H8 | 52.9° | 55.0° |
| N | C3 | C4 | H9 | 172.3° | 175.0° |
| C2 | C3 | C4 | H | 118.2° | 120.0° |
| C3 | C2 | C1 | H7 | 120.8° | 120.0° |
| C3 | C2 | C1 | H6 | 120.8° | 120.1° |
| C3 | C2 | C1 | C | 177.2° | NaN° |
| C2 | C3 | C4 | O | 56.0° | 55.0° |
| C3 | C2 | H7 | H6 | 117.4° | 120.0° |
| C2 | C3 | C4 | H8 | 176.3° | 175.0° |
| C2 | C3 | C4 | H9 | 64.3° | 65.0° |
| C3 | C2 | C1 | H4 | 62.3° | 60.0° |
| C3 | C2 | C1 | H5 | 56.7° | 60.0° |
| C2 | C3 | N | H11 | 21.4° | 25.0° |
| C4 | C3 | C2 | C1 | 59.3° | 175.0° |
| C3 | C4 | O | H8 | 120.3° | 120.0° |
| C3 | C4 | O | H9 | 120.3° | 119.9° |
| C4 | C3 | C2 | H7 | 179.8° | 65.0° |
| C4 | C3 | C2 | H6 | 61.5° | 55.0° |
| C3 | C4 | H8 | H9 | 119.2° | 120.0° |
| C4 | C3 | N | H11 | 102.9° | 95.1° |
| C3 | C4 | O | H10 | 180.0° | 180.0° |
| C2 | C1 | C | H4 | 120.5° | 119.9° |
| C2 | C1 | C | H5 | 120.5° | 120.0° |
| C1 | C2 | H7 | H6 | 117.4° | 120.0° |
| C1 | C2 | C3 | H | 59.0° | 55.0° |
| C2 | C1 | H4 | H5 | 118.6° | 120.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 59.9° |
| C | C1 | C2 | H7 | 56.4° | 60.0° |
| C | C1 | C2 | H6 | 61.9° | 59.9° |
| C | C1 | H4 | H5 | 118.5° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| O | C4 | C3 | H | 174.2° | 175.0° |
| O | C4 | H8 | H9 | 119.2° | 120.0° |
| H19 | C16 | C17 | H20 | 0.1° | 0.4° |
| H18 | C13 | H17 | H16 | 120.0° | 120.0° |
| H7 | C2 | C3 | H | 61.9° | 175.0° |
| H7 | C2 | C1 | H4 | 176.8° | 180.0° |
| H7 | C2 | C1 | H5 | 64.1° | 60.0° |
| H6 | C2 | C3 | H | 179.8° | 65.0° |
| H6 | C2 | C1 | H4 | 58.5° | 60.0° |
| H6 | C2 | C1 | H5 | 177.6° | 179.9° |
| H | C3 | C4 | H8 | 65.5° | 65.0° |
| H | C3 | C4 | H9 | 54.0° | 55.1° |
| H | C3 | N | H11 | 139.2° | 145.0° |
| H13 | C8 | C7 | H12 | 0.0° | 0.1° |
| H8 | C4 | O | H10 | 59.7° | 59.9° |
| H9 | C4 | O | H10 | 59.7° | 60.1° |
| H4 | C1 | C | H1 | 59.5° | 60.0° |
| H4 | C1 | C | H3 | 179.5° | 180.0° |
| H4 | C1 | C | H2 | 60.5° | 60.0° |
| H5 | C1 | C | H1 | 59.5° | 60.0° |
| H5 | C1 | C | H3 | 60.5° | 60.0° |
| H5 | C1 | C | H2 | 179.5° | 179.9° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
| H23 | C19 | H22 | H21 | 120.0° | 120.0° |
