Q7R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.52Å | |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.35Å | |
| N | C5 | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.51Å | 1.53Å | |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 121.3° | 120.0° |
| C | C1 | N | 116.7° | 120.0° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.5° |
| O | C1 | N | 122.0° | 120.0° |
| C1 | N | C5 | 125.0° | 120.9° |
| C1 | N | C2 | 122.5° | 120.9° |
| C5 | N | C2 | 111.9° | 118.2° |
| N | C5 | C4 | 108.7° | 108.5° |
| N | C5 | H4 | 109.7° | 109.6° |
| N | C5 | H5 | 109.7° | 109.8° |
| N | C2 | C3 | 109.2° | 108.5° |
| N | C2 | H16 | 109.5° | 109.7° |
| N | C2 | H17 | 109.5° | 109.6° |
| C5 | C4 | N1 | 110.4° | 109.3° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C5 | C4 | H3 | 109.2° | 109.5° |
| C4 | C5 | H4 | 109.7° | 109.7° |
| C4 | C5 | H5 | 109.7° | 109.6° |
| C4 | N1 | C3 | 111.9° | 111.3° |
| C4 | N1 | C6 | 110.3° | 111.0° |
| N1 | C4 | H2 | 109.2° | 109.5° |
| N1 | C4 | H3 | 109.3° | 109.5° |
| C2 | C3 | N1 | 111.4° | 109.3° |
| C2 | C3 | H14 | 109.0° | 109.5° |
| C2 | C3 | H15 | 109.0° | 109.5° |
| C3 | C2 | H16 | 109.5° | 109.6° |
| C3 | C2 | H17 | 109.5° | 109.6° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.8° | 120.0° |
| C14 | C15 | H9 | 120.0° | 120.0° |
| C15 | C14 | H20 | 119.6° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H9 | 120.0° | 120.0° |
| C15 | C16 | H19 | 120.1° | 120.0° |
| C14 | C13 | C6 | 120.2° | 120.0° |
| C14 | C13 | C18 | 118.6° | 120.0° |
| C13 | C14 | H20 | 119.6° | 120.0° |
| C3 | N1 | C6 | 110.8° | 111.0° |
| N1 | C3 | H14 | 109.0° | 109.5° |
| N1 | C3 | H15 | 109.0° | 109.5° |
| N1 | C6 | C13 | 112.3° | 109.5° |
| N1 | C6 | C7 | 112.4° | 109.5° |
| N1 | C6 | H6 | 104.5° | 109.4° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H10 | 119.9° | 120.0° |
| C17 | C16 | H19 | 120.2° | 120.0° |
| C6 | C13 | C18 | 121.2° | 120.0° |
| C13 | C6 | C7 | 117.8° | 109.5° |
| C13 | C6 | H6 | 104.1° | 109.5° |
| C13 | C18 | C17 | 120.7° | 120.0° |
| C13 | C18 | H18 | 119.6° | 120.1° |
| C6 | C7 | C12 | 119.8° | 120.0° |
| C6 | C7 | C8 | 121.6° | 120.0° |
| C7 | C6 | H6 | 104.0° | 109.4° |
| C18 | C17 | H10 | 119.9° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C12 | C7 | C8 | 118.5° | 120.0° |
| C7 | C12 | C11 | 120.7° | 120.0° |
| C7 | C12 | H21 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C7 | C8 | H7 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C11 | C12 | H21 | 119.6° | 120.0° |
| C12 | C11 | H22 | 119.9° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C9 | C8 | H7 | 119.7° | 120.0° |
| C8 | C9 | H23 | 120.0° | 120.0° |
| C11 | C10 | C9 | 119.7° | 120.0° |
| C11 | C10 | H8 | 120.1° | 120.0° |
| C10 | C11 | H22 | 119.9° | 120.0° |
| C9 | C10 | H8 | 120.2° | 120.0° |
| C10 | C9 | H23 | 119.9° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.6° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.4° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 178.0° | 179.9° |
| C | C1 | N | C5 | 4.1° | 180.0° |
| C | C1 | N | C2 | 174.6° | 0.1° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| O | C1 | N | C5 | 174.0° | 0.1° |
| O | C1 | N | C2 | 3.5° | 180.0° |
| O | C1 | C | H11 | 0.0° | 90.0° |
| O | C1 | C | H12 | 120.0° | 150.0° |
| O | C1 | C | H13 | 120.0° | 30.1° |
| C1 | N | C5 | C2 | 171.4° | 179.9° |
| C1 | N | C5 | C4 | 109.9° | 128.8° |
| C1 | N | C2 | C3 | 112.3° | 128.9° |
| C1 | N | C5 | H4 | 10.0° | 111.4° |
| C1 | N | C5 | H5 | 130.2° | 9.1° |
| N | C1 | C | H11 | 178.1° | 90.0° |
| N | C1 | C | H12 | 61.9° | 30.0° |
| N | C1 | C | H13 | 58.1° | 150.0° |
| C1 | N | C2 | H16 | 127.7° | 111.4° |
| C1 | N | C2 | H17 | 7.6° | 9.2° |
| N | C5 | C4 | H4 | 119.9° | 119.7° |
| N | C5 | C4 | H5 | 119.9° | 119.9° |
| N | C5 | C4 | N1 | 58.3° | 53.9° |
| C5 | N | C2 | C3 | 59.3° | 51.2° |
| N | C5 | C4 | H2 | 61.9° | 173.8° |
| N | C5 | C4 | H3 | 178.4° | 66.1° |
| N | C5 | H4 | H5 | 120.4° | 120.5° |
| C5 | N | C2 | H16 | 60.7° | 68.5° |
| C5 | N | C2 | H17 | 179.2° | 170.9° |
| C2 | N | C5 | C4 | 61.5° | 51.2° |
| N | C2 | C3 | H16 | 119.9° | 119.8° |
| N | C2 | C3 | H17 | 120.0° | 119.7° |
| N | C2 | C3 | N1 | 54.2° | 53.8° |
| C2 | N | C5 | H4 | 178.7° | 68.5° |
| C2 | N | C5 | H5 | 58.4° | 171.0° |
| N | C2 | C3 | H14 | 174.5° | 66.1° |
| N | C2 | C3 | H15 | 66.1° | 173.9° |
| N | C2 | H16 | H17 | 120.1° | 120.5° |
| C5 | C4 | N1 | H2 | 120.1° | 119.9° |
| C5 | C4 | N1 | H3 | 120.1° | 120.0° |
| C5 | C4 | N1 | C3 | 55.5° | 63.2° |
| C5 | C4 | N1 | C6 | 179.3° | 172.7° |
| C5 | C4 | H2 | H3 | 119.5° | 120.1° |
| C4 | C5 | H4 | H5 | 120.4° | 120.4° |
| C4 | N1 | C3 | C2 | 53.6° | 63.1° |
| C4 | N1 | C3 | C6 | 123.5° | 124.1° |
| C4 | N1 | C6 | C13 | 48.1° | 177.1° |
| C4 | N1 | C6 | C7 | 176.3° | 57.1° |
| N1 | C4 | H2 | H3 | 119.6° | 120.1° |
| N1 | C4 | C5 | H4 | 178.1° | 65.8° |
| N1 | C4 | C5 | H5 | 61.6° | 173.7° |
| C4 | N1 | C6 | H6 | 64.1° | 62.8° |
| C4 | N1 | C3 | H14 | 173.9° | 56.8° |
| C4 | N1 | C3 | H15 | 66.7° | 176.8° |
| C2 | C3 | N1 | H14 | 120.3° | 119.9° |
| C2 | C3 | N1 | H15 | 120.3° | 120.0° |
| C2 | C3 | N1 | C6 | 177.1° | 172.7° |
| C2 | C3 | H14 | H15 | 119.1° | 120.1° |
| C3 | C2 | H16 | H17 | 120.1° | 120.4° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | H20 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.9° | 0.2° |
| C15 | C14 | C13 | C6 | 179.9° | 179.9° |
| C15 | C14 | C13 | C18 | 0.1° | 0.3° |
| C14 | C15 | C16 | H19 | 179.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.7° | 0.0° |
| C15 | C16 | C17 | H19 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C15 | C16 | C17 | H10 | 179.6° | 179.7° |
| C16 | C15 | C14 | H20 | 179.3° | 180.0° |
| C14 | C13 | C6 | N1 | 96.3° | 44.5° |
| C14 | C13 | C6 | C18 | 179.8° | 179.8° |
| C14 | C13 | C6 | C7 | 130.7° | 75.5° |
| C14 | C13 | C18 | C17 | 0.7° | 0.2° |
| C14 | C13 | C6 | H6 | 16.2° | 164.5° |
| C13 | C14 | C15 | H9 | 179.3° | 180.0° |
| C14 | C13 | C18 | H18 | 179.3° | 179.7° |
| C3 | N1 | C6 | C13 | 172.5° | 58.6° |
| C3 | N1 | C6 | C7 | 51.8° | 178.6° |
| C3 | N1 | C4 | H2 | 64.6° | 176.9° |
| C3 | N1 | C4 | H3 | 175.7° | 56.8° |
| C3 | N1 | C6 | H6 | 60.4° | 61.5° |
| N1 | C3 | H14 | H15 | 119.1° | 120.1° |
| N1 | C3 | C2 | H16 | 65.7° | 65.9° |
| N1 | C3 | C2 | H17 | 174.2° | 173.5° |
| N1 | C6 | C13 | C7 | 133.0° | 120.0° |
| N1 | C6 | C13 | H6 | 112.4° | 120.0° |
| N1 | C6 | C13 | C18 | 83.5° | 135.7° |
| N1 | C6 | C7 | H6 | 112.5° | 119.9° |
| N1 | C6 | C7 | C12 | 123.8° | 136.1° |
| N1 | C6 | C7 | C8 | 52.1° | 44.2° |
| C6 | N1 | C4 | H2 | 59.2° | 52.8° |
| C6 | N1 | C4 | H3 | 60.5° | 67.3° |
| C6 | N1 | C3 | H14 | 62.6° | 67.3° |
| C6 | N1 | C3 | H15 | 56.8° | 52.7° |
| C16 | C17 | C18 | C13 | 0.4° | 0.0° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 179.0° | 179.7° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C13 | C6 | C7 | H6 | 114.5° | 120.1° |
| C6 | C13 | C18 | C17 | 179.6° | 180.0° |
| C13 | C6 | C7 | C12 | 103.2° | 103.9° |
| C13 | C6 | C7 | C8 | 80.9° | 75.9° |
| C6 | C13 | C18 | H18 | 0.4° | 0.1° |
| C6 | C13 | C14 | H20 | 0.1° | 0.0° |
| C18 | C13 | C6 | C7 | 49.6° | 104.3° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C6 | H6 | 164.1° | 15.7° |
| C13 | C18 | C17 | H10 | 179.6° | 180.0° |
| C18 | C13 | C14 | H20 | 179.9° | 179.8° |
| C6 | C7 | C12 | C8 | 176.0° | 179.8° |
| C6 | C7 | C12 | C11 | 174.5° | 180.0° |
| C6 | C7 | C8 | C9 | 174.3° | 180.0° |
| C6 | C7 | C8 | H7 | 5.7° | 0.0° |
| C6 | C7 | C12 | H21 | 5.6° | 0.0° |
| C18 | C17 | C16 | H19 | 179.6° | 180.0° |
| C7 | C12 | C11 | H21 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 1.6° | 0.2° |
| C7 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C7 | C6 | H6 | 11.3° | 16.2° |
| C12 | C7 | C8 | H7 | 178.4° | 179.8° |
| C7 | C12 | C11 | H22 | 179.5° | 179.9° |
| C8 | C7 | C12 | C11 | 1.6° | 0.2° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | NaN° |
| C8 | C7 | C6 | H6 | 164.6° | 164.1° |
| C8 | C7 | C12 | H21 | 178.4° | 179.7° |
| C7 | C8 | C9 | H23 | 179.4° | 180.0° |
| C12 | C11 | C10 | H22 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.2° |
| C12 | C11 | C10 | H8 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.2° |
| C8 | C9 | C10 | H23 | 180.0° | 180.0° |
| C8 | C9 | C10 | H8 | 179.5° | 180.0° |
| C11 | C10 | C9 | H8 | 180.0° | 179.8° |
| C10 | C11 | C12 | H21 | 179.5° | 180.0° |
| C11 | C10 | C9 | H23 | 179.5° | 179.8° |
| C10 | C9 | C8 | H7 | 179.4° | 180.0° |
| C9 | C10 | C11 | H22 | 179.5° | 179.7° |
| H2 | C4 | C5 | H4 | 58.0° | 54.1° |
| H2 | C4 | C5 | H5 | 178.2° | 66.4° |
| H3 | C4 | C5 | H4 | 61.7° | 174.2° |
| H3 | C4 | C5 | H5 | 58.5° | 53.8° |
| H7 | C8 | C9 | H23 | 0.6° | 0.0° |
| H8 | C10 | C11 | H22 | 0.5° | 0.1° |
| H8 | C10 | C9 | H23 | 0.5° | 0.0° |
| H9 | C15 | C16 | H19 | 1.0° | 0.0° |
| H9 | C15 | C14 | H20 | 0.7° | 0.1° |
| H10 | C17 | C18 | H18 | 0.4° | 0.0° |
| H10 | C17 | C16 | H19 | 0.4° | 0.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | C3 | C2 | H16 | 54.6° | 174.1° |
| H14 | C3 | C2 | H17 | 65.5° | 53.6° |
| H15 | C3 | C2 | H16 | 174.0° | 54.1° |
| H15 | C3 | C2 | H17 | 53.9° | 66.5° |
| H21 | C12 | C11 | H22 | 0.5° | 0.1° |
