4VL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | F | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C10 | N1 | sing | 1.39Å | 1.38Å | |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| O2 | C17 | doub | 1.21Å | 1.32Å | |
| C17 | O1 | sing | 1.34Å | 1.22Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| C | H18 | sing | 1.08Å | 1.08Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | C5 | 110.4° | 109.5° |
| O | C6 | H15 | 109.2° | 109.5° |
| O | C6 | H16 | 109.2° | 109.5° |
| C6 | O | H17 | 109.5° | 114.0° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C6 | C5 | C | 121.0° | 119.9° |
| C5 | C6 | H15 | 109.2° | 109.4° |
| C5 | C6 | H16 | 109.2° | 109.5° |
| C4 | C5 | C | 118.6° | 120.2° |
| C5 | C4 | C3 | 122.1° | 119.9° |
| C5 | C4 | H14 | 119.0° | 120.1° |
| C5 | C | C1 | 120.9° | 120.3° |
| C5 | C | H18 | 119.5° | 119.9° |
| C4 | C3 | C7 | 119.3° | 120.1° |
| C4 | C3 | C2 | 116.5° | 119.7° |
| C3 | C4 | H14 | 119.0° | 120.1° |
| C | C1 | C2 | 118.8° | 120.1° |
| C | C1 | H1 | 120.6° | 120.0° |
| C1 | C | H18 | 119.6° | 119.8° |
| N | C11 | C7 | 124.3° | 120.7° |
| C11 | N | C10 | 117.6° | 121.8° |
| N | C11 | H4 | 117.9° | 119.7° |
| C11 | C7 | C3 | 121.9° | 120.4° |
| C11 | C7 | C8 | 116.5° | 119.1° |
| C7 | C11 | H4 | 117.8° | 119.7° |
| N | C10 | N1 | 116.3° | 119.6° |
| N | C10 | C9 | 122.5° | 120.9° |
| C7 | C3 | C2 | 123.1° | 120.1° |
| C3 | C7 | C8 | 121.2° | 120.5° |
| C3 | C2 | C1 | 123.0° | 119.8° |
| C3 | C2 | F | 118.7° | 120.1° |
| C15 | C16 | N1 | 111.0° | 109.5° |
| C16 | C15 | C14 | 110.5° | 109.3° |
| C16 | C15 | H10 | 109.2° | 109.5° |
| C16 | C15 | H11 | 109.2° | 109.6° |
| C15 | C16 | H12 | 109.1° | 109.5° |
| C15 | C16 | H13 | 109.1° | 109.5° |
| C16 | N1 | C10 | 123.4° | 111.0° |
| C16 | N1 | C12 | 112.3° | 111.2° |
| N1 | C16 | H12 | 109.1° | 109.5° |
| N1 | C16 | H13 | 109.1° | 109.4° |
| C1 | C2 | F | 117.8° | 120.1° |
| C2 | C1 | H1 | 120.6° | 119.9° |
| C7 | C8 | C9 | 120.8° | 118.4° |
| C7 | C8 | H2 | 119.6° | 120.8° |
| C15 | C14 | C17 | 112.3° | 109.5° |
| C15 | C14 | C13 | 110.8° | 109.2° |
| C15 | C14 | H9 | 107.2° | 109.6° |
| C14 | C15 | H10 | 109.2° | 109.5° |
| C14 | C15 | H11 | 109.2° | 109.5° |
| N1 | C10 | C9 | 121.2° | 119.6° |
| C10 | N1 | C12 | 123.2° | 111.0° |
| C10 | C9 | C8 | 117.7° | 119.2° |
| C10 | C9 | H3 | 121.1° | 120.4° |
| N1 | C12 | C13 | 110.6° | 109.5° |
| N1 | C12 | H5 | 109.2° | 109.5° |
| N1 | C12 | H6 | 109.2° | 109.4° |
| C9 | C8 | H2 | 119.6° | 120.8° |
| C8 | C9 | H3 | 121.1° | 120.4° |
| C17 | C14 | C13 | 111.4° | 109.5° |
| C14 | C17 | O2 | 114.1° | 120.0° |
| C14 | C17 | O1 | 121.9° | 120.0° |
| C17 | C14 | H9 | 107.5° | 109.5° |
| C14 | C13 | C12 | 110.2° | 109.2° |
| C14 | C13 | H7 | 109.3° | 109.5° |
| C14 | C13 | H8 | 109.3° | 109.6° |
| C13 | C14 | H9 | 107.3° | 109.5° |
| O2 | C17 | O1 | 124.0° | 120.0° |
| C17 | O1 | H19 | 109.5° | 117.0° |
| C13 | C12 | H5 | 109.2° | 109.5° |
| C13 | C12 | H6 | 109.2° | 109.5° |
| C12 | C13 | H7 | 109.3° | 109.5° |
| C12 | C13 | H8 | 109.3° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.4° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H15 | C6 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | C5 | H15 | 120.2° | 120.0° |
| O | C6 | C5 | H16 | 120.1° | 120.0° |
| O | C6 | C5 | C4 | 100.1° | 90.0° |
| O | C6 | C5 | C | 81.5° | 89.7° |
| O | C6 | H15 | H16 | 119.6° | 120.0° |
| C6 | C5 | C4 | C | 178.5° | 179.8° |
| C6 | C5 | C4 | C3 | 176.4° | 180.0° |
| C6 | C5 | C | C1 | 175.0° | 179.7° |
| C6 | C5 | C4 | H14 | 3.6° | 0.0° |
| C5 | C6 | H15 | H16 | 119.5° | 120.0° |
| C5 | C6 | O | H17 | 180.0° | 180.0° |
| C6 | C5 | C | H18 | 5.0° | 0.2° |
| C5 | C4 | C3 | H14 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 3.5° | 0.5° |
| C5 | C4 | C3 | C7 | 170.1° | 180.0° |
| C5 | C4 | C3 | C2 | 1.4° | 0.0° |
| C4 | C5 | C6 | H15 | 20.1° | 150.0° |
| C4 | C5 | C6 | H16 | 139.8° | 30.0° |
| C4 | C5 | C | H18 | 176.6° | 180.0° |
| C | C5 | C4 | C3 | 2.1° | 0.2° |
| C5 | C | C1 | H18 | 180.0° | 179.5° |
| C5 | C | C1 | C2 | 1.3° | 0.5° |
| C5 | C | C1 | H1 | 178.7° | 179.7° |
| C | C5 | C4 | H14 | 177.9° | 179.8° |
| C | C5 | C6 | H15 | 158.4° | 30.2° |
| C | C5 | C6 | H16 | 38.7° | 150.3° |
| C4 | C3 | C7 | C11 | 32.0° | 50.2° |
| C4 | C3 | C7 | C2 | 167.8° | 180.0° |
| C4 | C3 | C2 | C1 | 3.8° | 0.0° |
| C4 | C3 | C7 | C8 | 140.5° | 130.0° |
| C4 | C3 | C2 | F | 176.4° | 180.0° |
| C | C1 | C2 | C3 | 2.5° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | F | 175.2° | 179.7° |
| N | C11 | C7 | H4 | 180.0° | 179.3° |
| N | C11 | C7 | C3 | 179.4° | 179.6° |
| N | C11 | C7 | C8 | 7.7° | 0.6° |
| C11 | N | C10 | N1 | 177.5° | 179.7° |
| C11 | N | C10 | C9 | 0.5° | 0.4° |
| C7 | C11 | N | C10 | 6.0° | 0.7° |
| C11 | C7 | C3 | C8 | 172.5° | 179.8° |
| C11 | C7 | C3 | C2 | 160.2° | 129.7° |
| C11 | C7 | C8 | C9 | 3.2° | 0.2° |
| C11 | C7 | C8 | H2 | 176.8° | 179.7° |
| N | C10 | N1 | C16 | 13.2° | 0.0° |
| N | C10 | N1 | C9 | 178.0° | 180.0° |
| N | C10 | N1 | C12 | 179.4° | 124.2° |
| N | C10 | C9 | C8 | 4.5° | 0.0° |
| N | C10 | C9 | H3 | 175.4° | 179.9° |
| C10 | N | C11 | H4 | 174.0° | 180.0° |
| C7 | C3 | C2 | C1 | 171.9° | 180.0° |
| C7 | C3 | C2 | F | 15.5° | 0.0° |
| C3 | C7 | C8 | C9 | 176.0° | 180.0° |
| C3 | C7 | C8 | H2 | 3.9° | 0.1° |
| C3 | C7 | C11 | H4 | 0.6° | 0.3° |
| C7 | C3 | C4 | H14 | 10.0° | 0.1° |
| C3 | C2 | C1 | F | 172.7° | 180.0° |
| C2 | C3 | C7 | C8 | 27.3° | 50.1° |
| C3 | C2 | C1 | H1 | 177.5° | 180.0° |
| C2 | C3 | C4 | H14 | 178.6° | 180.0° |
| C15 | C16 | N1 | H12 | 120.2° | 120.1° |
| C15 | C16 | N1 | H13 | 120.2° | 120.0° |
| C16 | C15 | C14 | H10 | 120.1° | 119.9° |
| C16 | C15 | C14 | H11 | 120.2° | 120.0° |
| C15 | C16 | N1 | C10 | 132.0° | 174.2° |
| C15 | C16 | N1 | C12 | 59.4° | 61.7° |
| C16 | C15 | C14 | C17 | 178.1° | 177.5° |
| C16 | C15 | C14 | C13 | 52.8° | 57.7° |
| C16 | C15 | C14 | H9 | 64.0° | 62.3° |
| C16 | C15 | H10 | H11 | 119.5° | 120.2° |
| C15 | C16 | H12 | H13 | 119.3° | 120.0° |
| N1 | C16 | C15 | C14 | 55.0° | 59.2° |
| C16 | N1 | C10 | C12 | 167.4° | 124.2° |
| C16 | N1 | C10 | C9 | 164.8° | 180.0° |
| C16 | N1 | C12 | C13 | 60.2° | 61.7° |
| C16 | N1 | C12 | H5 | 179.6° | 58.4° |
| C16 | N1 | C12 | H6 | 59.9° | 178.3° |
| N1 | C16 | C15 | H10 | 175.1° | 60.8° |
| N1 | C16 | C15 | H11 | 65.2° | 179.1° |
| N1 | C16 | H12 | H13 | 119.3° | 119.9° |
| C2 | C1 | C | H18 | 178.7° | 180.0° |
| C7 | C8 | C9 | C10 | 2.5° | 0.1° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | H3 | 177.5° | 180.0° |
| C8 | C7 | C11 | H4 | 172.3° | 179.9° |
| F | C2 | C1 | H1 | 4.8° | 0.0° |
| C15 | C14 | C17 | C13 | 124.9° | 119.7° |
| C15 | C14 | C17 | H9 | 117.8° | 120.3° |
| C15 | C14 | C13 | H9 | 116.8° | 120.1° |
| C15 | C14 | C17 | O2 | 47.8° | 119.7° |
| C15 | C14 | C17 | O1 | 132.8° | 60.4° |
| C15 | C14 | C13 | C12 | 53.7° | 57.7° |
| C15 | C14 | C13 | H7 | 173.8° | 62.3° |
| C15 | C14 | C13 | H8 | 66.5° | 177.6° |
| C14 | C15 | H10 | H11 | 119.5° | 120.0° |
| C14 | C15 | C16 | H12 | 175.2° | 179.2° |
| C14 | C15 | C16 | H13 | 65.3° | 60.8° |
| N1 | C10 | C9 | C8 | 173.3° | 180.0° |
| C10 | N1 | C12 | C13 | 131.1° | 174.1° |
| N1 | C10 | C9 | H3 | 6.7° | 0.1° |
| C10 | N1 | C12 | H5 | 10.9° | 65.8° |
| C10 | N1 | C12 | H6 | 108.7° | 54.1° |
| C10 | N1 | C16 | H12 | 11.8° | 54.1° |
| C10 | N1 | C16 | H13 | 107.7° | 65.8° |
| C9 | C10 | N1 | C12 | 2.6° | 55.8° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | H2 | 177.5° | 180.0° |
| N1 | C12 | C13 | C14 | 56.8° | 59.2° |
| N1 | C12 | C13 | H5 | 120.2° | 120.1° |
| N1 | C12 | C13 | H6 | 120.1° | 120.0° |
| N1 | C12 | H5 | H6 | 119.5° | 119.9° |
| N1 | C12 | C13 | H7 | 176.9° | 60.7° |
| N1 | C12 | C13 | H8 | 63.4° | 179.2° |
| C12 | N1 | C16 | H12 | 179.6° | 178.2° |
| C12 | N1 | C16 | H13 | 60.9° | 58.3° |
| C17 | C14 | C13 | H9 | 117.5° | 120.1° |
| C14 | C17 | O2 | O1 | 179.4° | 179.9° |
| C17 | C14 | C13 | C12 | 179.4° | 177.6° |
| C17 | C14 | C13 | H7 | 60.4° | 57.6° |
| C17 | C14 | C13 | H8 | 59.3° | 62.5° |
| C17 | C14 | C15 | H10 | 61.8° | 57.6° |
| C17 | C14 | C15 | H11 | 57.9° | 62.5° |
| C14 | C17 | O1 | H19 | 179.4° | 179.9° |
| C13 | C14 | C17 | O2 | 77.2° | 0.0° |
| C13 | C14 | C17 | O1 | 102.2° | 180.0° |
| C14 | C13 | C12 | H7 | 120.1° | 119.9° |
| C14 | C13 | C12 | H8 | 120.1° | 120.0° |
| C14 | C13 | C12 | H5 | 177.0° | 60.9° |
| C14 | C13 | C12 | H6 | 63.4° | 179.2° |
| C14 | C13 | H7 | H8 | 119.7° | 120.2° |
| C13 | C14 | C15 | H10 | 172.9° | 62.3° |
| C13 | C14 | C15 | H11 | 67.4° | 177.7° |
| O2 | C17 | C14 | H9 | 165.5° | 120.0° |
| O2 | C17 | O1 | H19 | 0.0° | 0.0° |
| O1 | C17 | C14 | H9 | 15.1° | 59.9° |
| C13 | C12 | H5 | H6 | 119.5° | 120.0° |
| C12 | C13 | H7 | H8 | 119.6° | 120.1° |
| C12 | C13 | C14 | H9 | 63.1° | 62.4° |
| H1 | C1 | C | H18 | 1.3° | 0.3° |
| H2 | C8 | C9 | H3 | 2.5° | 0.1° |
| H5 | C12 | C13 | H7 | 62.9° | 179.2° |
| H5 | C12 | C13 | H8 | 56.8° | 59.1° |
| H6 | C12 | C13 | H7 | 56.8° | 59.3° |
| H6 | C12 | C13 | H8 | 176.5° | 60.8° |
| H7 | C13 | C14 | H9 | 57.0° | 177.7° |
| H8 | C13 | C14 | H9 | 176.8° | 57.6° |
| H9 | C14 | C15 | H10 | 56.1° | 177.8° |
| H9 | C14 | C15 | H11 | 175.8° | 57.7° |
| H10 | C15 | C16 | H12 | 64.7° | 59.3° |
| H10 | C15 | C16 | H13 | 54.9° | 179.3° |
| H11 | C15 | C16 | H12 | 55.0° | 60.9° |
| H11 | C15 | C16 | H13 | 174.6° | 59.1° |
| H15 | C6 | O | H17 | 59.9° | 60.1° |
| H16 | C6 | O | H17 | 59.8° | 60.0° |
