4VN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.73Å | |
| C7 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | N1 | sing | 1.39Å | 1.40Å | |
| C12 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C17 | sing | 1.51Å | 1.52Å | |
| O1 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | O2 | sing | 1.34Å | 1.31Å | |
| 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 | |
| O2 | 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 | C | 120.7° | 119.9° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C5 | C6 | H15 | 109.3° | 109.4° |
| C5 | C6 | H16 | 109.2° | 109.5° |
| C | C5 | C4 | 118.5° | 120.1° |
| C5 | C | C1 | 120.9° | 120.3° |
| C5 | C | H18 | 119.6° | 119.8° |
| C5 | C4 | C3 | 122.6° | 119.9° |
| C5 | C4 | H14 | 118.7° | 120.0° |
| C | C1 | C2 | 119.8° | 120.1° |
| C | C1 | H1 | 120.1° | 119.9° |
| C1 | C | H18 | 119.5° | 119.9° |
| C4 | C3 | C2 | 116.5° | 119.7° |
| C4 | C3 | C7 | 118.7° | 120.1° |
| C3 | C4 | H14 | 118.7° | 120.1° |
| C1 | C2 | C3 | 121.6° | 119.9° |
| C1 | C2 | CL | 117.8° | 120.1° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C2 | C3 | C7 | 124.8° | 120.2° |
| C3 | C2 | CL | 120.6° | 120.1° |
| C3 | C7 | C8 | 121.5° | 120.5° |
| C3 | C7 | C11 | 121.7° | 120.5° |
| C7 | C8 | C9 | 121.0° | 118.4° |
| C8 | C7 | C11 | 116.7° | 119.1° |
| C7 | C8 | H2 | 119.5° | 120.7° |
| C8 | C9 | C10 | 117.8° | 119.3° |
| C9 | C8 | H2 | 119.5° | 120.9° |
| C8 | C9 | H3 | 121.1° | 120.4° |
| C7 | C11 | N | 124.5° | 120.7° |
| C7 | C11 | H4 | 117.7° | 119.7° |
| C9 | C10 | N | 122.3° | 120.9° |
| C9 | C10 | N1 | 121.4° | 119.6° |
| C10 | C9 | H3 | 121.1° | 120.4° |
| C11 | N | C10 | 117.7° | 121.7° |
| N | C11 | H4 | 117.8° | 119.6° |
| N | C10 | N1 | 116.2° | 119.6° |
| C10 | N1 | C12 | 122.5° | 111.0° |
| C10 | N1 | C16 | 121.3° | 111.0° |
| N1 | C12 | C13 | 111.7° | 109.5° |
| C12 | N1 | C16 | 112.3° | 111.2° |
| N1 | C12 | H5 | 108.9° | 109.5° |
| N1 | C12 | H6 | 108.9° | 109.4° |
| C12 | C13 | C14 | 109.7° | 109.3° |
| C13 | C12 | H5 | 108.9° | 109.5° |
| C13 | C12 | H6 | 108.9° | 109.5° |
| C12 | C13 | H7 | 109.4° | 109.5° |
| C12 | C13 | H8 | 109.4° | 109.5° |
| N1 | C16 | C15 | 111.9° | 109.5° |
| N1 | C16 | H12 | 108.8° | 109.4° |
| N1 | C16 | H13 | 108.9° | 109.5° |
| C16 | C15 | C14 | 109.5° | 109.3° |
| C16 | C15 | H10 | 109.4° | 109.5° |
| C16 | C15 | H11 | 109.5° | 109.6° |
| C15 | C16 | H12 | 108.9° | 109.5° |
| C15 | C16 | H13 | 108.8° | 109.5° |
| C13 | C14 | C15 | 109.6° | 109.1° |
| C13 | C14 | C17 | 113.2° | 109.5° |
| C14 | C13 | H7 | 109.4° | 109.4° |
| C14 | C13 | H8 | 109.4° | 109.5° |
| C13 | C14 | H9 | 106.8° | 109.6° |
| C15 | C14 | C17 | 112.9° | 109.5° |
| C15 | C14 | H9 | 106.9° | 109.5° |
| C14 | C15 | H10 | 109.4° | 109.4° |
| C14 | C15 | H11 | 109.5° | 109.5° |
| C14 | C17 | O1 | 122.2° | 120.0° |
| C14 | C17 | O2 | 114.4° | 120.0° |
| C17 | C14 | H9 | 107.1° | 109.6° |
| O1 | C17 | O2 | 123.4° | 120.0° |
| C17 | O2 | H19 | 109.5° | 117.0° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.6° |
| H10 | C15 | H11 | 109.5° | 109.6° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.4° | 109.4° |
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 | 120.2° | 120.1° |
| O | C6 | C5 | C | 64.9° | 90.1° |
| O | C6 | C5 | C4 | 110.2° | 90.5° |
| O | C6 | H15 | H16 | 119.6° | 120.0° |
| C6 | C5 | C | C4 | 175.2° | 179.4° |
| C6 | C5 | C | C1 | 173.9° | 180.0° |
| C6 | C5 | C4 | C3 | 174.8° | 179.7° |
| C6 | C5 | C4 | H14 | 5.2° | 0.3° |
| C5 | C6 | H15 | H16 | 119.6° | 120.0° |
| C5 | C6 | O | H17 | 180.0° | 180.0° |
| C6 | C5 | C | H18 | 6.1° | 0.5° |
| C5 | C | C1 | H18 | 180.0° | 179.5° |
| C | C5 | C4 | C3 | 0.4° | 0.3° |
| C5 | C | C1 | C2 | 1.5° | 0.5° |
| C5 | C | C1 | H1 | 178.5° | 179.7° |
| C | C5 | C4 | H14 | 179.6° | 179.7° |
| C | C5 | C6 | H15 | 175.0° | 150.0° |
| C | C5 | C6 | H16 | 55.3° | 30.1° |
| C4 | C5 | C | C1 | 1.3° | 0.6° |
| C5 | C4 | C3 | H14 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | C7 | 177.4° | 180.0° |
| C4 | C5 | C6 | H15 | 9.9° | 29.5° |
| C4 | C5 | C6 | H16 | 129.6° | 149.4° |
| C4 | C5 | C | H18 | 178.7° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.8° | 0.2° |
| C | C1 | C2 | CL | 176.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | C7 | 177.6° | 180.0° |
| C4 | C3 | C7 | C8 | 108.7° | 130.3° |
| C4 | C3 | C2 | CL | 176.8° | 180.0° |
| C4 | C3 | C7 | C11 | 66.7° | 50.0° |
| C1 | C2 | C3 | CL | 176.7° | 180.0° |
| C1 | C2 | C3 | C7 | 177.5° | 180.0° |
| C2 | C1 | C | H18 | 178.5° | 180.0° |
| C2 | C3 | C7 | C8 | 68.8° | 49.7° |
| C2 | C3 | C7 | C11 | 115.7° | 130.0° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C2 | C3 | C4 | H14 | 179.7° | 180.0° |
| C3 | C7 | C8 | C11 | 175.7° | 179.6° |
| C3 | C7 | C8 | C9 | 175.1° | 180.0° |
| C7 | C3 | C2 | CL | 0.8° | 0.0° |
| C3 | C7 | C11 | N | 174.6° | 179.7° |
| C3 | C7 | C8 | H2 | 4.9° | 0.1° |
| C3 | C7 | C11 | H4 | 5.4° | 0.0° |
| C7 | C3 | C4 | H14 | 2.6° | 0.0° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C11 | N | 1.0° | 0.7° |
| C7 | C8 | C9 | H3 | 179.8° | 179.9° |
| C8 | C7 | C11 | H4 | 179.0° | 179.7° |
| C9 | C8 | C7 | C11 | 0.6° | 0.3° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | N | 0.6° | 0.0° |
| C8 | C9 | C10 | N1 | 179.4° | 180.0° |
| CL | C2 | C1 | H1 | 4.0° | 0.0° |
| C7 | C11 | N | H4 | 180.0° | 179.6° |
| C7 | C11 | N | C10 | 0.7° | 0.7° |
| C11 | C7 | C8 | H2 | 179.4° | 179.8° |
| C9 | C10 | N | C11 | 0.2° | 0.4° |
| C9 | C10 | N | N1 | 180.0° | 180.0° |
| C9 | C10 | N1 | C12 | 2.4° | 180.0° |
| C9 | C10 | N1 | C16 | 158.3° | 55.8° |
| C10 | C9 | C8 | H2 | 179.8° | 179.9° |
| C11 | N | C10 | N1 | 179.8° | 179.7° |
| N | C10 | N1 | C12 | 177.6° | 0.0° |
| N | C10 | N1 | C16 | 21.7° | 124.3° |
| N | C10 | C9 | H3 | 179.4° | 179.9° |
| C10 | N | C11 | H4 | 179.3° | 179.7° |
| C10 | N1 | C12 | C16 | 157.9° | 124.1° |
| C10 | N1 | C12 | C13 | 145.6° | 174.2° |
| C10 | N1 | C16 | C15 | 145.3° | 174.2° |
| N1 | C10 | C9 | H3 | 0.6° | 0.0° |
| C10 | N1 | C12 | H5 | 94.1° | 54.1° |
| C10 | N1 | C12 | H6 | 25.3° | 65.8° |
| C10 | N1 | C16 | H12 | 24.9° | 65.9° |
| C10 | N1 | C16 | H13 | 94.4° | 54.1° |
| N1 | C12 | C13 | H5 | 120.3° | 120.0° |
| N1 | C12 | C13 | H6 | 120.3° | 120.0° |
| C12 | N1 | C16 | C15 | 56.5° | 61.8° |
| N1 | C12 | C13 | C14 | 56.6° | 59.2° |
| N1 | C12 | H5 | H6 | 119.0° | 119.9° |
| N1 | C12 | C13 | H7 | 176.6° | 179.1° |
| N1 | C12 | C13 | H8 | 63.4° | 60.8° |
| C12 | N1 | C16 | H12 | 176.9° | 58.2° |
| C12 | N1 | C16 | H13 | 63.8° | 178.2° |
| C13 | C12 | N1 | C16 | 56.5° | 61.8° |
| C12 | C13 | C14 | H7 | 120.0° | 119.9° |
| C12 | C13 | C14 | H8 | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 56.9° | 57.7° |
| C12 | C13 | C14 | C17 | 176.1° | 177.6° |
| C13 | C12 | H5 | H6 | 119.0° | 120.0° |
| C12 | C13 | H7 | H8 | 119.9° | 120.2° |
| C12 | C13 | C14 | H9 | 58.5° | 62.2° |
| N1 | C16 | C15 | H12 | 120.3° | 120.0° |
| N1 | C16 | C15 | H13 | 120.3° | 120.0° |
| N1 | C16 | C15 | C14 | 56.4° | 59.2° |
| C16 | N1 | C12 | H5 | 63.8° | 178.2° |
| C16 | N1 | C12 | H6 | 176.8° | 58.2° |
| N1 | C16 | C15 | H10 | 63.6° | 179.0° |
| N1 | C16 | C15 | H11 | 176.5° | 60.8° |
| N1 | C16 | H12 | H13 | 118.9° | 120.0° |
| C16 | C15 | C14 | C13 | 56.7° | 57.7° |
| C16 | C15 | C14 | H10 | 120.0° | 119.9° |
| C16 | C15 | C14 | H11 | 120.0° | 120.0° |
| C16 | C15 | C14 | C17 | 176.2° | 177.6° |
| C16 | C15 | C14 | H9 | 58.7° | 62.2° |
| C16 | C15 | H10 | H11 | 120.0° | 120.2° |
| C15 | C16 | H12 | H13 | 118.9° | 120.0° |
| C13 | C14 | C15 | C17 | 127.1° | 119.9° |
| C13 | C14 | C15 | H9 | 115.4° | 119.9° |
| C13 | C14 | C17 | H9 | 117.5° | 120.2° |
| C13 | C14 | C17 | O1 | 123.8° | 0.0° |
| C13 | C14 | C17 | O2 | 56.4° | 180.0° |
| C14 | C13 | C12 | H5 | 63.7° | 179.2° |
| C14 | C13 | C12 | H6 | 177.0° | 60.8° |
| C14 | C13 | H7 | H8 | 119.9° | 120.1° |
| C13 | C14 | C15 | H10 | 63.3° | 177.6° |
| C13 | C14 | C15 | H11 | 176.7° | 62.3° |
| C15 | C14 | C17 | H9 | 117.3° | 120.2° |
| C15 | C14 | C17 | O1 | 111.0° | 119.7° |
| C15 | C14 | C17 | O2 | 68.8° | 60.4° |
| C15 | C14 | C13 | H7 | 176.9° | 177.6° |
| C15 | C14 | C13 | H8 | 63.1° | 62.3° |
| C14 | C15 | H10 | H11 | 120.0° | 120.1° |
| C14 | C15 | C16 | H12 | 176.8° | 60.8° |
| C14 | C15 | C16 | H13 | 63.9° | 179.2° |
| C14 | C17 | O1 | O2 | 179.7° | 179.9° |
| C17 | C14 | C13 | H7 | 56.1° | 62.5° |
| C17 | C14 | C13 | H8 | 63.8° | 57.6° |
| C17 | C14 | C15 | H10 | 63.8° | 62.6° |
| C17 | C14 | C15 | H11 | 56.2° | 57.6° |
| C14 | C17 | O2 | H19 | 179.7° | 180.0° |
| O1 | C17 | C14 | H9 | 6.4° | 120.2° |
| O1 | C17 | O2 | H19 | 0.0° | 0.0° |
| O2 | C17 | C14 | H9 | 173.9° | 59.8° |
| H1 | C1 | C | H18 | 1.5° | 0.2° |
| H2 | C8 | C9 | H3 | 0.2° | 0.0° |
| H5 | C12 | C13 | H7 | 56.3° | 60.9° |
| H5 | C12 | C13 | H8 | 176.3° | 59.3° |
| H6 | C12 | C13 | H7 | 63.0° | 59.1° |
| H6 | C12 | C13 | H8 | 56.9° | 179.3° |
| H7 | C13 | C14 | H9 | 61.5° | 57.7° |
| H8 | C13 | C14 | H9 | 178.6° | 177.8° |
| H9 | C14 | C15 | H10 | 178.7° | 57.7° |
| H9 | C14 | C15 | H11 | 61.3° | 177.8° |
| H10 | C15 | C16 | H12 | 56.8° | 59.1° |
| H10 | C15 | C16 | H13 | 176.1° | 60.9° |
| H11 | C15 | C16 | H12 | 63.2° | 179.2° |
| H11 | C15 | C16 | H13 | 56.1° | 59.2° |
| H15 | C6 | O | H17 | 59.8° | 60.0° |
| H16 | C6 | O | H17 | 59.8° | 59.9° |
