3XJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | doub | 1.21Å | 1.25Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C10 | sing | 1.48Å | 1.54Å | |
| C13 | O3 | sing | 1.35Å | 1.25Å | |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C7 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.35Å | 1.39Å | |
| C6 | O1 | doub | 1.22Å | 1.16Å | |
| N | C3 | sing | 1.40Å | 1.41Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C | O | sing | 1.36Å | 1.38Å | |
| C5 | CL | sing | 1.74Å | 1.71Å | |
| O | C14 | sing | 1.43Å | 1.38Å | |
| C14 | C18 | sing | 1.53Å | 1.49Å | |
| C14 | O4 | sing | 1.43Å | 1.39Å | |
| C18 | O7 | sing | 1.43Å | 1.41Å | |
| C18 | C17 | sing | 1.53Å | 1.48Å | |
| O4 | C15 | sing | 1.43Å | 1.43Å | |
| C17 | O6 | sing | 1.43Å | 1.39Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | C19 | sing | 1.53Å | 1.51Å | |
| C16 | O5 | sing | 1.43Å | 1.39Å | |
| C19 | O8 | sing | 1.43Å | 1.42Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| O7 | H15 | sing | 0.97Å | 0.95Å | |
| C14 | H | sing | 1.09Å | 1.10Å | |
| O8 | H18 | sing | 0.97Å | 0.95Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | C10 | 116.5° | 120.0° |
| O2 | C13 | O3 | 125.8° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | C7 | 120.5° | 120.0° |
| C9 | C8 | H8 | 119.7° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | C13 | 119.2° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C10 | C13 | O3 | 117.7° | 120.0° |
| C13 | C10 | C11 | 121.0° | 120.1° |
| C13 | O3 | H19 | 109.5° | 117.0° |
| C8 | C7 | C6 | 116.3° | 120.0° |
| C8 | C7 | C12 | 119.8° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.8° | 120.0° |
| C10 | C11 | H10 | 119.6° | 120.0° |
| C6 | C7 | C12 | 123.8° | 120.0° |
| C7 | C6 | N | 118.3° | 120.1° |
| C7 | C6 | O1 | 121.9° | 120.0° |
| C7 | C12 | C11 | 119.2° | 120.0° |
| C7 | C12 | H11 | 120.4° | 119.9° |
| C12 | C11 | H10 | 119.6° | 120.0° |
| C11 | C12 | H11 | 120.4° | 120.0° |
| N | C6 | O1 | 119.7° | 120.0° |
| C6 | N | C3 | 130.3° | 120.0° |
| C6 | N | H7 | 114.9° | 120.0° |
| N | C3 | C2 | 119.1° | 120.0° |
| N | C3 | C4 | 122.1° | 120.0° |
| C3 | N | H7 | 114.9° | 120.0° |
| C3 | C2 | C1 | 121.1° | 120.1° |
| C2 | C3 | C4 | 118.8° | 119.9° |
| C3 | C2 | H5 | 119.5° | 120.0° |
| C2 | C1 | C | 120.9° | 120.0° |
| C1 | C2 | H5 | 119.5° | 120.0° |
| C2 | C1 | H4 | 119.5° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C3 | C4 | H6 | 120.3° | 120.0° |
| C1 | C | C5 | 118.7° | 120.0° |
| C1 | C | O | 124.8° | 120.0° |
| C | C1 | H4 | 119.6° | 120.0° |
| C4 | C5 | C | 121.2° | 120.0° |
| C4 | C5 | CL | 119.0° | 120.0° |
| C5 | C4 | H6 | 120.3° | 120.0° |
| C5 | C | O | 116.5° | 120.0° |
| C | C5 | CL | 119.7° | 120.0° |
| C | O | C14 | 120.0° | 117.0° |
| O | C14 | C18 | 108.1° | 109.5° |
| O | C14 | O4 | 113.8° | 109.5° |
| O | C14 | H | 108.4° | 109.5° |
| C18 | C14 | O4 | 111.1° | 109.4° |
| C14 | C18 | O7 | 108.9° | 109.6° |
| C14 | C18 | C17 | 112.0° | 109.1° |
| C18 | C14 | H | 107.0° | 109.5° |
| C14 | C18 | H3 | 107.9° | 109.5° |
| C14 | O4 | C15 | 112.2° | 114.1° |
| O4 | C14 | H | 108.2° | 109.5° |
| O7 | C18 | C17 | 110.7° | 109.5° |
| C18 | O7 | H15 | 109.5° | 114.0° |
| O7 | C18 | H3 | 109.1° | 109.5° |
| C18 | C17 | O6 | 113.9° | 109.5° |
| C18 | C17 | C16 | 110.5° | 109.0° |
| C17 | C18 | H3 | 108.1° | 109.5° |
| C18 | C17 | H2 | 106.1° | 109.6° |
| O4 | C15 | C16 | 110.7° | 109.5° |
| O4 | C15 | C19 | 106.6° | 109.5° |
| O4 | C15 | H12 | 108.8° | 109.5° |
| O6 | C17 | C16 | 112.5° | 109.5° |
| C17 | O6 | H14 | 109.5° | 114.0° |
| O6 | C17 | H2 | 107.2° | 109.5° |
| C17 | C16 | C15 | 112.8° | 109.1° |
| C17 | C16 | O5 | 111.9° | 109.5° |
| C16 | C17 | H2 | 106.0° | 109.6° |
| C17 | C16 | H1 | 106.3° | 109.5° |
| C16 | C15 | C19 | 115.0° | 109.5° |
| C15 | C16 | O5 | 111.6° | 109.5° |
| C16 | C15 | H12 | 107.8° | 109.5° |
| C15 | C16 | H1 | 106.2° | 109.5° |
| C15 | C19 | O8 | 110.7° | 109.4° |
| C19 | C15 | H12 | 107.8° | 109.4° |
| C15 | C19 | H16 | 109.1° | 109.5° |
| C15 | C19 | H17 | 109.1° | 109.5° |
| C16 | O5 | H13 | 109.5° | 114.0° |
| O5 | C16 | H1 | 107.6° | 109.6° |
| C19 | O8 | H18 | 109.5° | 114.0° |
| O8 | C19 | H16 | 109.1° | 109.5° |
| O8 | C19 | H17 | 109.2° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | C10 | C9 | 0.5° | 0.0° |
| O2 | C13 | C10 | O3 | 179.1° | 180.0° |
| O2 | C13 | C10 | C11 | 179.2° | 180.0° |
| O2 | C13 | O3 | H19 | 0.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C13 | 178.9° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | C6 | 174.4° | 180.0° |
| C9 | C8 | C7 | C12 | 1.3° | 0.2° |
| C9 | C10 | C13 | C11 | 178.6° | 180.0° |
| C9 | C10 | C13 | O3 | 178.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.1° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C9 | C8 | H8 | 179.7° | 180.0° |
| C9 | C10 | C11 | H10 | 179.7° | 180.0° |
| C13 | C10 | C11 | C12 | 178.4° | 179.7° |
| C10 | C13 | O3 | H19 | 179.0° | 180.0° |
| C13 | C10 | C9 | H9 | 1.1° | 0.0° |
| C13 | C10 | C11 | H10 | 1.6° | 0.1° |
| O3 | C13 | C10 | C11 | 0.1° | 0.0° |
| C8 | C7 | C6 | C12 | 175.5° | 179.8° |
| C8 | C7 | C12 | C11 | 1.7° | 0.5° |
| C8 | C7 | C6 | N | 135.4° | 0.2° |
| C8 | C7 | C6 | O1 | 41.1° | 179.8° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | C12 | H11 | 178.3° | 179.7° |
| C10 | C11 | C12 | C7 | 1.2° | 0.6° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 178.7° | 179.7° |
| C6 | C7 | C12 | C11 | 173.6° | 179.7° |
| C7 | C6 | N | O1 | 176.6° | 180.0° |
| C7 | C6 | N | C3 | 179.2° | 175.3° |
| C6 | C7 | C8 | H8 | 5.6° | 0.0° |
| C6 | C7 | C12 | H11 | 6.4° | 0.0° |
| C7 | C6 | N | H7 | 0.8° | 4.6° |
| C7 | C12 | C11 | H11 | 180.0° | 179.7° |
| C12 | C7 | C6 | N | 49.1° | 180.0° |
| C12 | C7 | C6 | O1 | 134.4° | 0.0° |
| C12 | C7 | C8 | H8 | 178.7° | 179.7° |
| C7 | C12 | C11 | H10 | 178.8° | 179.7° |
| C6 | N | C3 | H7 | 180.0° | 179.9° |
| C6 | N | C3 | C2 | 176.2° | 144.9° |
| C6 | N | C3 | C4 | 7.5° | 35.2° |
| O1 | C6 | N | C3 | 4.2° | 4.6° |
| O1 | C6 | N | H7 | 175.8° | 175.4° |
| N | C3 | C2 | C4 | 176.4° | 179.9° |
| N | C3 | C2 | C1 | 176.2° | 180.0° |
| N | C3 | C4 | C5 | 176.3° | 180.0° |
| N | C3 | C4 | H6 | 3.7° | 0.2° |
| N | C3 | C2 | H5 | 3.8° | 0.0° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.7° |
| C2 | C3 | N | H7 | 3.8° | 35.0° |
| C3 | C2 | C1 | H4 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C | H4 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.6° | 0.6° |
| C2 | C1 | C | O | 178.2° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C | 0.4° | 0.2° |
| C3 | C4 | C5 | CL | 177.6° | 179.7° |
| C4 | C3 | N | H7 | 172.6° | 144.9° |
| C4 | C3 | C2 | H5 | 179.8° | 180.0° |
| C1 | C | C5 | C4 | 0.8° | 0.5° |
| C1 | C | C5 | O | 177.9° | 179.5° |
| C1 | C | C5 | CL | 177.2° | 179.5° |
| C1 | C | O | C14 | 15.4° | 0.0° |
| C | C1 | C2 | H5 | 179.9° | 179.8° |
| C4 | C5 | C | CL | 178.0° | 180.0° |
| C4 | C5 | C | O | 178.6° | 180.0° |
| C5 | C | O | C14 | 166.9° | 179.5° |
| C | C5 | C4 | H6 | 179.5° | 180.0° |
| C5 | C | C1 | H4 | 179.4° | 179.8° |
| O | C | C5 | CL | 0.6° | 0.0° |
| C | O | C14 | C18 | 178.6° | 170.0° |
| C | O | C14 | O4 | 54.7° | 70.0° |
| C | O | C14 | H | 65.8° | 50.0° |
| O | C | C1 | H4 | 1.7° | 0.3° |
| CL | C5 | C4 | H6 | 2.4° | 0.0° |
| O | C14 | C18 | O4 | 125.5° | 120.0° |
| O | C14 | C18 | H | 116.6° | 120.0° |
| O | C14 | O4 | H | 120.6° | 120.0° |
| O | C14 | C18 | O7 | 168.8° | 177.7° |
| O | C14 | C18 | C17 | 68.4° | 62.4° |
| O | C14 | O4 | C15 | 60.9° | 58.9° |
| O | C14 | C18 | H3 | 50.5° | 57.5° |
| C18 | C14 | O4 | H | 117.2° | 120.0° |
| C14 | C18 | O7 | C17 | 123.6° | 119.7° |
| C14 | C18 | O7 | H3 | 117.6° | 120.2° |
| C14 | C18 | C17 | H3 | 118.8° | 119.9° |
| C18 | C14 | O4 | C15 | 61.3° | 61.2° |
| C14 | C18 | C17 | O6 | 177.5° | 176.9° |
| C14 | C18 | C17 | C16 | 49.7° | 57.0° |
| C14 | C18 | O7 | H15 | 180.0° | 59.9° |
| C14 | C18 | C17 | H2 | 64.8° | 62.9° |
| O4 | C14 | C18 | O7 | 65.7° | 62.3° |
| O4 | C14 | C18 | C17 | 57.1° | 57.7° |
| C14 | O4 | C15 | C16 | 58.3° | 61.2° |
| C14 | O4 | C15 | C19 | 176.0° | 178.9° |
| C14 | O4 | C15 | H12 | 60.0° | 58.9° |
| O4 | C14 | C18 | H3 | 176.0° | 177.5° |
| O7 | C18 | C17 | H3 | 119.5° | 120.1° |
| O7 | C18 | C17 | O6 | 55.8° | 56.9° |
| O7 | C18 | C17 | C16 | 72.0° | 63.0° |
| O7 | C18 | C14 | H | 52.3° | 57.7° |
| O7 | C18 | C17 | H2 | 173.5° | 177.1° |
| C18 | C17 | O6 | C16 | 126.8° | 119.5° |
| C18 | C17 | O6 | H2 | 117.1° | 120.3° |
| C18 | C17 | C16 | H2 | 114.6° | 120.0° |
| C18 | C17 | C16 | C15 | 47.5° | 57.0° |
| C18 | C17 | C16 | O5 | 174.3° | 176.9° |
| C18 | C17 | O6 | H14 | 180.0° | 60.0° |
| C17 | C18 | O7 | H15 | 56.4° | 179.6° |
| C17 | C18 | C14 | H | 175.1° | 177.6° |
| C18 | C17 | C16 | H1 | 68.4° | 62.9° |
| O4 | C15 | C16 | C17 | 51.2° | 57.6° |
| O4 | C15 | C16 | C19 | 120.8° | 120.0° |
| O4 | C15 | C16 | H12 | 118.9° | 120.0° |
| O4 | C15 | C19 | H12 | 116.6° | 120.0° |
| O4 | C15 | C16 | O5 | 178.2° | 177.5° |
| O4 | C15 | C19 | O8 | 60.2° | 65.0° |
| C15 | O4 | C14 | H | 178.5° | 178.9° |
| O4 | C15 | C16 | H1 | 64.8° | 62.3° |
| O4 | C15 | C19 | H16 | 60.0° | 55.0° |
| O4 | C15 | C19 | H17 | 179.6° | 175.0° |
| O6 | C17 | C16 | H2 | 116.8° | 120.2° |
| O6 | C17 | C16 | C15 | 176.1° | 176.8° |
| O6 | C17 | C16 | O5 | 57.1° | 63.3° |
| O6 | C17 | C18 | H3 | 63.7° | 63.3° |
| O6 | C17 | C16 | H1 | 60.2° | 56.9° |
| C17 | C16 | C15 | O5 | 127.0° | 119.9° |
| C17 | C16 | C15 | H1 | 116.0° | 119.9° |
| C17 | C16 | C15 | C19 | 172.1° | 177.6° |
| C17 | C16 | O5 | H1 | 116.4° | 120.1° |
| C17 | C16 | O5 | H13 | 180.0° | 60.4° |
| C16 | C17 | O6 | H14 | 53.2° | 179.5° |
| C17 | C16 | C15 | H12 | 67.6° | 62.4° |
| C16 | C17 | C18 | H3 | 168.5° | 176.9° |
| C16 | C15 | C19 | H12 | 120.3° | 120.0° |
| C15 | C16 | O5 | H1 | 116.1° | 120.2° |
| C16 | C15 | C19 | O8 | 62.9° | 175.0° |
| C15 | C16 | O5 | H13 | 52.5° | 180.0° |
| C15 | C16 | C17 | H2 | 67.0° | 63.0° |
| C16 | C15 | C19 | H16 | 176.9° | 65.0° |
| C16 | C15 | C19 | H17 | 57.3° | 55.0° |
| C19 | C15 | C16 | O5 | 61.0° | 62.5° |
| C15 | C19 | O8 | H16 | 120.2° | 120.0° |
| C15 | C19 | O8 | H17 | 120.2° | 120.0° |
| C15 | C19 | O8 | H18 | 180.0° | 180.0° |
| C19 | C15 | C16 | H1 | 56.0° | 57.7° |
| C15 | C19 | H16 | H17 | 119.4° | 120.1° |
| O5 | C16 | C15 | H12 | 59.3° | 57.5° |
| O5 | C16 | C17 | H2 | 59.8° | 56.9° |
| O8 | C19 | C15 | H12 | 176.8° | 55.0° |
| O8 | C19 | H16 | H17 | 119.4° | 120.0° |
| H8 | C8 | C9 | H9 | 0.3° | 0.1° |
| H13 | O5 | C16 | H1 | 63.6° | 59.8° |
| H14 | O6 | C17 | H2 | 62.9° | 60.2° |
| H10 | C11 | C12 | H11 | 1.2° | 0.0° |
| H15 | O7 | C18 | H3 | 62.5° | 60.2° |
| H | C14 | C18 | H3 | 66.0° | 62.5° |
| H18 | O8 | C19 | H16 | 59.9° | 60.0° |
| H18 | O8 | C19 | H17 | 59.8° | 60.0° |
| H12 | C15 | C16 | H1 | 176.3° | 177.7° |
| H12 | C15 | C19 | H16 | 56.7° | 175.0° |
| H12 | C15 | C19 | H17 | 63.0° | 65.0° |
| H5 | C2 | C1 | H4 | 0.1° | 0.1° |
| H3 | C18 | C17 | H2 | 54.0° | 56.9° |
| H2 | C17 | C16 | H1 | 177.0° | 177.1° |
