3ZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O14 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| O14 | C13 | sing | 1.36Å | 1.39Å | |
| C13 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
| N9 | C10 | doub | 1.30Å | 1.32Å | |
| N9 | C8 | sing | 1.37Å | 1.44Å | |
| C18 | C10 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.50Å | 1.54Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.41Å | 1.44Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C1 | sing | 1.49Å | 1.49Å | |
| C11 | O12 | doub | 1.21Å | 1.22Å | |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | O4 | sing | 1.36Å | 1.37Å | |
| O4 | C5 | sing | 1.43Å | 1.40Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O14 | C13 | 121.3° | 117.0° |
| O14 | C15 | H6 | 109.5° | 109.5° |
| O14 | C15 | H7 | 109.4° | 109.5° |
| O14 | C15 | H8 | 109.5° | 109.5° |
| C17 | C16 | C13 | 119.9° | 120.1° |
| C16 | C17 | C18 | 120.6° | 119.9° |
| C17 | C16 | H10 | 120.1° | 119.9° |
| C16 | C17 | H11 | 119.7° | 120.0° |
| C16 | C13 | O14 | 126.4° | 119.9° |
| C16 | C13 | C20 | 120.4° | 120.2° |
| C13 | C16 | H10 | 120.0° | 120.0° |
| C17 | C18 | C10 | 118.9° | 120.1° |
| C17 | C18 | C19 | 120.0° | 119.8° |
| C18 | C17 | H11 | 119.7° | 120.1° |
| O14 | C13 | C20 | 113.1° | 119.9° |
| C13 | C20 | C19 | 119.1° | 120.1° |
| C13 | C20 | H13 | 120.4° | 120.0° |
| C10 | N9 | C8 | 107.2° | 113.0° |
| N9 | C10 | C18 | 122.0° | 126.0° |
| N9 | C10 | C11 | 112.7° | 108.0° |
| N9 | C8 | C7 | 125.7° | 131.6° |
| N9 | C8 | C1 | 111.6° | 109.5° |
| C10 | C18 | C19 | 121.0° | 120.1° |
| C18 | C10 | C11 | 124.8° | 126.0° |
| C18 | C19 | C20 | 120.0° | 119.9° |
| C18 | C19 | H12 | 120.0° | 120.0° |
| C10 | C11 | C1 | 102.2° | 103.9° |
| C10 | C11 | O12 | 129.0° | 128.0° |
| C7 | C8 | C1 | 122.4° | 118.9° |
| C8 | C7 | C6 | 116.8° | 120.2° |
| C8 | C7 | H5 | 121.6° | 120.0° |
| C8 | C1 | C11 | 106.2° | 105.6° |
| C8 | C1 | C2 | 121.9° | 120.7° |
| C7 | C6 | C3 | 120.9° | 120.6° |
| C7 | C6 | H4 | 119.6° | 119.7° |
| C6 | C7 | H5 | 121.6° | 119.9° |
| C1 | C11 | O12 | 128.7° | 128.1° |
| C11 | C1 | C2 | 131.5° | 133.7° |
| C20 | C19 | H12 | 120.0° | 120.1° |
| C19 | C20 | H13 | 120.5° | 119.9° |
| C1 | C2 | C3 | 115.1° | 119.6° |
| C1 | C2 | H9 | 122.4° | 120.2° |
| C6 | C3 | C2 | 122.7° | 119.9° |
| C6 | C3 | O4 | 110.9° | 120.0° |
| C3 | C6 | H4 | 119.6° | 119.7° |
| C2 | C3 | O4 | 126.3° | 120.0° |
| C3 | C2 | H9 | 122.4° | 120.2° |
| C3 | O4 | C5 | 118.4° | 117.0° |
| O4 | C5 | H1 | 109.5° | 109.4° |
| O4 | C5 | H2 | 109.4° | 109.5° |
| O4 | C5 | H3 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.4° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H8 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O14 | C13 | C16 | 0.5° | 0.2° |
| C15 | O14 | C13 | C20 | 175.1° | 180.0° |
| O14 | C15 | H6 | H7 | 120.0° | 120.1° |
| O14 | C15 | H6 | H8 | 120.0° | 120.0° |
| O14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C17 | C16 | C13 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C17 | C16 | C13 | O14 | 173.8° | 179.8° |
| C17 | C16 | C13 | C20 | 1.4° | 0.0° |
| C16 | C17 | C18 | C10 | 176.4° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C13 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C13 | O14 | C20 | 175.5° | 179.8° |
| C16 | C13 | C20 | C19 | 1.7° | 0.0° |
| C13 | C16 | C17 | H11 | 179.6° | 180.0° |
| C16 | C13 | C20 | H13 | 178.3° | 179.7° |
| C17 | C18 | C10 | N9 | 41.8° | 0.0° |
| C17 | C18 | C10 | C19 | 176.0° | 180.0° |
| C17 | C18 | C10 | C11 | 147.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C16 | H10 | 179.6° | 180.0° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| O14 | C13 | C20 | C19 | 174.1° | 179.7° |
| C13 | O14 | C15 | H6 | 180.0° | 180.0° |
| C13 | O14 | C15 | H7 | 60.0° | 60.0° |
| C13 | O14 | C15 | H8 | 60.0° | 60.0° |
| O14 | C13 | C16 | H10 | 6.1° | 0.2° |
| O14 | C13 | C20 | H13 | 5.9° | 0.1° |
| C13 | C20 | C19 | C18 | 1.0° | 0.0° |
| C13 | C20 | C19 | H13 | 180.0° | 179.7° |
| C20 | C13 | C16 | H10 | 178.6° | 180.0° |
| C13 | C20 | C19 | H12 | 179.0° | 180.0° |
| N9 | C10 | C18 | C11 | 171.2° | 179.9° |
| N9 | C10 | C18 | C19 | 134.2° | 179.9° |
| C10 | N9 | C8 | C7 | 172.8° | 179.9° |
| C10 | N9 | C8 | C1 | 1.1° | 0.0° |
| N9 | C10 | C11 | C1 | 2.9° | 0.0° |
| N9 | C10 | C11 | O12 | 175.5° | 179.9° |
| C8 | N9 | C10 | C18 | 169.6° | 180.0° |
| C8 | N9 | C10 | C11 | 2.5° | 0.0° |
| N9 | C8 | C7 | C1 | 173.3° | 179.9° |
| N9 | C8 | C7 | C6 | 170.4° | 179.9° |
| N9 | C8 | C1 | C11 | 0.7° | 0.1° |
| N9 | C8 | C1 | C2 | 173.3° | 180.0° |
| N9 | C8 | C7 | H5 | 9.6° | 0.1° |
| C18 | C10 | C11 | C1 | 169.0° | 180.0° |
| C18 | C10 | C11 | O12 | 12.5° | 0.1° |
| C10 | C18 | C19 | C20 | 176.0° | 179.9° |
| C10 | C18 | C17 | H11 | 3.6° | 0.0° |
| C10 | C18 | C19 | H12 | 4.0° | 0.0° |
| C19 | C18 | C10 | C11 | 37.0° | 0.0° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H11 | 179.7° | 180.0° |
| C18 | C19 | C20 | H13 | 179.0° | 179.7° |
| C10 | C11 | C1 | C8 | 2.0° | 0.1° |
| C10 | C11 | C1 | O12 | 178.5° | 179.9° |
| C10 | C11 | C1 | C2 | 171.2° | 180.0° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C7 | C8 | C1 | C11 | 174.9° | 180.0° |
| C7 | C8 | C1 | C2 | 0.9° | 0.1° |
| C8 | C7 | C6 | C3 | 1.9° | 0.0° |
| C8 | C7 | C6 | H4 | 178.1° | 179.7° |
| C1 | C8 | C7 | C6 | 2.9° | 0.0° |
| C8 | C1 | C11 | C2 | 173.2° | 179.9° |
| C8 | C1 | C11 | O12 | 176.5° | 180.0° |
| C8 | C1 | C2 | C3 | 2.0° | 0.1° |
| C1 | C8 | C7 | H5 | 177.1° | 180.0° |
| C8 | C1 | C2 | H9 | 178.0° | 180.0° |
| C7 | C6 | C3 | H4 | 180.0° | 179.7° |
| C7 | C6 | C3 | C2 | 1.1° | 0.0° |
| C7 | C6 | C3 | O4 | 175.9° | 179.8° |
| C11 | C1 | C2 | C3 | 170.3° | 180.0° |
| C11 | C1 | C2 | H9 | 9.7° | 0.1° |
| O12 | C11 | C1 | C2 | 10.3° | 0.1° |
| C1 | C2 | C3 | C6 | 3.0° | 0.0° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C1 | C2 | C3 | O4 | 173.5° | 179.8° |
| C6 | C3 | C2 | O4 | 176.5° | 179.8° |
| C6 | C3 | O4 | C5 | 164.2° | 0.0° |
| C3 | C6 | C7 | H5 | 178.1° | 179.9° |
| C6 | C3 | C2 | H9 | 177.0° | 180.0° |
| C2 | C3 | O4 | C5 | 12.7° | 179.7° |
| C2 | C3 | C6 | H4 | 178.9° | 179.7° |
| C3 | O4 | C5 | H1 | 180.0° | 60.0° |
| C3 | O4 | C5 | H2 | 60.0° | 180.0° |
| C3 | O4 | C5 | H3 | 60.0° | 60.0° |
| O4 | C3 | C6 | H4 | 4.1° | 0.0° |
| O4 | C3 | C2 | H9 | 6.5° | 0.2° |
| O4 | C5 | H1 | H2 | 120.0° | 120.0° |
| O4 | C5 | H1 | H3 | 120.0° | 120.0° |
| O4 | C5 | H2 | H3 | 120.0° | 120.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | C7 | H5 | 1.9° | 0.2° |
| H6 | C15 | H7 | H8 | 120.0° | 119.9° |
| H10 | C16 | C17 | H11 | 0.4° | 0.0° |
| H12 | C19 | C20 | H13 | 1.0° | 0.3° |
