3DL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C17 | doub | 1.21Å | 1.25Å | |
| O2 | C17 | sing | 1.35Å | 1.25Å | |
| C17 | C1 | sing | 1.48Å | 1.49Å | |
| C1 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O1 | sing | 1.36Å | 1.36Å | |
| C8 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C17 | O2 | 122.7° | 120.0° |
| O3 | C17 | C1 | 117.8° | 120.0° |
| O2 | C17 | C1 | 119.5° | 120.0° |
| C17 | O2 | H1 | 109.5° | 117.0° |
| C17 | C1 | C6 | 118.5° | 120.1° |
| C17 | C1 | C2 | 121.6° | 120.0° |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C1 | C6 | C5 | 120.2° | 120.0° |
| C1 | C6 | H2 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H5 | 120.0° | 120.1° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| C5 | C6 | H2 | 119.9° | 120.0° |
| C6 | C5 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C3 | C2 | H5 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | C7 | 118.4° | 120.0° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C12 | C13 | C14 | 119.3° | 120.2° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C12 | C13 | H11 | 120.3° | 119.9° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.2° |
| C13 | C14 | H10 | 120.3° | 119.9° |
| C14 | C13 | H11 | 120.3° | 119.8° |
| C12 | C11 | C10 | 118.7° | 120.1° |
| C12 | C11 | C16 | 119.5° | 119.8° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C3 | C4 | C7 | 121.2° | 119.9° |
| C4 | C3 | H4 | 120.1° | 120.0° |
| C4 | C7 | N2 | 117.4° | 120.1° |
| C4 | C7 | C8 | 122.5° | 120.0° |
| C14 | C15 | C16 | 121.1° | 120.0° |
| C14 | C15 | O1 | 121.0° | 119.9° |
| C15 | C14 | H10 | 120.2° | 119.9° |
| C7 | N2 | C10 | 119.8° | 119.8° |
| N2 | C7 | C8 | 119.9° | 120.0° |
| N2 | C10 | C11 | 119.7° | 120.0° |
| N2 | C10 | C9 | 119.2° | 120.0° |
| C7 | C8 | N1 | 119.7° | 120.1° |
| C7 | C8 | H7 | 120.1° | 120.0° |
| C10 | C11 | C16 | 121.6° | 120.1° |
| C11 | C10 | C9 | 121.0° | 120.0° |
| C11 | C16 | C15 | 119.7° | 119.9° |
| C11 | C16 | H8 | 120.1° | 120.1° |
| C10 | C9 | N1 | 120.5° | 120.0° |
| C10 | C9 | H6 | 119.7° | 120.0° |
| C16 | C15 | O1 | 117.9° | 120.0° |
| C15 | C16 | H8 | 120.2° | 120.0° |
| C15 | O1 | H9 | 109.5° | 114.0° |
| C8 | N1 | C9 | 120.8° | 120.2° |
| N1 | C8 | H7 | 120.1° | 119.9° |
| N1 | C9 | H6 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C17 | O2 | C1 | 179.4° | 179.7° |
| O3 | C17 | C1 | C6 | 7.3° | 0.1° |
| O3 | C17 | C1 | C2 | 173.5° | 179.7° |
| O3 | C17 | O2 | H1 | 0.0° | 0.0° |
| O2 | C17 | C1 | C6 | 172.1° | 179.8° |
| O2 | C17 | C1 | C2 | 7.1° | 0.6° |
| C17 | C1 | C6 | C2 | 179.2° | 179.6° |
| C17 | C1 | C6 | C5 | 179.8° | 180.0° |
| C17 | C1 | C2 | C3 | 178.7° | 179.7° |
| C1 | C17 | O2 | H1 | 179.4° | 179.7° |
| C17 | C1 | C6 | H2 | 0.2° | 0.1° |
| C17 | C1 | C2 | H5 | 1.3° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.5° | 0.6° |
| C1 | C6 | C5 | C4 | 2.5° | 0.0° |
| C1 | C6 | C5 | H3 | 177.4° | 179.9° |
| C6 | C1 | C2 | H5 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 0.6° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.3° | 0.6° |
| C2 | C1 | C6 | H2 | 179.4° | 179.7° |
| C1 | C2 | C3 | H4 | 179.7° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 3.3° | 0.0° |
| C6 | C5 | C4 | C7 | 177.4° | 180.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | C4 | C7 | 176.1° | 179.7° |
| C5 | C4 | C3 | C7 | 173.9° | 180.0° |
| C5 | C4 | C7 | N2 | 14.5° | 174.8° |
| C5 | C4 | C7 | C8 | 170.9° | 5.0° |
| C4 | C5 | C6 | H2 | 177.5° | 179.9° |
| C5 | C4 | C3 | H4 | 177.8° | 179.9° |
| C12 | C13 | C14 | H11 | 180.0° | 179.5° |
| C13 | C12 | C11 | H12 | 180.0° | 179.4° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C12 | C11 | C10 | 178.2° | 179.7° |
| C13 | C12 | C11 | C16 | 2.6° | 0.5° |
| C12 | C13 | C14 | H10 | 179.6° | 179.8° |
| C14 | C13 | C12 | C11 | 1.0° | 0.5° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | O1 | 179.7° | 180.0° |
| C14 | C13 | C12 | H12 | 179.0° | 180.0° |
| C12 | C11 | C10 | N2 | 18.4° | 4.7° |
| C12 | C11 | C10 | C16 | 175.4° | 179.8° |
| C12 | C11 | C10 | C9 | 157.2° | 175.2° |
| C12 | C11 | C16 | C15 | 2.8° | 0.2° |
| C12 | C11 | C16 | H8 | 177.2° | 179.8° |
| C11 | C12 | C13 | H11 | 179.0° | 179.9° |
| C3 | C4 | C7 | N2 | 159.5° | 5.2° |
| C3 | C4 | C7 | C8 | 15.1° | 175.0° |
| C3 | C4 | C5 | H3 | 176.6° | 180.0° |
| C4 | C3 | C2 | H5 | 179.7° | 179.7° |
| C4 | C7 | N2 | C8 | 174.7° | 179.8° |
| C4 | C7 | N2 | C10 | 177.5° | 180.0° |
| C4 | C7 | C8 | N1 | 176.9° | 179.7° |
| C7 | C4 | C5 | H3 | 2.6° | 0.0° |
| C7 | C4 | C3 | H4 | 3.9° | 0.1° |
| C4 | C7 | C8 | H7 | 3.1° | 0.0° |
| C14 | C15 | C16 | C11 | 1.4° | 0.0° |
| C14 | C15 | C16 | O1 | 180.0° | 180.0° |
| C14 | C15 | C16 | H8 | 178.6° | 180.0° |
| C14 | C15 | O1 | H9 | 180.0° | 90.1° |
| C15 | C14 | C13 | H11 | 179.6° | 179.8° |
| C7 | N2 | C10 | C11 | 177.9° | 180.0° |
| C7 | N2 | C10 | C9 | 2.2° | 0.0° |
| N2 | C7 | C8 | N1 | 2.5° | 0.6° |
| N2 | C7 | C8 | H7 | 177.5° | 179.8° |
| C10 | N2 | C7 | C8 | 2.8° | 0.3° |
| N2 | C10 | C11 | C9 | 175.6° | 180.0° |
| N2 | C10 | C11 | C16 | 166.2° | 175.0° |
| N2 | C10 | C9 | N1 | 1.3° | 0.1° |
| N2 | C10 | C9 | H6 | 178.7° | 179.9° |
| C7 | C8 | N1 | H7 | 180.0° | 179.7° |
| C7 | C8 | N1 | C9 | 1.5° | 0.6° |
| C10 | C11 | C16 | C15 | 178.2° | 180.0° |
| C11 | C10 | C9 | N1 | 176.9° | 180.0° |
| C11 | C10 | C9 | H6 | 3.1° | 0.1° |
| C10 | C11 | C16 | H8 | 1.8° | 0.0° |
| C10 | C11 | C12 | H12 | 1.8° | 0.3° |
| C16 | C11 | C10 | C9 | 18.2° | 5.0° |
| C11 | C16 | C15 | H8 | 180.0° | 180.0° |
| C11 | C16 | C15 | O1 | 178.6° | 180.0° |
| C16 | C11 | C12 | H12 | 177.3° | 179.9° |
| C10 | C9 | N1 | C8 | 0.9° | 0.4° |
| C10 | C9 | N1 | H6 | 180.0° | 179.9° |
| C16 | C15 | O1 | H9 | 0.0° | 90.0° |
| C16 | C15 | C14 | H10 | 179.8° | 179.9° |
| O1 | C15 | C16 | H8 | 1.4° | 0.0° |
| O1 | C15 | C14 | H10 | 0.3° | 0.0° |
| C8 | N1 | C9 | H6 | 179.1° | 179.8° |
| C9 | N1 | C8 | H7 | 178.5° | 179.7° |
| H2 | C6 | C5 | H3 | 2.6° | 0.0° |
| H4 | C3 | C2 | H5 | 0.3° | 0.0° |
| H10 | C14 | C13 | H11 | 0.4° | 0.3° |
| H11 | C13 | C12 | H12 | 1.0° | 0.5° |
