3R5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.47Å | 1.46Å | |
| C1 | O18 | doub | 1.21Å | 1.30Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.48Å | Aromatic |
| C3 | O10 | sing | 1.36Å | 1.41Å | |
| C5 | C4 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.49Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O8 | C6 | sing | 1.36Å | 1.43Å | |
| C6 | C7 | sing | 1.38Å | 1.47Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O8 | C9 | sing | 1.43Å | 1.46Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C11 | O10 | sing | 1.43Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C17 | doub | 1.39Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.47Å | Aromatic |
| C13 | N14 | doub | 1.32Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N14 | C15 | sing | 1.32Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O18 | 121.0° | 120.1° |
| C2 | C1 | H1 | 119.5° | 119.9° |
| C1 | C2 | C7 | 116.4° | 120.2° |
| C1 | C2 | C3 | 122.2° | 120.3° |
| O18 | C1 | H1 | 119.5° | 120.0° |
| C7 | C2 | C3 | 121.4° | 119.5° |
| C2 | C7 | C6 | 120.9° | 119.9° |
| C2 | C7 | H7 | 119.5° | 120.1° |
| C2 | C3 | C4 | 118.9° | 119.8° |
| C2 | C3 | O10 | 115.3° | 120.1° |
| C4 | C3 | O10 | 125.7° | 120.1° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| C3 | O10 | C11 | 120.2° | 117.0° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.2° | 120.4° |
| C4 | C5 | H5 | 120.4° | 119.7° |
| C6 | C5 | H5 | 120.4° | 119.8° |
| C5 | C6 | O8 | 117.8° | 119.9° |
| C5 | C6 | C7 | 119.1° | 120.2° |
| O8 | C6 | C7 | 123.1° | 119.9° |
| C6 | O8 | C9 | 117.7° | 117.0° |
| C6 | C7 | H7 | 119.5° | 120.0° |
| O8 | C9 | H9 | 109.5° | 109.5° |
| O8 | C9 | H9A | 109.5° | 109.4° |
| O8 | C9 | H9B | 109.4° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| O10 | C11 | C12 | 103.3° | 109.5° |
| O10 | C11 | H11 | 111.6° | 109.4° |
| O10 | C11 | H11A | 111.6° | 109.5° |
| C12 | C11 | H11 | 111.6° | 109.5° |
| C12 | C11 | H11A | 111.6° | 109.5° |
| C11 | C12 | C17 | 119.0° | 120.4° |
| C11 | C12 | C13 | 119.5° | 120.4° |
| H11 | C11 | H11A | 107.3° | 109.5° |
| C17 | C12 | C13 | 121.5° | 119.2° |
| C12 | C17 | C16 | 118.2° | 118.4° |
| C12 | C17 | H17 | 120.9° | 120.8° |
| C12 | C13 | N14 | 118.3° | 120.8° |
| C12 | C13 | H13 | 120.9° | 119.7° |
| N14 | C13 | H13 | 120.9° | 119.6° |
| C13 | N14 | C15 | 119.4° | 121.7° |
| N14 | C15 | C16 | 122.3° | 120.8° |
| N14 | C15 | H15 | 118.8° | 119.7° |
| C16 | C15 | H15 | 118.8° | 119.6° |
| C15 | C16 | C17 | 120.2° | 119.2° |
| C15 | C16 | H16 | 119.9° | 120.5° |
| C17 | C16 | H16 | 119.9° | 120.4° |
| C16 | C17 | H17 | 120.9° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O18 | H1 | 180.0° | 179.7° |
| C1 | C2 | C7 | C3 | 178.5° | 179.8° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C3 | O10 | 3.6° | 0.0° |
| C1 | C2 | C7 | C6 | 179.9° | 179.8° |
| C1 | C2 | C7 | H7 | 0.1° | 0.3° |
| O18 | C1 | C2 | C7 | 0.1° | 0.3° |
| O18 | C1 | C2 | C3 | 178.5° | 180.0° |
| H1 | C1 | C2 | C7 | 179.9° | 179.5° |
| H1 | C1 | C2 | C3 | 1.5° | 0.3° |
| C7 | C2 | C3 | C4 | 1.3° | 0.2° |
| C7 | C2 | C3 | O10 | 178.0° | 179.8° |
| C2 | C7 | C6 | C5 | 1.9° | 0.5° |
| C2 | C7 | C6 | O8 | 179.0° | 179.7° |
| C2 | C7 | C6 | H7 | 180.0° | 179.5° |
| C2 | C3 | C4 | O10 | 176.3° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C2 | C3 | C4 | H4 | 178.3° | 180.0° |
| C3 | C2 | C7 | C6 | 1.4° | 0.5° |
| C3 | C2 | C7 | H7 | 178.6° | 179.9° |
| C2 | C3 | O10 | C11 | 178.5° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.3° | 0.0° |
| C3 | C4 | C5 | H5 | 177.7° | 180.0° |
| C4 | C3 | O10 | C11 | 2.1° | 0.0° |
| O10 | C3 | C4 | C5 | 178.0° | 180.0° |
| O10 | C3 | C4 | H4 | 2.0° | 0.0° |
| C3 | O10 | C11 | C12 | 103.4° | 180.0° |
| C3 | O10 | C11 | H11 | 136.6° | 60.0° |
| C3 | O10 | C11 | H11A | 16.6° | 59.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O8 | 179.6° | 179.9° |
| C4 | C5 | C6 | C7 | 2.3° | 0.2° |
| H4 | C4 | C5 | C6 | 177.7° | 180.0° |
| H4 | C4 | C5 | H5 | 2.3° | 0.0° |
| C5 | C6 | O8 | C7 | 177.1° | 179.8° |
| C5 | C6 | C7 | H7 | 178.1° | 179.9° |
| C5 | C6 | O8 | C9 | 178.2° | 0.0° |
| H5 | C5 | C6 | O8 | 0.4° | 0.1° |
| H5 | C5 | C6 | C7 | 177.6° | 179.8° |
| O8 | C6 | C7 | H7 | 1.0° | 0.2° |
| C6 | O8 | C9 | H9 | 180.0° | 60.0° |
| C6 | O8 | C9 | H9A | 60.0° | 60.0° |
| C6 | O8 | C9 | H9B | 60.0° | 180.0° |
| C7 | C6 | O8 | C9 | 1.0° | 179.8° |
| O8 | C9 | H9 | H9A | 120.0° | 119.9° |
| O8 | C9 | H9 | H9B | 120.0° | 120.0° |
| O8 | C9 | H9A | H9B | 120.0° | 120.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.1° |
| O10 | C11 | C12 | H11 | 120.0° | 120.0° |
| O10 | C11 | C12 | H11A | 120.0° | 120.0° |
| O10 | C11 | H11 | H11A | 122.5° | 120.0° |
| O10 | C11 | C12 | C17 | 95.8° | 90.0° |
| O10 | C11 | C12 | C13 | 83.1° | 89.7° |
| C12 | C11 | H11 | H11A | 122.5° | 120.0° |
| C11 | C12 | C17 | C13 | 178.8° | 179.7° |
| C11 | C12 | C13 | N14 | 179.3° | 180.0° |
| C11 | C12 | C13 | H13 | 0.7° | 0.1° |
| C11 | C12 | C17 | C16 | 179.3° | 179.8° |
| C11 | C12 | C17 | H17 | 0.6° | 0.0° |
| H11 | C11 | C12 | C17 | 144.3° | 30.0° |
| H11 | C11 | C12 | C13 | 36.9° | 150.3° |
| H11A | C11 | C12 | C17 | 24.3° | 150.0° |
| H11A | C11 | C12 | C13 | 156.9° | 30.3° |
| C17 | C12 | C13 | N14 | 0.5° | 0.3° |
| C17 | C12 | C13 | H13 | 179.5° | 179.8° |
| C12 | C17 | C16 | C15 | 0.2° | 0.4° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C12 | C17 | C16 | H16 | 179.8° | 179.7° |
| C12 | C13 | N14 | H13 | 180.0° | 180.0° |
| C12 | C13 | N14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.5° |
| C13 | C12 | C17 | H17 | 179.5° | 179.7° |
| C13 | N14 | C15 | C16 | 0.1° | 0.1° |
| C13 | N14 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | N14 | C15 | 179.8° | 179.9° |
| N14 | C15 | C16 | H15 | 180.0° | 179.9° |
| N14 | C15 | C16 | C17 | 0.1° | 0.2° |
| N14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 179.7° | 179.7° |
| H15 | C15 | C16 | C17 | 179.9° | 179.7° |
| H15 | C15 | C16 | H16 | 0.0° | 0.1° |
| H16 | C16 | C17 | H17 | 0.3° | 0.1° |
