555
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.47Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | sing | 1.42Å | 1.48Å | Aromatic |
| C4 | C10 | doub | 1.40Å | 1.48Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C7 | doub | 1.40Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C17 | sing | 1.46Å | 1.51Å | |
| C7 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | C11 | sing | 1.45Å | 1.53Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | O1 | sing | 1.36Å | 1.36Å | |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C17 | N1 | doub | 1.30Å | 1.30Å | |
| C17 | H17 | sing | 1.11Å | 1.08Å | |
| N1 | O2 | sing | 1.40Å | 1.40Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.6° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | C5 | 123.4° | 120.7° |
| C1 | C6 | H6 | 118.3° | 117.8° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | C4 | 123.0° | 120.7° |
| C2 | C3 | H3 | 118.4° | 117.5° |
| C4 | C3 | H3 | 118.5° | 121.8° |
| C3 | C4 | C5 | 116.8° | 119.3° |
| C3 | C4 | C10 | 124.0° | 121.4° |
| C5 | C4 | C10 | 119.2° | 119.3° |
| C4 | C5 | C6 | 116.6° | 119.3° |
| C4 | C5 | C7 | 119.0° | 119.3° |
| C4 | C10 | C9 | 118.2° | 120.7° |
| C4 | C10 | C11 | 126.8° | 122.4° |
| C6 | C5 | C7 | 124.4° | 121.5° |
| C5 | C6 | H6 | 118.3° | 121.5° |
| C5 | C7 | C17 | 124.3° | 122.4° |
| C5 | C7 | C8 | 120.2° | 120.7° |
| C17 | C7 | C8 | 115.5° | 116.9° |
| C7 | C17 | N1 | 124.4° | 122.7° |
| C7 | C17 | H17 | 117.8° | 117.4° |
| C7 | C8 | C9 | 120.8° | 120.1° |
| C7 | C8 | H8 | 119.6° | 120.7° |
| C9 | C8 | H8 | 119.6° | 119.2° |
| C8 | C9 | C10 | 122.6° | 120.0° |
| C8 | C9 | H9 | 118.7° | 118.9° |
| C10 | C9 | H9 | 118.7° | 121.1° |
| C9 | C10 | C11 | 115.0° | 116.9° |
| C10 | C11 | C16 | 122.7° | 119.8° |
| C10 | C11 | C12 | 119.8° | 119.7° |
| C16 | C11 | C12 | 117.5° | 120.5° |
| C11 | C16 | C15 | 121.2° | 119.7° |
| C11 | C16 | H16 | 119.4° | 121.1° |
| C11 | C12 | C13 | 120.8° | 119.8° |
| C11 | C12 | H12 | 119.6° | 121.1° |
| C13 | C12 | H12 | 119.6° | 119.1° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.1° | 119.7° |
| C14 | C13 | H13 | 120.0° | 120.3° |
| C13 | C14 | C15 | 121.2° | 119.9° |
| C13 | C14 | O1 | 121.0° | 120.0° |
| C15 | C14 | O1 | 117.8° | 120.0° |
| C14 | C15 | C16 | 119.4° | 120.1° |
| C14 | C15 | H15 | 120.3° | 120.3° |
| C14 | O1 | HO1 | 109.5° | 110.3° |
| C16 | C15 | H15 | 120.3° | 119.7° |
| C15 | C16 | H16 | 119.4° | 119.1° |
| N1 | C17 | H17 | 117.8° | 119.8° |
| C17 | N1 | O2 | 109.6° | 109.1° |
| N1 | O2 | HO2 | 109.5° | 101.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C7 | 179.7° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H1 | C1 | C6 | C5 | 180.0° | 180.0° |
| H1 | C1 | C6 | H6 | 0.0° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | C10 | 179.3° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | C10 | 179.4° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C7 | 179.7° | 180.0° |
| C3 | C4 | C10 | C9 | 179.8° | 180.0° |
| C3 | C4 | C10 | C11 | 0.4° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C10 | 0.7° | 0.1° |
| C4 | C5 | C6 | C7 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C5 | C7 | C17 | 179.3° | 180.0° |
| C4 | C5 | C7 | C8 | 0.2° | 0.0° |
| C5 | C4 | C10 | C9 | 0.9° | 0.1° |
| C5 | C4 | C10 | C11 | 178.9° | 179.9° |
| C10 | C4 | C5 | C6 | 179.1° | 180.0° |
| C10 | C4 | C5 | C7 | 0.9° | 0.1° |
| C4 | C10 | C9 | C8 | 0.1° | 0.0° |
| C4 | C10 | C9 | C11 | 179.8° | 180.0° |
| C4 | C10 | C9 | H9 | 179.8° | 180.0° |
| C4 | C10 | C11 | C16 | 57.2° | 90.0° |
| C4 | C10 | C11 | C12 | 124.1° | 90.0° |
| C6 | C5 | C7 | C17 | 0.8° | 0.1° |
| C6 | C5 | C7 | C8 | 179.9° | 180.0° |
| C7 | C5 | C6 | H6 | 0.3° | 0.1° |
| C5 | C7 | C17 | C8 | 179.1° | 180.0° |
| C5 | C7 | C8 | C9 | 0.6° | 0.0° |
| C5 | C7 | C8 | H8 | 179.4° | 180.0° |
| C5 | C7 | C17 | N1 | 27.7° | 150.1° |
| C5 | C7 | C17 | H17 | 152.2° | 29.9° |
| C17 | C7 | C8 | C9 | 178.6° | 180.0° |
| C17 | C7 | C8 | H8 | 1.4° | 0.0° |
| C7 | C17 | N1 | H17 | 180.0° | 180.0° |
| C7 | C17 | N1 | O2 | 179.4° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | H9 | 179.4° | 180.0° |
| C8 | C7 | C17 | N1 | 153.1° | 29.9° |
| C8 | C7 | C17 | H17 | 26.9° | 150.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.7° | 179.9° |
| H8 | C8 | C9 | C10 | 179.4° | 180.0° |
| H8 | C8 | C9 | H9 | 0.6° | 0.0° |
| C9 | C10 | C11 | C16 | 122.6° | 90.0° |
| C9 | C10 | C11 | C12 | 56.1° | 90.0° |
| H9 | C9 | C10 | C11 | 0.3° | 0.1° |
| C10 | C11 | C16 | C12 | 178.7° | 180.0° |
| C10 | C11 | C12 | C13 | 179.1° | 180.0° |
| C10 | C11 | C12 | H12 | 0.9° | 0.1° |
| C10 | C11 | C16 | C15 | 179.6° | 180.0° |
| C10 | C11 | C16 | H16 | 0.4° | 0.1° |
| C16 | C11 | C12 | C13 | 0.4° | 0.0° |
| C16 | C11 | C12 | H12 | 179.6° | 180.0° |
| C11 | C16 | C15 | C14 | 1.0° | 0.1° |
| C11 | C16 | C15 | H16 | 180.0° | 179.9° |
| C11 | C16 | C15 | H15 | 179.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C11 | C16 | C15 | 0.9° | 0.0° |
| C12 | C11 | C16 | H16 | 179.1° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | O1 | 179.4° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | O1 | 179.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C13 | C14 | O1 | HO1 | 6.5° | 64.8° |
| H13 | C13 | C14 | C15 | 180.0° | 179.9° |
| H13 | C13 | C14 | O1 | 0.6° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.0° | 179.9° |
| C15 | C14 | O1 | HO1 | 174.1° | 115.2° |
| O1 | C14 | C15 | C16 | 178.9° | 180.0° |
| O1 | C14 | C15 | H15 | 1.1° | 0.0° |
| H15 | C15 | C16 | H16 | 1.0° | 0.1° |
| C17 | N1 | O2 | HO2 | 90.5° | 179.7° |
| H17 | C17 | N1 | O2 | 0.6° | 0.0° |
