FBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C15 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C10 | doub | 1.33Å | 1.36Å | Aromatic |
| N | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.49Å | |
| O1 | C | doub | 1.22Å | 1.29Å | |
| C | O | sing | 1.35Å | 1.22Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C15 | C16 | 118.0° | 120.0° |
| O2 | C15 | C14 | 121.2° | 120.0° |
| C15 | O2 | H1 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.2° | 120.2° |
| C3 | C4 | C5 | 120.7° | 120.2° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.0° |
| C4 | C5 | C17 | 118.4° | 119.9° |
| C5 | C4 | H4 | 119.6° | 119.9° |
| C16 | C15 | C14 | 120.7° | 120.0° |
| C15 | C16 | C11 | 120.1° | 119.8° |
| C15 | C16 | H9 | 120.0° | 120.1° |
| C15 | C14 | C13 | 119.5° | 120.2° |
| C15 | C14 | H8 | 120.3° | 119.9° |
| C16 | C11 | C10 | 119.7° | 120.1° |
| C16 | C11 | C12 | 118.9° | 119.8° |
| C11 | C16 | H9 | 120.0° | 120.1° |
| C2 | C1 | C17 | 119.2° | 119.8° |
| C2 | C1 | C | 120.9° | 120.1° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C14 | C13 | C12 | 120.1° | 120.2° |
| C14 | C13 | H7 | 119.9° | 119.9° |
| C13 | C14 | H8 | 120.3° | 119.9° |
| C10 | C11 | C12 | 121.4° | 120.1° |
| C11 | C10 | N | 116.1° | 119.7° |
| C11 | C10 | C9 | 121.9° | 119.7° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | H6 | 119.6° | 120.0° |
| C10 | N | C6 | 118.6° | 121.5° |
| N | C10 | C9 | 121.9° | 120.7° |
| N | C6 | C5 | 116.4° | 119.7° |
| N | C6 | C7 | 122.0° | 120.7° |
| C10 | C9 | C8 | 118.8° | 119.3° |
| C10 | C9 | H13 | 120.6° | 120.4° |
| C6 | C5 | C17 | 120.4° | 120.0° |
| C5 | C6 | C7 | 121.5° | 119.7° |
| C5 | C17 | C1 | 121.3° | 119.7° |
| C5 | C17 | H10 | 119.4° | 120.1° |
| C6 | C7 | C8 | 118.8° | 119.3° |
| C6 | C7 | H11 | 120.6° | 120.4° |
| C9 | C8 | C7 | 119.9° | 118.6° |
| C9 | C8 | H12 | 120.1° | 120.7° |
| C8 | C9 | H13 | 120.6° | 120.4° |
| C8 | C7 | H11 | 120.6° | 120.4° |
| C7 | C8 | H12 | 120.1° | 120.7° |
| C13 | C12 | H6 | 119.6° | 120.0° |
| C12 | C13 | H7 | 120.0° | 119.9° |
| C17 | C1 | C | 119.5° | 120.1° |
| C1 | C17 | H10 | 119.3° | 120.2° |
| C1 | C | O1 | 115.5° | 120.0° |
| C1 | C | O | 120.9° | 120.1° |
| O1 | C | O | 123.0° | 120.0° |
| C | O | H5 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C15 | C16 | C14 | 178.0° | 179.5° |
| O2 | C15 | C16 | C11 | 178.3° | 180.0° |
| O2 | C15 | C14 | C13 | 177.6° | 179.7° |
| O2 | C15 | C14 | H8 | 2.5° | 0.3° |
| O2 | C15 | C16 | H9 | 1.8° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C3 | C4 | C5 | C6 | 175.8° | 180.0° |
| C3 | C4 | C5 | C17 | 1.7° | 0.0° |
| C4 | C3 | C2 | H2 | 178.3° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C17 | 0.5° | 0.0° |
| C3 | C2 | C1 | C | 172.9° | 179.7° |
| C2 | C3 | C4 | H4 | 178.8° | 180.0° |
| C4 | C5 | C6 | N | 130.9° | 174.7° |
| C4 | C5 | C6 | C17 | 177.4° | 180.0° |
| C4 | C5 | C6 | C7 | 47.6° | 5.0° |
| C4 | C5 | C17 | C1 | 4.0° | 0.0° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C4 | C5 | C17 | H10 | 176.0° | 179.7° |
| C15 | C16 | C11 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.4° | 0.3° |
| C15 | C16 | C11 | C10 | 177.3° | 179.7° |
| C15 | C16 | C11 | C12 | 1.1° | 0.6° |
| C16 | C15 | O2 | H1 | 180.0° | 90.0° |
| C16 | C15 | C14 | H8 | 179.6° | 179.7° |
| C14 | C15 | C16 | C11 | 0.2° | 0.6° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | O2 | H1 | 2.0° | 90.5° |
| C15 | C14 | C13 | H7 | 179.9° | 180.0° |
| C14 | C15 | C16 | H9 | 179.8° | 179.4° |
| C16 | C11 | C10 | C12 | 178.4° | 179.7° |
| C16 | C11 | C10 | N | 28.8° | 4.7° |
| C16 | C11 | C10 | C9 | 149.6° | 175.3° |
| C16 | C11 | C12 | C13 | 1.4° | 0.3° |
| C16 | C11 | C12 | H6 | 178.5° | 179.7° |
| C2 | C1 | C17 | C5 | 3.4° | 0.0° |
| C2 | C1 | C17 | C | 172.5° | 179.7° |
| C2 | C1 | C | O1 | 17.6° | 179.7° |
| C2 | C1 | C | O | 153.9° | 0.3° |
| C1 | C2 | C3 | H3 | 178.2° | 179.9° |
| C2 | C1 | C17 | H10 | 176.6° | 179.8° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H6 | 179.2° | 180.0° |
| C11 | C10 | N | C9 | 178.4° | 180.0° |
| C11 | C10 | N | C6 | 178.3° | 180.0° |
| C11 | C10 | C9 | C8 | 178.3° | 179.7° |
| C10 | C11 | C12 | C13 | 177.0° | 180.0° |
| C10 | C11 | C12 | H6 | 3.0° | 0.0° |
| C10 | C11 | C16 | H9 | 2.7° | 0.3° |
| C11 | C10 | C9 | H13 | 1.7° | 0.0° |
| C12 | C11 | C10 | N | 149.6° | 175.0° |
| C12 | C11 | C10 | C9 | 31.9° | 5.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 179.2° | 180.0° |
| C12 | C11 | C16 | H9 | 178.9° | 179.4° |
| C10 | N | C6 | C5 | 178.1° | 180.0° |
| C10 | N | C6 | C7 | 0.5° | 0.3° |
| N | C10 | C9 | C8 | 0.1° | 0.3° |
| N | C10 | C9 | H13 | 180.0° | 180.0° |
| C6 | N | C10 | C9 | 0.2° | 0.0° |
| N | C6 | C5 | C7 | 178.6° | 179.7° |
| N | C6 | C5 | C17 | 46.5° | 5.3° |
| N | C6 | C7 | C8 | 0.7° | 0.3° |
| N | C6 | C7 | H11 | 179.3° | 179.7° |
| C10 | C9 | C8 | H13 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.3° | 0.2° |
| C10 | C9 | C8 | H12 | 179.7° | 179.7° |
| C5 | C6 | C7 | C8 | 177.8° | 180.0° |
| C6 | C5 | C17 | C1 | 173.5° | 180.0° |
| C6 | C5 | C4 | H4 | 4.2° | 0.0° |
| C6 | C5 | C17 | H10 | 6.5° | 0.2° |
| C5 | C6 | C7 | H11 | 2.2° | 0.1° |
| C17 | C5 | C6 | C7 | 135.0° | 175.0° |
| C5 | C17 | C1 | H10 | 180.0° | 179.7° |
| C5 | C17 | C1 | C | 175.9° | 179.7° |
| C17 | C5 | C4 | H4 | 178.3° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.1° |
| C6 | C7 | C8 | H11 | 180.0° | 179.9° |
| C6 | C7 | C8 | H12 | 179.4° | 180.0° |
| C9 | C8 | C7 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | H11 | 179.4° | 180.0° |
| C7 | C8 | C9 | H13 | 179.8° | 179.9° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C17 | C1 | C | O1 | 170.0° | 0.0° |
| C17 | C1 | C | O | 18.5° | 180.0° |
| C17 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C | O1 | O | 171.3° | 180.0° |
| C | C1 | C2 | H2 | 7.1° | 0.2° |
| C1 | C | O | H5 | 170.8° | 180.0° |
| C | C1 | C17 | H10 | 4.1° | 0.0° |
| O1 | C | O | H5 | 0.0° | 0.0° |
| H2 | C2 | C3 | H3 | 1.8° | 0.0° |
| H3 | C3 | C4 | H4 | 1.2° | 0.1° |
| H6 | C12 | C13 | H7 | 0.8° | 0.0° |
| H7 | C13 | C14 | H8 | 0.1° | 0.0° |
| H11 | C7 | C8 | H12 | 0.6° | 0.1° |
| H12 | C8 | C9 | H13 | 0.3° | 0.0° |
