CFK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | S11 | sing | 1.76Å | 1.76Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | N15 | sing | 1.40Å | 1.41Å | |
| C10 | S11 | sing | 1.76Å | 1.76Å | Aromatic |
| C10 | C12 | sing | 1.42Å | 1.43Å | |
| C12 | O13 | doub | 1.22Å | 1.21Å | |
| C12 | N14 | sing | 1.35Å | 1.35Å | |
| N15 | C16 | sing | 1.35Å | 1.36Å | |
| C16 | O17 | doub | 1.22Å | 1.22Å | |
| C16 | N18 | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| N14 | HN1A | sing | 0.97Å | 1.00Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| N18 | HN1B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.2° |
| C1 | C2 | C3 | 119.8° | 120.2° |
| C2 | C1 | H1 | 119.6° | 119.8° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C1 | C6 | C5 | 120.0° | 120.2° |
| C6 | C1 | H1 | 119.6° | 119.9° |
| C1 | C6 | H6 | 120.0° | 119.8° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C3 | C4 | C5 | 119.5° | 119.7° |
| C3 | C4 | C7 | 119.7° | 120.2° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C5 | C4 | C7 | 120.7° | 120.2° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C7 | C8 | 126.5° | 125.0° |
| C4 | C7 | S11 | 124.4° | 125.0° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C8 | C7 | S11 | 109.0° | 109.9° |
| C7 | C8 | C9 | 115.8° | 114.8° |
| C7 | C8 | H8 | 122.1° | 122.6° |
| C7 | S11 | C10 | 92.5° | 91.3° |
| C8 | C9 | C10 | 114.0° | 114.4° |
| C8 | C9 | N15 | 123.3° | 122.8° |
| C9 | C8 | H8 | 122.1° | 122.6° |
| C10 | C9 | N15 | 122.4° | 122.8° |
| C9 | C10 | S11 | 108.7° | 109.6° |
| C9 | C10 | C12 | 126.7° | 125.1° |
| C9 | N15 | C16 | 127.3° | 120.0° |
| C9 | N15 | HN15 | 116.4° | 120.0° |
| S11 | C10 | C12 | 124.7° | 125.2° |
| C10 | C12 | O13 | 120.6° | 120.0° |
| C10 | C12 | N14 | 121.6° | 120.0° |
| O13 | C12 | N14 | 117.8° | 120.0° |
| C12 | N14 | HN14 | 120.0° | 120.1° |
| C12 | N14 | HN1A | 120.0° | 120.0° |
| N15 | C16 | O17 | 122.7° | 120.0° |
| N15 | C16 | N18 | 118.3° | 120.0° |
| C16 | N15 | HN15 | 116.4° | 120.0° |
| O17 | C16 | N18 | 119.0° | 120.0° |
| C16 | N18 | HN18 | 120.0° | 120.0° |
| C16 | N18 | HN1B | 120.0° | 120.0° |
| HN14 | N14 | HN1A | 119.9° | 119.9° |
| HN18 | N18 | HN1B | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C6 | C5 | H5 | 178.7° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C2 | C3 | C4 | C7 | 178.3° | 179.9° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| C3 | C4 | C5 | C7 | 177.0° | 179.9° |
| C3 | C4 | C5 | C6 | 2.0° | 0.1° |
| C3 | C4 | C7 | C8 | 163.1° | 180.0° |
| C3 | C4 | C7 | S11 | 20.8° | 0.2° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 178.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | C8 | 19.9° | 0.1° |
| C5 | C4 | C7 | S11 | 156.2° | 179.7° |
| C5 | C4 | C3 | H3 | 178.7° | 180.0° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| C7 | C4 | C5 | C6 | 179.0° | 180.0° |
| C4 | C7 | C8 | S11 | 176.6° | 179.8° |
| C4 | C7 | C8 | C9 | 179.2° | 180.0° |
| C4 | C7 | S11 | C10 | 178.3° | 179.9° |
| C7 | C4 | C3 | H3 | 1.7° | 0.1° |
| C7 | C4 | C5 | H5 | 1.0° | 0.1° |
| C4 | C7 | C8 | H8 | 0.8° | 0.1° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 2.5° | 0.0° |
| C7 | C8 | C9 | N15 | 176.5° | 180.0° |
| C8 | C7 | S11 | C10 | 1.6° | 0.3° |
| S11 | C7 | C8 | C9 | 2.6° | 0.2° |
| C7 | S11 | C10 | C9 | 0.3° | 0.3° |
| C7 | S11 | C10 | C12 | 178.6° | 180.0° |
| S11 | C7 | C8 | H8 | 177.4° | 179.9° |
| C8 | C9 | C10 | N15 | 174.1° | 180.0° |
| C8 | C9 | C10 | S11 | 1.0° | 0.2° |
| C8 | C9 | C10 | C12 | 180.0° | 180.0° |
| C8 | C9 | N15 | C16 | 22.8° | 7.2° |
| C8 | C9 | N15 | HN15 | 157.2° | 172.7° |
| C9 | C10 | S11 | C12 | 179.0° | 179.8° |
| C9 | C10 | C12 | O13 | 0.7° | 0.0° |
| C9 | C10 | C12 | N14 | 177.3° | 180.0° |
| C10 | C9 | N15 | C16 | 163.7° | 172.8° |
| C10 | C9 | C8 | H8 | 177.5° | 179.9° |
| C10 | C9 | N15 | HN15 | 16.3° | 7.2° |
| N15 | C9 | C10 | S11 | 175.1° | 179.8° |
| N15 | C9 | C10 | C12 | 5.9° | 0.0° |
| C9 | N15 | C16 | HN15 | 180.0° | 180.0° |
| C9 | N15 | C16 | O17 | 2.8° | 5.1° |
| C9 | N15 | C16 | N18 | 177.4° | 174.8° |
| N15 | C9 | C8 | H8 | 3.5° | 0.1° |
| S11 | C10 | C12 | O13 | 179.5° | 179.7° |
| S11 | C10 | C12 | N14 | 1.5° | 0.3° |
| C10 | C12 | O13 | N14 | 178.1° | 180.0° |
| C10 | C12 | N14 | HN14 | 178.1° | 0.1° |
| C10 | C12 | N14 | HN1A | 1.9° | 180.0° |
| O13 | C12 | N14 | HN14 | 0.0° | 179.9° |
| O13 | C12 | N14 | HN1A | 180.0° | 0.0° |
| C12 | N14 | HN14 | HN1A | 180.0° | 179.9° |
| N15 | C16 | O17 | N18 | 179.7° | 180.0° |
| N15 | C16 | N18 | HN18 | 179.7° | 0.1° |
| N15 | C16 | N18 | HN1B | 0.3° | 180.0° |
| O17 | C16 | N15 | HN15 | 177.2° | 174.8° |
| O17 | C16 | N18 | HN18 | 0.0° | 180.0° |
| O17 | C16 | N18 | HN1B | 180.0° | 0.0° |
| N18 | C16 | N15 | HN15 | 2.6° | 5.2° |
| C16 | N18 | HN18 | HN1B | 180.0° | 179.9° |
| H1 | C1 | C2 | H2 | 0.7° | 0.3° |
| H1 | C1 | C6 | H6 | 0.1° | 0.3° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 1.3° | 0.0° |
