FCK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N18 | sing | 1.47Å | 1.46Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O39 | C38 | doub | 1.21Å | 1.19Å | |
| C38 | C5 | sing | 1.48Å | 1.47Å | |
| C38 | O40 | sing | 1.35Å | 1.34Å | |
| O40 | HO40 | sing | 0.97Å | 0.95Å | |
| C17 | C3 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| N18 | C17 | sing | 1.47Å | 1.46Å | |
| N18 | HN18 | sing | 1.01Å | 1.00Å | |
| C22 | C7 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O27 | C23 | sing | 1.43Å | 1.41Å | |
| N31 | O27 | sing | 1.42Å | 1.54Å | |
| C30 | N31 | doub | 1.29Å | 1.26Å | |
| C16 | C30 | sing | 1.47Å | 1.48Å | |
| N11 | C16 | sing | 1.38Å | 1.35Å | |
| C15 | C16 | doub | 1.37Å | 1.39Å | |
| C14 | C15 | sing | 1.41Å | 1.39Å | |
| C14 | N13 | sing | 1.35Å | 1.34Å | |
| O33 | C14 | doub | 1.22Å | 1.25Å | |
| N13 | C12 | sing | 1.35Å | 1.34Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C12 | N11 | sing | 1.35Å | 1.35Å | |
| O34 | C12 | doub | 1.22Å | 1.25Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N11 | H171 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H1 | C1 | C2 | 120.0° | 119.9° |
| H1 | C1 | C6 | 120.0° | 119.9° |
| C1 | C2 | H2 | 119.8° | 119.8° |
| C1 | C2 | C3 | 120.5° | 120.3° |
| C2 | C1 | C6 | 120.0° | 120.2° |
| H2 | C2 | C3 | 119.8° | 119.9° |
| C2 | C3 | C4 | 119.2° | 120.1° |
| C2 | C3 | C17 | 121.4° | 119.9° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C3 | C4 | H4 | 119.6° | 120.1° |
| C4 | C3 | C17 | 119.4° | 120.0° |
| C5 | C4 | H4 | 119.6° | 120.1° |
| C4 | C5 | C6 | 119.6° | 119.7° |
| C4 | C5 | C38 | 119.4° | 120.2° |
| C5 | C6 | C1 | 120.0° | 119.8° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| C6 | C5 | C38 | 121.0° | 120.2° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| N18 | C7 | H7 | 108.5° | 109.5° |
| N18 | C7 | H7A | 107.8° | 109.5° |
| C7 | N18 | C17 | 115.2° | 111.0° |
| C7 | N18 | HN18 | 107.6° | 111.0° |
| N18 | C7 | C22 | 112.4° | 109.5° |
| H7 | C7 | H7A | 111.8° | 109.5° |
| H7 | C7 | C22 | 108.5° | 109.4° |
| H7A | C7 | C22 | 107.8° | 109.5° |
| O39 | C38 | C5 | 120.9° | 120.0° |
| O39 | C38 | O40 | 123.1° | 120.0° |
| C5 | C38 | O40 | 116.0° | 120.0° |
| C38 | O40 | HO40 | 109.5° | 117.0° |
| C3 | C17 | H17 | 109.0° | 109.5° |
| C3 | C17 | H17A | 108.7° | 109.5° |
| C3 | C17 | N18 | 110.9° | 109.4° |
| H17 | C17 | H17A | 110.5° | 109.5° |
| H17 | C17 | N18 | 109.0° | 109.4° |
| H17A | C17 | N18 | 108.7° | 109.4° |
| C17 | N18 | HN18 | 107.6° | 111.0° |
| C7 | C22 | H22 | 108.5° | 109.5° |
| C7 | C22 | H22A | 107.7° | 109.5° |
| C7 | C22 | C23 | 112.7° | 109.5° |
| H22 | C22 | H22A | 112.0° | 109.4° |
| H22 | C22 | C23 | 108.4° | 109.5° |
| H22A | C22 | C23 | 107.7° | 109.5° |
| C22 | C23 | H23 | 109.6° | 109.4° |
| C22 | C23 | H23A | 109.8° | 109.5° |
| C22 | C23 | O27 | 109.0° | 109.5° |
| H23 | C23 | H23A | 109.1° | 109.5° |
| H23 | C23 | O27 | 109.6° | 109.5° |
| H23A | C23 | O27 | 109.8° | 109.5° |
| C23 | O27 | N31 | 118.9° | 114.0° |
| O27 | N31 | C30 | 117.4° | 120.0° |
| N31 | C30 | C16 | 121.1° | 120.0° |
| N31 | C30 | H30 | 119.5° | 120.0° |
| C30 | C16 | N11 | 120.9° | 120.3° |
| C30 | C16 | C15 | 119.7° | 120.3° |
| C16 | C30 | H30 | 119.4° | 120.0° |
| N11 | C16 | C15 | 119.4° | 119.4° |
| C16 | N11 | C12 | 120.3° | 120.4° |
| C16 | N11 | H171 | 119.8° | 119.8° |
| C16 | C15 | C14 | 118.9° | 118.9° |
| C16 | C15 | H15 | 120.6° | 120.5° |
| C15 | C14 | N13 | 119.4° | 119.6° |
| C15 | C14 | O33 | 120.6° | 120.2° |
| C14 | C15 | H15 | 120.5° | 120.5° |
| N13 | C14 | O33 | 120.0° | 120.2° |
| C14 | N13 | C12 | 120.7° | 120.6° |
| C14 | N13 | HN13 | 119.6° | 119.7° |
| C12 | N13 | HN13 | 119.7° | 119.7° |
| N13 | C12 | N11 | 121.3° | 121.1° |
| N13 | C12 | O34 | 118.6° | 119.5° |
| N11 | C12 | O34 | 120.1° | 119.5° |
| C12 | N11 | H171 | 119.9° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H1 | C1 | C2 | C6 | 180.0° | 179.8° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.6° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| C1 | C2 | H2 | C3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | C3 | C17 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C1 | C6 | 180.0° | 179.7° |
| H2 | C2 | C3 | C17 | 0.0° | 0.1° |
| C2 | C3 | C4 | C17 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C2 | C1 | C6 | 0.0° | 0.2° |
| C2 | C3 | C17 | H17 | 10.8° | 150.0° |
| C2 | C3 | C17 | H17A | 131.3° | 29.9° |
| C2 | C3 | C17 | N18 | 109.2° | 90.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | C38 | 179.9° | 180.0° |
| C4 | C3 | C17 | H17 | 169.3° | 29.9° |
| C4 | C3 | C17 | H17A | 48.8° | 150.0° |
| C4 | C3 | C17 | N18 | 70.6° | 90.0° |
| C4 | C5 | C6 | C38 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C38 | O39 | 0.9° | 0.0° |
| C4 | C5 | C38 | O40 | 179.1° | 180.0° |
| C5 | C4 | C3 | C17 | 180.0° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 179.8° |
| H4 | C4 | C5 | C38 | 0.1° | 0.1° |
| H4 | C4 | C3 | C17 | 0.0° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.4° |
| C6 | C5 | C38 | O39 | 179.1° | 179.7° |
| C6 | C5 | C38 | O40 | 0.9° | 0.2° |
| C1 | C6 | C5 | C38 | 180.0° | 179.7° |
| H6 | C6 | C5 | C38 | 0.0° | 0.2° |
| N18 | C7 | H7 | H7A | 118.8° | 120.0° |
| N18 | C7 | H7 | C22 | 122.4° | 120.0° |
| N18 | C7 | H7A | C22 | 121.6° | 120.0° |
| C7 | N18 | C17 | C3 | 163.5° | 180.0° |
| C7 | N18 | C17 | H17 | 76.5° | 60.0° |
| C7 | N18 | C17 | H17A | 44.0° | 60.0° |
| C7 | N18 | C17 | HN18 | 120.0° | 123.9° |
| N18 | C7 | C22 | H22 | 62.2° | 60.0° |
| N18 | C7 | C22 | H22A | 59.2° | 60.0° |
| N18 | C7 | C22 | C23 | 177.8° | 180.0° |
| H7 | C7 | H7A | C22 | 119.2° | 120.0° |
| H7 | C7 | N18 | C17 | 156.4° | 60.0° |
| H7 | C7 | N18 | HN18 | 36.4° | 63.9° |
| H7 | C7 | C22 | H22 | 177.8° | 180.0° |
| H7 | C7 | C22 | H22A | 60.8° | 60.1° |
| H7 | C7 | C22 | C23 | 57.8° | 60.0° |
| H7A | C7 | N18 | C17 | 35.1° | 60.0° |
| H7A | C7 | N18 | HN18 | 84.9° | 176.1° |
| H7A | C7 | C22 | H22 | 56.6° | 60.0° |
| H7A | C7 | C22 | H22A | 178.0° | 180.0° |
| H7A | C7 | C22 | C23 | 63.5° | 60.0° |
| O39 | C38 | C5 | O40 | 179.9° | 180.0° |
| O39 | C38 | O40 | HO40 | 0.0° | 0.0° |
| C5 | C38 | O40 | HO40 | 179.9° | 180.0° |
| C3 | C17 | H17 | H17A | 119.4° | 120.1° |
| C3 | C17 | H17 | N18 | 121.2° | 120.0° |
| C3 | C17 | H17A | N18 | 120.8° | 119.9° |
| C3 | C17 | N18 | HN18 | 76.5° | 56.1° |
| H17 | C17 | H17A | N18 | 119.6° | 120.0° |
| H17 | C17 | N18 | HN18 | 43.5° | 64.0° |
| H17A | C17 | N18 | HN18 | 164.0° | 176.0° |
| C17 | N18 | C7 | C22 | 83.6° | 180.0° |
| HN18 | N18 | C7 | C22 | 156.4° | 56.1° |
| C7 | C22 | H22 | H22A | 118.7° | 120.0° |
| C7 | C22 | H22 | C23 | 122.6° | 120.0° |
| C7 | C22 | H22A | C23 | 121.8° | 120.1° |
| C7 | C22 | C23 | H23 | 59.3° | 60.0° |
| C7 | C22 | C23 | H23A | 60.5° | 60.0° |
| C7 | C22 | C23 | O27 | 179.3° | 180.0° |
| H22 | C22 | H22A | C23 | 119.1° | 120.0° |
| H22 | C22 | C23 | H23 | 179.3° | 180.0° |
| H22 | C22 | C23 | H23A | 59.5° | 60.0° |
| H22 | C22 | C23 | O27 | 60.7° | 60.0° |
| H22A | C22 | C23 | H23 | 59.3° | 60.1° |
| H22A | C22 | C23 | H23A | 179.1° | 179.9° |
| H22A | C22 | C23 | O27 | 60.7° | 59.9° |
| C22 | C23 | H23 | H23A | 120.2° | 120.0° |
| C22 | C23 | H23 | O27 | 119.6° | 120.0° |
| C22 | C23 | H23A | O27 | 119.7° | 120.0° |
| C22 | C23 | O27 | N31 | 157.4° | 180.0° |
| H23 | C23 | H23A | O27 | 120.1° | 120.0° |
| H23 | C23 | O27 | N31 | 82.6° | 60.0° |
| H23A | C23 | O27 | N31 | 37.2° | 60.0° |
| C23 | O27 | N31 | C30 | 142.9° | 180.0° |
| O27 | N31 | C30 | C16 | 155.7° | 180.0° |
| O27 | N31 | C30 | H30 | 24.3° | 0.0° |
| N31 | C30 | C16 | H30 | 180.0° | 179.9° |
| N31 | C30 | C16 | N11 | 31.7° | 0.0° |
| N31 | C30 | C16 | C15 | 148.7° | 179.7° |
| C30 | C16 | N11 | C15 | 179.6° | 179.7° |
| C30 | C16 | C15 | C14 | 179.7° | 179.9° |
| C30 | C16 | N11 | C12 | 179.9° | 180.0° |
| C30 | C16 | N11 | H171 | 0.1° | 0.1° |
| C30 | C16 | C15 | H15 | 0.3° | 0.1° |
| N11 | C16 | C15 | C14 | 0.1° | 0.2° |
| C16 | N11 | C12 | N13 | 0.2° | 0.1° |
| C16 | N11 | C12 | H171 | 180.0° | 179.9° |
| C16 | N11 | C12 | O34 | 179.9° | 179.7° |
| N11 | C16 | C30 | H30 | 148.3° | 180.0° |
| N11 | C16 | C15 | H15 | 179.9° | 179.6° |
| C16 | C15 | C14 | H15 | 180.0° | 179.8° |
| C16 | C15 | C14 | N13 | 0.0° | 0.0° |
| C16 | C15 | C14 | O33 | 180.0° | 180.0° |
| C15 | C16 | N11 | C12 | 0.3° | 0.3° |
| C15 | C16 | C30 | H30 | 31.3° | 0.3° |
| C15 | C16 | N11 | H171 | 179.7° | 179.8° |
| C15 | C14 | N13 | O33 | 180.0° | 179.9° |
| C15 | C14 | N13 | C12 | 0.0° | 0.2° |
| C15 | C14 | N13 | HN13 | 180.0° | 180.0° |
| C14 | N13 | C12 | HN13 | 180.0° | 179.8° |
| C14 | N13 | C12 | N11 | 0.1° | 0.2° |
| C14 | N13 | C12 | O34 | 179.9° | 180.0° |
| N13 | C14 | C15 | H15 | 180.0° | 179.9° |
| O33 | C14 | N13 | C12 | 180.0° | 179.8° |
| O33 | C14 | N13 | HN13 | 0.0° | 0.0° |
| O33 | C14 | C15 | H15 | 0.0° | 0.2° |
| N13 | C12 | N11 | O34 | 179.8° | 179.8° |
| N13 | C12 | N11 | H171 | 179.7° | 180.0° |
| HN13 | N13 | C12 | N11 | 179.9° | 180.0° |
| HN13 | N13 | C12 | O34 | 0.1° | 0.2° |
| O34 | C12 | N11 | H171 | 0.1° | 0.2° |
