FXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C07 | sing | 1.36Å | 1.38Å | |
| C10 | C07 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C08 | sing | 1.36Å | 1.35Å | Aromatic |
| C07 | C03 | sing | 1.37Å | 1.37Å | Aromatic |
| C08 | C06 | doub | 1.41Å | 1.35Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.50Å | |
| C03 | C05 | doub | 1.40Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.42Å | 1.35Å | Aromatic |
| C06 | C11 | sing | 1.41Å | 1.35Å | Aromatic |
| C04 | N02 | sing | 1.47Å | 1.45Å | |
| C05 | C09 | sing | 1.41Å | 1.36Å | Aromatic |
| C11 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | N02 | sing | 1.47Å | 1.43Å | |
| N02 | C13 | sing | 1.47Å | 1.45Å | |
| C09 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.35Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C07 | C10 | 121.8° | 119.5° |
| O01 | C07 | C03 | 118.0° | 119.5° |
| C07 | O01 | H011 | 109.5° | 114.0° |
| C07 | C10 | C08 | 119.1° | 120.9° |
| C10 | C07 | C03 | 120.2° | 120.9° |
| C07 | C10 | H101 | 120.4° | 119.6° |
| C10 | C08 | C06 | 120.4° | 119.8° |
| C08 | C10 | H101 | 120.4° | 119.5° |
| C10 | C08 | H081 | 119.8° | 120.1° |
| C07 | C03 | C04 | 119.7° | 120.2° |
| C07 | C03 | C05 | 120.0° | 119.6° |
| C08 | C06 | C05 | 120.9° | 119.5° |
| C08 | C06 | C11 | 119.3° | 121.2° |
| C06 | C08 | H081 | 119.8° | 120.1° |
| C04 | C03 | C05 | 120.3° | 120.2° |
| C03 | C04 | N02 | 104.5° | 109.4° |
| C03 | C04 | H041 | 110.7° | 109.5° |
| C03 | C04 | H042 | 110.7° | 109.5° |
| C03 | C05 | C06 | 119.3° | 119.4° |
| C03 | C05 | C09 | 120.0° | 121.2° |
| C05 | C06 | C11 | 119.8° | 119.3° |
| C06 | C05 | C09 | 120.7° | 119.4° |
| C06 | C11 | C15 | 119.9° | 119.7° |
| C06 | C11 | H111 | 120.1° | 120.1° |
| C04 | N02 | C12 | 112.5° | 111.0° |
| C04 | N02 | C13 | 116.5° | 111.0° |
| N02 | C04 | H041 | 110.7° | 109.5° |
| N02 | C04 | H042 | 110.7° | 109.4° |
| C05 | C09 | C14 | 119.6° | 119.6° |
| C05 | C09 | H091 | 120.2° | 120.2° |
| C11 | C15 | C14 | 120.4° | 121.0° |
| C11 | C15 | H151 | 119.8° | 119.5° |
| C15 | C11 | H111 | 120.1° | 120.2° |
| C12 | N02 | C13 | 113.8° | 111.0° |
| N02 | C12 | H122 | 109.5° | 109.5° |
| N02 | C12 | H123 | 109.4° | 109.5° |
| N02 | C12 | H121 | 109.5° | 109.4° |
| N02 | C13 | H131 | 109.5° | 109.5° |
| N02 | C13 | H132 | 109.5° | 109.4° |
| N02 | C13 | H133 | 109.5° | 109.4° |
| C09 | C14 | C15 | 119.7° | 121.0° |
| C14 | C09 | H091 | 120.2° | 120.1° |
| C09 | C14 | H141 | 120.1° | 119.5° |
| C14 | C15 | H151 | 119.8° | 119.5° |
| C15 | C14 | H141 | 120.2° | 119.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.4° | 109.5° |
| H122 | C12 | H123 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H123 | C12 | H121 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C07 | C10 | C03 | 179.4° | 180.0° |
| O01 | C07 | C10 | C08 | 179.3° | 180.0° |
| O01 | C07 | C03 | C04 | 1.6° | 0.0° |
| O01 | C07 | C03 | C05 | 178.7° | 180.0° |
| O01 | C07 | C10 | H101 | 0.7° | 0.2° |
| C07 | C10 | C08 | H101 | 180.0° | 179.8° |
| C07 | C10 | C08 | C06 | 0.2° | 0.0° |
| C10 | C07 | C03 | C04 | 177.8° | 179.9° |
| C10 | C07 | C03 | C05 | 0.7° | 0.0° |
| C07 | C10 | C08 | H081 | 179.8° | 180.0° |
| C10 | C07 | O01 | H011 | 180.0° | 90.0° |
| C08 | C10 | C07 | C03 | 0.1° | 0.0° |
| C10 | C08 | C06 | H081 | 180.0° | 180.0° |
| C10 | C08 | C06 | C05 | 0.1° | 0.0° |
| C10 | C08 | C06 | C11 | 179.2° | 180.0° |
| C07 | C03 | C04 | C05 | 177.1° | 179.9° |
| C07 | C03 | C05 | C06 | 1.1° | 0.0° |
| C07 | C03 | C04 | N02 | 83.1° | 90.1° |
| C07 | C03 | C05 | C09 | 179.8° | 180.0° |
| C03 | C07 | C10 | H101 | 179.9° | 179.8° |
| C07 | C03 | C04 | H041 | 157.6° | 29.9° |
| C07 | C03 | C04 | H042 | 36.1° | 150.0° |
| C03 | C07 | O01 | H011 | 0.6° | 90.0° |
| C08 | C06 | C05 | C03 | 0.8° | 0.0° |
| C08 | C06 | C05 | C11 | 179.4° | 179.9° |
| C08 | C06 | C05 | C09 | 180.0° | 180.0° |
| C08 | C06 | C11 | C15 | 180.0° | 180.0° |
| C06 | C08 | C10 | H101 | 179.8° | 179.8° |
| C08 | C06 | C11 | H111 | 0.0° | 0.1° |
| C04 | C03 | C05 | C06 | 178.1° | 179.9° |
| C03 | C04 | N02 | H041 | 119.2° | 120.0° |
| C03 | C04 | N02 | H042 | 119.2° | 119.9° |
| C04 | C03 | C05 | C09 | 2.7° | 0.1° |
| C03 | C04 | N02 | C12 | 144.0° | 66.1° |
| C03 | C04 | N02 | C13 | 81.9° | 170.0° |
| C03 | C04 | H041 | H042 | 122.3° | 120.0° |
| C03 | C05 | C06 | C09 | 179.2° | 180.0° |
| C03 | C05 | C06 | C11 | 178.6° | 179.9° |
| C05 | C03 | C04 | N02 | 93.9° | 90.0° |
| C03 | C05 | C09 | C14 | 179.2° | 180.0° |
| C05 | C03 | C04 | H041 | 25.3° | 150.0° |
| C05 | C03 | C04 | H042 | 146.8° | 29.9° |
| C03 | C05 | C09 | H091 | 0.8° | 0.0° |
| C05 | C06 | C11 | C15 | 0.6° | 0.0° |
| C06 | C05 | C09 | C14 | 0.0° | 0.0° |
| C05 | C06 | C08 | H081 | 179.9° | 180.0° |
| C06 | C05 | C09 | H091 | 180.0° | 180.0° |
| C05 | C06 | C11 | H111 | 179.4° | 180.0° |
| C11 | C06 | C05 | C09 | 0.6° | 0.0° |
| C06 | C11 | C15 | H111 | 180.0° | 180.0° |
| C06 | C11 | C15 | C14 | 0.1° | 0.0° |
| C06 | C11 | C15 | H151 | 179.9° | 179.9° |
| C11 | C06 | C08 | H081 | 0.8° | 0.0° |
| C04 | N02 | C12 | C13 | 135.4° | 123.9° |
| C04 | N02 | C13 | H131 | 180.0° | 60.1° |
| C04 | N02 | C13 | H132 | 60.0° | 180.0° |
| C04 | N02 | C13 | H133 | 60.0° | 60.0° |
| N02 | C04 | H041 | H042 | 122.3° | 120.0° |
| C04 | N02 | C12 | H122 | 180.0° | 59.9° |
| C04 | N02 | C12 | H123 | 60.0° | 179.9° |
| C04 | N02 | C12 | H121 | 60.0° | 60.0° |
| C05 | C09 | C14 | H091 | 180.0° | 180.0° |
| C05 | C09 | C14 | C15 | 0.6° | 0.0° |
| C05 | C09 | C14 | H141 | 179.4° | 180.0° |
| C11 | C15 | C14 | C09 | 0.6° | 0.1° |
| C11 | C15 | C14 | H151 | 180.0° | 179.9° |
| C11 | C15 | C14 | H141 | 179.4° | 180.0° |
| C12 | N02 | C13 | H131 | 46.5° | 176.0° |
| C12 | N02 | C13 | H132 | 166.5° | 56.1° |
| C12 | N02 | C13 | H133 | 73.5° | 64.0° |
| C12 | N02 | C04 | H041 | 96.8° | 53.9° |
| C12 | N02 | C04 | H042 | 24.8° | 174.0° |
| N02 | C12 | H122 | H123 | 120.0° | 120.1° |
| N02 | C12 | H122 | H121 | 120.0° | 119.9° |
| N02 | C12 | H123 | H121 | 120.0° | 120.0° |
| N02 | C13 | H131 | H132 | 120.0° | 119.9° |
| N02 | C13 | H131 | H133 | 120.0° | 120.0° |
| N02 | C13 | H132 | H133 | 120.0° | 120.0° |
| C13 | N02 | C04 | H041 | 37.3° | 70.0° |
| C13 | N02 | C04 | H042 | 158.9° | 50.0° |
| C13 | N02 | C12 | H122 | 44.6° | 64.0° |
| C13 | N02 | C12 | H123 | 75.3° | 56.0° |
| C13 | N02 | C12 | H121 | 164.6° | 176.1° |
| C09 | C14 | C15 | H141 | 180.0° | 180.0° |
| C09 | C14 | C15 | H151 | 179.4° | 180.0° |
| C15 | C14 | C09 | H091 | 179.4° | 179.9° |
| C14 | C15 | C11 | H111 | 179.9° | 180.0° |
| H101 | C10 | C08 | H081 | 0.2° | 0.2° |
| H131 | C13 | H132 | H133 | 120.0° | 120.1° |
| H151 | C15 | C11 | H111 | 0.1° | 0.0° |
| H151 | C15 | C14 | H141 | 0.6° | 0.1° |
| H091 | C09 | C14 | H141 | 0.6° | 0.0° |
| H122 | C12 | H123 | H121 | 120.0° | 120.0° |
