UNN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.43Å | Aromatic |
| C1 | C10 | sing | 1.40Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | F28 | sing | 1.35Å | 1.32Å | |
| C3 | C4 | doub | 1.36Å | 1.43Å | Aromatic |
| C3 | F29 | sing | 1.35Å | 1.31Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | N6 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| N6 | C7 | sing | 1.31Å | 1.35Å | Aromatic |
| C7 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| N8 | C9 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.42Å | 1.47Å | Aromatic |
| C9 | N11 | sing | 1.38Å | 1.46Å | |
| N11 | C12 | sing | 1.46Å | 1.48Å | |
| N11 | HN | sing | 0.97Å | 1.02Å | |
| C12 | C14 | sing | 1.53Å | 1.57Å | |
| C12 | C31 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C20 | sing | 1.51Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C31 | H313 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 119.7° | 119.5° |
| C2 | C1 | H1 | 118.9° | 120.3° |
| C1 | C2 | C3 | 120.1° | 120.8° |
| C1 | C2 | F28 | 119.0° | 119.6° |
| C10 | C1 | H1 | 121.4° | 120.2° |
| C1 | C10 | C5 | 119.4° | 119.7° |
| C1 | C10 | C9 | 120.8° | 122.1° |
| C3 | C2 | F28 | 120.9° | 119.6° |
| C2 | C3 | C4 | 120.5° | 120.9° |
| C2 | C3 | F29 | 120.5° | 119.5° |
| C4 | C3 | F29 | 119.1° | 119.6° |
| C3 | C4 | C5 | 119.8° | 119.6° |
| C3 | C4 | H4 | 119.8° | 120.2° |
| C5 | C4 | H4 | 120.3° | 120.2° |
| C4 | C5 | N6 | 121.0° | 122.0° |
| C4 | C5 | C10 | 120.5° | 119.3° |
| N6 | C5 | C10 | 118.5° | 118.7° |
| C5 | N6 | C7 | 120.3° | 120.5° |
| C5 | C10 | C9 | 119.8° | 118.2° |
| N6 | C7 | N8 | 123.6° | 122.9° |
| N6 | C7 | H7 | 117.8° | 118.6° |
| N8 | C7 | H7 | 118.6° | 118.6° |
| C7 | N8 | C9 | 121.3° | 121.6° |
| N8 | C9 | C10 | 116.3° | 118.1° |
| N8 | C9 | N11 | 125.0° | 121.0° |
| C10 | C9 | N11 | 118.6° | 120.9° |
| C9 | N11 | C12 | 128.2° | 120.0° |
| C9 | N11 | HN | 105.7° | 120.0° |
| C12 | N11 | HN | 105.6° | 120.1° |
| N11 | C12 | C14 | 119.4° | 109.5° |
| N11 | C12 | C31 | 106.7° | 109.5° |
| N11 | C12 | H12 | 105.9° | 109.5° |
| C14 | C12 | C31 | 113.1° | 109.5° |
| C14 | C12 | H12 | 98.3° | 109.5° |
| C12 | C14 | C13 | 114.7° | 109.5° |
| C12 | C14 | C20 | 116.5° | 109.6° |
| C12 | C14 | H14 | 100.8° | 109.5° |
| C31 | C12 | H12 | 113.3° | 109.4° |
| C12 | C31 | H311 | 106.6° | 109.4° |
| C12 | C31 | H312 | 113.2° | 109.5° |
| C12 | C31 | H313 | 113.2° | 109.5° |
| C14 | C13 | C15 | 121.2° | 120.0° |
| C14 | C13 | C19 | 120.3° | 120.0° |
| C13 | C14 | C20 | 111.7° | 109.4° |
| C13 | C14 | H14 | 106.9° | 109.5° |
| C15 | C13 | C19 | 118.5° | 120.0° |
| C13 | C15 | C16 | 120.7° | 120.0° |
| C13 | C15 | H15 | 119.5° | 120.0° |
| C13 | C19 | C18 | 120.9° | 120.1° |
| C13 | C19 | H19 | 119.7° | 119.9° |
| C20 | C14 | H14 | 104.5° | 109.4° |
| C14 | C20 | C21 | 121.8° | 120.0° |
| C14 | C20 | C25 | 119.8° | 119.9° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.5° | 120.0° |
| C16 | C17 | H17 | 120.6° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C17 | C18 | H18 | 119.4° | 120.0° |
| C19 | C18 | H18 | 120.3° | 120.1° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C21 | C20 | C25 | 118.3° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C20 | C25 | C24 | 121.3° | 120.0° |
| C20 | C25 | H25 | 120.0° | 120.0° |
| C22 | C21 | H21 | 119.7° | 120.0° |
| C21 | C22 | C23 | 120.4° | 120.0° |
| C21 | C22 | H22 | 119.7° | 120.0° |
| C23 | C22 | H22 | 119.8° | 120.0° |
| C22 | C23 | C24 | 120.1° | 119.9° |
| C22 | C23 | H23 | 120.4° | 120.0° |
| C24 | C23 | H23 | 119.6° | 120.1° |
| C23 | C24 | C25 | 119.5° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C25 | C24 | H24 | 120.5° | 120.0° |
| C24 | C25 | H25 | 118.7° | 120.0° |
| H311 | C31 | H312 | 113.3° | 109.5° |
| H311 | C31 | H313 | 113.3° | 109.5° |
| H312 | C31 | H313 | 97.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | F28 | 177.3° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | F29 | 177.5° | 180.0° |
| C2 | C1 | C10 | C5 | 1.6° | 0.6° |
| C2 | C1 | C10 | C9 | 178.0° | 179.6° |
| C10 | C1 | C2 | C3 | 0.2° | 0.3° |
| C10 | C1 | C2 | F28 | 177.2° | 179.8° |
| C1 | C10 | C5 | C4 | 2.3° | 0.6° |
| C1 | C10 | C5 | N6 | 175.8° | 179.7° |
| C1 | C10 | C5 | C9 | 179.6° | 179.1° |
| C1 | C10 | C9 | N8 | 176.8° | 179.7° |
| C1 | C10 | C9 | N11 | 7.2° | 0.7° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | F28 | 2.7° | 0.1° |
| H1 | C1 | C10 | C5 | 178.4° | 179.8° |
| H1 | C1 | C10 | C9 | 2.0° | 0.7° |
| C2 | C3 | C4 | F29 | 178.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| F28 | C2 | C3 | C4 | 176.1° | 180.0° |
| F28 | C2 | C3 | F29 | 5.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 176.8° | 180.0° |
| C3 | C4 | C5 | C10 | 1.2° | 0.3° |
| F29 | C3 | C4 | C5 | 178.2° | 180.0° |
| F29 | C3 | C4 | H4 | 1.8° | 0.0° |
| C4 | C5 | N6 | C10 | 178.0° | 179.7° |
| C4 | C5 | N6 | C7 | 179.1° | 180.0° |
| C4 | C5 | C10 | C9 | 177.4° | 179.6° |
| H4 | C4 | C5 | N6 | 3.2° | 0.0° |
| H4 | C4 | C5 | C10 | 178.9° | 179.7° |
| C5 | N6 | C7 | N8 | 0.2° | 0.0° |
| C5 | N6 | C7 | H7 | 179.8° | 180.0° |
| N6 | C5 | C10 | C9 | 4.6° | 0.6° |
| C10 | C5 | N6 | C7 | 2.9° | 0.3° |
| C5 | C10 | C9 | N8 | 3.6° | 0.6° |
| C5 | C10 | C9 | N11 | 172.4° | 179.7° |
| N6 | C7 | N8 | H7 | 180.0° | 180.0° |
| N6 | C7 | N8 | C9 | 0.8° | 0.0° |
| C7 | N8 | C9 | C10 | 0.9° | 0.3° |
| C7 | N8 | C9 | N11 | 174.8° | 180.0° |
| H7 | C7 | N8 | C9 | 179.2° | 180.0° |
| N8 | C9 | C10 | N11 | 176.0° | 179.6° |
| N8 | C9 | N11 | C12 | 51.1° | 0.1° |
| N8 | C9 | N11 | HN | 74.1° | 180.0° |
| C10 | C9 | N11 | C12 | 133.3° | 179.7° |
| C10 | C9 | N11 | HN | 101.5° | 0.4° |
| C9 | N11 | C12 | HN | 125.3° | 179.9° |
| C9 | N11 | C12 | C14 | 23.9° | 150.0° |
| C9 | N11 | C12 | C31 | 105.8° | 89.9° |
| C9 | N11 | C12 | H12 | 133.3° | 30.0° |
| N11 | C12 | C14 | C31 | 126.7° | 120.0° |
| N11 | C12 | C14 | H12 | 113.5° | 120.0° |
| N11 | C12 | C31 | H12 | 116.1° | 120.0° |
| N11 | C12 | C14 | C13 | 175.5° | 54.6° |
| N11 | C12 | C14 | C20 | 42.3° | 174.6° |
| N11 | C12 | C14 | H14 | 70.1° | 65.4° |
| N11 | C12 | C31 | H311 | 180.0° | 57.7° |
| N11 | C12 | C31 | H312 | 54.7° | 177.7° |
| N11 | C12 | C31 | H313 | 54.7° | 62.3° |
| HN | N11 | C12 | C14 | 149.1° | 30.0° |
| HN | N11 | C12 | C31 | 19.5° | 90.0° |
| HN | N11 | C12 | H12 | 101.5° | 150.0° |
| C14 | C12 | C31 | H12 | 110.8° | 120.0° |
| C12 | C14 | C13 | C20 | 135.3° | 120.1° |
| C12 | C14 | C13 | H14 | 110.8° | 120.0° |
| C12 | C14 | C13 | C15 | 70.2° | 52.2° |
| C12 | C14 | C13 | C19 | 111.6° | 128.1° |
| C12 | C14 | C20 | H14 | 110.3° | 120.0° |
| C12 | C14 | C20 | C21 | 48.5° | 128.1° |
| C12 | C14 | C20 | C25 | 130.5° | 52.1° |
| C14 | C12 | C31 | H311 | 46.8° | 62.3° |
| C14 | C12 | C31 | H312 | 172.1° | 57.7° |
| C14 | C12 | C31 | H313 | 78.4° | 177.7° |
| C31 | C12 | C14 | C13 | 57.8° | 174.6° |
| C31 | C12 | C14 | C20 | 169.0° | 65.4° |
| C31 | C12 | C14 | H14 | 56.6° | 54.6° |
| C12 | C31 | H311 | H312 | 125.2° | 120.0° |
| C12 | C31 | H311 | H313 | 125.2° | 120.0° |
| C12 | C31 | H312 | H313 | 119.1° | 120.0° |
| H12 | C12 | C14 | C13 | 62.0° | 65.4° |
| H12 | C12 | C14 | C20 | 71.2° | 54.6° |
| H12 | C12 | C14 | H14 | 176.4° | 174.6° |
| H12 | C12 | C31 | H311 | 63.9° | 177.7° |
| H12 | C12 | C31 | H312 | 61.3° | 62.3° |
| H12 | C12 | C31 | H313 | 170.8° | 57.7° |
| C14 | C13 | C15 | C19 | 178.2° | 179.7° |
| C13 | C14 | C20 | H14 | 115.3° | 119.9° |
| C14 | C13 | C15 | C16 | 178.0° | 180.0° |
| C14 | C13 | C15 | H15 | 2.0° | 0.0° |
| C14 | C13 | C19 | C18 | 178.1° | 179.7° |
| C14 | C13 | C19 | H19 | 1.9° | 0.2° |
| C13 | C14 | C20 | C21 | 85.9° | 111.9° |
| C13 | C14 | C20 | C25 | 95.0° | 68.0° |
| C15 | C13 | C14 | C20 | 65.2° | 67.9° |
| C15 | C13 | C14 | H14 | 179.0° | 172.2° |
| C13 | C15 | C16 | H15 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 0.1° | 0.1° |
| C13 | C15 | C16 | H16 | 179.8° | 179.9° |
| C15 | C13 | C19 | C18 | 0.2° | 0.5° |
| C15 | C13 | C19 | H19 | 179.9° | 180.0° |
| C19 | C13 | C14 | C20 | 113.0° | 111.8° |
| C19 | C13 | C14 | H14 | 0.8° | 8.1° |
| C19 | C13 | C15 | C16 | 0.2° | 0.3° |
| C19 | C13 | C15 | H15 | 179.8° | 179.7° |
| C13 | C19 | C18 | C17 | 0.0° | 0.5° |
| C13 | C19 | C18 | H19 | 179.9° | 179.5° |
| C13 | C19 | C18 | H18 | 180.0° | 179.7° |
| C14 | C20 | C21 | C25 | 179.1° | 179.9° |
| C14 | C20 | C21 | C22 | 179.0° | 179.9° |
| C14 | C20 | C21 | H21 | 1.0° | 0.1° |
| C14 | C20 | C25 | C24 | 178.9° | 179.7° |
| C14 | C20 | C25 | H25 | 1.1° | 0.1° |
| H14 | C14 | C20 | C21 | 158.8° | 8.0° |
| H14 | C14 | C20 | C25 | 20.2° | 172.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.2° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 179.8° | 179.8° |
| H17 | C17 | C18 | H18 | 0.2° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.1° | 0.4° |
| C21 | C20 | C25 | H25 | 179.8° | 180.0° |
| C25 | C20 | C21 | C22 | 0.0° | 0.2° |
| C25 | C20 | C21 | H21 | 180.0° | 179.8° |
| C20 | C25 | C24 | C23 | 0.2° | 0.4° |
| C20 | C25 | C24 | H25 | 180.0° | 179.6° |
| C20 | C25 | C24 | H24 | 179.8° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H23 | 180.0° | 179.9° |
| H21 | C21 | C22 | C23 | 180.0° | 180.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 180.0° | 180.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| H23 | C23 | C24 | C25 | 179.8° | 179.8° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.2° |
| H311 | C31 | H312 | H313 | 119.3° | 120.0° |
