U86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C4 | sing | 1.38Å | 1.35Å | |
| C4 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N4 | sing | 1.39Å | 1.35Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O2 | C17 | doub | 1.21Å | 1.26Å | |
| C17 | O1 | sing | 1.35Å | 1.26Å | |
| C17 | C16 | sing | 1.48Å | 1.51Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.48Å | |
| C11 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C4 | N1 | 117.2° | 119.1° |
| N2 | C4 | N3 | 116.8° | 119.2° |
| C4 | N2 | H7 | 109.5° | 120.1° |
| C4 | N2 | H8 | 109.4° | 120.0° |
| N1 | C4 | N3 | 125.9° | 121.7° |
| C4 | N1 | C3 | 116.9° | 120.9° |
| C4 | N3 | C5 | 117.2° | 120.6° |
| N1 | C3 | C2 | 115.4° | 120.3° |
| N1 | C3 | C6 | 121.6° | 119.3° |
| N3 | C5 | C6 | 121.1° | 119.0° |
| N3 | C5 | N4 | 116.5° | 120.5° |
| C2 | C3 | C6 | 123.0° | 120.4° |
| C3 | C2 | C1 | 111.2° | 109.5° |
| C3 | C2 | H15 | 109.0° | 109.5° |
| C3 | C2 | H16 | 109.1° | 109.5° |
| C3 | C6 | C5 | 117.2° | 118.5° |
| C3 | C6 | C7 | 122.4° | 120.7° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C1 | C2 | H15 | 109.1° | 109.4° |
| C1 | C2 | H16 | 109.0° | 109.5° |
| C6 | C5 | N4 | 122.4° | 120.4° |
| C5 | C6 | C7 | 120.4° | 120.8° |
| C5 | N4 | H18 | 109.5° | 120.1° |
| C5 | N4 | H19 | 109.5° | 119.9° |
| C6 | C7 | C8 | 108.8° | 109.5° |
| C6 | C7 | H2 | 109.6° | 109.5° |
| C6 | C7 | H3 | 109.7° | 109.4° |
| O2 | C17 | O1 | 123.4° | 120.0° |
| O2 | C17 | C16 | 117.7° | 120.0° |
| O1 | C17 | C16 | 118.8° | 120.0° |
| C17 | O1 | H20 | 109.5° | 117.0° |
| C17 | C16 | C18 | 119.8° | 120.1° |
| C17 | C16 | C15 | 121.0° | 120.1° |
| C10 | C9 | C8 | 121.1° | 120.1° |
| C9 | C10 | C11 | 121.4° | 119.9° |
| C10 | C9 | H4 | 119.5° | 120.0° |
| C9 | C10 | H5 | 119.3° | 120.1° |
| C9 | C8 | C7 | 120.6° | 119.8° |
| C9 | C8 | C20 | 117.7° | 120.3° |
| C8 | C9 | H4 | 119.5° | 120.0° |
| C7 | C8 | C20 | 121.6° | 119.9° |
| C8 | C7 | H2 | 109.6° | 109.5° |
| C8 | C7 | H3 | 109.6° | 109.5° |
| C10 | C11 | C12 | 120.2° | 120.2° |
| C10 | C11 | C19 | 117.7° | 119.7° |
| C11 | C10 | H5 | 119.3° | 120.0° |
| C8 | C20 | C19 | 121.4° | 120.1° |
| C8 | C20 | H17 | 119.3° | 120.0° |
| C16 | C18 | C12 | 121.6° | 119.7° |
| C18 | C16 | C15 | 119.3° | 119.8° |
| C16 | C18 | H13 | 119.2° | 120.2° |
| C18 | C12 | C11 | 119.9° | 120.0° |
| C18 | C12 | C13 | 117.9° | 119.9° |
| C12 | C18 | H13 | 119.2° | 120.1° |
| C16 | C15 | C14 | 119.9° | 120.1° |
| C16 | C15 | H12 | 120.1° | 120.0° |
| C12 | C11 | C19 | 121.9° | 120.1° |
| C11 | C12 | C13 | 122.0° | 120.0° |
| C11 | C19 | C20 | 120.6° | 119.9° |
| C11 | C19 | H14 | 119.7° | 120.1° |
| C12 | C13 | C14 | 120.9° | 120.2° |
| C12 | C13 | H6 | 119.5° | 119.9° |
| C20 | C19 | H14 | 119.7° | 120.1° |
| C19 | C20 | H17 | 119.3° | 119.9° |
| C15 | C14 | C13 | 120.3° | 120.3° |
| C15 | C14 | H1 | 119.8° | 119.8° |
| C14 | C15 | H12 | 120.0° | 119.9° |
| C13 | C14 | H1 | 119.9° | 119.9° |
| C14 | C13 | H6 | 119.6° | 119.9° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H7 | N2 | H8 | 109.5° | 119.9° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H18 | N4 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | N1 | N3 | 179.9° | 179.6° |
| N2 | C4 | N1 | C3 | 179.7° | 179.6° |
| N2 | C4 | N3 | C5 | 179.3° | 179.7° |
| C4 | N2 | H7 | H8 | 120.0° | 179.8° |
| N1 | C4 | N3 | C5 | 0.8° | 0.0° |
| C4 | N1 | C3 | C2 | 179.7° | 180.0° |
| C4 | N1 | C3 | C6 | 0.5° | 0.1° |
| N1 | C4 | N2 | H7 | 0.0° | 0.1° |
| N1 | C4 | N2 | H8 | 120.0° | 180.0° |
| N3 | C4 | N1 | C3 | 0.3° | 0.0° |
| C4 | N3 | C5 | C6 | 1.6° | 0.0° |
| C4 | N3 | C5 | N4 | 179.4° | 180.0° |
| N3 | C4 | N2 | H7 | 180.0° | 179.8° |
| N3 | C4 | N2 | H8 | 59.9° | 0.4° |
| N1 | C3 | C2 | C6 | 179.8° | 179.9° |
| N1 | C3 | C2 | C1 | 77.1° | 93.3° |
| N1 | C3 | C6 | C5 | 0.3° | 0.1° |
| N1 | C3 | C6 | C7 | 178.8° | 180.0° |
| N1 | C3 | C2 | H15 | 162.6° | 146.7° |
| N1 | C3 | C2 | H16 | 43.2° | 26.7° |
| N3 | C5 | C6 | C3 | 1.4° | 0.1° |
| N3 | C5 | C6 | N4 | 178.9° | 180.0° |
| N3 | C5 | C6 | C7 | 179.9° | 180.0° |
| N3 | C5 | N4 | H18 | 0.0° | 180.0° |
| N3 | C5 | N4 | H19 | 120.0° | 0.0° |
| C3 | C2 | C1 | H15 | 120.2° | 120.0° |
| C3 | C2 | C1 | H16 | 120.3° | 120.0° |
| C2 | C3 | C6 | C5 | 179.5° | 180.0° |
| C2 | C3 | C6 | C7 | 1.0° | 0.1° |
| C3 | C2 | C1 | H9 | 180.0° | 60.0° |
| C3 | C2 | C1 | H10 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | H15 | H16 | 119.2° | 120.1° |
| C6 | C3 | C2 | C1 | 102.7° | 86.6° |
| C3 | C6 | C5 | C7 | 178.5° | 179.9° |
| C3 | C6 | C5 | N4 | 179.7° | 179.9° |
| C3 | C6 | C7 | C8 | 69.4° | 93.0° |
| C3 | C6 | C7 | H2 | 170.8° | 27.0° |
| C3 | C6 | C7 | H3 | 50.5° | 147.0° |
| C6 | C3 | C2 | H15 | 17.6° | 33.4° |
| C6 | C3 | C2 | H16 | 137.1° | 153.4° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 119.9° |
| C2 | C1 | H10 | H11 | 120.0° | 119.9° |
| C1 | C2 | H15 | H16 | 119.2° | 120.0° |
| C5 | C6 | C7 | C8 | 109.0° | 86.9° |
| C5 | C6 | C7 | H2 | 10.8° | 153.1° |
| C5 | C6 | C7 | H3 | 131.1° | 33.1° |
| C6 | C5 | N4 | H18 | 179.0° | 0.0° |
| C6 | C5 | N4 | H19 | 59.0° | 180.0° |
| N4 | C5 | C6 | C7 | 1.2° | 0.0° |
| C5 | N4 | H18 | H19 | 120.0° | 180.0° |
| C6 | C7 | C8 | C9 | 42.2° | 83.3° |
| C6 | C7 | C8 | H2 | 119.9° | 120.0° |
| C6 | C7 | C8 | H3 | 119.9° | 120.0° |
| C6 | C7 | C8 | C20 | 134.1° | 96.4° |
| C6 | C7 | H2 | H3 | 120.3° | 119.9° |
| O2 | C17 | O1 | C16 | 177.8° | 180.0° |
| O2 | C17 | C16 | C18 | 8.3° | 0.0° |
| O2 | C17 | C16 | C15 | 173.4° | 180.0° |
| O2 | C17 | O1 | H20 | 0.0° | 0.0° |
| O1 | C17 | C16 | C18 | 173.8° | 180.0° |
| O1 | C17 | C16 | C15 | 4.5° | 0.0° |
| C17 | C16 | C18 | C15 | 178.3° | 180.0° |
| C17 | C16 | C18 | C12 | 178.0° | 179.8° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C17 | C16 | C15 | H12 | 0.1° | 0.0° |
| C17 | C16 | C18 | H13 | 2.0° | 0.1° |
| C16 | C17 | O1 | H20 | 177.8° | 180.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 177.9° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C20 | 1.4° | 0.3° |
| C9 | C10 | C11 | C12 | 177.3° | 180.0° |
| C9 | C10 | C11 | C19 | 2.9° | 0.3° |
| C9 | C8 | C7 | C20 | 176.3° | 179.7° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C9 | C8 | C20 | C19 | 1.4° | 0.3° |
| C9 | C8 | C7 | H2 | 77.7° | 156.7° |
| C9 | C8 | C7 | H3 | 162.1° | 36.7° |
| C8 | C9 | C10 | H5 | 179.3° | 180.0° |
| C9 | C8 | C20 | H17 | 178.6° | 180.0° |
| C7 | C8 | C20 | C19 | 177.7° | 180.0° |
| C8 | C7 | H2 | H3 | 120.3° | 120.0° |
| C7 | C8 | C9 | H4 | 2.2° | 0.0° |
| C7 | C8 | C20 | H17 | 2.3° | 0.3° |
| C10 | C11 | C12 | C18 | 9.2° | 0.3° |
| C10 | C11 | C12 | C19 | 174.2° | 179.7° |
| C10 | C11 | C12 | C13 | 177.2° | 179.7° |
| C10 | C11 | C19 | C20 | 2.9° | 0.3° |
| C11 | C10 | C9 | H4 | 179.3° | 179.9° |
| C10 | C11 | C19 | H14 | 177.0° | 179.7° |
| C8 | C20 | C19 | C11 | 0.9° | 0.1° |
| C8 | C20 | C19 | H17 | 180.0° | 179.7° |
| C20 | C8 | C7 | H2 | 106.1° | 23.7° |
| C20 | C8 | C7 | H3 | 14.2° | 143.7° |
| C20 | C8 | C9 | H4 | 178.6° | 179.7° |
| C8 | C20 | C19 | H14 | 179.1° | 180.0° |
| C16 | C18 | C12 | H13 | 180.0° | 179.9° |
| C16 | C18 | C12 | C11 | 177.0° | 179.8° |
| C16 | C18 | C12 | C13 | 3.1° | 0.2° |
| C18 | C16 | C15 | C14 | 1.6° | 0.0° |
| C18 | C16 | C15 | H12 | 178.4° | 180.0° |
| C12 | C18 | C16 | C15 | 0.3° | 0.2° |
| C18 | C12 | C11 | C13 | 173.6° | 180.0° |
| C18 | C12 | C11 | C19 | 164.9° | 180.0° |
| C18 | C12 | C13 | C14 | 4.2° | 0.1° |
| C18 | C12 | C13 | H6 | 175.8° | 179.9° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.2° |
| C16 | C15 | C14 | H1 | 179.5° | 180.0° |
| C15 | C16 | C18 | H13 | 179.7° | 179.9° |
| C12 | C11 | C19 | C20 | 177.2° | 180.0° |
| C11 | C12 | C13 | C14 | 177.9° | 180.0° |
| C12 | C11 | C10 | H5 | 2.7° | 0.0° |
| C11 | C12 | C13 | H6 | 2.1° | 0.0° |
| C11 | C12 | C18 | H13 | 3.0° | 0.1° |
| C12 | C11 | C19 | H14 | 2.7° | 0.0° |
| C19 | C11 | C12 | C13 | 8.7° | 0.0° |
| C11 | C19 | C20 | H14 | 180.0° | 180.0° |
| C19 | C11 | C10 | H5 | 177.1° | 179.7° |
| C11 | C19 | C20 | H17 | 179.1° | 179.7° |
| C12 | C13 | C14 | C15 | 2.4° | 0.3° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | H1 | 177.5° | 180.0° |
| C13 | C12 | C18 | H13 | 176.9° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C15 | C14 | C13 | H6 | 177.5° | 179.7° |
| C13 | C14 | C15 | H12 | 179.5° | 179.7° |
| H1 | C14 | C13 | H6 | 2.5° | 0.0° |
| H1 | C14 | C15 | H12 | 0.5° | 0.0° |
| H4 | C9 | C10 | H5 | 0.8° | 0.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H15 | 59.8° | 180.0° |
| H9 | C1 | C2 | H16 | 59.7° | 60.0° |
| H10 | C1 | C2 | H15 | 179.8° | 59.9° |
| H10 | C1 | C2 | H16 | 60.3° | 179.9° |
| H11 | C1 | C2 | H15 | 60.2° | 60.0° |
| H11 | C1 | C2 | H16 | 179.7° | 60.0° |
| H14 | C19 | C20 | H17 | 0.9° | 0.3° |
