IP6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.42Å | 1.39Å | |
| N1 | HN11 | sing | 1.00Å | 1.00Å | |
| N1 | HN12 | sing | 1.00Å | 1.00Å | |
| C2 | N3 | doub | 1.35Å | 1.33Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | N8 | sing | 1.39Å | 1.41Å | |
| N8 | C9 | sing | 1.44Å | 1.48Å | |
| N8 | HN8 | sing | 1.02Å | 1.00Å | |
| C9 | C10 | sing | 1.49Å | 1.52Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | C16 | sing | 1.45Å | 1.48Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C18 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C19 | C20 | sing | 1.42Å | 1.48Å | Aromatic |
| C19 | C23 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | N22 | sing | 1.37Å | 1.37Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| N22 | HN22 | sing | 1.01Å | 1.00Å | |
| C23 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 109.5° | 118.8° |
| C2 | N1 | HN12 | 109.5° | 118.8° |
| N1 | C2 | N3 | 119.7° | 117.6° |
| N1 | C2 | C7 | 119.9° | 117.6° |
| HN11 | N1 | HN12 | 109.5° | 122.1° |
| N3 | C2 | C7 | 120.4° | 124.8° |
| C2 | N3 | C4 | 121.9° | 116.3° |
| C2 | C7 | C6 | 118.0° | 116.5° |
| C2 | C7 | N8 | 120.6° | 123.0° |
| N3 | C4 | C5 | 121.3° | 124.1° |
| N3 | C4 | H4 | 119.4° | 115.1° |
| C5 | C4 | H4 | 119.4° | 120.8° |
| C4 | C5 | C6 | 118.7° | 117.9° |
| C4 | C5 | H5 | 120.6° | 121.1° |
| C6 | C5 | H5 | 120.7° | 121.0° |
| C5 | C6 | C7 | 119.7° | 120.5° |
| C5 | C6 | H6 | 120.1° | 119.6° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | N8 | 121.3° | 120.6° |
| C7 | N8 | C9 | 121.3° | 123.8° |
| C7 | N8 | HN8 | 105.7° | 118.0° |
| C9 | N8 | HN8 | 105.7° | 118.2° |
| N8 | C9 | C10 | 109.7° | 112.3° |
| N8 | C9 | H91 | 109.4° | 107.5° |
| N8 | C9 | H92 | 109.3° | 107.3° |
| C10 | C9 | H91 | 109.4° | 111.1° |
| C10 | C9 | H92 | 109.3° | 111.6° |
| C9 | C10 | C15 | 120.9° | 120.1° |
| C9 | C10 | C11 | 118.5° | 119.9° |
| H91 | C9 | H92 | 109.7° | 106.8° |
| C15 | C10 | C11 | 120.7° | 120.0° |
| C10 | C15 | C14 | 119.8° | 120.0° |
| C10 | C15 | H15 | 120.1° | 119.7° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.5° |
| C12 | C11 | H11 | 120.2° | 119.5° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | H13 | 119.6° | 119.1° |
| C14 | C13 | H13 | 119.6° | 120.9° |
| C13 | C14 | C16 | 119.1° | 119.9° |
| C13 | C14 | C15 | 118.8° | 120.1° |
| C16 | C14 | C15 | 122.0° | 120.0° |
| C14 | C16 | C24 | 119.8° | 119.3° |
| C14 | C16 | C17 | 120.1° | 119.6° |
| C14 | C15 | H15 | 120.1° | 120.4° |
| C24 | C16 | C17 | 120.0° | 121.0° |
| C16 | C24 | C23 | 120.3° | 117.6° |
| C16 | C24 | H24 | 119.8° | 121.8° |
| C16 | C17 | C18 | 120.4° | 120.8° |
| C16 | C17 | H17 | 119.8° | 120.6° |
| C18 | C17 | H17 | 119.8° | 118.6° |
| C17 | C18 | C19 | 120.4° | 119.2° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.8° |
| C18 | C19 | C20 | 134.7° | 134.2° |
| C18 | C19 | C23 | 120.1° | 118.7° |
| C20 | C19 | C23 | 105.2° | 107.1° |
| C19 | C20 | C21 | 108.0° | 107.7° |
| C19 | C20 | H20 | 126.0° | 126.9° |
| C19 | C23 | N22 | 107.3° | 107.1° |
| C19 | C23 | C24 | 118.7° | 122.7° |
| C21 | C20 | H20 | 126.0° | 125.3° |
| C20 | C21 | N22 | 109.7° | 107.9° |
| C20 | C21 | H21 | 125.1° | 131.5° |
| N22 | C21 | H21 | 125.1° | 120.6° |
| C21 | N22 | C23 | 109.8° | 110.2° |
| C21 | N22 | HN22 | 125.1° | 125.0° |
| C23 | N22 | HN22 | 125.0° | 124.8° |
| N22 | C23 | C24 | 134.0° | 130.3° |
| C23 | C24 | H24 | 119.9° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 120.0° | 173.6° |
| N1 | C2 | N3 | C7 | 179.8° | 179.9° |
| N1 | C2 | N3 | C4 | 179.6° | 180.0° |
| N1 | C2 | C7 | C6 | 179.5° | 180.0° |
| N1 | C2 | C7 | N8 | 0.1° | 0.1° |
| HN11 | N1 | C2 | N3 | 149.4° | 104.9° |
| HN11 | N1 | C2 | C7 | 30.9° | 75.2° |
| HN12 | N1 | C2 | N3 | 90.6° | 68.9° |
| HN12 | N1 | C2 | C7 | 89.2° | 111.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | H4 | 180.0° | 179.9° |
| N3 | C2 | C7 | C6 | 0.2° | 0.0° |
| N3 | C2 | C7 | N8 | 179.9° | 179.9° |
| C7 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.0° |
| C2 | C7 | C6 | N8 | 179.7° | 179.9° |
| C2 | C7 | C6 | H6 | 179.7° | 179.9° |
| C2 | C7 | N8 | C9 | 174.5° | 179.9° |
| C2 | C7 | N8 | HN8 | 54.5° | 0.0° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N8 | 180.0° | 179.9° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
| C6 | C7 | N8 | C9 | 5.1° | 0.0° |
| C6 | C7 | N8 | HN8 | 125.1° | 179.9° |
| H6 | C6 | C7 | N8 | 0.0° | 0.2° |
| C7 | N8 | C9 | HN8 | 120.0° | 180.0° |
| C7 | N8 | C9 | C10 | 80.0° | 177.5° |
| C7 | N8 | C9 | H91 | 160.0° | 60.0° |
| C7 | N8 | C9 | H92 | 39.9° | 54.6° |
| N8 | C9 | C10 | H91 | 120.0° | 120.4° |
| N8 | C9 | C10 | H92 | 119.9° | 120.5° |
| N8 | C9 | H91 | H92 | 119.9° | 114.9° |
| N8 | C9 | C10 | C15 | 42.1° | 90.0° |
| N8 | C9 | C10 | C11 | 137.3° | 90.0° |
| HN8 | N8 | C9 | C10 | 40.0° | 2.4° |
| HN8 | N8 | C9 | H91 | 80.0° | 120.0° |
| HN8 | N8 | C9 | H92 | 159.9° | 125.4° |
| C10 | C9 | H91 | H92 | 119.9° | 121.9° |
| C9 | C10 | C15 | C11 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C11 | H11 | 0.4° | 0.0° |
| C9 | C10 | C15 | C14 | 179.7° | 180.0° |
| C9 | C10 | C15 | H15 | 0.3° | 0.0° |
| H91 | C9 | C10 | C15 | 77.9° | 30.4° |
| H91 | C9 | C10 | C11 | 102.7° | 149.6° |
| H92 | C9 | C10 | C15 | 162.0° | 149.4° |
| H92 | C9 | C10 | C11 | 17.4° | 30.5° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C15 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 1.5° | 0.1° |
| C10 | C15 | C14 | C16 | 179.5° | 180.0° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C15 | C14 | 0.9° | 0.0° |
| C11 | C10 | C15 | H15 | 179.1° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C11 | C12 | C13 | H13 | 179.2° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C16 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.1° |
| H12 | C12 | C13 | C14 | 179.2° | 179.9° |
| H12 | C12 | C13 | H13 | 0.8° | 0.1° |
| C13 | C14 | C16 | C15 | 177.9° | 179.9° |
| C13 | C14 | C15 | H15 | 178.5° | 180.0° |
| C13 | C14 | C16 | C24 | 144.1° | 150.0° |
| C13 | C14 | C16 | C17 | 33.2° | 30.0° |
| H13 | C13 | C14 | C16 | 0.6° | 0.0° |
| H13 | C13 | C14 | C15 | 178.5° | 179.9° |
| C16 | C14 | C15 | H15 | 0.6° | 0.0° |
| C14 | C16 | C24 | C17 | 177.4° | 180.0° |
| C14 | C16 | C17 | C18 | 178.9° | 180.0° |
| C14 | C16 | C17 | H17 | 1.1° | 0.1° |
| C14 | C16 | C24 | C23 | 179.0° | 180.0° |
| C14 | C16 | C24 | H24 | 1.0° | 0.0° |
| C15 | C14 | C16 | C24 | 33.8° | 30.0° |
| C15 | C14 | C16 | C17 | 148.9° | 150.0° |
| C24 | C16 | C17 | C18 | 1.6° | 0.0° |
| C24 | C16 | C17 | H17 | 178.4° | 179.9° |
| C16 | C24 | C23 | C19 | 0.5° | 0.0° |
| C16 | C24 | C23 | N22 | 178.7° | 180.0° |
| C16 | C24 | C23 | H24 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H18 | 179.6° | 179.9° |
| C17 | C16 | C24 | C23 | 1.6° | 0.0° |
| C17 | C16 | C24 | H24 | 178.4° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C17 | C18 | C19 | C23 | 0.7° | 0.0° |
| H17 | C17 | C18 | C19 | 179.6° | 179.9° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| C18 | C19 | C20 | C23 | 179.5° | 180.0° |
| C18 | C19 | C20 | C21 | 179.5° | 180.0° |
| C18 | C19 | C20 | H20 | 0.5° | 0.1° |
| C18 | C19 | C23 | N22 | 180.0° | 180.0° |
| C18 | C19 | C23 | C24 | 0.7° | 0.0° |
| H18 | C18 | C19 | C20 | 0.2° | 0.1° |
| H18 | C18 | C19 | C23 | 179.3° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | N22 | 0.4° | 0.0° |
| C19 | C20 | C21 | H21 | 179.6° | 179.9° |
| C20 | C19 | C23 | N22 | 0.4° | 0.0° |
| C20 | C19 | C23 | C24 | 179.7° | 180.0° |
| C23 | C19 | C20 | C21 | 0.0° | 0.0° |
| C23 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C23 | N22 | C21 | 0.6° | 0.0° |
| C19 | C23 | N22 | C24 | 179.2° | 180.0° |
| C19 | C23 | N22 | HN22 | 179.4° | 180.0° |
| C19 | C23 | C24 | H24 | 179.5° | 180.0° |
| C20 | C21 | N22 | H21 | 180.0° | 179.9° |
| C20 | C21 | N22 | C23 | 0.7° | 0.0° |
| C20 | C21 | N22 | HN22 | 179.3° | 180.0° |
| H20 | C20 | C21 | N22 | 179.6° | 179.9° |
| H20 | C20 | C21 | H21 | 0.4° | 0.1° |
| C21 | N22 | C23 | HN22 | 180.0° | 180.0° |
| C21 | N22 | C23 | C24 | 179.9° | 180.0° |
| H21 | C21 | N22 | C23 | 179.4° | 179.9° |
| H21 | C21 | N22 | HN22 | 0.7° | 0.1° |
| N22 | C23 | C24 | H24 | 1.3° | 0.0° |
| HN22 | N22 | C23 | C24 | 0.1° | 0.0° |
