7IP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.45Å | 1.49Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.49Å | 1.51Å | |
| C14 | C15 | sing | 1.54Å | 1.51Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C16 | N22 | sing | 1.34Å | 1.36Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | N21 | sing | 1.42Å | 1.33Å | |
| C20 | N22 | doub | 1.35Å | 1.36Å | Aromatic |
| N21 | H211 | sing | 1.00Å | 1.00Å | |
| N21 | H212 | sing | 1.00Å | 1.00Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H11A | 109.5° | 109.5° |
| O2 | C1 | H12A | 109.5° | 109.5° |
| O2 | C1 | H13 | 109.4° | 109.0° |
| C1 | O2 | C3 | 117.8° | 117.0° |
| H11A | C1 | H12A | 109.4° | 110.1° |
| H11A | C1 | H13 | 109.5° | 109.3° |
| H12A | C1 | H13 | 109.5° | 109.4° |
| O2 | C3 | C4 | 125.0° | 120.0° |
| O2 | C3 | C8 | 115.9° | 120.1° |
| C4 | C3 | C8 | 119.0° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.3° |
| C3 | C8 | C7 | 121.0° | 120.0° |
| C3 | C8 | H8 | 119.5° | 119.5° |
| C5 | C4 | H4 | 119.8° | 119.7° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | H6 | 119.6° | 119.1° |
| C7 | C6 | H6 | 119.7° | 120.9° |
| C6 | C7 | C8 | 118.5° | 120.0° |
| C6 | C7 | C9 | 120.3° | 120.0° |
| C8 | C7 | C9 | 121.2° | 120.0° |
| C7 | C8 | H8 | 119.5° | 120.5° |
| C7 | C9 | C23 | 121.0° | 120.0° |
| C7 | C9 | C10 | 120.4° | 120.0° |
| C23 | C9 | C10 | 118.6° | 120.0° |
| C9 | C23 | C13 | 120.9° | 120.0° |
| C9 | C23 | H23 | 119.6° | 120.3° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.8° |
| C11 | C10 | H10 | 119.6° | 119.1° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | H12 | 119.7° | 119.5° |
| C13 | C12 | H12 | 119.7° | 120.5° |
| C12 | C13 | C23 | 119.2° | 120.0° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| C23 | C13 | C14 | 120.7° | 120.1° |
| C13 | C23 | H23 | 119.5° | 119.6° |
| C13 | C14 | C15 | 112.8° | 114.0° |
| C13 | C14 | H141 | 108.4° | 109.1° |
| C13 | C14 | H142 | 107.6° | 110.8° |
| C15 | C14 | H141 | 108.4° | 108.2° |
| C15 | C14 | H142 | 107.6° | 109.6° |
| C14 | C15 | C16 | 111.5° | 113.2° |
| C14 | C15 | H151 | 108.8° | 109.6° |
| C14 | C15 | H152 | 108.4° | 110.1° |
| H141 | C14 | H142 | 112.1° | 104.8° |
| C16 | C15 | H151 | 108.8° | 108.2° |
| C16 | C15 | H152 | 108.3° | 109.8° |
| C15 | C16 | N22 | 118.5° | 116.0° |
| C15 | C16 | C17 | 121.9° | 118.7° |
| H151 | C15 | H152 | 111.1° | 105.6° |
| N22 | C16 | C17 | 119.7° | 125.3° |
| C16 | N22 | C20 | 121.4° | 115.7° |
| C16 | C17 | C18 | 119.8° | 117.3° |
| C16 | C17 | H17 | 120.1° | 122.3° |
| C18 | C17 | H17 | 120.1° | 120.4° |
| C17 | C18 | C19 | 119.7° | 119.8° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C19 | C18 | H18 | 120.1° | 120.1° |
| C18 | C19 | C20 | 120.0° | 117.9° |
| C18 | C19 | H19 | 120.0° | 120.3° |
| C20 | C19 | H19 | 120.0° | 121.9° |
| C19 | C20 | N21 | 121.4° | 117.2° |
| C19 | C20 | N22 | 119.5° | 124.1° |
| N21 | C20 | N22 | 119.1° | 118.7° |
| C20 | N21 | H211 | 109.5° | 118.8° |
| C20 | N21 | H212 | 109.4° | 118.8° |
| H211 | N21 | H212 | 109.5° | 122.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H11A | H12A | 120.0° | 120.5° |
| O2 | C1 | H11A | H13 | 120.0° | 119.3° |
| O2 | C1 | H12A | H13 | 120.0° | 119.4° |
| C1 | O2 | C3 | C4 | 3.6° | 180.0° |
| C1 | O2 | C3 | C8 | 174.8° | 0.1° |
| H11A | C1 | H12A | H13 | 120.0° | 120.2° |
| H11A | C1 | O2 | C3 | 140.1° | 75.0° |
| H12A | C1 | O2 | C3 | 20.1° | 45.9° |
| H13 | C1 | O2 | C3 | 99.9° | 165.5° |
| O2 | C3 | C4 | C8 | 178.3° | 179.9° |
| O2 | C3 | C4 | C5 | 178.8° | 179.9° |
| O2 | C3 | C4 | H4 | 1.3° | 0.1° |
| O2 | C3 | C8 | C7 | 178.7° | 179.9° |
| O2 | C3 | C8 | H8 | 1.3° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.3° | 0.0° |
| C4 | C3 | C8 | H8 | 179.7° | 180.0° |
| C8 | C3 | C4 | C5 | 0.4° | 0.0° |
| C8 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C8 | C7 | C6 | 0.3° | 0.0° |
| C3 | C8 | C7 | H8 | 180.0° | 180.0° |
| C3 | C8 | C7 | C9 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C5 | C6 | C7 | C9 | 179.3° | 180.0° |
| H5 | C5 | C6 | C7 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.7° | 179.9° |
| C6 | C7 | C9 | C23 | 158.0° | 150.0° |
| C6 | C7 | C9 | C10 | 20.3° | 30.0° |
| H6 | C6 | C7 | C8 | 179.4° | 180.0° |
| H6 | C6 | C7 | C9 | 0.8° | 0.0° |
| C8 | C7 | C9 | C23 | 21.9° | 30.0° |
| C8 | C7 | C9 | C10 | 159.8° | 150.0° |
| C9 | C7 | C8 | H8 | 0.4° | 0.0° |
| C7 | C9 | C23 | C10 | 178.4° | 180.0° |
| C7 | C9 | C10 | C11 | 179.3° | 180.0° |
| C7 | C9 | C10 | H10 | 0.7° | 0.0° |
| C7 | C9 | C23 | C13 | 179.4° | 180.0° |
| C7 | C9 | C23 | H23 | 0.6° | 0.0° |
| C23 | C9 | C10 | C11 | 0.9° | 0.0° |
| C23 | C9 | C10 | H10 | 179.1° | 180.0° |
| C9 | C23 | C13 | C12 | 0.4° | 0.0° |
| C9 | C23 | C13 | H23 | 180.0° | 180.0° |
| C9 | C23 | C13 | C14 | 178.5° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C9 | C23 | C13 | 1.0° | 0.0° |
| C10 | C9 | C23 | H23 | 179.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H12 | 179.4° | 179.9° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C23 | 0.5° | 0.0° |
| C11 | C12 | C13 | C14 | 179.4° | 180.0° |
| H11 | C11 | C12 | C13 | 179.4° | 179.9° |
| H11 | C11 | C12 | H12 | 0.6° | 0.0° |
| C12 | C13 | C23 | C14 | 178.9° | 179.9° |
| C12 | C13 | C14 | C15 | 71.8° | 90.1° |
| C12 | C13 | C14 | H141 | 48.2° | 148.9° |
| C12 | C13 | C14 | H142 | 169.6° | 34.1° |
| C12 | C13 | C23 | H23 | 179.6° | 180.0° |
| H12 | C12 | C13 | C23 | 179.5° | 179.9° |
| H12 | C12 | C13 | C14 | 0.6° | 0.1° |
| C23 | C13 | C14 | C15 | 109.3° | 90.0° |
| C23 | C13 | C14 | H141 | 130.7° | 31.0° |
| C23 | C13 | C14 | H142 | 9.3° | 145.9° |
| C13 | C14 | C15 | H141 | 120.0° | 121.5° |
| C13 | C14 | C15 | H142 | 118.6° | 124.8° |
| C13 | C14 | H141 | H142 | 118.6° | 118.6° |
| C13 | C14 | C15 | C16 | 75.1° | 60.9° |
| C13 | C14 | C15 | H151 | 44.9° | 60.0° |
| C13 | C14 | C15 | H152 | 165.8° | 175.8° |
| C14 | C13 | C23 | H23 | 1.5° | 0.0° |
| C15 | C14 | H141 | H142 | 118.6° | 116.8° |
| C14 | C15 | C16 | H151 | 120.0° | 121.6° |
| C14 | C15 | C16 | H152 | 119.2° | 123.5° |
| C14 | C15 | H151 | H152 | 119.2° | 118.6° |
| C14 | C15 | C16 | N22 | 60.7° | 90.0° |
| C14 | C15 | C16 | C17 | 118.2° | 90.0° |
| H141 | C14 | C15 | C16 | 164.9° | 60.7° |
| H141 | C14 | C15 | H151 | 75.1° | 178.4° |
| H141 | C14 | C15 | H152 | 45.8° | 62.7° |
| H142 | C14 | C15 | C16 | 43.5° | 174.4° |
| H142 | C14 | C15 | H151 | 163.5° | 64.7° |
| H142 | C14 | C15 | H152 | 75.7° | 51.0° |
| C16 | C15 | H151 | H152 | 119.2° | 117.6° |
| C15 | C16 | N22 | C17 | 178.9° | 180.0° |
| C15 | C16 | C17 | C18 | 179.3° | 180.0° |
| C15 | C16 | C17 | H17 | 0.7° | 0.0° |
| C15 | C16 | N22 | C20 | 178.9° | 180.0° |
| H151 | C15 | C16 | N22 | 179.3° | 31.6° |
| H151 | C15 | C16 | C17 | 1.8° | 148.4° |
| H152 | C15 | C16 | N22 | 58.5° | 146.5° |
| H152 | C15 | C16 | C17 | 122.6° | 33.5° |
| N22 | C16 | C17 | C18 | 0.5° | 0.0° |
| N22 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | N22 | C20 | C19 | 0.7° | 0.0° |
| C16 | N22 | C20 | N21 | 178.6° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| C17 | C16 | N22 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.1° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| H17 | C17 | C18 | C19 | 179.7° | 180.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 178.5° | 179.9° |
| C18 | C19 | C20 | N22 | 0.8° | 0.0° |
| H18 | C18 | C19 | C20 | 179.7° | 180.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| C19 | C20 | N21 | N22 | 179.3° | 180.0° |
| C19 | C20 | N21 | H211 | 71.0° | 104.4° |
| C19 | C20 | N21 | H212 | 169.0° | 81.9° |
| H19 | C19 | C20 | N21 | 1.5° | 0.0° |
| H19 | C19 | C20 | N22 | 179.2° | 180.0° |
| C20 | N21 | H211 | H212 | 120.0° | 173.5° |
| N22 | C20 | N21 | H211 | 109.7° | 75.6° |
| N22 | C20 | N21 | H212 | 10.3° | 98.1° |
