9IP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| 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 | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.35Å | 1.33Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| N5 | C6 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 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 | 1.40Å | 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 | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.49Å | 1.51Å | |
| C14 | N15 | sing | 1.44Å | 1.46Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| N15 | C16 | sing | 1.39Å | 1.43Å | |
| N15 | HN15 | sing | 1.02Å | 1.00Å | |
| C16 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | N20 | sing | 1.35Å | 1.34Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| N20 | C21 | doub | 1.35Å | 1.37Å | Aromatic |
| C21 | N22 | sing | 1.42Å | 1.34Å | |
| N22 | H221 | sing | 1.00Å | 1.00Å | |
| N22 | H222 | 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° | 109.6° |
| O2 | C1 | H13 | 109.5° | 109.0° |
| C1 | O2 | C3 | 117.6° | 117.3° |
| H11A | C1 | H12A | 109.5° | 110.1° |
| H11A | C1 | H13 | 109.4° | 109.3° |
| H12A | C1 | H13 | 109.5° | 109.4° |
| O2 | C3 | C4 | 124.2° | 121.0° |
| O2 | C3 | C8 | 117.6° | 121.0° |
| C4 | C3 | C8 | 118.1° | 117.9° |
| C3 | C4 | N5 | 123.8° | 124.0° |
| C3 | C4 | H4 | 118.1° | 121.1° |
| C3 | C8 | C7 | 119.5° | 119.6° |
| C3 | C8 | H8 | 120.3° | 119.7° |
| N5 | C4 | H4 | 118.1° | 114.8° |
| C4 | N5 | C6 | 116.9° | 116.4° |
| N5 | C6 | C7 | 124.2° | 123.9° |
| N5 | C6 | H6 | 117.8° | 114.4° |
| C7 | C6 | H6 | 117.9° | 121.7° |
| C6 | C7 | C8 | 117.4° | 118.1° |
| C6 | C7 | C9 | 120.8° | 120.9° |
| C8 | C7 | C9 | 121.7° | 121.0° |
| C7 | C8 | H8 | 120.3° | 120.7° |
| C7 | C9 | C23 | 121.2° | 120.0° |
| C7 | C9 | C10 | 120.0° | 120.0° |
| C23 | C9 | C10 | 118.6° | 120.0° |
| C9 | C23 | C13 | 121.0° | 120.0° |
| C9 | C23 | H23 | 119.5° | 120.3° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.8° |
| C11 | C10 | H10 | 119.7° | 119.1° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C11 | C12 | H12 | 119.7° | 119.5° |
| C13 | C12 | H12 | 119.7° | 120.5° |
| C12 | C13 | C23 | 118.7° | 120.0° |
| C12 | C13 | C14 | 119.6° | 119.9° |
| C23 | C13 | C14 | 121.7° | 120.1° |
| C13 | C23 | H23 | 119.5° | 119.6° |
| C13 | C14 | N15 | 114.9° | 112.4° |
| C13 | C14 | H141 | 107.7° | 111.2° |
| C13 | C14 | H142 | 106.4° | 111.5° |
| N15 | C14 | H141 | 107.7° | 107.5° |
| N15 | C14 | H142 | 106.5° | 107.3° |
| C14 | N15 | C16 | 124.9° | 123.8° |
| C14 | N15 | HN15 | 104.6° | 118.2° |
| H141 | C14 | H142 | 113.9° | 106.7° |
| C16 | N15 | HN15 | 104.6° | 118.0° |
| N15 | C16 | C21 | 120.1° | 123.0° |
| N15 | C16 | C17 | 121.5° | 120.5° |
| C21 | C16 | C17 | 118.4° | 116.5° |
| C16 | C21 | N20 | 119.6° | 124.8° |
| C16 | C21 | N22 | 122.6° | 117.6° |
| C16 | C17 | C18 | 120.1° | 120.5° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C18 | C17 | H17 | 120.0° | 119.5° |
| C17 | C18 | C19 | 119.8° | 117.9° |
| C17 | C18 | H18 | 120.1° | 121.1° |
| C19 | C18 | H18 | 120.1° | 121.0° |
| C18 | C19 | N20 | 121.2° | 124.1° |
| C18 | C19 | H19 | 119.4° | 120.8° |
| N20 | C19 | H19 | 119.4° | 115.2° |
| C19 | N20 | C21 | 120.9° | 116.3° |
| N20 | C21 | N22 | 117.8° | 117.6° |
| C21 | N22 | H221 | 109.5° | 118.9° |
| C21 | N22 | H222 | 109.5° | 118.8° |
| H221 | N22 | H222 | 109.4° | 122.1° |
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° | 119.4° |
| O2 | C1 | H12A | H13 | 120.0° | 119.4° |
| C1 | O2 | C3 | C4 | 14.5° | 0.2° |
| C1 | O2 | C3 | C8 | 162.8° | 179.9° |
| H11A | C1 | H12A | H13 | 120.0° | 120.1° |
| H11A | C1 | O2 | C3 | 137.8° | 121.0° |
| H12A | C1 | O2 | C3 | 17.8° | 118.2° |
| H13 | C1 | O2 | C3 | 102.2° | 1.5° |
| O2 | C3 | C4 | C8 | 177.3° | 179.9° |
| O2 | C3 | C4 | N5 | 179.2° | 179.8° |
| O2 | C3 | C4 | H4 | 0.7° | 0.0° |
| O2 | C3 | C8 | C7 | 179.4° | 179.8° |
| O2 | C3 | C8 | H8 | 0.6° | 0.1° |
| C3 | C4 | N5 | H4 | 180.0° | 179.8° |
| C3 | C4 | N5 | C6 | 1.7° | 0.0° |
| C4 | C3 | C8 | C7 | 1.9° | 0.1° |
| C4 | C3 | C8 | H8 | 178.1° | 180.0° |
| C8 | C3 | C4 | N5 | 1.9° | 0.1° |
| C8 | C3 | C4 | H4 | 178.1° | 179.9° |
| C3 | C8 | C7 | C6 | 1.8° | 0.1° |
| C3 | C8 | C7 | H8 | 180.0° | 179.9° |
| C3 | C8 | C7 | C9 | 178.6° | 179.9° |
| C4 | N5 | C6 | C7 | 1.6° | 0.0° |
| C4 | N5 | C6 | H6 | 178.4° | 179.9° |
| H4 | C4 | N5 | C6 | 178.3° | 179.8° |
| N5 | C6 | C7 | H6 | 180.0° | 179.9° |
| N5 | C6 | C7 | C8 | 1.7° | 0.0° |
| N5 | C6 | C7 | C9 | 178.5° | 179.9° |
| C6 | C7 | C8 | C9 | 176.8° | 179.9° |
| C6 | C7 | C8 | H8 | 178.2° | 180.0° |
| C6 | C7 | C9 | C23 | 142.3° | 149.9° |
| C6 | C7 | C9 | C10 | 32.8° | 30.1° |
| H6 | C6 | C7 | C8 | 178.3° | 179.9° |
| H6 | C6 | C7 | C9 | 1.5° | 0.0° |
| C8 | C7 | C9 | C23 | 34.3° | 30.1° |
| C8 | C7 | C9 | C10 | 150.6° | 150.0° |
| C9 | C7 | C8 | H8 | 1.4° | 0.0° |
| C7 | C9 | C23 | C10 | 175.2° | 180.0° |
| C7 | C9 | C10 | C11 | 177.2° | 180.0° |
| C7 | C9 | C10 | H10 | 2.8° | 0.0° |
| C7 | C9 | C23 | C13 | 177.0° | 180.0° |
| C7 | C9 | C23 | H23 | 3.0° | 0.0° |
| C23 | C9 | C10 | C11 | 1.9° | 0.0° |
| C23 | C9 | C10 | H10 | 178.0° | 180.0° |
| C9 | C23 | C13 | C12 | 0.7° | 0.0° |
| C9 | C23 | C13 | H23 | 180.0° | 180.0° |
| C9 | C23 | C13 | C14 | 179.3° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C9 | C10 | C11 | H11 | 179.1° | 179.9° |
| C10 | C9 | C23 | C13 | 1.8° | 0.0° |
| C10 | C9 | C23 | H23 | 178.2° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H12 | 179.7° | 179.9° |
| H10 | C10 | C11 | C12 | 179.1° | 180.0° |
| H10 | C10 | C11 | H11 | 1.0° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C23 | 0.4° | 0.0° |
| C11 | C12 | C13 | C14 | 179.6° | 180.0° |
| H11 | C11 | C12 | C13 | 179.7° | 179.9° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| C12 | C13 | C23 | C14 | 180.0° | 179.9° |
| C12 | C13 | C14 | N15 | 173.5° | 90.0° |
| C12 | C13 | C14 | H141 | 66.5° | 30.5° |
| C12 | C13 | C14 | H142 | 55.9° | 149.5° |
| C12 | C13 | C23 | H23 | 179.3° | 180.0° |
| H12 | C12 | C13 | C23 | 179.6° | 179.9° |
| H12 | C12 | C13 | C14 | 0.4° | 0.1° |
| C23 | C13 | C14 | N15 | 6.5° | 89.9° |
| C23 | C13 | C14 | H141 | 113.5° | 149.5° |
| C23 | C13 | C14 | H142 | 124.1° | 30.6° |
| C13 | C14 | N15 | H141 | 120.0° | 122.6° |
| C13 | C14 | N15 | H142 | 117.5° | 122.9° |
| C13 | C14 | H141 | H142 | 117.8° | 121.7° |
| C13 | C14 | N15 | C16 | 76.5° | 177.5° |
| C13 | C14 | N15 | HN15 | 43.5° | 2.5° |
| C14 | C13 | C23 | H23 | 0.6° | 0.0° |
| N15 | C14 | H141 | H142 | 117.8° | 114.9° |
| C14 | N15 | C16 | HN15 | 120.0° | 180.0° |
| C14 | N15 | C16 | C21 | 178.9° | 179.9° |
| C14 | N15 | C16 | C17 | 1.9° | 0.1° |
| H141 | C14 | N15 | C16 | 163.5° | 59.9° |
| H141 | C14 | N15 | HN15 | 76.5° | 120.1° |
| H142 | C14 | N15 | C16 | 41.0° | 54.6° |
| H142 | C14 | N15 | HN15 | 161.0° | 125.4° |
| N15 | C16 | C21 | C17 | 179.2° | 179.9° |
| N15 | C16 | C17 | C18 | 178.8° | 179.8° |
| N15 | C16 | C17 | H17 | 1.2° | 0.1° |
| N15 | C16 | C21 | N20 | 179.8° | 179.9° |
| N15 | C16 | C21 | N22 | 1.7° | 0.1° |
| HN15 | N15 | C16 | C21 | 61.1° | 0.1° |
| HN15 | N15 | C16 | C17 | 118.1° | 179.9° |
| C21 | C16 | C17 | C18 | 0.4° | 0.1° |
| C21 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C21 | N20 | C19 | 0.8° | 0.0° |
| C16 | C21 | N20 | N22 | 178.6° | 180.0° |
| C16 | C21 | N22 | H221 | 39.0° | 122.9° |
| C16 | C21 | N22 | H222 | 81.0° | 63.4° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.3° | 0.1° |
| C16 | C17 | C18 | H18 | 178.7° | 180.0° |
| C17 | C16 | C21 | N20 | 0.6° | 0.0° |
| C17 | C16 | C21 | N22 | 179.1° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 1.2° | 0.1° |
| C17 | C18 | C19 | H19 | 178.8° | 180.0° |
| H17 | C17 | C18 | C19 | 178.7° | 179.9° |
| H17 | C17 | C18 | H18 | 1.3° | 0.0° |
| C18 | C19 | N20 | H19 | 180.0° | 179.9° |
| C18 | C19 | N20 | C21 | 0.1° | 0.1° |
| H18 | C18 | C19 | N20 | 178.8° | 180.0° |
| H18 | C18 | C19 | H19 | 1.2° | 0.1° |
| C19 | N20 | C21 | N22 | 179.4° | 180.0° |
| H19 | C19 | N20 | C21 | 179.9° | 180.0° |
| N20 | C21 | N22 | H221 | 139.5° | 57.0° |
| N20 | C21 | N22 | H222 | 100.5° | 116.6° |
| C21 | N22 | H221 | H222 | 120.0° | 173.5° |
