N9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O | sing | 1.43Å | 1.42Å | |
| C | C1 | doub | 1.33Å | 1.34Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| O | C5 | sing | 1.36Å | 1.37Å | |
| C1 | C19 | sing | 1.49Å | 1.48Å | |
| C3 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.38Å | |
| C19 | C12 | sing | 1.41Å | 1.47Å | |
| C11 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.49Å | 1.47Å | |
| C7 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.38Å | |
| C18 | C17 | sing | 1.36Å | 1.45Å | |
| C9 | O2 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | doub | 1.37Å | 1.36Å | |
| O1 | C8 | sing | 1.43Å | 1.42Å | |
| C17 | O4 | doub | 1.22Å | 1.24Å | |
| C17 | C15 | sing | 1.39Å | 1.48Å | |
| C10 | O2 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.35Å | 1.41Å | |
| C15 | C14 | doub | 1.36Å | 1.36Å | |
| C15 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | C16 | sing | 1.43Å | 1.45Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O | C5 | 117.5° | 117.0° |
| O | C6 | H20 | 109.5° | 109.5° |
| O | C6 | H21 | 109.5° | 109.5° |
| O | C6 | H22 | 109.5° | 109.4° |
| C | C1 | C2 | 121.2° | 121.0° |
| C | C1 | C19 | 122.7° | 121.0° |
| C1 | C | H9 | 120.0° | 120.0° |
| C1 | C | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | 115.0° | 108.8° |
| C2 | C1 | C19 | 116.0° | 118.0° |
| C1 | C2 | H12 | 108.1° | 109.6° |
| C1 | C2 | H2 | 108.1° | 109.5° |
| C2 | C3 | C4 | 118.8° | 119.2° |
| C2 | C3 | C11 | 121.2° | 120.8° |
| C3 | C2 | H12 | 108.0° | 109.6° |
| C3 | C2 | H2 | 108.0° | 109.6° |
| C3 | C4 | C5 | 120.8° | 120.3° |
| C4 | C3 | C11 | 119.8° | 120.0° |
| C3 | C4 | H19 | 119.6° | 119.8° |
| C4 | C5 | O | 124.4° | 119.9° |
| C4 | C5 | C7 | 120.1° | 120.2° |
| C5 | C4 | H19 | 119.6° | 119.9° |
| O | C5 | C7 | 115.3° | 119.9° |
| C1 | C19 | C18 | 116.3° | 116.9° |
| C1 | C19 | C12 | 119.1° | 117.0° |
| C3 | C11 | C9 | 118.6° | 119.8° |
| C3 | C11 | C12 | 116.0° | 121.7° |
| C5 | C7 | C9 | 119.7° | 119.9° |
| C5 | C7 | O1 | 120.2° | 120.1° |
| C18 | C19 | C12 | 124.3° | 126.1° |
| C19 | C18 | C17 | 131.2° | 132.2° |
| C19 | C18 | H7 | 114.4° | 113.9° |
| C19 | C12 | C11 | 116.6° | 118.2° |
| C19 | C12 | C13 | 124.6° | 125.1° |
| C9 | C11 | C12 | 124.6° | 118.5° |
| C11 | C9 | C7 | 120.6° | 119.8° |
| C11 | C9 | O2 | 121.3° | 120.1° |
| C11 | C12 | C13 | 118.7° | 116.7° |
| C9 | C7 | O1 | 120.2° | 120.0° |
| C7 | C9 | O2 | 118.0° | 120.1° |
| C7 | O1 | C8 | 115.0° | 117.0° |
| C18 | C17 | O4 | 117.6° | 115.8° |
| C18 | C17 | C15 | 123.1° | 128.2° |
| C17 | C18 | H7 | 114.4° | 113.9° |
| C9 | O2 | C10 | 115.7° | 117.0° |
| C12 | C13 | C14 | 131.5° | 132.8° |
| C12 | C13 | H1 | 114.2° | 113.6° |
| O1 | C8 | H16 | 109.5° | 109.5° |
| O1 | C8 | H17 | 109.5° | 109.5° |
| O1 | C8 | H18 | 109.4° | 109.5° |
| O4 | C17 | C15 | 119.2° | 115.9° |
| C17 | C15 | C14 | 127.6° | 125.9° |
| C17 | C15 | O3 | 109.7° | 117.0° |
| O2 | C10 | H13 | 109.5° | 109.4° |
| O2 | C10 | H14 | 109.5° | 109.5° |
| O2 | C10 | H15 | 109.5° | 109.5° |
| C13 | C14 | C15 | 130.3° | 129.4° |
| C14 | C13 | H1 | 114.2° | 113.6° |
| C13 | C14 | H3 | 114.8° | 115.3° |
| C14 | C15 | O3 | 122.7° | 117.0° |
| C15 | C14 | H3 | 114.9° | 115.3° |
| C15 | O3 | C16 | 118.7° | 117.0° |
| O3 | C16 | H4 | 109.5° | 109.5° |
| O3 | C16 | H5 | 109.5° | 109.5° |
| O3 | C16 | H6 | 109.5° | 109.4° |
| H4 | C16 | H5 | 109.4° | 109.5° |
| H4 | C16 | H6 | 109.5° | 109.4° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H9 | C | H10 | 120.0° | 120.0° |
| H12 | C2 | H2 | 109.5° | 109.7° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H15 | 109.4° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H16 | C8 | H18 | 109.5° | 109.5° |
| H17 | C8 | H18 | 109.5° | 109.4° |
| H20 | C6 | H21 | 109.5° | 109.5° |
| H20 | C6 | H22 | 109.5° | 109.5° |
| H21 | C6 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | O | C5 | C4 | 28.4° | 0.0° |
| C6 | O | C5 | C7 | 146.6° | 180.0° |
| O | C6 | H20 | H21 | 120.0° | 120.0° |
| O | C6 | H20 | H22 | 120.0° | 119.9° |
| O | C6 | H21 | H22 | 120.0° | 120.0° |
| C | C1 | C2 | C19 | 176.4° | 180.0° |
| C | C1 | C2 | C3 | 145.1° | 134.0° |
| C | C1 | C19 | C18 | 8.4° | 34.3° |
| C | C1 | C19 | C12 | 164.9° | 145.3° |
| C1 | C | H9 | H10 | 180.0° | 179.9° |
| C | C1 | C2 | H12 | 24.3° | 14.2° |
| C | C1 | C2 | H2 | 94.1° | 106.2° |
| C1 | C2 | C3 | H12 | 120.8° | 119.8° |
| C1 | C2 | C3 | H2 | 120.8° | 119.8° |
| C1 | C2 | C3 | C4 | 159.6° | 151.3° |
| C1 | C2 | C3 | C11 | 16.1° | 28.9° |
| C2 | C1 | C19 | C18 | 175.3° | 145.7° |
| C2 | C1 | C19 | C12 | 11.4° | 34.7° |
| C2 | C1 | C | H9 | 176.1° | 179.9° |
| C2 | C1 | C | H10 | 3.9° | 0.0° |
| C1 | C2 | H12 | H2 | 117.5° | 120.3° |
| C2 | C3 | C4 | C11 | 175.8° | 179.7° |
| C2 | C3 | C4 | C5 | 174.4° | 179.1° |
| C3 | C2 | C1 | C19 | 31.2° | 46.0° |
| C2 | C3 | C11 | C9 | 169.2° | 178.6° |
| C2 | C3 | C11 | C12 | 19.8° | 0.7° |
| C3 | C2 | H12 | H2 | 117.4° | 120.4° |
| C2 | C3 | C4 | H19 | 5.6° | 0.8° |
| C3 | C4 | C5 | H19 | 180.0° | 180.0° |
| C3 | C4 | C5 | O | 171.5° | 179.9° |
| C3 | C4 | C5 | C7 | 3.3° | 0.1° |
| C4 | C3 | C11 | C9 | 6.5° | 1.1° |
| C4 | C3 | C11 | C12 | 164.6° | 179.6° |
| C4 | C3 | C2 | H12 | 38.8° | 31.5° |
| C4 | C3 | C2 | H2 | 79.6° | 88.9° |
| C4 | C5 | O | C7 | 175.0° | 180.0° |
| C5 | C4 | C3 | C11 | 1.4° | 0.6° |
| C4 | C5 | C7 | C9 | 2.8° | 0.3° |
| C4 | C5 | C7 | O1 | 177.8° | 179.7° |
| O | C5 | C7 | C9 | 172.4° | 179.7° |
| O | C5 | C7 | O1 | 7.0° | 0.3° |
| O | C5 | C4 | H19 | 8.5° | 0.1° |
| C5 | O | C6 | H20 | 180.0° | 180.0° |
| C5 | O | C6 | H21 | 60.0° | 60.0° |
| C5 | O | C6 | H22 | 60.0° | 60.1° |
| C1 | C19 | C18 | C12 | 172.9° | 179.5° |
| C1 | C19 | C12 | C11 | 24.7° | 3.3° |
| C1 | C19 | C18 | C17 | 150.6° | 178.1° |
| C1 | C19 | C12 | C13 | 158.6° | 174.9° |
| C1 | C19 | C18 | H7 | 29.4° | 1.7° |
| C19 | C1 | C | H9 | 0.0° | 0.1° |
| C19 | C1 | C | H10 | 180.0° | 180.0° |
| C19 | C1 | C2 | H12 | 152.1° | 165.8° |
| C19 | C1 | C2 | H2 | 89.6° | 73.8° |
| C3 | C11 | C12 | C19 | 40.6° | 13.8° |
| C3 | C11 | C9 | C12 | 170.3° | 179.3° |
| C3 | C11 | C9 | C7 | 7.0° | 0.9° |
| C3 | C11 | C9 | O2 | 169.0° | 179.1° |
| C3 | C11 | C12 | C13 | 142.6° | 167.9° |
| C11 | C3 | C2 | H12 | 136.9° | 148.7° |
| C11 | C3 | C4 | H19 | 178.6° | 179.4° |
| C11 | C3 | C2 | H2 | 104.7° | 90.8° |
| C5 | C7 | C9 | C11 | 2.4° | 0.2° |
| C5 | C7 | C9 | O1 | 179.4° | 180.0° |
| C5 | C7 | C9 | O2 | 173.7° | 179.8° |
| C5 | C7 | O1 | C8 | 82.5° | 82.9° |
| C7 | C5 | C4 | H19 | 176.7° | 179.9° |
| C18 | C19 | C12 | C11 | 148.0° | 177.1° |
| C19 | C18 | C17 | H7 | 180.0° | 179.8° |
| C18 | C19 | C12 | C13 | 28.7° | 4.7° |
| C19 | C18 | C17 | O4 | 166.0° | 177.0° |
| C19 | C18 | C17 | C15 | 16.5° | 2.9° |
| C19 | C12 | C11 | C9 | 148.9° | 166.9° |
| C19 | C12 | C11 | C13 | 176.8° | 178.4° |
| C12 | C19 | C18 | C17 | 36.5° | 1.4° |
| C19 | C12 | C13 | C14 | 5.7° | 3.0° |
| C19 | C12 | C13 | H1 | 174.3° | 177.0° |
| C12 | C19 | C18 | H7 | 143.5° | 178.7° |
| C11 | C9 | C7 | O2 | 176.1° | 180.0° |
| C11 | C9 | C7 | O1 | 177.0° | 179.8° |
| C9 | C11 | C12 | C13 | 27.9° | 11.4° |
| C11 | C9 | O2 | C10 | 94.0° | 93.2° |
| C12 | C11 | C9 | C7 | 163.2° | 179.8° |
| C12 | C11 | C9 | O2 | 20.8° | 0.2° |
| C11 | C12 | C13 | C14 | 170.8° | 178.8° |
| C11 | C12 | C13 | H1 | 9.2° | 1.3° |
| C9 | C7 | O1 | C8 | 96.9° | 97.2° |
| C7 | C9 | O2 | C10 | 82.2° | 86.8° |
| O1 | C7 | C9 | O2 | 6.9° | 0.2° |
| C7 | O1 | C8 | H16 | 180.0° | 64.9° |
| C7 | O1 | C8 | H17 | 60.0° | 55.1° |
| C7 | O1 | C8 | H18 | 60.0° | 175.1° |
| C18 | C17 | O4 | C15 | 177.7° | 179.9° |
| C18 | C17 | C15 | C14 | 4.9° | 2.5° |
| C18 | C17 | C15 | O3 | 174.8° | 177.4° |
| C9 | O2 | C10 | H13 | 180.0° | 174.5° |
| C9 | O2 | C10 | H14 | 60.0° | 54.5° |
| C9 | O2 | C10 | H15 | 60.0° | 65.5° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 5.0° | 0.7° |
| C12 | C13 | C14 | H3 | 175.0° | 179.3° |
| O1 | C8 | H16 | H17 | 120.0° | 120.0° |
| O1 | C8 | H16 | H18 | 120.0° | 120.0° |
| O1 | C8 | H17 | H18 | 120.0° | 120.0° |
| O4 | C17 | C15 | C14 | 172.6° | 177.4° |
| O4 | C17 | C15 | O3 | 7.7° | 2.7° |
| O4 | C17 | C18 | H7 | 14.0° | 3.2° |
| C17 | C15 | C14 | C13 | 3.2° | 0.7° |
| C17 | C15 | C14 | O3 | 179.6° | 179.9° |
| C17 | C15 | O3 | C16 | 175.2° | 179.9° |
| C17 | C15 | C14 | H3 | 176.8° | 179.3° |
| C15 | C17 | C18 | H7 | 163.5° | 177.0° |
| O2 | C10 | H13 | H14 | 120.0° | 120.0° |
| O2 | C10 | H13 | H15 | 120.0° | 120.0° |
| O2 | C10 | H14 | H15 | 120.0° | 120.1° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | O3 | 176.4° | 179.4° |
| C14 | C15 | O3 | C16 | 4.5° | 0.1° |
| C15 | C14 | C13 | H1 | 175.0° | 179.3° |
| O3 | C15 | C14 | H3 | 3.6° | 0.6° |
| C15 | O3 | C16 | H4 | 180.0° | 179.9° |
| C15 | O3 | C16 | H5 | 60.0° | 60.1° |
| C15 | O3 | C16 | H6 | 60.0° | 60.0° |
| O3 | C16 | H4 | H5 | 120.0° | 120.0° |
| O3 | C16 | H4 | H6 | 120.0° | 119.9° |
| O3 | C16 | H5 | H6 | 120.0° | 120.0° |
| H1 | C13 | C14 | H3 | 5.0° | 0.7° |
| H4 | C16 | H5 | H6 | 120.0° | 120.0° |
| H13 | C10 | H14 | H15 | 120.0° | 120.0° |
| H16 | C8 | H17 | H18 | 120.0° | 120.0° |
| H20 | C6 | H21 | H22 | 120.0° | 120.0° |
