C9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O1 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| O1 | C13 | sing | 1.43Å | 1.42Å | |
| C13 | C6 | sing | 1.53Å | 1.54Å | |
| C15 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.38Å | 1.39Å | |
| C5 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.46Å | 1.41Å | Aromatic |
| N1 | C1 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.41Å | Aromatic |
| C2 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | N4 | doub | 1.32Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | N3 | sing | 1.34Å | 1.31Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C14 | C15 | 109.4° | 109.2° |
| C14 | O1 | C13 | 110.2° | 113.8° |
| O1 | C14 | H8 | 109.5° | 109.5° |
| O1 | C14 | H9 | 109.5° | 109.5° |
| C14 | C15 | N2 | 111.2° | 109.3° |
| C15 | C14 | H8 | 109.5° | 109.5° |
| C15 | C14 | H9 | 109.5° | 109.5° |
| C14 | C15 | H10 | 109.1° | 109.5° |
| C14 | C15 | H11 | 109.0° | 109.5° |
| O1 | C13 | C6 | 108.7° | 109.3° |
| O1 | C13 | H6 | 109.7° | 109.6° |
| O1 | C13 | H7 | 109.7° | 109.6° |
| C13 | C6 | N2 | 110.7° | 109.3° |
| C13 | C6 | C7 | 107.6° | 109.5° |
| C6 | C13 | H6 | 109.6° | 109.5° |
| C6 | C13 | H7 | 109.6° | 109.4° |
| C13 | C6 | H16 | 107.7° | 109.6° |
| C15 | N2 | C6 | 120.2° | 110.7° |
| C15 | N2 | C3 | 118.5° | 111.0° |
| N2 | C15 | H10 | 109.1° | 109.5° |
| N2 | C15 | H11 | 109.1° | 109.5° |
| C5 | C4 | C3 | 119.5° | 120.3° |
| C4 | C5 | N1 | 124.4° | 123.4° |
| C5 | C4 | H13 | 120.2° | 119.8° |
| C4 | C5 | H15 | 117.8° | 118.3° |
| C4 | C3 | N2 | 118.0° | 121.4° |
| C4 | C3 | C2 | 118.5° | 117.2° |
| C3 | C4 | H13 | 120.2° | 119.9° |
| C6 | N2 | C3 | 121.2° | 111.0° |
| N2 | C6 | C7 | 113.8° | 109.5° |
| N2 | C6 | H16 | 108.7° | 109.5° |
| N2 | C3 | C2 | 123.5° | 121.4° |
| C5 | N1 | C1 | 114.4° | 122.1° |
| N1 | C5 | H15 | 117.8° | 118.3° |
| C6 | C7 | C8 | 119.3° | 120.0° |
| C6 | C7 | C12 | 120.5° | 120.0° |
| C7 | C6 | H16 | 108.1° | 109.5° |
| C3 | C2 | C1 | 115.9° | 118.0° |
| C3 | C2 | C16 | 139.4° | 135.3° |
| N1 | C1 | C2 | 127.2° | 118.9° |
| N1 | C1 | N4 | 128.5° | 134.6° |
| C1 | C2 | C16 | 104.7° | 106.7° |
| C2 | C1 | N4 | 104.3° | 106.5° |
| C2 | C16 | N3 | 111.7° | 107.8° |
| C2 | C16 | H12 | 124.2° | 126.1° |
| C8 | C7 | C12 | 120.3° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | H1 | 119.7° | 120.0° |
| C7 | C12 | C11 | 119.1° | 120.0° |
| C7 | C12 | H5 | 120.5° | 120.0° |
| C1 | N4 | N3 | 113.5° | 109.1° |
| C8 | C9 | C10 | 119.0° | 120.0° |
| C9 | C8 | H1 | 119.7° | 120.0° |
| C8 | C9 | H2 | 120.5° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.0° |
| C12 | C11 | H4 | 119.8° | 120.0° |
| C11 | C12 | H5 | 120.4° | 120.0° |
| C16 | N3 | N4 | 105.7° | 109.9° |
| N3 | C16 | H12 | 124.2° | 126.0° |
| C16 | N3 | H14 | 127.1° | 125.1° |
| N4 | N3 | H14 | 127.1° | 125.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C10 | C9 | H2 | 120.5° | 120.0° |
| C9 | C10 | H3 | 119.7° | 120.0° |
| C11 | C10 | H3 | 119.7° | 120.0° |
| C10 | C11 | H4 | 119.7° | 120.0° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C14 | C15 | H8 | 120.0° | 119.9° |
| O1 | C14 | C15 | H9 | 120.0° | 119.9° |
| C14 | O1 | C13 | C6 | 68.5° | 58.7° |
| O1 | C14 | C15 | N2 | 48.5° | 56.9° |
| C14 | O1 | C13 | H6 | 171.7° | 61.2° |
| C14 | O1 | C13 | H7 | 51.4° | 178.6° |
| O1 | C14 | H8 | H9 | 120.0° | 120.2° |
| O1 | C14 | C15 | H10 | 168.8° | 176.7° |
| O1 | C14 | C15 | H11 | 71.7° | 63.1° |
| C15 | C14 | O1 | C13 | 67.8° | 58.7° |
| C14 | C15 | N2 | H10 | 120.3° | 119.9° |
| C14 | C15 | N2 | H11 | 120.2° | 120.0° |
| C14 | C15 | N2 | C6 | 35.7° | 58.6° |
| C14 | C15 | N2 | C3 | 147.6° | 177.6° |
| C15 | C14 | H8 | H9 | 120.0° | 120.1° |
| C14 | C15 | H10 | H11 | 119.2° | 120.1° |
| O1 | C13 | C6 | H6 | 119.9° | 120.0° |
| O1 | C13 | C6 | H7 | 119.9° | 120.0° |
| O1 | C13 | C6 | N2 | 50.0° | 56.8° |
| O1 | C13 | C6 | C7 | 74.9° | 63.1° |
| O1 | C13 | H6 | H7 | 120.4° | 120.2° |
| C13 | O1 | C14 | H8 | 52.2° | 178.6° |
| C13 | O1 | C14 | H9 | 172.2° | 61.2° |
| O1 | C13 | C6 | H16 | 168.8° | 176.8° |
| C13 | C6 | N2 | C15 | 36.4° | 58.6° |
| C13 | C6 | N2 | C7 | 121.3° | 119.9° |
| C13 | C6 | N2 | H16 | 118.2° | 120.0° |
| C13 | C6 | N2 | C3 | 146.9° | 177.6° |
| C13 | C6 | C7 | H16 | 116.1° | 120.2° |
| C13 | C6 | C7 | C8 | 67.3° | 49.7° |
| C13 | C6 | C7 | C12 | 112.7° | 129.9° |
| C6 | C13 | H6 | H7 | 120.3° | 120.0° |
| C15 | N2 | C3 | C4 | 22.3° | 53.4° |
| C15 | N2 | C6 | C3 | 176.6° | 123.8° |
| C15 | N2 | C6 | C7 | 84.9° | 61.4° |
| C15 | N2 | C3 | C2 | 158.6° | 126.6° |
| N2 | C15 | C14 | H8 | 71.5° | 176.8° |
| N2 | C15 | C14 | H9 | 168.5° | 63.0° |
| N2 | C15 | H10 | H11 | 119.2° | 120.1° |
| C15 | N2 | C6 | H16 | 154.6° | 178.6° |
| C5 | C4 | C3 | H13 | 180.0° | 180.0° |
| C5 | C4 | C3 | N2 | 179.2° | 179.9° |
| C4 | C5 | N1 | H15 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | N1 | C1 | 0.5° | 0.3° |
| C4 | C3 | N2 | C6 | 161.0° | 70.2° |
| C4 | C3 | N2 | C2 | 179.1° | 180.0° |
| C3 | C4 | C5 | N1 | 0.3° | 0.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | C16 | 179.9° | 179.9° |
| C3 | C4 | C5 | H15 | 179.7° | 179.9° |
| N2 | C6 | C7 | H16 | 120.9° | 120.0° |
| C6 | N2 | C3 | C2 | 18.1° | 109.8° |
| N2 | C6 | C7 | C8 | 169.6° | 70.0° |
| N2 | C6 | C7 | C12 | 10.4° | 110.3° |
| N2 | C6 | C13 | H6 | 169.9° | 63.2° |
| N2 | C6 | C13 | H7 | 69.9° | 176.8° |
| C6 | N2 | C15 | H10 | 156.0° | 178.5° |
| C6 | N2 | C15 | H11 | 84.5° | 61.4° |
| C3 | N2 | C6 | C7 | 91.7° | 62.4° |
| N2 | C3 | C2 | C1 | 179.3° | 180.0° |
| N2 | C3 | C2 | C16 | 0.8° | 0.1° |
| C3 | N2 | C15 | H10 | 27.3° | 57.7° |
| C3 | N2 | C15 | H11 | 92.2° | 62.4° |
| N2 | C3 | C4 | H13 | 0.8° | 0.1° |
| C3 | N2 | C6 | H16 | 28.8° | 57.6° |
| C5 | N1 | C1 | C2 | 0.7° | 0.3° |
| C5 | N1 | C1 | N4 | 179.6° | 180.0° |
| N1 | C5 | C4 | H13 | 179.7° | 180.0° |
| C6 | C7 | C8 | C12 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 179.9° | 179.7° |
| C6 | C7 | C12 | C11 | 180.0° | 179.7° |
| C6 | C7 | C8 | H1 | 0.1° | 0.4° |
| C6 | C7 | C12 | H5 | 0.0° | 0.3° |
| C7 | C6 | C13 | H6 | 45.0° | 177.0° |
| C7 | C6 | C13 | H7 | 165.2° | 57.0° |
| C3 | C2 | C1 | N1 | 0.5° | 0.2° |
| C3 | C2 | C1 | C16 | 179.9° | 179.9° |
| C3 | C2 | C1 | N4 | 179.7° | 179.9° |
| C3 | C2 | C16 | N3 | 179.7° | 180.0° |
| C3 | C2 | C16 | H12 | 0.3° | 0.1° |
| C2 | C3 | C4 | H13 | 179.9° | 179.9° |
| N1 | C1 | C2 | N4 | 179.8° | 179.8° |
| N1 | C1 | C2 | C16 | 179.6° | 179.7° |
| N1 | C1 | N4 | N3 | 179.6° | 179.7° |
| C1 | N1 | C5 | H15 | 179.4° | 179.8° |
| C1 | C2 | C16 | N3 | 0.2° | 0.0° |
| C2 | C1 | N4 | N3 | 0.1° | 0.0° |
| C1 | C2 | C16 | H12 | 179.8° | 179.9° |
| C16 | C2 | C1 | N4 | 0.2° | 0.0° |
| C2 | C16 | N3 | H12 | 180.0° | 179.9° |
| C2 | C16 | N3 | N4 | 0.2° | 0.1° |
| C2 | C16 | N3 | H14 | 179.8° | 180.0° |
| C7 | C8 | C9 | H1 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H2 | 179.9° | 179.9° |
| C8 | C7 | C12 | H5 | 179.9° | 180.0° |
| C8 | C7 | C6 | H16 | 48.7° | 169.9° |
| C12 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C12 | C11 | H5 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C7 | C8 | H1 | 179.9° | 180.0° |
| C7 | C12 | C11 | H4 | 179.9° | 180.0° |
| C12 | C7 | C6 | H16 | 131.2° | 9.7° |
| C1 | N4 | N3 | C16 | 0.0° | 0.0° |
| C1 | N4 | N3 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | NaN° |
| C8 | C9 | C10 | H3 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | H3 | 179.8° | 180.0° |
| C16 | N3 | N4 | H14 | 180.0° | 179.9° |
| N4 | N3 | C16 | H12 | 179.9° | 180.0° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | H1 | 179.9° | 180.0° |
| C9 | C10 | C11 | H4 | 179.8° | 180.0° |
| C11 | C10 | C9 | H2 | 179.9° | 180.0° |
| C10 | C11 | C12 | H5 | 179.9° | 180.0° |
| H1 | C8 | C9 | H2 | 0.0° | 0.0° |
| H2 | C9 | C10 | H3 | 0.1° | 0.0° |
| H3 | C10 | C11 | H4 | 0.2° | 0.0° |
| H4 | C11 | C12 | H5 | 0.1° | 0.0° |
| H6 | C13 | C6 | H16 | 71.3° | 56.8° |
| H7 | C13 | C6 | H16 | 48.9° | 63.2° |
| H8 | C14 | C15 | H10 | 48.8° | 63.3° |
| H8 | C14 | C15 | H11 | 168.3° | 56.8° |
| H9 | C14 | C15 | H10 | 71.2° | 56.8° |
| H9 | C14 | C15 | H11 | 48.2° | 176.9° |
| H12 | C16 | N3 | H14 | 0.1° | 0.1° |
| H13 | C4 | C5 | H15 | 0.3° | 0.0° |
