Q9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C | C16 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N | sing | 1.49Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| C15 | N3 | sing | 1.49Å | 1.45Å | |
| N | C3 | sing | 1.37Å | 1.34Å | |
| N3 | C14 | sing | 1.41Å | 1.36Å | |
| O | C3 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.48Å | 1.50Å | |
| C14 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C17 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
| C17 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | N1 | doub | 1.31Å | 1.36Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C16 | 115.3° | 109.9° |
| C | C1 | C2 | 114.4° | 109.8° |
| C | C1 | H14 | 108.2° | 109.4° |
| C | C1 | H15 | 108.2° | 109.4° |
| C1 | C | H18 | 108.0° | 109.4° |
| C1 | C | H19 | 108.0° | 109.4° |
| C | C16 | C15 | 108.6° | 109.5° |
| C | C16 | H16 | 109.7° | 109.5° |
| C | C16 | H17 | 109.7° | 109.4° |
| C16 | C | H18 | 108.0° | 109.4° |
| C16 | C | H19 | 108.0° | 109.4° |
| C1 | C2 | N | 112.4° | 108.2° |
| C1 | C2 | H12 | 108.7° | 109.8° |
| C1 | C2 | H13 | 108.7° | 109.8° |
| C2 | C1 | H14 | 108.2° | 109.4° |
| C2 | C1 | H15 | 108.2° | 109.4° |
| C2 | N | C3 | 123.6° | 114.2° |
| C2 | N | H11 | 118.2° | 122.9° |
| N | C2 | H12 | 108.7° | 109.7° |
| N | C2 | H13 | 108.7° | 109.7° |
| C16 | C15 | N3 | 117.3° | 109.1° |
| C16 | C15 | H9 | 107.5° | 109.5° |
| C16 | C15 | H10 | 107.5° | 109.6° |
| C15 | C16 | H16 | 109.7° | 109.4° |
| C15 | C16 | H17 | 109.7° | 109.5° |
| C15 | N3 | C14 | 128.7° | 113.5° |
| C15 | N3 | H7 | 104.5° | 123.2° |
| N3 | C15 | H9 | 107.5° | 109.5° |
| N3 | C15 | H10 | 107.5° | 109.5° |
| N | C3 | O | 122.2° | 120.5° |
| N | C3 | C4 | 116.9° | 119.0° |
| C3 | N | H11 | 118.2° | 122.9° |
| N3 | C14 | N4 | 117.5° | 120.7° |
| N3 | C14 | C13 | 119.2° | 118.7° |
| C14 | N3 | H7 | 104.5° | 123.3° |
| O | C3 | C4 | 120.8° | 120.5° |
| C3 | C4 | C9 | 120.5° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| N4 | C14 | C13 | 123.2° | 120.6° |
| C14 | N4 | C17 | 116.5° | 120.7° |
| C14 | C13 | C12 | 119.7° | 119.0° |
| C14 | C13 | H8 | 120.1° | 120.5° |
| C9 | C4 | C5 | 119.3° | 119.9° |
| C4 | C9 | C8 | 120.6° | 119.7° |
| C4 | C9 | H4 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H1 | 119.9° | 120.0° |
| N4 | C17 | C10 | 131.6° | 133.2° |
| N4 | C17 | N2 | 122.6° | 120.1° |
| C9 | C8 | C10 | 120.1° | 120.0° |
| C9 | C8 | C7 | 119.2° | 119.8° |
| C8 | C9 | H4 | 119.6° | 120.2° |
| C5 | C6 | C7 | 120.1° | 120.4° |
| C6 | C5 | H1 | 119.8° | 120.0° |
| C5 | C6 | H2 | 119.9° | 119.8° |
| C13 | C12 | N2 | 117.1° | 119.2° |
| C13 | C12 | H6 | 121.5° | 120.4° |
| C12 | C13 | H8 | 120.2° | 120.5° |
| C10 | C17 | N2 | 105.6° | 106.8° |
| C17 | C10 | C8 | 128.0° | 127.2° |
| C17 | C10 | C11 | 104.4° | 107.2° |
| C17 | N2 | C12 | 120.7° | 120.3° |
| C17 | N2 | N1 | 113.9° | 107.9° |
| C10 | C8 | C7 | 120.7° | 120.3° |
| C8 | C10 | C11 | 127.6° | 125.6° |
| C8 | C7 | C6 | 120.4° | 120.2° |
| C8 | C7 | H3 | 119.8° | 119.9° |
| C7 | C6 | H2 | 119.9° | 119.9° |
| C6 | C7 | H3 | 119.8° | 119.9° |
| C12 | N2 | N1 | 125.3° | 131.8° |
| N2 | C12 | H6 | 121.5° | 120.3° |
| C10 | C11 | N1 | 113.5° | 108.7° |
| C10 | C11 | H5 | 123.3° | 125.7° |
| N2 | N1 | C11 | 102.6° | 109.3° |
| N1 | C11 | H5 | 123.2° | 125.6° |
| H9 | C15 | H10 | 109.5° | 109.6° |
| H12 | C2 | H13 | 109.5° | 109.7° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C16 | H18 | 120.8° | 120.1° |
| C1 | C | C16 | H19 | 120.9° | 120.1° |
| C | C1 | C2 | H14 | 120.7° | 120.1° |
| C | C1 | C2 | H15 | 120.7° | 120.1° |
| C | C1 | C2 | N | 59.0° | 30.4° |
| C1 | C | C16 | C15 | 156.7° | 153.6° |
| C | C1 | C2 | H12 | 179.4° | 150.1° |
| C | C1 | C2 | H13 | 61.5° | 89.3° |
| C | C1 | H14 | H15 | 117.7° | 119.8° |
| C1 | C | C16 | H16 | 83.4° | 33.6° |
| C1 | C | C16 | H17 | 36.9° | 86.4° |
| C1 | C | H18 | H19 | 117.3° | 119.8° |
| C16 | C | C1 | C2 | 103.3° | 98.8° |
| C | C16 | C15 | H16 | 119.8° | 120.0° |
| C | C16 | C15 | H17 | 119.9° | 120.0° |
| C | C16 | C15 | N3 | 178.2° | 163.8° |
| C | C16 | C15 | H9 | 57.0° | 43.9° |
| C | C16 | C15 | H10 | 60.7° | 76.3° |
| C16 | C | C1 | H14 | 17.4° | 21.3° |
| C16 | C | C1 | H15 | 136.0° | 141.1° |
| C | C16 | H16 | H17 | 120.4° | 120.0° |
| C16 | C | H18 | H19 | 117.3° | 119.8° |
| C1 | C2 | N | H12 | 120.4° | 119.7° |
| C1 | C2 | N | H13 | 120.5° | 119.8° |
| C1 | C2 | N | C3 | 151.7° | 151.5° |
| C1 | C2 | N | H11 | 28.3° | 28.5° |
| C1 | C2 | H12 | H13 | 118.6° | 120.7° |
| C2 | C1 | H14 | H15 | 117.7° | 119.9° |
| C2 | C1 | C | H18 | 17.5° | 141.0° |
| C2 | C1 | C | H19 | 135.8° | 21.3° |
| C2 | N | C3 | H11 | 180.0° | 180.0° |
| C2 | N | C3 | O | 3.2° | 18.6° |
| C2 | N | C3 | C4 | 178.9° | 161.3° |
| N | C2 | H12 | H13 | 118.6° | 120.5° |
| N | C2 | C1 | H14 | 61.8° | 89.7° |
| N | C2 | C1 | H15 | 179.7° | 150.5° |
| C16 | C15 | N3 | H9 | 121.1° | 119.8° |
| C16 | C15 | N3 | H10 | 121.1° | 120.0° |
| C16 | C15 | N3 | C14 | 78.3° | 94.1° |
| C16 | C15 | N3 | H7 | 159.1° | 85.9° |
| C16 | C15 | H9 | H10 | 116.4° | 120.2° |
| C15 | C16 | H16 | H17 | 120.4° | 120.0° |
| C15 | C16 | C | H18 | 35.9° | 33.5° |
| C15 | C16 | C | H19 | 82.4° | 86.4° |
| C15 | N3 | C14 | H7 | 122.5° | 180.0° |
| C15 | N3 | C14 | N4 | 7.4° | 42.3° |
| C15 | N3 | C14 | C13 | 168.8° | 136.2° |
| N3 | C15 | H9 | H10 | 116.4° | 120.2° |
| N3 | C15 | C16 | H16 | 62.0° | 76.3° |
| N3 | C15 | C16 | H17 | 58.3° | 43.8° |
| N | C3 | O | C4 | 175.6° | 179.9° |
| N | C3 | C4 | C9 | 14.6° | 8.2° |
| N | C3 | C4 | C5 | 163.7° | 171.5° |
| C3 | N | C2 | H12 | 31.3° | 88.8° |
| C3 | N | C2 | H13 | 87.8° | 31.7° |
| N3 | C14 | N4 | C13 | 176.0° | 178.5° |
| N3 | C14 | N4 | C17 | 171.3° | 179.0° |
| N3 | C14 | C13 | C12 | 170.3° | 178.6° |
| N3 | C14 | C13 | H8 | 9.7° | 1.4° |
| C14 | N3 | C15 | H9 | 42.8° | 25.7° |
| C14 | N3 | C15 | H10 | 160.5° | 145.9° |
| O | C3 | C4 | C9 | 169.6° | 171.7° |
| O | C3 | C4 | C5 | 12.1° | 8.6° |
| O | C3 | N | H11 | 176.8° | 161.4° |
| C3 | C4 | C9 | C5 | 178.3° | 179.7° |
| C3 | C4 | C9 | C8 | 177.1° | 179.8° |
| C3 | C4 | C5 | C6 | 176.3° | 179.5° |
| C3 | C4 | C5 | H1 | 3.7° | 0.5° |
| C3 | C4 | C9 | H4 | 2.9° | 0.2° |
| C4 | C3 | N | H11 | 1.1° | 18.7° |
| N4 | C14 | C13 | C12 | 5.7° | 0.1° |
| C14 | N4 | C17 | C10 | 172.4° | 175.3° |
| C14 | N4 | C17 | N2 | 0.6° | 3.9° |
| N4 | C14 | N3 | H7 | 129.9° | 137.7° |
| N4 | C14 | C13 | H8 | 174.3° | 179.9° |
| C13 | C14 | N4 | C17 | 4.8° | 2.5° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | N2 | 2.2° | 1.0° |
| C14 | C13 | C12 | H6 | 177.8° | 179.0° |
| C13 | C14 | N3 | H7 | 46.3° | 43.8° |
| C4 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 2.1° | 0.2° |
| C4 | C9 | C8 | C10 | 178.4° | 179.8° |
| C4 | C9 | C8 | C7 | 0.3° | 0.3° |
| C9 | C4 | C5 | H1 | 177.9° | 179.8° |
| C5 | C4 | C9 | C8 | 1.3° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.3° | 0.3° |
| C4 | C5 | C6 | H2 | 178.7° | 179.8° |
| C5 | C4 | C9 | H4 | 178.7° | 179.9° |
| N4 | C17 | C10 | N2 | 173.9° | 179.3° |
| N4 | C17 | C10 | C8 | 4.5° | 1.8° |
| N4 | C17 | N2 | C12 | 2.6° | 2.8° |
| N4 | C17 | C10 | C11 | 174.4° | 178.1° |
| N4 | C17 | N2 | N1 | 174.4° | 177.6° |
| C9 | C8 | C10 | C17 | 8.8° | 1.5° |
| C9 | C8 | C10 | C7 | 178.1° | 179.9° |
| C9 | C8 | C7 | C6 | 1.1° | 0.2° |
| C9 | C8 | C10 | C11 | 172.6° | 178.4° |
| C9 | C8 | C7 | H3 | 178.9° | 179.8° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 179.7° | 179.9° |
| C13 | C12 | N2 | C17 | 1.7° | 0.4° |
| C13 | C12 | N2 | H6 | 180.0° | 180.0° |
| C13 | C12 | N2 | N1 | 175.0° | 179.8° |
| C17 | C10 | C8 | C11 | 178.6° | 179.9° |
| C17 | C10 | C8 | C7 | 169.3° | 178.4° |
| C10 | C17 | N2 | C12 | 177.2° | 176.6° |
| C10 | C17 | N2 | N1 | 0.2° | 2.9° |
| C17 | C10 | C11 | N1 | 1.0° | 1.2° |
| C17 | C10 | C11 | H5 | 179.1° | 178.7° |
| N2 | C17 | C10 | C8 | 178.4° | 177.5° |
| C17 | N2 | C12 | N1 | 176.7° | 179.4° |
| N2 | C17 | C10 | C11 | 0.4° | 2.6° |
| C17 | N2 | N1 | C11 | 0.7° | 2.3° |
| C17 | N2 | C12 | H6 | 178.3° | 179.6° |
| C10 | C8 | C7 | C6 | 179.2° | 179.9° |
| C8 | C10 | C11 | N1 | 177.9° | 178.9° |
| C10 | C8 | C7 | H3 | 0.8° | 0.0° |
| C10 | C8 | C9 | H4 | 1.6° | 0.2° |
| C8 | C10 | C11 | H5 | 2.1° | 1.2° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | C10 | C11 | 9.3° | 1.8° |
| C8 | C7 | C6 | H2 | 179.7° | 180.0° |
| C7 | C8 | C9 | H4 | 179.7° | 179.7° |
| C7 | C6 | C5 | H1 | 178.7° | 179.7° |
| C12 | N2 | N1 | C11 | 177.6° | 177.2° |
| N2 | C12 | C13 | H8 | 177.8° | 179.0° |
| C10 | C11 | N1 | N2 | 1.0° | 0.6° |
| C10 | C11 | N1 | H5 | 180.0° | 179.9° |
| N2 | N1 | C11 | H5 | 179.0° | 179.4° |
| N1 | N2 | C12 | H6 | 5.0° | 0.3° |
| H1 | C5 | C6 | H2 | 1.3° | 0.3° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H6 | C12 | C13 | H8 | 2.2° | 1.0° |
| H7 | N3 | C15 | H9 | 79.7° | 154.3° |
| H7 | N3 | C15 | H10 | 38.0° | 34.1° |
| H9 | C15 | C16 | H16 | 176.9° | 163.9° |
| H9 | C15 | C16 | H17 | 62.8° | 76.1° |
| H10 | C15 | C16 | H16 | 59.1° | 43.7° |
| H10 | C15 | C16 | H17 | 179.4° | 163.7° |
| H11 | N | C2 | H12 | 148.7° | 91.2° |
| H11 | N | C2 | H13 | 92.2° | 148.3° |
| H12 | C2 | C1 | H14 | 58.7° | 30.0° |
| H12 | C2 | C1 | H15 | 59.9° | 89.8° |
| H13 | C2 | C1 | H14 | 177.8° | 150.6° |
| H13 | C2 | C1 | H15 | 59.2° | 30.8° |
| H14 | C1 | C | H18 | 138.3° | 98.9° |
| H14 | C1 | C | H19 | 103.4° | 141.4° |
| H15 | C1 | C | H18 | 103.2° | 20.9° |
| H15 | C1 | C | H19 | 15.1° | 98.8° |
| H16 | C16 | C | H18 | 155.7° | 86.5° |
| H16 | C16 | C | H19 | 37.4° | 153.7° |
| H17 | C16 | C | H18 | 84.0° | 153.5° |
| H17 | C16 | C | H19 | 157.7° | 33.7° |
