Q55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | N3 | sing | 1.39Å | 1.36Å | |
| C13 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C2 | sing | 1.48Å | 1.49Å | |
| N3 | C14 | sing | 1.40Å | 1.40Å | |
| N5 | C20 | trip | 1.14Å | 1.15Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| O1 | C19 | sing | 1.43Å | 1.44Å | |
| O1 | C15 | sing | 1.36Å | 1.33Å | |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.39Å | 1.38Å | |
| C4 | C7 | sing | 1.52Å | 1.51Å | |
| N4 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C6 | sing | 1.48Å | 1.47Å | |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.55Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O | sing | 1.43Å | 1.42Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C12 | C11 | 124.0° | 119.3° |
| C12 | N1 | C13 | 115.5° | 121.0° |
| N1 | C12 | H12 | 118.0° | 120.4° |
| C12 | C11 | C10 | 116.6° | 118.4° |
| C11 | C12 | H12 | 118.0° | 120.3° |
| C12 | C11 | H11 | 121.7° | 120.8° |
| N1 | C13 | N3 | 116.3° | 119.1° |
| N1 | C13 | N2 | 124.9° | 121.7° |
| C11 | C10 | N2 | 120.8° | 119.0° |
| C11 | C10 | C2 | 122.9° | 120.5° |
| C10 | C11 | H11 | 121.7° | 120.8° |
| N3 | C13 | N2 | 118.9° | 119.2° |
| C13 | N3 | C14 | 129.5° | 120.0° |
| C13 | N3 | H13 | 115.3° | 120.0° |
| C13 | N2 | C10 | 118.3° | 120.6° |
| N2 | C10 | C2 | 116.0° | 120.5° |
| C10 | C2 | C1 | 120.7° | 120.1° |
| C10 | C2 | C3 | 119.7° | 120.1° |
| N3 | C14 | C15 | 118.7° | 120.5° |
| N3 | C14 | C18 | 123.6° | 120.5° |
| C14 | N3 | H13 | 115.2° | 119.9° |
| N5 | C20 | C | 176.8° | 180.0° |
| C2 | C1 | C | 120.7° | 120.0° |
| C1 | C2 | C3 | 119.2° | 119.8° |
| C2 | C1 | H | 119.7° | 120.0° |
| C1 | C | C20 | 118.1° | 120.0° |
| C1 | C | C5 | 119.2° | 120.0° |
| C | C1 | H | 119.7° | 120.0° |
| C20 | C | C5 | 122.7° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.3° |
| C2 | C3 | H1 | 119.9° | 119.8° |
| C | C5 | C4 | 120.3° | 119.1° |
| C | C5 | N | 132.0° | 129.8° |
| C19 | O1 | C15 | 117.7° | 117.0° |
| O1 | C19 | H17 | 109.5° | 109.4° |
| O1 | C19 | H19 | 109.4° | 109.5° |
| O1 | C19 | H18 | 109.4° | 109.4° |
| O1 | C15 | C14 | 118.1° | 119.7° |
| O1 | C15 | N4 | 119.2° | 119.7° |
| C15 | C14 | C18 | 117.7° | 119.0° |
| C14 | C15 | N4 | 122.8° | 120.5° |
| C14 | C18 | C17 | 119.2° | 118.4° |
| C14 | C18 | H16 | 120.4° | 120.8° |
| C3 | C4 | C5 | 120.2° | 120.8° |
| C3 | C4 | C7 | 129.3° | 131.4° |
| C4 | C3 | H1 | 119.9° | 119.9° |
| C15 | N4 | C16 | 117.9° | 121.7° |
| C18 | C17 | C16 | 118.7° | 119.3° |
| C18 | C17 | H15 | 120.6° | 120.4° |
| C17 | C18 | H16 | 120.4° | 120.8° |
| C4 | C5 | N | 107.6° | 111.1° |
| C5 | C4 | C7 | 110.5° | 107.9° |
| C5 | N | C6 | 111.0° | 108.0° |
| C5 | N | H2 | 109.1° | 111.0° |
| C4 | C7 | C8 | 111.5° | 110.8° |
| C4 | C7 | C6 | 101.5° | 102.7° |
| C4 | C7 | C9 | 108.3° | 110.8° |
| N4 | C16 | C17 | 123.7° | 120.9° |
| N4 | C16 | H14 | 118.2° | 119.5° |
| N | C6 | C7 | 102.2° | 102.6° |
| C6 | N | H2 | 109.1° | 111.0° |
| N | C6 | H4 | 111.2° | 110.8° |
| N | C6 | H3 | 111.3° | 110.8° |
| C17 | C16 | H14 | 118.1° | 119.5° |
| C16 | C17 | H15 | 120.6° | 120.3° |
| C8 | C7 | C6 | 111.9° | 110.7° |
| C8 | C7 | C9 | 110.4° | 110.8° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.4° | 109.5° |
| C6 | C7 | C9 | 112.9° | 110.8° |
| C7 | C6 | H4 | 111.3° | 110.8° |
| C7 | C6 | H3 | 111.2° | 110.8° |
| C7 | C9 | O | 111.0° | 109.5° |
| C7 | C9 | H8 | 109.1° | 109.5° |
| C7 | C9 | H9 | 109.1° | 109.5° |
| O | C9 | H8 | 109.1° | 109.5° |
| O | C9 | H9 | 109.1° | 109.5° |
| C9 | O | H10 | 109.5° | 114.0° |
| H17 | C19 | H19 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C19 | H18 | 109.5° | 109.5° |
| H7 | C8 | H6 | 109.5° | 109.5° |
| H7 | C8 | H5 | 109.5° | 109.5° |
| H6 | C8 | H5 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| H4 | C6 | H3 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C12 | C11 | H12 | 180.0° | 180.0° |
| N1 | C12 | C11 | C10 | 1.0° | 0.0° |
| C12 | N1 | C13 | N3 | 179.4° | 180.0° |
| C12 | N1 | C13 | N2 | 0.5° | 0.2° |
| N1 | C12 | C11 | H11 | 179.0° | 180.0° |
| C11 | C12 | N1 | C13 | 0.5° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | N2 | 2.5° | 0.3° |
| C12 | C11 | C10 | C2 | 175.5° | 180.0° |
| N1 | C13 | N3 | N2 | 179.8° | 179.7° |
| N1 | C13 | N2 | C10 | 1.0° | 0.5° |
| N1 | C13 | N3 | C14 | 175.2° | 6.1° |
| N1 | C13 | N3 | H13 | 4.8° | 174.0° |
| C13 | N1 | C12 | H12 | 179.6° | 180.0° |
| C11 | C10 | N2 | C13 | 2.5° | 0.5° |
| C11 | C10 | N2 | C2 | 173.4° | 179.7° |
| C11 | C10 | C2 | C1 | 6.6° | 5.0° |
| C11 | C10 | C2 | C3 | 167.2° | 175.0° |
| C10 | C11 | C12 | H12 | 179.0° | 180.0° |
| N3 | C13 | N2 | C10 | 179.2° | 179.7° |
| C13 | N3 | C14 | H13 | 180.0° | 179.9° |
| C13 | N3 | C14 | C15 | 151.6° | 152.7° |
| C13 | N3 | C14 | C18 | 27.6° | 27.0° |
| C13 | N2 | C10 | C2 | 175.9° | 179.7° |
| N2 | C13 | N3 | C14 | 4.9° | 173.7° |
| N2 | C13 | N3 | H13 | 175.1° | 6.3° |
| N2 | C10 | C2 | C1 | 179.9° | 174.7° |
| N2 | C10 | C2 | C3 | 6.1° | 5.3° |
| N2 | C10 | C11 | H11 | 177.5° | 179.8° |
| C10 | C2 | C1 | C3 | 173.9° | 180.0° |
| C10 | C2 | C1 | C | 176.8° | 179.8° |
| C10 | C2 | C3 | C4 | 176.5° | 179.9° |
| C10 | C2 | C1 | H | 3.2° | 0.1° |
| C2 | C10 | C11 | H11 | 4.5° | 0.1° |
| C10 | C2 | C3 | H1 | 3.5° | 0.1° |
| N3 | C14 | C15 | O1 | 0.7° | 0.0° |
| N3 | C14 | C15 | C18 | 179.3° | 179.7° |
| N3 | C14 | C15 | N4 | 179.3° | 179.8° |
| N3 | C14 | C18 | C17 | 179.2° | 179.8° |
| N3 | C14 | C18 | H16 | 0.7° | 0.0° |
| N5 | C20 | C | C1 | 50.0° | 26.2° |
| N5 | C20 | C | C5 | 129.4° | 153.8° |
| C2 | C1 | C | H | 180.0° | 179.9° |
| C2 | C1 | C | C20 | 177.6° | 179.9° |
| C2 | C1 | C | C5 | 1.8° | 0.1° |
| C1 | C2 | C3 | C4 | 2.6° | 0.0° |
| C1 | C2 | C3 | H1 | 177.4° | 179.9° |
| C1 | C | C20 | C5 | 179.4° | 180.0° |
| C | C1 | C2 | C3 | 3.0° | 0.1° |
| C1 | C | C5 | C4 | 0.3° | 0.4° |
| C1 | C | C5 | N | 180.0° | 179.2° |
| C20 | C | C5 | C4 | 179.1° | 179.6° |
| C20 | C | C5 | N | 0.6° | 0.8° |
| C20 | C | C1 | H | 2.4° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.3° |
| C2 | C3 | C4 | C7 | 177.8° | 179.7° |
| C3 | C2 | C1 | H | 177.1° | 179.9° |
| C | C5 | C4 | C3 | 0.1° | 0.5° |
| C | C5 | C4 | N | 179.7° | 179.6° |
| C | C5 | C4 | C7 | 179.1° | 179.5° |
| C | C5 | N | C6 | 163.4° | 161.9° |
| C | C5 | N | H2 | 43.2° | 76.2° |
| C5 | C | C1 | H | 178.2° | 179.9° |
| C19 | O1 | C15 | C14 | 164.5° | 179.7° |
| C19 | O1 | C15 | N4 | 15.6° | 0.0° |
| O1 | C19 | H17 | H19 | 120.0° | 120.0° |
| O1 | C19 | H17 | H18 | 120.0° | 119.9° |
| O1 | C19 | H19 | H18 | 120.0° | 120.0° |
| O1 | C15 | C14 | N4 | 180.0° | 179.8° |
| O1 | C15 | C14 | C18 | 180.0° | 179.7° |
| O1 | C15 | N4 | C16 | 179.8° | 180.0° |
| C15 | O1 | C19 | H17 | 180.0° | 60.0° |
| C15 | O1 | C19 | H19 | 60.0° | 60.0° |
| C15 | O1 | C19 | H18 | 60.0° | 179.9° |
| C15 | C14 | C18 | C17 | 0.0° | 0.6° |
| C14 | C15 | N4 | C16 | 0.2° | 0.3° |
| C15 | C14 | C18 | H16 | 180.0° | 179.7° |
| C15 | C14 | N3 | H13 | 28.4° | 27.4° |
| C18 | C14 | C15 | N4 | 0.0° | 0.6° |
| C14 | C18 | C17 | H16 | 180.0° | 179.7° |
| C14 | C18 | C17 | C16 | 0.2° | 0.2° |
| C14 | C18 | C17 | H15 | 179.8° | 179.7° |
| C18 | C14 | N3 | H13 | 152.4° | 152.9° |
| C3 | C4 | C5 | C7 | 179.0° | 179.9° |
| C3 | C4 | C5 | N | 179.6° | 179.2° |
| C3 | C4 | C7 | C8 | 45.5° | 77.7° |
| C3 | C4 | C7 | C6 | 164.8° | 164.1° |
| C3 | C4 | C7 | C9 | 76.2° | 45.8° |
| C15 | N4 | C16 | C17 | 0.4° | 0.1° |
| C15 | N4 | C16 | H14 | 179.6° | 180.0° |
| C18 | C17 | C16 | N4 | 0.4° | 0.1° |
| C18 | C17 | C16 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | H14 | 179.6° | 180.0° |
| C4 | C5 | N | C6 | 16.9° | 18.5° |
| C5 | C4 | C7 | C8 | 135.6° | 102.4° |
| C5 | C4 | C7 | C6 | 16.2° | 15.9° |
| C5 | C4 | C7 | C9 | 102.8° | 134.2° |
| C4 | C5 | N | H2 | 137.1° | 103.4° |
| C5 | C4 | C3 | H1 | 179.0° | 179.8° |
| N | C5 | C4 | C7 | 0.6° | 0.9° |
| C5 | N | C6 | H2 | 120.2° | 121.9° |
| C5 | N | C6 | C7 | 26.5° | 27.4° |
| C5 | N | C6 | H4 | 92.4° | 145.7° |
| C5 | N | C6 | H3 | 145.3° | 90.9° |
| C4 | C7 | C6 | N | 24.2° | 25.5° |
| C4 | C7 | C8 | C6 | 112.9° | 113.2° |
| C4 | C7 | C8 | C9 | 120.4° | 123.4° |
| C4 | C7 | C6 | C9 | 115.7° | 118.3° |
| C4 | C7 | C9 | O | 169.3° | 180.0° |
| C7 | C4 | C3 | H1 | 2.2° | 0.3° |
| C4 | C7 | C8 | H7 | 180.0° | 60.0° |
| C4 | C7 | C8 | H6 | 60.0° | 180.0° |
| C4 | C7 | C8 | H5 | 60.0° | 60.1° |
| C4 | C7 | C9 | H8 | 70.5° | 60.0° |
| C4 | C7 | C9 | H9 | 49.1° | 60.0° |
| C4 | C7 | C6 | H4 | 94.6° | 143.7° |
| C4 | C7 | C6 | H3 | 143.1° | 92.8° |
| N4 | C16 | C17 | H14 | 180.0° | 179.9° |
| N4 | C16 | C17 | H15 | 179.6° | 180.0° |
| N | C6 | C7 | C8 | 143.3° | 92.8° |
| N | C6 | C7 | H4 | 118.8° | 118.3° |
| N | C6 | C7 | H3 | 118.8° | 118.3° |
| N | C6 | C7 | C9 | 91.4° | 143.8° |
| N | C6 | H4 | H3 | 123.3° | 123.4° |
| C16 | C17 | C18 | H16 | 179.8° | 180.0° |
| C8 | C7 | C6 | C9 | 125.3° | 123.4° |
| C8 | C7 | C9 | O | 46.9° | 56.6° |
| C7 | C8 | H7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | H5 | 120.0° | 120.0° |
| C7 | C8 | H6 | H5 | 120.0° | 119.9° |
| C8 | C7 | C9 | H8 | 167.2° | 176.6° |
| C8 | C7 | C9 | H9 | 73.3° | 63.4° |
| C8 | C7 | C6 | H4 | 24.5° | 25.4° |
| C8 | C7 | C6 | H3 | 97.9° | 148.9° |
| C6 | C7 | C9 | O | 79.2° | 66.7° |
| C7 | C6 | N | H2 | 146.7° | 94.5° |
| C6 | C7 | C8 | H7 | 67.1° | 53.3° |
| C6 | C7 | C8 | H6 | 172.9° | 66.8° |
| C6 | C7 | C8 | H5 | 52.9° | 173.3° |
| C6 | C7 | C9 | H8 | 41.1° | 53.3° |
| C6 | C7 | C9 | H9 | 160.6° | 173.3° |
| C7 | C6 | H4 | H3 | 123.4° | 123.4° |
| C7 | C9 | O | H8 | 120.2° | 120.0° |
| C7 | C9 | O | H9 | 120.2° | 120.0° |
| C9 | C7 | C8 | H7 | 59.6° | 176.6° |
| C9 | C7 | C8 | H6 | 60.4° | 56.6° |
| C9 | C7 | C8 | H5 | 179.6° | 63.4° |
| C7 | C9 | H8 | H9 | 119.3° | 120.0° |
| C7 | C9 | O | H10 | 180.0° | 179.9° |
| C9 | C7 | C6 | H4 | 149.7° | 97.9° |
| C9 | C7 | C6 | H3 | 27.4° | 25.5° |
| O | C9 | H8 | H9 | 119.3° | 120.0° |
| H2 | N | C6 | H4 | 27.9° | 23.7° |
| H2 | N | C6 | H3 | 94.5° | 147.2° |
| H17 | C19 | H19 | H18 | 120.0° | 120.1° |
| H14 | C16 | C17 | H15 | 0.4° | 0.0° |
| H15 | C17 | C18 | H16 | 0.2° | 0.0° |
| H12 | C12 | C11 | H11 | 1.0° | 0.0° |
| H7 | C8 | H6 | H5 | 120.0° | 120.0° |
| H8 | C9 | O | H10 | 59.8° | 60.1° |
| H9 | C9 | O | H10 | 59.8° | 59.9° |
