N47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.55Å | 1.43Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C10 | C9 | sing | 1.55Å | 1.43Å | |
| C19 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.39Å | |
| N | C1 | sing | 1.38Å | 1.34Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C1 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C17 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | N3 | sing | 1.47Å | 1.43Å | |
| N4 | C2 | sing | 1.33Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.31Å | Aromatic |
| C9 | N3 | sing | 1.48Å | 1.51Å | |
| C2 | N2 | sing | 1.38Å | 1.33Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| N2 | C3 | sing | 1.40Å | 1.34Å | |
| C3 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | O | sing | 1.36Å | 1.36Å | |
| C6 | O | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C13 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C14 | sing | 1.43Å | 1.42Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å | |
| N2 | H26 | sing | 0.97Å | 1.00Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 106.5° | 103.0° |
| C11 | C10 | C9 | 107.0° | 101.6° |
| C10 | C11 | H7 | 110.2° | 110.7° |
| C10 | C11 | H8 | 110.2° | 110.7° |
| C11 | C10 | H9 | 110.1° | 111.0° |
| C11 | C10 | H10 | 110.1° | 111.0° |
| C11 | C12 | N3 | 105.6° | 107.2° |
| C11 | C12 | H5 | 110.4° | 109.9° |
| C11 | C12 | H6 | 110.4° | 110.0° |
| C12 | C11 | H7 | 110.2° | 110.7° |
| C12 | C11 | H8 | 110.2° | 110.7° |
| C10 | C9 | N3 | 104.0° | 104.8° |
| C9 | C10 | H9 | 110.1° | 111.0° |
| C9 | C10 | H10 | 110.1° | 110.9° |
| C10 | C9 | H11 | 110.8° | 110.3° |
| C10 | C9 | H12 | 110.8° | 110.4° |
| C1 | C19 | C17 | 116.2° | 118.5° |
| C19 | C1 | N | 119.1° | 120.5° |
| C19 | C1 | N1 | 121.6° | 119.0° |
| C1 | C19 | H30 | 121.9° | 120.7° |
| C19 | C17 | C18 | 119.0° | 120.3° |
| C19 | C17 | N4 | 121.3° | 119.3° |
| C17 | C19 | H30 | 121.9° | 120.8° |
| C18 | C17 | N4 | 119.4° | 120.4° |
| C17 | C18 | H27 | 109.5° | 109.5° |
| C17 | C18 | H28 | 109.5° | 109.5° |
| C17 | C18 | H29 | 109.5° | 109.5° |
| C1 | N | C | 117.7° | 120.0° |
| N | C1 | N1 | 119.2° | 120.5° |
| C1 | N | H1 | 107.4° | 120.0° |
| C | N | H1 | 107.4° | 120.0° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.4° |
| N | C | H4 | 109.5° | 109.4° |
| C1 | N1 | C2 | 120.5° | 120.6° |
| C17 | N4 | C2 | 120.2° | 120.9° |
| C12 | N3 | C9 | 103.4° | 108.6° |
| C12 | N3 | C8 | 112.1° | 111.0° |
| N3 | C12 | H5 | 110.4° | 109.9° |
| N3 | C12 | H6 | 110.4° | 109.9° |
| N4 | C2 | N1 | 120.1° | 121.7° |
| N4 | C2 | N2 | 117.1° | 119.2° |
| N1 | C2 | N2 | 122.8° | 119.1° |
| C9 | N3 | C8 | 112.4° | 111.0° |
| N3 | C9 | H11 | 110.9° | 110.4° |
| N3 | C9 | H12 | 110.8° | 110.4° |
| C2 | N2 | C3 | 127.7° | 120.0° |
| C2 | N2 | H26 | 116.2° | 120.0° |
| N3 | C8 | C7 | 115.5° | 109.5° |
| N3 | C8 | H14 | 107.9° | 109.4° |
| N3 | C8 | H15 | 108.0° | 109.5° |
| N2 | C3 | C16 | 127.3° | 120.0° |
| N2 | C3 | C4 | 113.8° | 120.0° |
| C3 | N2 | H26 | 116.2° | 119.9° |
| C16 | C3 | C4 | 118.7° | 120.0° |
| C3 | C16 | C15 | 120.1° | 120.0° |
| C3 | C16 | H25 | 120.0° | 120.0° |
| C3 | C4 | C5 | 121.6° | 119.9° |
| C3 | C4 | H20 | 119.2° | 120.1° |
| C16 | C15 | C13 | 121.5° | 120.1° |
| C16 | C15 | H24 | 119.2° | 120.0° |
| C15 | C16 | H25 | 119.9° | 120.0° |
| C4 | C5 | C13 | 119.9° | 119.9° |
| C4 | C5 | O | 122.9° | 120.0° |
| C5 | C4 | H20 | 119.2° | 120.0° |
| C15 | C13 | C5 | 117.8° | 120.0° |
| C15 | C13 | O1 | 125.2° | 120.0° |
| C13 | C15 | H24 | 119.3° | 119.9° |
| C8 | C7 | C6 | 113.4° | 109.5° |
| C7 | C8 | H14 | 108.0° | 109.5° |
| C7 | C8 | H15 | 108.0° | 109.5° |
| C8 | C7 | H16 | 108.5° | 109.5° |
| C8 | C7 | H17 | 108.5° | 109.5° |
| C13 | C5 | O | 117.1° | 120.1° |
| C5 | C13 | O1 | 116.6° | 120.0° |
| C5 | O | C6 | 121.0° | 117.0° |
| O | C6 | C7 | 106.4° | 109.5° |
| O | C6 | H18 | 110.2° | 109.4° |
| O | C6 | H19 | 110.2° | 109.5° |
| C6 | C7 | H16 | 108.5° | 109.4° |
| C6 | C7 | H17 | 108.5° | 109.4° |
| C7 | C6 | H18 | 110.2° | 109.5° |
| C7 | C6 | H19 | 110.3° | 109.5° |
| C13 | O1 | C14 | 119.5° | 117.0° |
| O1 | C14 | H21 | 109.5° | 109.5° |
| O1 | C14 | H22 | 109.5° | 109.5° |
| O1 | C14 | H23 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H4 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.9° |
| H7 | C11 | H8 | 109.5° | 110.8° |
| H9 | C10 | H10 | 109.5° | 110.9° |
| H11 | C9 | H12 | 109.5° | 110.4° |
| H14 | C8 | H15 | 109.4° | 109.5° |
| H16 | C7 | H17 | 109.5° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.4° |
| H21 | C14 | H22 | 109.4° | 109.5° |
| H21 | C14 | H23 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| H27 | C18 | H28 | 109.5° | 109.4° |
| H27 | C18 | H29 | 109.5° | 109.4° |
| H28 | C18 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H7 | 119.5° | 118.4° |
| C10 | C11 | C12 | H8 | 119.5° | 118.4° |
| C11 | C10 | C9 | H9 | 119.6° | 118.1° |
| C11 | C10 | C9 | H10 | 119.6° | 118.1° |
| C10 | C11 | C12 | N3 | 8.9° | 22.3° |
| C11 | C10 | C9 | N3 | 32.1° | 37.0° |
| C10 | C11 | C12 | H5 | 128.3° | 97.1° |
| C10 | C11 | C12 | H6 | 110.5° | 141.8° |
| C10 | C11 | H7 | H8 | 121.4° | 123.2° |
| C11 | C10 | H9 | H10 | 121.1° | 124.0° |
| C11 | C10 | C9 | H11 | 87.1° | 81.8° |
| C11 | C10 | C9 | H12 | 151.2° | 155.9° |
| C12 | C11 | C10 | C9 | 14.9° | 35.6° |
| C11 | C12 | N3 | H5 | 119.4° | 119.4° |
| C11 | C12 | N3 | H6 | 119.4° | 119.5° |
| C11 | C12 | N3 | C9 | 27.7° | 1.0° |
| C11 | C12 | N3 | C8 | 149.0° | 123.3° |
| C11 | C12 | H5 | H6 | 121.8° | 121.1° |
| C12 | C11 | H7 | H8 | 121.4° | 123.2° |
| C12 | C11 | C10 | H9 | 134.6° | 153.7° |
| C12 | C11 | C10 | H10 | 104.7° | 82.4° |
| C10 | C9 | N3 | C12 | 37.3° | 24.1° |
| C10 | C9 | N3 | H11 | 119.1° | 118.8° |
| C10 | C9 | N3 | H12 | 119.1° | 118.8° |
| C10 | C9 | N3 | C8 | 158.4° | 146.4° |
| C9 | C10 | C11 | H7 | 134.4° | 82.7° |
| C9 | C10 | C11 | H8 | 104.6° | 154.0° |
| C9 | C10 | H9 | H10 | 121.2° | 123.8° |
| C10 | C9 | H11 | H12 | 122.5° | 122.3° |
| C1 | C19 | C17 | H30 | 180.0° | 179.8° |
| C1 | C19 | C17 | C18 | 179.6° | 179.8° |
| C19 | C1 | N | N1 | 178.2° | 179.7° |
| C19 | C1 | N | C | 170.0° | 0.0° |
| C1 | C19 | C17 | N4 | 5.1° | 0.3° |
| C19 | C1 | N1 | C2 | 1.2° | 0.0° |
| C19 | C1 | N | H1 | 48.8° | 179.7° |
| C19 | C17 | C18 | N4 | 174.6° | 180.0° |
| C17 | C19 | C1 | N | 177.9° | 180.0° |
| C17 | C19 | C1 | N1 | 3.9° | 0.3° |
| C19 | C17 | N4 | C2 | 3.6° | 0.0° |
| C19 | C17 | C18 | H27 | 174.6° | 90.0° |
| C19 | C17 | C18 | H28 | 54.6° | 30.0° |
| C19 | C17 | C18 | H29 | 65.4° | 150.0° |
| C18 | C17 | N4 | C2 | 178.0° | 180.0° |
| C17 | C18 | H27 | H28 | 120.0° | 120.0° |
| C17 | C18 | H27 | H29 | 120.0° | 120.0° |
| C17 | C18 | H28 | H29 | 120.0° | 120.1° |
| C18 | C17 | C19 | H30 | 0.4° | 0.0° |
| C1 | N | C | H1 | 121.2° | 179.7° |
| N | C1 | N1 | C2 | 179.4° | 179.8° |
| C1 | N | C | H2 | 180.0° | 60.0° |
| C1 | N | C | H3 | 60.0° | 60.0° |
| C1 | N | C | H4 | 60.0° | 180.0° |
| N | C1 | C19 | H30 | 2.1° | 0.2° |
| C | N | C1 | N1 | 11.7° | 179.8° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H2 | H4 | 120.0° | 120.0° |
| N | C | H3 | H4 | 120.0° | 119.9° |
| C1 | N1 | C2 | N4 | 0.6° | 0.2° |
| C1 | N1 | C2 | N2 | 178.8° | 180.0° |
| N1 | C1 | N | H1 | 132.9° | 0.6° |
| N1 | C1 | C19 | H30 | 176.1° | 180.0° |
| C17 | N4 | C2 | N1 | 0.6° | 0.2° |
| C17 | N4 | C2 | N2 | 177.7° | 180.0° |
| N4 | C17 | C18 | H27 | 0.0° | 90.0° |
| N4 | C17 | C18 | H28 | 120.0° | 150.1° |
| N4 | C17 | C18 | H29 | 120.0° | 30.0° |
| N4 | C17 | C19 | H30 | 174.9° | 180.0° |
| C12 | N3 | C9 | C8 | 121.1° | 122.3° |
| C12 | N3 | C8 | C7 | 178.8° | 170.0° |
| N3 | C12 | H5 | H6 | 121.8° | 121.1° |
| N3 | C12 | C11 | H7 | 110.6° | 96.0° |
| N3 | C12 | C11 | H8 | 128.5° | 140.7° |
| C12 | N3 | C9 | H11 | 81.8° | 94.7° |
| C12 | N3 | C9 | H12 | 156.4° | 142.9° |
| C12 | N3 | C8 | H14 | 57.9° | 50.0° |
| C12 | N3 | C8 | H15 | 60.3° | 70.0° |
| N4 | C2 | N1 | N2 | 178.2° | 179.7° |
| N4 | C2 | N2 | C3 | 178.3° | 174.8° |
| N4 | C2 | N2 | H26 | 1.7° | 5.3° |
| N1 | C2 | N2 | C3 | 0.0° | 5.5° |
| N1 | C2 | N2 | H26 | 180.0° | 174.5° |
| C9 | N3 | C8 | C7 | 65.3° | 69.1° |
| C9 | N3 | C12 | H5 | 147.1° | 120.3° |
| C9 | N3 | C12 | H6 | 91.7° | 118.6° |
| N3 | C9 | C10 | H9 | 151.7° | 155.2° |
| N3 | C9 | C10 | H10 | 87.5° | 81.1° |
| N3 | C9 | H11 | H12 | 122.5° | 122.4° |
| C9 | N3 | C8 | H14 | 173.8° | 170.9° |
| C9 | N3 | C8 | H15 | 55.6° | 50.9° |
| C2 | N2 | C3 | H26 | 180.0° | 180.0° |
| C2 | N2 | C3 | C16 | 15.1° | 146.6° |
| C2 | N2 | C3 | C4 | 169.0° | 34.2° |
| N3 | C8 | C7 | H14 | 120.9° | 119.9° |
| N3 | C8 | C7 | H15 | 120.9° | 120.0° |
| N3 | C8 | C7 | C6 | 63.1° | 180.0° |
| C8 | N3 | C12 | H5 | 91.6° | 117.4° |
| C8 | N3 | C12 | H6 | 29.6° | 3.7° |
| C8 | N3 | C9 | H11 | 39.2° | 27.6° |
| C8 | N3 | C9 | H12 | 82.5° | 94.8° |
| N3 | C8 | H14 | H15 | 117.3° | 119.9° |
| N3 | C8 | C7 | H16 | 176.3° | 60.0° |
| N3 | C8 | C7 | H17 | 57.5° | 60.0° |
| N2 | C3 | C16 | C4 | 175.7° | 179.2° |
| N2 | C3 | C16 | C15 | 177.8° | 180.0° |
| N2 | C3 | C4 | C5 | 179.8° | 179.7° |
| N2 | C3 | C4 | H20 | 0.2° | 0.2° |
| N2 | C3 | C16 | H25 | 2.2° | 0.5° |
| C3 | C16 | C15 | H25 | 180.0° | 179.5° |
| C16 | C3 | C4 | C5 | 3.9° | 0.5° |
| C3 | C16 | C15 | C13 | 1.9° | 0.5° |
| C16 | C3 | C4 | H20 | 176.1° | 179.5° |
| C3 | C16 | C15 | H24 | 178.1° | 179.5° |
| C16 | C3 | N2 | H26 | 164.9° | 33.4° |
| C4 | C3 | C16 | C15 | 2.0° | 0.7° |
| C3 | C4 | C5 | H20 | 180.0° | 179.9° |
| C3 | C4 | C5 | C13 | 5.5° | 0.1° |
| C3 | C4 | C5 | O | 178.5° | 179.8° |
| C4 | C3 | C16 | H25 | 178.0° | 179.7° |
| C4 | C3 | N2 | H26 | 11.0° | 145.8° |
| C16 | C15 | C13 | H24 | 180.0° | 180.0° |
| C16 | C15 | C13 | C5 | 3.4° | 0.0° |
| C16 | C15 | C13 | O1 | 176.6° | 180.0° |
| C4 | C5 | C13 | C15 | 5.2° | 0.3° |
| C4 | C5 | C13 | O | 176.2° | 179.7° |
| C4 | C5 | O | C6 | 1.3° | 0.2° |
| C4 | C5 | C13 | O1 | 178.9° | 179.7° |
| C15 | C13 | C5 | O1 | 173.7° | 180.0° |
| C15 | C13 | C5 | O | 178.7° | 180.0° |
| C15 | C13 | O1 | C14 | 5.9° | 0.0° |
| C13 | C15 | C16 | H25 | 178.1° | 180.0° |
| C8 | C7 | C6 | O | 59.2° | 180.0° |
| C8 | C7 | C6 | H16 | 120.6° | 120.0° |
| C8 | C7 | C6 | H17 | 120.5° | 120.0° |
| C7 | C8 | H14 | H15 | 117.3° | 120.1° |
| C8 | C7 | H16 | H17 | 118.2° | 120.0° |
| C8 | C7 | C6 | H18 | 60.3° | 60.0° |
| C8 | C7 | C6 | H19 | 178.7° | 60.0° |
| C13 | C5 | O | C6 | 177.4° | 180.0° |
| C5 | C13 | O1 | C14 | 179.1° | 180.0° |
| C13 | C5 | C4 | H20 | 174.5° | 180.0° |
| C5 | C13 | C15 | H24 | 176.6° | 180.0° |
| C5 | O | C6 | C7 | 170.1° | 180.0° |
| O | C5 | C13 | O1 | 5.0° | 0.0° |
| C5 | O | C6 | H18 | 70.4° | 60.0° |
| C5 | O | C6 | H19 | 50.6° | 59.9° |
| O | C5 | C4 | H20 | 1.4° | 0.3° |
| O | C6 | C7 | H18 | 119.5° | 120.0° |
| O | C6 | C7 | H19 | 119.5° | 120.0° |
| O | C6 | C7 | H16 | 61.4° | 60.0° |
| O | C6 | C7 | H17 | 179.7° | 60.0° |
| O | C6 | H18 | H19 | 121.4° | 120.0° |
| C6 | C7 | C8 | H14 | 57.8° | 60.0° |
| C6 | C7 | C8 | H15 | 176.0° | 60.0° |
| C6 | C7 | H16 | H17 | 118.2° | 119.9° |
| C7 | C6 | H18 | H19 | 121.5° | 120.0° |
| C13 | O1 | C14 | H21 | 180.0° | 60.0° |
| C13 | O1 | C14 | H22 | 60.0° | 180.0° |
| C13 | O1 | C14 | H23 | 60.0° | 60.0° |
| O1 | C13 | C15 | H24 | 3.5° | 0.0° |
| O1 | C14 | H21 | H22 | 120.0° | 120.0° |
| O1 | C14 | H21 | H23 | 120.0° | 120.0° |
| O1 | C14 | H22 | H23 | 120.0° | 120.0° |
| H1 | N | C | H2 | 58.8° | 119.7° |
| H1 | N | C | H3 | 178.8° | 120.3° |
| H1 | N | C | H4 | 61.2° | 0.3° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H5 | C12 | C11 | H7 | 8.8° | 144.5° |
| H5 | C12 | C11 | H8 | 112.1° | 21.2° |
| H6 | C12 | C11 | H7 | 130.0° | 23.4° |
| H6 | C12 | C11 | H8 | 9.1° | 99.8° |
| H7 | C11 | C10 | H9 | 105.9° | 35.3° |
| H7 | C11 | C10 | H10 | 14.8° | 159.2° |
| H8 | C11 | C10 | H9 | 15.0° | 87.9° |
| H8 | C11 | C10 | H10 | 135.8° | 36.0° |
| H9 | C10 | C9 | H11 | 32.6° | 36.3° |
| H9 | C10 | C9 | H12 | 89.2° | 86.0° |
| H10 | C10 | C9 | H11 | 153.3° | 160.1° |
| H10 | C10 | C9 | H12 | 31.6° | 37.8° |
| H14 | C8 | C7 | H16 | 62.8° | 180.0° |
| H14 | C8 | C7 | H17 | 178.4° | 59.9° |
| H15 | C8 | C7 | H16 | 55.4° | 60.0° |
| H15 | C8 | C7 | H17 | 63.4° | 180.0° |
| H16 | C7 | C6 | H18 | 179.1° | 180.0° |
| H16 | C7 | C6 | H19 | 58.1° | 60.1° |
| H17 | C7 | C6 | H18 | 60.2° | 60.0° |
| H17 | C7 | C6 | H19 | 60.8° | 180.0° |
| H21 | C14 | H22 | H23 | 120.0° | 120.0° |
| H24 | C15 | C16 | H25 | 1.9° | 0.1° |
| H27 | C18 | H28 | H29 | 120.0° | 119.9° |
