47P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C14 | doub | 1.22Å | 1.23Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | N2 | sing | 1.35Å | 1.38Å | |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.36Å | 1.40Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.36Å | 1.39Å | |
| C7 | N1 | doub | 1.30Å | 1.30Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | N | sing | 1.47Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C4 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N | C1 | sing | 1.47Å | 1.52Å | |
| N | C5 | sing | 1.47Å | 1.49Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C14 | C13 | 123.8° | 121.3° |
| O | C14 | N2 | 121.0° | 121.3° |
| C11 | C12 | C13 | 119.8° | 119.5° |
| C12 | C11 | C10 | 120.4° | 120.5° |
| C12 | C11 | H11 | 119.8° | 119.7° |
| C11 | C12 | H12 | 120.1° | 120.2° |
| C12 | C13 | C14 | 120.9° | 121.9° |
| C12 | C13 | C8 | 120.1° | 120.1° |
| C13 | C12 | H12 | 120.1° | 120.3° |
| C13 | C14 | N2 | 115.3° | 117.4° |
| C14 | C13 | C8 | 119.0° | 118.0° |
| C14 | N2 | C7 | 121.2° | 120.6° |
| C14 | N2 | H8 | 119.4° | 119.7° |
| C11 | C10 | C9 | 120.5° | 120.8° |
| C11 | C10 | H10 | 119.7° | 119.6° |
| C10 | C11 | H11 | 119.8° | 119.7° |
| C13 | C8 | C9 | 119.3° | 119.3° |
| C13 | C8 | N1 | 122.2° | 119.0° |
| N2 | C7 | N1 | 125.0° | 123.4° |
| N2 | C7 | C6 | 117.3° | 118.4° |
| C7 | N2 | H8 | 119.4° | 119.7° |
| C10 | C9 | C8 | 120.0° | 119.7° |
| C10 | C9 | H9 | 120.0° | 120.1° |
| C9 | C10 | H10 | 119.7° | 119.5° |
| C9 | C8 | N1 | 118.5° | 121.6° |
| C8 | C9 | H9 | 120.0° | 120.2° |
| C8 | N1 | C7 | 117.3° | 121.6° |
| N1 | C7 | C6 | 117.6° | 118.3° |
| C7 | C6 | N | 113.6° | 109.5° |
| C7 | C6 | H6 | 108.4° | 109.5° |
| C7 | C6 | H7 | 108.4° | 109.5° |
| C6 | N | C1 | 112.4° | 111.0° |
| C6 | N | C5 | 111.3° | 111.0° |
| N | C6 | H6 | 108.4° | 109.5° |
| N | C6 | H7 | 108.4° | 109.5° |
| C3 | C2 | C4 | 59.8° | 60.0° |
| C3 | C2 | C1 | 120.2° | 117.5° |
| C2 | C3 | C4 | 60.2° | 60.0° |
| C3 | C2 | H18 | 115.5° | 117.5° |
| C2 | C3 | H19 | 120.0° | 117.5° |
| C2 | C3 | H20 | 120.0° | 117.5° |
| C4 | C2 | C1 | 120.1° | 117.5° |
| C2 | C4 | C3 | 60.0° | 60.0° |
| C2 | C4 | H1 | 120.0° | 117.5° |
| C2 | C4 | H2 | 120.0° | 117.5° |
| C4 | C2 | H18 | 115.4° | 117.5° |
| C2 | C1 | N | 108.2° | 109.5° |
| C2 | C1 | C | 114.9° | 109.4° |
| C2 | C1 | H14 | 107.5° | 109.5° |
| C1 | C2 | H18 | 114.9° | 115.6° |
| C1 | N | C5 | 110.8° | 111.0° |
| N | C1 | C | 110.8° | 109.4° |
| N | C1 | H14 | 107.5° | 109.5° |
| N | C5 | H3 | 109.5° | 109.4° |
| N | C5 | H4 | 109.5° | 109.5° |
| N | C5 | H5 | 109.4° | 109.5° |
| C | C1 | H14 | 107.6° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | C | H17 | 109.4° | 109.5° |
| C3 | C4 | H1 | 120.0° | 117.5° |
| C3 | C4 | H2 | 120.0° | 117.5° |
| C4 | C3 | H19 | 119.9° | 117.5° |
| C4 | C3 | H20 | 120.0° | 117.5° |
| H1 | C4 | H2 | 109.4° | 115.6° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.4° |
| H19 | C3 | H20 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C14 | C13 | C12 | 0.9° | 0.0° |
| O | C14 | C13 | N2 | 179.7° | 180.0° |
| O | C14 | C13 | C8 | 179.8° | 180.0° |
| O | C14 | N2 | C7 | 179.7° | 180.0° |
| O | C14 | N2 | H8 | 0.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.0° | 179.9° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.3° | 0.1° |
| C12 | C11 | C10 | C9 | 0.2° | 0.1° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C12 | C13 | C14 | C8 | 179.3° | 180.0° |
| C12 | C13 | C14 | N2 | 178.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C13 | C8 | C9 | 0.2° | 0.1° |
| C12 | C13 | C8 | N1 | 179.2° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C13 | C14 | N2 | C7 | 0.0° | 0.0° |
| C14 | C13 | C8 | C9 | 179.2° | 179.9° |
| C14 | C13 | C8 | N1 | 0.2° | 0.0° |
| C13 | C14 | N2 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 0.9° | 0.0° |
| N2 | C14 | C13 | C8 | 0.5° | 0.0° |
| C14 | N2 | C7 | H8 | 180.0° | 180.0° |
| C14 | N2 | C7 | N1 | 1.0° | 0.1° |
| C14 | N2 | C7 | C6 | 176.2° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.1° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.1° |
| C13 | C8 | C9 | N1 | 179.0° | 179.9° |
| C13 | C8 | N1 | C7 | 0.7° | 0.1° |
| C13 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C13 | C12 | H12 | 179.7° | 180.0° |
| N2 | C7 | N1 | C8 | 1.3° | 0.1° |
| N2 | C7 | N1 | C6 | 177.2° | 179.9° |
| N2 | C7 | C6 | N | 88.7° | 179.9° |
| N2 | C7 | C6 | H6 | 150.7° | 60.0° |
| N2 | C7 | C6 | H7 | 31.9° | 59.9° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | N1 | 178.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C9 | C8 | N1 | C7 | 178.3° | 180.0° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C8 | N1 | C7 | C6 | 175.9° | 180.0° |
| N1 | C8 | C9 | H9 | 1.1° | 0.1° |
| N1 | C7 | C6 | N | 93.9° | 0.0° |
| N1 | C7 | C6 | H6 | 26.7° | 120.0° |
| N1 | C7 | C6 | H7 | 145.5° | 120.0° |
| N1 | C7 | N2 | H8 | 179.0° | 180.0° |
| C7 | C6 | N | H6 | 120.6° | 120.0° |
| C7 | C6 | N | H7 | 120.6° | 120.0° |
| C7 | C6 | N | C1 | 172.9° | 170.0° |
| C7 | C6 | N | C5 | 62.1° | 66.0° |
| C7 | C6 | H6 | H7 | 118.1° | 120.0° |
| C6 | C7 | N2 | H8 | 3.8° | 0.0° |
| C6 | N | C1 | C2 | 83.0° | 180.0° |
| C6 | N | C1 | C5 | 125.3° | 123.9° |
| C6 | N | C1 | C | 43.9° | 60.0° |
| C6 | N | C5 | H3 | 180.0° | 60.0° |
| C6 | N | C5 | H4 | 60.0° | 180.0° |
| C6 | N | C5 | H5 | 60.0° | 60.0° |
| N | C6 | H6 | H7 | 118.1° | 120.0° |
| C6 | N | C1 | H14 | 161.2° | 60.0° |
| C3 | C2 | C4 | C1 | 109.6° | 107.5° |
| C3 | C2 | C4 | H18 | 105.9° | 107.5° |
| C3 | C2 | C1 | H18 | 145.0° | 145.8° |
| C3 | C2 | C1 | N | 156.6° | 180.0° |
| C3 | C2 | C1 | C | 78.9° | 60.0° |
| C2 | C3 | C4 | H19 | 109.5° | 107.5° |
| C2 | C3 | C4 | H20 | 109.5° | 107.5° |
| C3 | C2 | C4 | H1 | 109.4° | 107.5° |
| C3 | C2 | C4 | H2 | 109.5° | 107.5° |
| C3 | C2 | C1 | H14 | 40.8° | 60.0° |
| C2 | C3 | H19 | H20 | 144.7° | 145.7° |
| C4 | C2 | C1 | H18 | 144.6° | 145.6° |
| C4 | C2 | C1 | N | 86.2° | 111.4° |
| C4 | C2 | C1 | C | 149.3° | 128.6° |
| C2 | C4 | H1 | H2 | 144.8° | 145.6° |
| C4 | C2 | C1 | H14 | 29.6° | 8.6° |
| C2 | C1 | N | C | 126.9° | 120.0° |
| C2 | C1 | N | H14 | 115.8° | 120.0° |
| C2 | C1 | N | C5 | 151.8° | 56.1° |
| C2 | C1 | C | H14 | 119.6° | 120.0° |
| C1 | C2 | C4 | H1 | 141.0° | 145.0° |
| C1 | C2 | C4 | H2 | 0.1° | 0.0° |
| C2 | C1 | C | H15 | 180.0° | 60.0° |
| C2 | C1 | C | H16 | 60.0° | 60.0° |
| C2 | C1 | C | H17 | 60.0° | 180.0° |
| C1 | C2 | C3 | H19 | 0.1° | 145.0° |
| C1 | C2 | C3 | H20 | 141.1° | 0.0° |
| N | C1 | C | H14 | 117.3° | 120.0° |
| C1 | N | C5 | H3 | 54.1° | 64.0° |
| C1 | N | C5 | H4 | 174.1° | 56.0° |
| C1 | N | C5 | H5 | 65.9° | 176.0° |
| C1 | N | C6 | H6 | 66.5° | 70.0° |
| C1 | N | C6 | H7 | 52.3° | 50.0° |
| N | C1 | C | H15 | 56.9° | 60.0° |
| N | C1 | C | H16 | 63.1° | 180.0° |
| N | C1 | C | H17 | 176.9° | 60.0° |
| N | C1 | C2 | H18 | 58.4° | 34.2° |
| C5 | N | C1 | C | 81.3° | 176.0° |
| N | C5 | H3 | H4 | 120.0° | 120.0° |
| N | C5 | H3 | H5 | 120.0° | 120.0° |
| N | C5 | H4 | H5 | 120.0° | 120.0° |
| C5 | N | C6 | H6 | 58.5° | 54.0° |
| C5 | N | C6 | H7 | 177.3° | 174.0° |
| C5 | N | C1 | H14 | 36.0° | 64.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C | C1 | C2 | H18 | 66.1° | 85.7° |
| C3 | C4 | H1 | H2 | 144.7° | 145.8° |
| C4 | C3 | H19 | H20 | 144.6° | 145.7° |
| H1 | C4 | C2 | H18 | 3.5° | 0.0° |
| H1 | C4 | C3 | H19 | 141.0° | 0.0° |
| H1 | C4 | C3 | H20 | 0.0° | 145.1° |
| H2 | C4 | C2 | H18 | 144.6° | 145.0° |
| H2 | C4 | C3 | H19 | 0.1° | 145.0° |
| H2 | C4 | C3 | H20 | 141.0° | 0.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.1° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H14 | C1 | C | H15 | 60.4° | 180.0° |
| H14 | C1 | C | H16 | 179.6° | 60.0° |
| H14 | C1 | C | H17 | 59.6° | 59.9° |
| H14 | C1 | C2 | H18 | 174.3° | 154.3° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H18 | C2 | C3 | H19 | 144.7° | 0.1° |
| H18 | C2 | C3 | H20 | 3.7° | 145.1° |
