4PX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| N | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.47Å | 1.45Å | |
| C2 | N5 | sing | 1.38Å | 1.42Å | |
| N17 | C8 | sing | 1.38Å | 1.34Å | |
| N17 | C16 | sing | 1.35Å | 1.38Å | |
| C8 | C7 | doub | 1.38Å | 1.33Å | |
| N5 | C9 | sing | 1.40Å | 1.41Å | |
| N5 | C6 | sing | 1.34Å | 1.40Å | |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | O18 | doub | 1.22Å | 1.22Å | |
| C16 | N15 | sing | 1.35Å | 1.40Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.49Å | |
| C7 | N15 | sing | 1.39Å | 1.38Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | O | doub | 1.22Å | 1.22Å | |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| N15 | C19 | sing | 1.46Å | 1.49Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C23 | sing | 1.53Å | 1.52Å | |
| C19 | C22 | sing | 1.53Å | 1.52Å | |
| O21 | C20 | sing | 1.43Å | 1.42Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| O21 | H12 | sing | 0.97Å | 0.95Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| N17 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C4 | 119.6° | 119.4° |
| C | C1 | N | 123.4° | 121.5° |
| C1 | C | H1 | 120.2° | 120.3° |
| C | C1 | H2 | 118.3° | 119.2° |
| C | C4 | C3 | 117.6° | 118.1° |
| C4 | C | H1 | 120.2° | 120.3° |
| C | C4 | H3 | 121.2° | 121.0° |
| C1 | N | C2 | 117.1° | 121.8° |
| N | C1 | H2 | 118.3° | 119.2° |
| C4 | C3 | C2 | 120.0° | 119.4° |
| C4 | C3 | C8 | 121.0° | 121.6° |
| C3 | C4 | H3 | 121.2° | 121.0° |
| N | C2 | C3 | 122.3° | 119.8° |
| N | C2 | N5 | 120.5° | 120.6° |
| C2 | C3 | C8 | 119.0° | 119.0° |
| C3 | C2 | N5 | 117.2° | 119.6° |
| C3 | C8 | N17 | 125.9° | 134.2° |
| C3 | C8 | C7 | 124.5° | 118.4° |
| C2 | N5 | C9 | 118.0° | 119.2° |
| C2 | N5 | C6 | 124.9° | 121.6° |
| C8 | N17 | C16 | 107.9° | 108.5° |
| N17 | C8 | C7 | 109.7° | 107.4° |
| C8 | N17 | H4 | 126.1° | 125.7° |
| N17 | C16 | O18 | 122.9° | 125.4° |
| N17 | C16 | N15 | 107.5° | 109.3° |
| C16 | N17 | H4 | 126.1° | 125.7° |
| C8 | C7 | C6 | 118.4° | 119.8° |
| C8 | C7 | N15 | 109.7° | 106.8° |
| C9 | N5 | C6 | 116.4° | 119.2° |
| N5 | C9 | C10 | 120.2° | 120.0° |
| N5 | C9 | C14 | 119.3° | 120.1° |
| N5 | C6 | C7 | 116.1° | 121.6° |
| N5 | C6 | O | 123.5° | 119.1° |
| C9 | C10 | C11 | 117.8° | 119.9° |
| C10 | C9 | C14 | 120.4° | 119.8° |
| C9 | C10 | H5 | 121.0° | 120.0° |
| C10 | C11 | C12 | 121.4° | 120.1° |
| C11 | C10 | H5 | 121.1° | 120.0° |
| C10 | C11 | H6 | 119.3° | 119.9° |
| C9 | C14 | C13 | 121.7° | 119.9° |
| C9 | C14 | H9 | 119.2° | 120.0° |
| O18 | C16 | N15 | 129.6° | 125.3° |
| C16 | N15 | C7 | 105.3° | 108.0° |
| C16 | N15 | C19 | 125.8° | 126.0° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C12 | C11 | H6 | 119.3° | 120.0° |
| C11 | C12 | H7 | 119.5° | 119.9° |
| C6 | C7 | N15 | 131.9° | 133.4° |
| C7 | C6 | O | 120.3° | 119.2° |
| C7 | N15 | C19 | 128.8° | 126.0° |
| C14 | C13 | C12 | 117.7° | 120.1° |
| C14 | C13 | H8 | 121.2° | 120.0° |
| C13 | C14 | H9 | 119.1° | 120.0° |
| C13 | C12 | H7 | 119.5° | 120.0° |
| C12 | C13 | H8 | 121.2° | 119.9° |
| N15 | C19 | C20 | 114.6° | 109.5° |
| N15 | C19 | C23 | 113.1° | 109.5° |
| N15 | C19 | C22 | 112.0° | 109.5° |
| C20 | C19 | C23 | 107.9° | 109.5° |
| C20 | C19 | C22 | 100.2° | 109.4° |
| C19 | C20 | O21 | 111.8° | 109.5° |
| C19 | C20 | H10 | 108.9° | 109.5° |
| C19 | C20 | H11 | 108.9° | 109.5° |
| C23 | C19 | C22 | 108.1° | 109.5° |
| C19 | C23 | H16 | 109.5° | 109.4° |
| C19 | C23 | H17 | 109.5° | 109.5° |
| C19 | C23 | H18 | 109.5° | 109.4° |
| C19 | C22 | H13 | 109.5° | 109.4° |
| C19 | C22 | H14 | 109.4° | 109.4° |
| C19 | C22 | H15 | 109.5° | 109.5° |
| O21 | C20 | H10 | 108.9° | 109.4° |
| O21 | C20 | H11 | 108.9° | 109.5° |
| C20 | O21 | H12 | 109.5° | 114.0° |
| H10 | C20 | H11 | 109.4° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H13 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.4° | 109.5° |
| H16 | C23 | H18 | 109.4° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C4 | H1 | 180.0° | 179.9° |
| C | C1 | N | H2 | 180.0° | 179.9° |
| C1 | C | C4 | C3 | 0.4° | 0.2° |
| C | C1 | N | C2 | 0.8° | 0.1° |
| C1 | C | C4 | H3 | 179.6° | 180.0° |
| C4 | C | C1 | N | 0.4° | 0.1° |
| C | C4 | C3 | H3 | 180.0° | 179.8° |
| C | C4 | C3 | C2 | 0.9° | 0.1° |
| C | C4 | C3 | C8 | 179.5° | 180.0° |
| C4 | C | C1 | H2 | 179.6° | 180.0° |
| C1 | N | C2 | C3 | 0.4° | 0.0° |
| C1 | N | C2 | N5 | 179.2° | 180.0° |
| N | C1 | C | H1 | 179.5° | 179.9° |
| C4 | C3 | C2 | N | 0.5° | 0.0° |
| C4 | C3 | C2 | C8 | 178.6° | 179.9° |
| C4 | C3 | C2 | N5 | 178.4° | 179.9° |
| C4 | C3 | C8 | N17 | 1.7° | 0.1° |
| C4 | C3 | C8 | C7 | 178.3° | 179.9° |
| C3 | C4 | C | H1 | 179.6° | 179.9° |
| N | C2 | C3 | N5 | 178.9° | 180.0° |
| N | C2 | C3 | C8 | 179.1° | 180.0° |
| N | C2 | N5 | C9 | 10.4° | 0.0° |
| N | C2 | N5 | C6 | 179.6° | 179.9° |
| C2 | N | C1 | H2 | 179.2° | 180.0° |
| C2 | C3 | C8 | N17 | 179.7° | 180.0° |
| C2 | C3 | C8 | C7 | 0.3° | 0.0° |
| C3 | C2 | N5 | C9 | 170.7° | 180.0° |
| C3 | C2 | N5 | C6 | 0.7° | 0.0° |
| C2 | C3 | C4 | H3 | 179.1° | 179.9° |
| C8 | C3 | C2 | N5 | 0.2° | 0.0° |
| C3 | C8 | N17 | C7 | 180.0° | 180.0° |
| C3 | C8 | N17 | C16 | 179.7° | 180.0° |
| C3 | C8 | C7 | C6 | 0.7° | 0.0° |
| C3 | C8 | C7 | N15 | 179.7° | 180.0° |
| C8 | C3 | C4 | H3 | 0.5° | 0.2° |
| C3 | C8 | N17 | H4 | 0.3° | 0.0° |
| C2 | N5 | C9 | C6 | 170.9° | 180.0° |
| C2 | N5 | C9 | C10 | 74.8° | 90.2° |
| C2 | N5 | C9 | C14 | 108.7° | 90.2° |
| C2 | N5 | C6 | C7 | 1.1° | 0.0° |
| C2 | N5 | C6 | O | 177.5° | 180.0° |
| C8 | N17 | C16 | H4 | 180.0° | 180.0° |
| C8 | N17 | C16 | O18 | 179.6° | 180.0° |
| C8 | N17 | C16 | N15 | 0.1° | 0.1° |
| N17 | C8 | C7 | C6 | 179.3° | 180.0° |
| N17 | C8 | C7 | N15 | 0.3° | 0.0° |
| C16 | N17 | C8 | C7 | 0.3° | 0.0° |
| N17 | C16 | O18 | N15 | 179.4° | 179.9° |
| N17 | C16 | N15 | C7 | 0.1° | 0.1° |
| N17 | C16 | N15 | C19 | 176.6° | 180.0° |
| C8 | C7 | C6 | N5 | 1.0° | 0.0° |
| C8 | C7 | N15 | C16 | 0.2° | 0.0° |
| C8 | C7 | C6 | N15 | 178.7° | 180.0° |
| C8 | C7 | C6 | O | 177.6° | 180.0° |
| C8 | C7 | N15 | C19 | 176.6° | 180.0° |
| C7 | C8 | N17 | H4 | 179.7° | 180.0° |
| N5 | C9 | C10 | C14 | 176.5° | 179.7° |
| N5 | C9 | C10 | C11 | 177.9° | 180.0° |
| C9 | N5 | C6 | C7 | 171.3° | 180.0° |
| N5 | C9 | C14 | C13 | 178.7° | 179.7° |
| C9 | N5 | C6 | O | 7.4° | 0.0° |
| N5 | C9 | C10 | H5 | 2.1° | 0.1° |
| N5 | C9 | C14 | H9 | 1.4° | 0.1° |
| C6 | N5 | C9 | C10 | 96.1° | 89.9° |
| C6 | N5 | C9 | C14 | 80.4° | 89.8° |
| N5 | C6 | C7 | O | 178.7° | 180.0° |
| N5 | C6 | C7 | N15 | 179.7° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C9 | C14 | C13 | 2.2° | 0.6° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | C9 | C14 | H9 | 177.9° | 179.7° |
| C11 | C10 | C9 | C14 | 1.4° | 0.3° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | H7 | 179.3° | 180.0° |
| C9 | C14 | C13 | H9 | 180.0° | 179.7° |
| C9 | C14 | C13 | C12 | 1.4° | 0.6° |
| C14 | C9 | C10 | H5 | 178.6° | 179.7° |
| C9 | C14 | C13 | H8 | 178.6° | 179.6° |
| O18 | C16 | N15 | C7 | 179.4° | 180.0° |
| O18 | C16 | N15 | C19 | 2.9° | 0.1° |
| O18 | C16 | N17 | H4 | 0.4° | 0.1° |
| C16 | N15 | C7 | C6 | 179.0° | 180.0° |
| C16 | N15 | C7 | C19 | 176.4° | 179.9° |
| C16 | N15 | C19 | C20 | 8.8° | 0.1° |
| C16 | N15 | C19 | C23 | 115.5° | 120.1° |
| C16 | N15 | C19 | C22 | 122.0° | 119.9° |
| N15 | C16 | N17 | H4 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C6 | C7 | N15 | C19 | 4.6° | 0.0° |
| N15 | C7 | C6 | O | 1.1° | 0.0° |
| C7 | N15 | C19 | C20 | 167.0° | 179.9° |
| C7 | N15 | C19 | C23 | 68.8° | 60.0° |
| C7 | N15 | C19 | C22 | 53.7° | 60.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.8° |
| C14 | C13 | C12 | H7 | 180.0° | 179.7° |
| C13 | C12 | C11 | H6 | 179.3° | 180.0° |
| C12 | C13 | C14 | H9 | 178.6° | 179.8° |
| N15 | C19 | C20 | C23 | 127.0° | 120.0° |
| N15 | C19 | C20 | C22 | 120.1° | 120.0° |
| N15 | C19 | C23 | C22 | 124.6° | 120.0° |
| N15 | C19 | C20 | O21 | 73.3° | 180.0° |
| N15 | C19 | C20 | H10 | 47.1° | 60.1° |
| N15 | C19 | C20 | H11 | 166.3° | 60.0° |
| N15 | C19 | C22 | H13 | 180.0° | 60.0° |
| N15 | C19 | C22 | H14 | 60.0° | 180.0° |
| N15 | C19 | C22 | H15 | 60.0° | 60.0° |
| N15 | C19 | C23 | H16 | 180.0° | 60.0° |
| N15 | C19 | C23 | H17 | 60.0° | 180.0° |
| N15 | C19 | C23 | H18 | 60.0° | 60.0° |
| C20 | C19 | C23 | C22 | 107.5° | 120.0° |
| C19 | C20 | O21 | H10 | 120.4° | 120.0° |
| C19 | C20 | O21 | H11 | 120.4° | 120.0° |
| C19 | C20 | H10 | H11 | 118.9° | 120.1° |
| C19 | C20 | O21 | H12 | 74.7° | 180.0° |
| C20 | C19 | C22 | H13 | 58.1° | 180.0° |
| C20 | C19 | C22 | H14 | 61.9° | 60.0° |
| C20 | C19 | C22 | H15 | 178.1° | 60.0° |
| C20 | C19 | C23 | H16 | 52.2° | 60.1° |
| C20 | C19 | C23 | H17 | 172.2° | 60.0° |
| C20 | C19 | C23 | H18 | 67.8° | 180.0° |
| C23 | C19 | C20 | O21 | 53.7° | 59.9° |
| C23 | C19 | C20 | H10 | 174.1° | 60.0° |
| C23 | C19 | C20 | H11 | 66.7° | 180.0° |
| C23 | C19 | C22 | H13 | 54.7° | 60.0° |
| C23 | C19 | C22 | H14 | 174.7° | 60.0° |
| C23 | C19 | C22 | H15 | 65.3° | 180.0° |
| C19 | C23 | H16 | H17 | 120.0° | 120.0° |
| C19 | C23 | H16 | H18 | 120.0° | 119.9° |
| C19 | C23 | H17 | H18 | 120.0° | 120.0° |
| C22 | C19 | C20 | O21 | 166.6° | 60.0° |
| C22 | C19 | C20 | H10 | 73.0° | 179.9° |
| C22 | C19 | C20 | H11 | 46.3° | 60.0° |
| C19 | C22 | H13 | H14 | 120.0° | 120.0° |
| C19 | C22 | H13 | H15 | 120.0° | 120.0° |
| C19 | C22 | H14 | H15 | 120.0° | 120.0° |
| C22 | C19 | C23 | H16 | 55.4° | 180.0° |
| C22 | C19 | C23 | H17 | 64.6° | 60.0° |
| C22 | C19 | C23 | H18 | 175.3° | 60.0° |
| O21 | C20 | H10 | H11 | 118.9° | 120.0° |
| H1 | C | C1 | H2 | 0.5° | 0.0° |
| H1 | C | C4 | H3 | 0.4° | 0.1° |
| H5 | C10 | C11 | H6 | 0.0° | 0.0° |
| H6 | C11 | C12 | H7 | 0.7° | 0.0° |
| H7 | C12 | C13 | H8 | 0.1° | 0.1° |
| H8 | C13 | C14 | H9 | 1.4° | 0.1° |
| H10 | C20 | O21 | H12 | 45.7° | 60.1° |
| H11 | C20 | O21 | H12 | 164.9° | 59.9° |
| H13 | C22 | H14 | H15 | 120.0° | 120.1° |
| H16 | C23 | H17 | H18 | 119.9° | 120.0° |
