P4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.44Å | |
| C17 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| N1 | C8 | sing | 1.35Å | 1.39Å | |
| N1 | C7 | sing | 1.34Å | 1.40Å | |
| O2 | C8 | doub | 1.21Å | 1.22Å | |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| C8 | C6 | sing | 1.51Å | 1.54Å | |
| C16 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | N | sing | 1.35Å | 1.35Å | |
| C | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C6 | sing | 1.47Å | 1.46Å | |
| C18 | C6 | sing | 1.50Å | 1.52Å | |
| C18 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.37Å | |
| C5 | C4 | sing | 1.54Å | 1.51Å | |
| C4 | O | sing | 1.43Å | 1.43Å | |
| 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 | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N2 | C10 | 117.5° | 122.9° |
| N2 | C11 | C12 | 124.3° | 120.0° |
| N2 | C11 | H14 | 117.9° | 120.0° |
| N2 | C10 | C9 | 124.6° | 121.8° |
| N2 | C10 | H5 | 117.7° | 119.2° |
| C11 | C12 | C13 | 123.2° | 122.0° |
| C11 | C12 | C17 | 117.7° | 118.6° |
| C12 | C11 | H14 | 117.8° | 120.0° |
| C10 | C9 | C17 | 118.4° | 118.5° |
| C10 | C9 | N1 | 120.7° | 120.7° |
| C9 | C10 | H5 | 117.7° | 119.1° |
| C13 | C12 | C17 | 119.1° | 119.3° |
| C12 | C13 | C14 | 120.5° | 119.5° |
| C12 | C13 | H6 | 119.8° | 120.3° |
| C12 | C17 | C9 | 117.6° | 118.2° |
| C12 | C17 | C16 | 118.0° | 119.6° |
| C13 | C14 | C15 | 120.7° | 121.0° |
| C14 | C13 | H6 | 119.7° | 120.2° |
| C13 | C14 | H13 | 119.7° | 119.5° |
| C17 | C9 | N1 | 119.0° | 120.7° |
| C9 | C17 | C16 | 124.4° | 122.2° |
| C9 | N1 | C8 | 123.4° | 124.2° |
| C9 | N1 | C7 | 124.9° | 124.2° |
| C17 | C16 | C15 | 121.0° | 119.5° |
| C17 | C16 | H12 | 119.5° | 120.3° |
| C14 | C15 | C16 | 120.6° | 121.0° |
| C14 | C15 | H7 | 119.7° | 119.5° |
| C15 | C14 | H13 | 119.7° | 119.5° |
| CL | C | C19 | 119.0° | 120.0° |
| CL | C | C1 | 118.9° | 120.0° |
| C8 | N1 | C7 | 111.5° | 111.6° |
| N1 | C8 | O2 | 127.0° | 127.2° |
| N1 | C8 | C6 | 106.5° | 105.5° |
| N1 | C7 | O1 | 125.5° | 123.8° |
| N1 | C7 | N | 107.1° | 112.4° |
| O2 | C8 | C6 | 126.4° | 127.3° |
| O1 | C7 | N | 127.3° | 123.8° |
| C8 | C6 | N | 100.2° | 104.1° |
| C8 | C6 | C18 | 107.8° | 110.4° |
| C8 | C6 | C5 | 108.8° | 110.4° |
| C16 | C15 | H7 | 119.7° | 119.5° |
| C15 | C16 | H12 | 119.5° | 120.2° |
| C7 | N | C6 | 113.4° | 106.4° |
| C7 | N | H11 | 123.3° | 126.8° |
| C19 | C | C1 | 122.0° | 120.0° |
| C | C19 | C18 | 119.4° | 120.3° |
| C | C19 | H10 | 120.3° | 119.9° |
| C | C1 | C2 | 119.3° | 119.9° |
| C | C1 | H9 | 120.3° | 120.1° |
| C19 | C18 | C6 | 121.2° | 119.1° |
| C19 | C18 | C3 | 118.0° | 119.8° |
| C18 | C19 | H10 | 120.3° | 119.8° |
| C1 | C2 | C3 | 119.3° | 120.3° |
| C1 | C2 | H8 | 120.3° | 119.8° |
| C2 | C1 | H9 | 120.4° | 120.0° |
| N | C6 | C18 | 116.5° | 110.6° |
| N | C6 | C5 | 110.9° | 110.5° |
| C6 | N | H11 | 123.3° | 126.8° |
| C6 | C18 | C3 | 120.7° | 121.1° |
| C18 | C6 | C5 | 111.7° | 110.7° |
| C18 | C3 | C2 | 121.9° | 119.7° |
| C18 | C3 | O | 122.7° | 121.6° |
| C6 | C5 | C4 | 111.9° | 108.3° |
| C6 | C5 | H3 | 108.8° | 109.8° |
| C6 | C5 | H4 | 108.9° | 109.7° |
| C2 | C3 | O | 115.4° | 118.7° |
| C3 | C2 | H8 | 120.3° | 119.9° |
| C3 | O | C4 | 113.7° | 118.1° |
| C5 | C4 | O | 111.2° | 108.4° |
| C5 | C4 | H1 | 109.0° | 109.6° |
| C5 | C4 | H2 | 109.0° | 109.8° |
| C4 | C5 | H3 | 108.9° | 109.7° |
| C4 | C5 | H4 | 108.9° | 109.6° |
| O | C4 | H1 | 109.1° | 109.7° |
| O | C4 | H2 | 109.1° | 109.7° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H3 | C5 | H4 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C11 | C12 | H14 | 180.0° | 179.7° |
| C11 | N2 | C10 | C9 | 0.4° | 0.0° |
| N2 | C11 | C12 | C13 | 178.6° | 179.7° |
| N2 | C11 | C12 | C17 | 0.4° | 0.8° |
| C11 | N2 | C10 | H5 | 179.6° | 179.7° |
| C10 | N2 | C11 | C12 | 0.2° | 0.5° |
| N2 | C10 | C9 | H5 | 180.0° | 179.7° |
| N2 | C10 | C9 | C17 | 0.0° | 0.3° |
| N2 | C10 | C9 | N1 | 164.2° | 179.8° |
| C10 | N2 | C11 | H14 | 179.8° | 179.8° |
| C11 | C12 | C13 | C17 | 179.0° | 179.5° |
| C11 | C12 | C13 | C14 | 178.7° | 179.5° |
| C11 | C12 | C17 | C9 | 0.7° | 0.5° |
| C11 | C12 | C17 | C16 | 179.8° | 179.5° |
| C11 | C12 | C13 | H6 | 1.3° | 0.5° |
| C10 | C9 | C17 | C12 | 0.6° | 0.0° |
| C10 | C9 | C17 | N1 | 164.5° | 180.0° |
| C10 | C9 | C17 | C16 | 179.6° | 180.0° |
| C10 | C9 | N1 | C8 | 83.3° | 90.0° |
| C10 | C9 | N1 | C7 | 102.7° | 89.7° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C13 | C12 | C17 | C9 | 178.3° | 180.0° |
| C13 | C12 | C17 | C16 | 0.8° | 0.0° |
| C12 | C13 | C14 | C15 | 1.0° | 0.0° |
| C12 | C13 | C14 | H13 | 179.0° | 180.0° |
| C13 | C12 | C11 | H14 | 1.4° | 0.0° |
| C17 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C17 | C9 | C16 | 179.0° | 180.0° |
| C12 | C17 | C9 | N1 | 165.1° | 180.0° |
| C12 | C17 | C16 | C15 | 1.1° | 0.0° |
| C17 | C12 | C13 | H6 | 179.8° | 180.0° |
| C12 | C17 | C16 | H12 | 178.9° | 180.0° |
| C17 | C12 | C11 | H14 | 179.6° | 179.6° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C13 | C14 | C15 | H7 | 179.4° | 180.0° |
| C17 | C9 | N1 | C8 | 80.8° | 90.0° |
| C17 | C9 | N1 | C7 | 93.2° | 90.2° |
| C9 | C17 | C16 | C15 | 177.9° | 180.0° |
| C17 | C9 | C10 | H5 | 180.0° | 179.9° |
| C9 | C17 | C16 | H12 | 2.1° | 0.1° |
| N1 | C9 | C17 | C16 | 15.9° | 0.0° |
| C9 | N1 | C8 | C7 | 174.7° | 179.8° |
| C9 | N1 | C8 | O2 | 15.7° | 0.2° |
| C9 | N1 | C7 | O1 | 1.2° | 0.2° |
| C9 | N1 | C8 | C6 | 167.6° | 179.8° |
| C9 | N1 | C7 | N | 174.8° | 179.8° |
| N1 | C9 | C10 | H5 | 15.8° | 0.1° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | H7 | 179.6° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | H6 | 179.0° | 180.0° |
| C14 | C15 | C16 | H12 | 179.6° | 180.0° |
| CL | C | C19 | C1 | 176.3° | 180.0° |
| CL | C | C19 | C18 | 174.0° | 180.0° |
| CL | C | C1 | C2 | 172.9° | 179.9° |
| CL | C | C1 | H9 | 7.1° | 0.1° |
| CL | C | C19 | H10 | 6.0° | 0.1° |
| N1 | C8 | O2 | C6 | 176.0° | 179.9° |
| C8 | N1 | C7 | O1 | 175.8° | 180.0° |
| C8 | N1 | C7 | N | 0.1° | 0.0° |
| N1 | C8 | C6 | N | 10.8° | 0.0° |
| N1 | C8 | C6 | C18 | 133.1° | 118.7° |
| N1 | C8 | C6 | C5 | 105.6° | 118.7° |
| C7 | N1 | C8 | O2 | 169.5° | 180.0° |
| N1 | C7 | O1 | N | 175.1° | 180.0° |
| C7 | N1 | C8 | C6 | 7.1° | 0.0° |
| N1 | C7 | N | C6 | 8.1° | 0.0° |
| N1 | C7 | N | H11 | 172.0° | 179.9° |
| O2 | C8 | C6 | N | 165.9° | 180.0° |
| O2 | C8 | C6 | C18 | 43.6° | 61.3° |
| O2 | C8 | C6 | C5 | 77.7° | 61.4° |
| O1 | C7 | N | C6 | 167.8° | 180.0° |
| O1 | C7 | N | H11 | 12.2° | 0.0° |
| C8 | C6 | N | C7 | 11.6° | 0.0° |
| C8 | C6 | C18 | C19 | 66.7° | 74.5° |
| C8 | C6 | N | C18 | 115.9° | 118.6° |
| C8 | C6 | N | C5 | 114.8° | 118.5° |
| C8 | C6 | C18 | C5 | 119.5° | 122.5° |
| C8 | C6 | C18 | C3 | 109.9° | 105.6° |
| C8 | C6 | C5 | C4 | 85.4° | 75.5° |
| C8 | C6 | C5 | H3 | 35.0° | 164.8° |
| C8 | C6 | C5 | H4 | 154.2° | 44.1° |
| C8 | C6 | N | H11 | 168.4° | 180.0° |
| C16 | C15 | C14 | H13 | 179.4° | 180.0° |
| C7 | N | C6 | H11 | 180.0° | 179.9° |
| C7 | N | C6 | C18 | 127.6° | 118.5° |
| C7 | N | C6 | C5 | 103.1° | 118.5° |
| C | C19 | C18 | H10 | 180.0° | 179.9° |
| C19 | C | C1 | C2 | 3.4° | 0.1° |
| C | C19 | C18 | C6 | 175.7° | 179.9° |
| C | C19 | C18 | C3 | 1.0° | 0.2° |
| C19 | C | C1 | H9 | 176.6° | 179.9° |
| C1 | C | C19 | C18 | 2.3° | 0.0° |
| C | C1 | C2 | H9 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 1.1° | 0.1° |
| C | C1 | C2 | H8 | 178.9° | 180.0° |
| C1 | C | C19 | H10 | 177.7° | 179.9° |
| C19 | C18 | C6 | N | 44.8° | 40.2° |
| C19 | C18 | C6 | C3 | 176.6° | 179.9° |
| C19 | C18 | C6 | C5 | 173.8° | 163.0° |
| C19 | C18 | C3 | C2 | 3.2° | 0.3° |
| C19 | C18 | C3 | O | 175.1° | 179.6° |
| C1 | C2 | C3 | C18 | 2.2° | 0.3° |
| C1 | C2 | C3 | H8 | 180.0° | 179.9° |
| C1 | C2 | C3 | O | 176.3° | 179.6° |
| N | C6 | C18 | C5 | 128.9° | 122.8° |
| N | C6 | C18 | C3 | 138.6° | 139.8° |
| N | C6 | C5 | C4 | 165.3° | 169.9° |
| N | C6 | C5 | H3 | 74.3° | 50.2° |
| N | C6 | C5 | H4 | 45.0° | 70.5° |
| C6 | C18 | C3 | C2 | 173.5° | 179.8° |
| C6 | C18 | C3 | O | 8.2° | 0.4° |
| C18 | C6 | C5 | C4 | 33.5° | 47.0° |
| C18 | C6 | C5 | H3 | 153.9° | 72.7° |
| C18 | C6 | C5 | H4 | 86.8° | 166.7° |
| C6 | C18 | C19 | H10 | 4.3° | 0.2° |
| C18 | C6 | N | H11 | 52.5° | 61.4° |
| C3 | C18 | C6 | C5 | 9.6° | 16.9° |
| C18 | C3 | C2 | O | 178.5° | 179.9° |
| C18 | C3 | O | C4 | 31.7° | 17.8° |
| C18 | C3 | C2 | H8 | 177.8° | 179.8° |
| C3 | C18 | C19 | H10 | 179.0° | 179.8° |
| C6 | C5 | C4 | H3 | 120.4° | 119.8° |
| C6 | C5 | C4 | H4 | 120.4° | 119.7° |
| C6 | C5 | C4 | O | 57.8° | 63.7° |
| C6 | C5 | C4 | H1 | 62.5° | 56.0° |
| C6 | C5 | C4 | H2 | 178.1° | 176.5° |
| C6 | C5 | H3 | H4 | 118.9° | 120.6° |
| C5 | C6 | N | H11 | 76.8° | 61.5° |
| C2 | C3 | O | C4 | 149.8° | 162.3° |
| C3 | C2 | C1 | H9 | 178.9° | 180.0° |
| C3 | O | C4 | C5 | 56.2° | 49.5° |
| C3 | O | C4 | H1 | 64.0° | 70.2° |
| C3 | O | C4 | H2 | 176.5° | 169.3° |
| O | C3 | C2 | H8 | 3.7° | 0.3° |
| C5 | C4 | O | H1 | 120.3° | 119.7° |
| C5 | C4 | O | H2 | 120.3° | 119.9° |
| C5 | C4 | H1 | H2 | 119.2° | 120.6° |
| C4 | C5 | H3 | H4 | 118.9° | 120.5° |
| O | C4 | H1 | H2 | 119.2° | 120.5° |
| O | C4 | C5 | H3 | 178.2° | 56.1° |
| O | C4 | C5 | H4 | 62.5° | 176.6° |
| H1 | C4 | C5 | H3 | 57.9° | 175.8° |
| H1 | C4 | C5 | H4 | 177.2° | 63.7° |
| H2 | C4 | C5 | H3 | 61.6° | 63.7° |
| H2 | C4 | C5 | H4 | 57.7° | 56.8° |
| H6 | C13 | C14 | H13 | 1.0° | 0.1° |
| H7 | C15 | C16 | H12 | 0.4° | 0.1° |
| H7 | C15 | C14 | H13 | 0.6° | 0.1° |
| H8 | C2 | C1 | H9 | 1.1° | 0.0° |
