P7R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.39Å | |
| C2 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.37Å | |
| C5 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N3 | sing | 1.40Å | 1.41Å | |
| C16 | N | sing | 1.39Å | 1.40Å | |
| C1 | N | sing | 1.35Å | 1.39Å | |
| C1 | O | doub | 1.22Å | 1.22Å | |
| CL | C13 | sing | 1.74Å | 1.74Å | |
| N3 | C6 | sing | 1.35Å | 1.35Å | |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C15 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| O2 | C9 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | C4 | 117.8° | 122.2° |
| N2 | C3 | C2 | 123.0° | 120.5° |
| N2 | C3 | H12 | 118.5° | 119.8° |
| N2 | C4 | C5 | 123.6° | 120.9° |
| N2 | C4 | H3 | 118.2° | 119.5° |
| C3 | C2 | N1 | 133.5° | 134.2° |
| C3 | C2 | C16 | 118.9° | 119.1° |
| C2 | C3 | H12 | 118.5° | 119.7° |
| C4 | C5 | C16 | 118.0° | 118.7° |
| C4 | C5 | N3 | 120.1° | 120.6° |
| C5 | C4 | H3 | 118.2° | 119.5° |
| N1 | C2 | C16 | 107.6° | 106.7° |
| C2 | N1 | C1 | 110.1° | 108.3° |
| C2 | N1 | H1 | 124.9° | 125.9° |
| C2 | C16 | C5 | 118.8° | 118.5° |
| C2 | C16 | N | 106.4° | 107.0° |
| N1 | C1 | N | 106.3° | 109.7° |
| N1 | C1 | O | 127.7° | 125.2° |
| C1 | N1 | H1 | 124.9° | 125.8° |
| C16 | C5 | N3 | 121.9° | 120.6° |
| C5 | C16 | N | 134.7° | 134.5° |
| C5 | N3 | C6 | 126.7° | 120.0° |
| C5 | N3 | H2 | 116.6° | 120.0° |
| C16 | N | C1 | 109.6° | 108.3° |
| C16 | N | C | 127.5° | 125.8° |
| N | C1 | O | 126.0° | 125.2° |
| C1 | N | C | 122.9° | 125.8° |
| CL | C13 | C14 | 118.8° | 120.0° |
| CL | C13 | C12 | 119.3° | 120.0° |
| N3 | C6 | O1 | 123.5° | 120.0° |
| N3 | C6 | C7 | 114.2° | 120.0° |
| C6 | N3 | H2 | 116.7° | 120.0° |
| O1 | C6 | C7 | 122.2° | 120.0° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.4° | 109.4° |
| C6 | C7 | C15 | 106.6° | 109.4° |
| C6 | C7 | C8 | 109.5° | 109.4° |
| C6 | C7 | H4 | 108.7° | 109.5° |
| C14 | C13 | C12 | 121.8° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.3° |
| C13 | C14 | H9 | 120.2° | 119.8° |
| C13 | C12 | C11 | 119.2° | 120.0° |
| C13 | C12 | H7 | 120.4° | 120.0° |
| C14 | C15 | C7 | 122.1° | 118.8° |
| C14 | C15 | C10 | 118.4° | 119.8° |
| C15 | C14 | H9 | 120.2° | 119.8° |
| C12 | C11 | C10 | 119.3° | 120.2° |
| C11 | C12 | H7 | 120.4° | 120.0° |
| C12 | C11 | H8 | 120.3° | 119.9° |
| C15 | C7 | C8 | 114.7° | 109.7° |
| C7 | C15 | C10 | 119.3° | 121.4° |
| C15 | C7 | H4 | 108.9° | 109.4° |
| C7 | C8 | C9 | 112.2° | 108.3° |
| C8 | C7 | H4 | 108.3° | 109.4° |
| C7 | C8 | H5 | 108.8° | 109.7° |
| C7 | C8 | H6 | 108.8° | 109.7° |
| C15 | C10 | C11 | 121.5° | 119.7° |
| C15 | C10 | O2 | 122.0° | 121.8° |
| C11 | C10 | O2 | 116.5° | 118.5° |
| C10 | C11 | H8 | 120.3° | 119.9° |
| C10 | O2 | C9 | 113.1° | 117.9° |
| C8 | C9 | O2 | 112.8° | 108.4° |
| C9 | C8 | H5 | 108.8° | 109.7° |
| C9 | C8 | H6 | 108.8° | 109.7° |
| C8 | C9 | H10 | 108.6° | 109.7° |
| C8 | C9 | H11 | 108.6° | 109.7° |
| O2 | C9 | H10 | 108.6° | 109.6° |
| O2 | C9 | H11 | 108.6° | 109.7° |
| H5 | C8 | H6 | 109.5° | 109.7° |
| H10 | C9 | H11 | 109.4° | 109.7° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C2 | H12 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 1.3° | 0.7° |
| N2 | C3 | C2 | N1 | 175.9° | 180.0° |
| N2 | C3 | C2 | C16 | 0.9° | 0.0° |
| C3 | N2 | C4 | H3 | 178.7° | 179.9° |
| C4 | N2 | C3 | C2 | 0.1° | 0.3° |
| N2 | C4 | C5 | H3 | 180.0° | 179.3° |
| N2 | C4 | C5 | C16 | 1.5° | 0.7° |
| N2 | C4 | C5 | N3 | 175.7° | 179.9° |
| C4 | N2 | C3 | H12 | 179.9° | 179.7° |
| C3 | C2 | N1 | C16 | 177.0° | 180.0° |
| C3 | C2 | N1 | C1 | 176.8° | 180.0° |
| C3 | C2 | C16 | C5 | 0.6° | 0.1° |
| C3 | C2 | C16 | N | 177.6° | 179.8° |
| C3 | C2 | N1 | H1 | 3.2° | 0.3° |
| C4 | C5 | C16 | C2 | 0.5° | 0.4° |
| C4 | C5 | C16 | N3 | 177.2° | 179.4° |
| C4 | C5 | C16 | N | 175.4° | 180.0° |
| C4 | C5 | N3 | C6 | 68.7° | 30.6° |
| C4 | C5 | N3 | H2 | 111.3° | 149.5° |
| C2 | N1 | C1 | H1 | 180.0° | 179.7° |
| N1 | C2 | C16 | C5 | 176.9° | 179.9° |
| N1 | C2 | C16 | N | 0.1° | 0.2° |
| C2 | N1 | C1 | N | 0.4° | 0.3° |
| C2 | N1 | C1 | O | 178.6° | 179.8° |
| N1 | C2 | C3 | H12 | 4.1° | 0.0° |
| C16 | C2 | N1 | C1 | 0.2° | 0.0° |
| C2 | C16 | C5 | N | 175.9° | 179.6° |
| C2 | C16 | C5 | N3 | 176.6° | 179.8° |
| C2 | C16 | N | C1 | 0.3° | 0.4° |
| C2 | C16 | N | C | 178.3° | 179.7° |
| C16 | C2 | N1 | H1 | 179.8° | 179.7° |
| C16 | C2 | C3 | H12 | 179.2° | 180.0° |
| N1 | C1 | N | C16 | 0.5° | 0.5° |
| N1 | C1 | N | O | 179.1° | 179.9° |
| N1 | C1 | N | C | 178.2° | 179.7° |
| C5 | C16 | N | C1 | 176.0° | 180.0° |
| C16 | C5 | N3 | C6 | 108.4° | 148.8° |
| C5 | C16 | N | C | 5.4° | 0.1° |
| C16 | C5 | N3 | H2 | 71.6° | 31.2° |
| C16 | C5 | C4 | H3 | 178.4° | 180.0° |
| N3 | C5 | C16 | N | 7.4° | 0.7° |
| C5 | N3 | C6 | H2 | 180.0° | 180.0° |
| C5 | N3 | C6 | O1 | 5.3° | 5.3° |
| C5 | N3 | C6 | C7 | 173.2° | 174.7° |
| N3 | C5 | C4 | H3 | 4.3° | 0.7° |
| C16 | N | C1 | C | 178.7° | 179.9° |
| C16 | N | C1 | O | 178.6° | 179.6° |
| C16 | N | C | H13 | 180.0° | 86.9° |
| C16 | N | C | H14 | 60.0° | 153.1° |
| C16 | N | C | H15 | 60.0° | 33.2° |
| N | C1 | N1 | H1 | 179.6° | 180.0° |
| C1 | N | C | H13 | 1.6° | 93.0° |
| C1 | N | C | H14 | 121.6° | 27.0° |
| C1 | N | C | H15 | 118.4° | 147.0° |
| O | C1 | N | C | 2.7° | 0.2° |
| O | C1 | N1 | H1 | 1.3° | 0.1° |
| CL | C13 | C14 | C12 | 178.9° | 180.0° |
| CL | C13 | C14 | C15 | 179.1° | 180.0° |
| CL | C13 | C12 | C11 | 177.9° | 179.9° |
| CL | C13 | C12 | H7 | 2.1° | 0.1° |
| CL | C13 | C14 | H9 | 1.0° | 0.0° |
| N3 | C6 | O1 | C7 | 178.3° | 180.0° |
| N3 | C6 | C7 | C15 | 150.5° | 77.4° |
| N3 | C6 | C7 | C8 | 84.8° | 162.4° |
| N3 | C6 | C7 | H4 | 33.4° | 42.5° |
| O1 | C6 | C7 | C15 | 31.0° | 102.6° |
| O1 | C6 | C7 | C8 | 93.6° | 17.6° |
| O1 | C6 | N3 | H2 | 174.7° | 174.7° |
| O1 | C6 | C7 | H4 | 148.2° | 137.4° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 119.9° |
| C6 | C7 | C15 | C14 | 71.7° | 42.3° |
| C6 | C7 | C15 | C8 | 121.4° | 120.1° |
| C6 | C7 | C15 | H4 | 117.0° | 120.0° |
| C6 | C7 | C8 | H4 | 118.4° | 119.9° |
| C6 | C7 | C15 | C10 | 104.5° | 137.7° |
| C6 | C7 | C8 | C9 | 128.2° | 168.2° |
| C7 | C6 | N3 | H2 | 6.9° | 5.3° |
| C6 | C7 | C8 | H5 | 7.7° | 48.5° |
| C6 | C7 | C8 | H6 | 111.5° | 72.1° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.0° | 0.0° |
| C13 | C14 | C15 | C7 | 174.9° | 179.8° |
| C13 | C14 | C15 | C10 | 1.3° | 0.2° |
| C14 | C13 | C12 | H7 | 179.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C13 | C12 | C11 | H8 | 179.1° | 180.0° |
| C12 | C13 | C14 | H9 | 179.9° | 180.0° |
| C14 | C15 | C7 | C10 | 176.1° | 180.0° |
| C14 | C15 | C7 | C8 | 166.9° | 162.4° |
| C14 | C15 | C10 | C11 | 1.4° | 0.2° |
| C14 | C15 | C10 | O2 | 178.5° | 179.8° |
| C14 | C15 | C7 | H4 | 45.4° | 77.7° |
| C12 | C11 | C10 | C15 | 0.3° | 0.1° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | O2 | 179.6° | 179.9° |
| C15 | C7 | C8 | H4 | 121.9° | 120.0° |
| C7 | C15 | C10 | C11 | 174.9° | 179.8° |
| C7 | C15 | C10 | O2 | 5.2° | 0.2° |
| C15 | C7 | C8 | C9 | 8.4° | 48.2° |
| C15 | C7 | C8 | H5 | 112.0° | 71.5° |
| C15 | C7 | C8 | H6 | 128.8° | 167.8° |
| C7 | C15 | C14 | H9 | 5.1° | 0.2° |
| C8 | C7 | C15 | C10 | 16.9° | 17.7° |
| C7 | C8 | C9 | H5 | 120.4° | 119.7° |
| C7 | C8 | C9 | H6 | 120.4° | 119.7° |
| C7 | C8 | C9 | O2 | 45.5° | 64.7° |
| C7 | C8 | H5 | H6 | 118.7° | 120.6° |
| C7 | C8 | C9 | H10 | 166.0° | 175.6° |
| C7 | C8 | C9 | H11 | 75.0° | 55.0° |
| C15 | C10 | C11 | O2 | 179.9° | 180.0° |
| C15 | C10 | O2 | C9 | 33.5° | 17.0° |
| C10 | C15 | C7 | H4 | 138.5° | 102.3° |
| C15 | C10 | C11 | H8 | 179.7° | 179.9° |
| C10 | C15 | C14 | H9 | 178.7° | 179.9° |
| C11 | C10 | O2 | C9 | 146.4° | 163.0° |
| C10 | C11 | C12 | H7 | 179.1° | 180.0° |
| C10 | O2 | C9 | C8 | 59.5° | 49.1° |
| O2 | C10 | C11 | H8 | 0.4° | 0.1° |
| C10 | O2 | C9 | H10 | 180.0° | 168.9° |
| C10 | O2 | C9 | H11 | 61.0° | 70.6° |
| C8 | C9 | O2 | H10 | 120.5° | 119.8° |
| C8 | C9 | O2 | H11 | 120.5° | 119.7° |
| C9 | C8 | C7 | H4 | 113.4° | 71.8° |
| C9 | C8 | H5 | H6 | 118.8° | 120.6° |
| C8 | C9 | H10 | H11 | 118.4° | 120.6° |
| O2 | C9 | C8 | H5 | 74.9° | 55.0° |
| O2 | C9 | C8 | H6 | 165.9° | 175.6° |
| O2 | C9 | H10 | H11 | 118.5° | 120.5° |
| H4 | C7 | C8 | H5 | 126.1° | 168.5° |
| H4 | C7 | C8 | H6 | 6.9° | 47.9° |
| H5 | C8 | C9 | H10 | 45.6° | 64.7° |
| H5 | C8 | C9 | H11 | 164.6° | 174.7° |
| H6 | C8 | C9 | H10 | 73.6° | 55.9° |
| H6 | C8 | C9 | H11 | 45.4° | 64.7° |
| H7 | C12 | C11 | H8 | 0.9° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.1° |
