4RP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.37Å | Aromatic |
| C10 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.36Å | 1.35Å | Aromatic |
| N4 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.33Å | |
| N1 | C8 | sing | 1.46Å | 1.45Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.47Å | 1.47Å | |
| C15 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.75Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| N | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 118.9° | 119.4° |
| C12 | C13 | N3 | 123.9° | 121.4° |
| C13 | C12 | H14 | 120.6° | 120.3° |
| C12 | C13 | H15 | 118.1° | 119.3° |
| C12 | C11 | C10 | 117.4° | 118.2° |
| C12 | C11 | H12 | 121.3° | 120.9° |
| C11 | C12 | H14 | 120.6° | 120.3° |
| C13 | N3 | C14 | 117.0° | 121.6° |
| N3 | C13 | H15 | 118.0° | 119.3° |
| C11 | C10 | C14 | 120.7° | 119.5° |
| C11 | C10 | N2 | 133.4° | 134.2° |
| C10 | C11 | H12 | 121.3° | 120.9° |
| N3 | C14 | C10 | 122.2° | 119.9° |
| N3 | C14 | N4 | 127.1° | 133.2° |
| C14 | C10 | N2 | 105.3° | 106.3° |
| C10 | C14 | N4 | 110.5° | 106.9° |
| C10 | N2 | C9 | 107.0° | 107.2° |
| C10 | N2 | H13 | 126.5° | 126.4° |
| C14 | N4 | C9 | 104.8° | 109.7° |
| N2 | C9 | N4 | 112.4° | 109.9° |
| N2 | C9 | N1 | 122.5° | 125.1° |
| C9 | N2 | H13 | 126.4° | 126.4° |
| N4 | C9 | N1 | 125.1° | 125.0° |
| C9 | N1 | C8 | 125.2° | 120.0° |
| C9 | N1 | H9 | 105.4° | 120.0° |
| N1 | C8 | C7 | 111.3° | 109.5° |
| C8 | N1 | H9 | 105.4° | 120.0° |
| N1 | C8 | H10 | 109.0° | 109.5° |
| N1 | C8 | H11 | 109.0° | 109.4° |
| C8 | C7 | C6 | 115.1° | 109.5° |
| C8 | C7 | H7 | 108.0° | 109.5° |
| C8 | C7 | H8 | 108.1° | 109.5° |
| C7 | C8 | H10 | 109.0° | 109.6° |
| C7 | C8 | H11 | 109.0° | 109.5° |
| C7 | C6 | N | 112.0° | 109.5° |
| C7 | C6 | H5 | 108.9° | 109.5° |
| C7 | C6 | H6 | 108.8° | 109.5° |
| C6 | C7 | H7 | 108.1° | 109.4° |
| C6 | C7 | H8 | 108.1° | 109.4° |
| C6 | N | C5 | 113.4° | 111.0° |
| N | C6 | H5 | 108.8° | 109.5° |
| N | C6 | H6 | 108.8° | 109.4° |
| C6 | N | H17 | 108.5° | 111.0° |
| N | C5 | C4 | 113.7° | 109.4° |
| N | C5 | H3 | 108.4° | 109.4° |
| N | C5 | H4 | 108.4° | 109.5° |
| C5 | N | H17 | 108.5° | 111.1° |
| C | C15 | C4 | 119.6° | 120.0° |
| C15 | C | C1 | 121.9° | 120.0° |
| C15 | C | CL | 119.3° | 120.0° |
| C | C15 | H16 | 120.2° | 120.1° |
| C15 | C4 | C3 | 119.1° | 120.1° |
| C15 | C4 | C5 | 121.5° | 120.0° |
| C4 | C15 | H16 | 120.2° | 120.0° |
| C1 | C | CL | 118.9° | 120.0° |
| C | C1 | C2 | 117.6° | 120.0° |
| C | C1 | H1 | 121.2° | 120.0° |
| C1 | C2 | C3 | 122.1° | 120.0° |
| C1 | C2 | CL1 | 118.9° | 120.0° |
| C2 | C1 | H1 | 121.2° | 120.0° |
| C3 | C4 | C5 | 119.3° | 119.9° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C4 | C3 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | 108.4° | 109.5° |
| C4 | C5 | H4 | 108.4° | 109.5° |
| C3 | C2 | CL1 | 118.8° | 120.0° |
| C2 | C3 | H2 | 120.2° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H14 | 180.0° | 179.9° |
| C12 | C13 | N3 | H15 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.4° | 0.1° |
| C12 | C13 | N3 | C14 | 0.3° | 0.1° |
| C13 | C12 | C11 | H12 | 179.6° | 180.0° |
| C11 | C12 | C13 | N3 | 0.6° | 0.1° |
| C12 | C11 | C10 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | C14 | 0.7° | 0.1° |
| C12 | C11 | C10 | N2 | 171.0° | 179.9° |
| C11 | C12 | C13 | H15 | 179.4° | 180.0° |
| C13 | N3 | C14 | C10 | 1.6° | 0.1° |
| C13 | N3 | C14 | N4 | 172.5° | 180.0° |
| N3 | C13 | C12 | H14 | 179.4° | 180.0° |
| C11 | C10 | C14 | N3 | 1.8° | 0.1° |
| C11 | C10 | C14 | N2 | 172.7° | 179.9° |
| C11 | C10 | C14 | N4 | 173.2° | 180.0° |
| C11 | C10 | N2 | C9 | 171.6° | 179.9° |
| C11 | C10 | N2 | H13 | 8.4° | 0.1° |
| C10 | C11 | C12 | H14 | 179.6° | 180.0° |
| N3 | C14 | C10 | N4 | 175.0° | 179.9° |
| N3 | C14 | C10 | N2 | 174.5° | 180.0° |
| N3 | C14 | N4 | C9 | 174.2° | 179.8° |
| C14 | N3 | C13 | H15 | 179.7° | 180.0° |
| C14 | C10 | N2 | C9 | 0.3° | 0.2° |
| C10 | C14 | N4 | C9 | 0.5° | 0.1° |
| C14 | C10 | C11 | H12 | 179.2° | 180.0° |
| C14 | C10 | N2 | H13 | 179.7° | 179.9° |
| N2 | C10 | C14 | N4 | 0.5° | 0.1° |
| C10 | N2 | C9 | H13 | 180.0° | 179.8° |
| C10 | N2 | C9 | N4 | 0.0° | 0.3° |
| C10 | N2 | C9 | N1 | 179.3° | 180.0° |
| N2 | C10 | C11 | H12 | 9.0° | 0.2° |
| C14 | N4 | C9 | N2 | 0.3° | 0.3° |
| C14 | N4 | C9 | N1 | 179.0° | 179.9° |
| N2 | C9 | N4 | N1 | 179.3° | 179.7° |
| N2 | C9 | N1 | C8 | 179.6° | 0.1° |
| N2 | C9 | N1 | H9 | 57.5° | 179.9° |
| N4 | C9 | N1 | C8 | 0.4° | 179.7° |
| N4 | C9 | N1 | H9 | 121.7° | 0.3° |
| N4 | C9 | N2 | H13 | 180.0° | 179.9° |
| C9 | N1 | C8 | H9 | 122.1° | 180.0° |
| C9 | N1 | C8 | C7 | 178.2° | 180.0° |
| C9 | N1 | C8 | H10 | 61.5° | 59.9° |
| C9 | N1 | C8 | H11 | 58.0° | 60.0° |
| N1 | C9 | N2 | H13 | 0.7° | 0.2° |
| N1 | C8 | C7 | H10 | 120.3° | 120.1° |
| N1 | C8 | C7 | H11 | 120.3° | 120.0° |
| N1 | C8 | C7 | C6 | 75.0° | 180.0° |
| N1 | C8 | C7 | H7 | 45.8° | 60.0° |
| N1 | C8 | C7 | H8 | 164.1° | 60.0° |
| N1 | C8 | H10 | H11 | 119.2° | 119.9° |
| C8 | C7 | C6 | H7 | 120.8° | 120.0° |
| C8 | C7 | C6 | H8 | 120.8° | 120.0° |
| C8 | C7 | C6 | N | 166.3° | 180.0° |
| C8 | C7 | C6 | H5 | 73.3° | 60.1° |
| C8 | C7 | C6 | H6 | 46.0° | 60.0° |
| C8 | C7 | H7 | H8 | 117.4° | 120.0° |
| C7 | C8 | N1 | H9 | 56.1° | 0.0° |
| C7 | C8 | H10 | H11 | 119.1° | 120.0° |
| C7 | C6 | N | H5 | 120.4° | 120.0° |
| C7 | C6 | N | H6 | 120.4° | 120.0° |
| C7 | C6 | N | C5 | 173.5° | 180.0° |
| C7 | C6 | H5 | H6 | 118.8° | 120.0° |
| C6 | C7 | H7 | H8 | 117.5° | 120.0° |
| C6 | C7 | C8 | H10 | 164.7° | 59.9° |
| C6 | C7 | C8 | H11 | 45.3° | 60.0° |
| C7 | C6 | N | H17 | 65.9° | 56.0° |
| C6 | N | C5 | H17 | 120.6° | 124.0° |
| C6 | N | C5 | C4 | 70.4° | 180.0° |
| C6 | N | C5 | H3 | 169.0° | 60.0° |
| C6 | N | C5 | H4 | 50.2° | 60.0° |
| N | C6 | H5 | H6 | 118.8° | 120.0° |
| N | C6 | C7 | H7 | 45.5° | 60.0° |
| N | C6 | C7 | H8 | 72.8° | 60.0° |
| N | C5 | C4 | C15 | 87.9° | 89.9° |
| N | C5 | C4 | C3 | 95.0° | 90.1° |
| N | C5 | C4 | H3 | 120.6° | 120.0° |
| N | C5 | C4 | H4 | 120.6° | 120.1° |
| N | C5 | H3 | H4 | 118.0° | 120.0° |
| C5 | N | C6 | H5 | 53.1° | 60.0° |
| C5 | N | C6 | H6 | 66.2° | 60.1° |
| C | C15 | C4 | H16 | 180.0° | 179.5° |
| C15 | C | C1 | CL | 178.7° | 179.6° |
| C15 | C | C1 | C2 | 1.1° | 0.4° |
| C | C15 | C4 | C3 | 0.5° | 0.3° |
| C | C15 | C4 | C5 | 176.5° | 179.7° |
| C15 | C | C1 | H1 | 178.9° | 179.7° |
| C4 | C15 | C | C1 | 0.6° | 0.5° |
| C4 | C15 | C | CL | 178.1° | 180.0° |
| C15 | C4 | C3 | C5 | 177.1° | 180.0° |
| C15 | C4 | C3 | C2 | 1.0° | 0.0° |
| C15 | C4 | C3 | H2 | 179.0° | 180.0° |
| C15 | C4 | C5 | H3 | 32.7° | 30.0° |
| C15 | C4 | C5 | H4 | 151.5° | 150.0° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 1.6° | 0.2° |
| C | C1 | C2 | CL1 | 174.5° | 179.8° |
| C1 | C | C15 | H16 | 179.5° | 180.0° |
| CL | C | C1 | C2 | 177.6° | 180.0° |
| CL | C | C1 | H1 | 2.4° | 0.1° |
| CL | C | C15 | H16 | 1.9° | 0.4° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C1 | C2 | C3 | CL1 | 176.2° | 180.0° |
| C1 | C2 | C3 | H2 | 178.4° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | CL1 | 174.6° | 180.0° |
| C3 | C4 | C5 | H3 | 144.3° | 150.0° |
| C3 | C4 | C5 | H4 | 25.6° | 30.0° |
| C3 | C4 | C15 | H16 | 179.5° | 179.8° |
| C5 | C4 | C3 | C2 | 176.1° | 180.0° |
| C5 | C4 | C3 | H2 | 3.9° | 0.0° |
| C4 | C5 | H3 | H4 | 118.1° | 120.0° |
| C5 | C4 | C15 | H16 | 3.5° | 0.2° |
| C4 | C5 | N | H17 | 50.2° | 56.0° |
| C3 | C2 | C1 | H1 | 178.4° | 179.9° |
| CL1 | C2 | C1 | H1 | 5.5° | 0.1° |
| CL1 | C2 | C3 | H2 | 5.4° | 0.0° |
| H3 | C5 | N | H17 | 70.5° | 63.9° |
| H4 | C5 | N | H17 | 170.8° | 176.0° |
| H5 | C6 | C7 | H7 | 165.9° | 60.0° |
| H5 | C6 | C7 | H8 | 47.5° | 180.0° |
| H5 | C6 | N | H17 | 173.7° | 176.0° |
| H6 | C6 | C7 | H7 | 74.9° | 180.0° |
| H6 | C6 | C7 | H8 | 166.8° | 60.0° |
| H6 | C6 | N | H17 | 54.4° | 64.0° |
| H7 | C7 | C8 | H10 | 74.5° | 179.9° |
| H7 | C7 | C8 | H11 | 166.1° | 60.0° |
| H8 | C7 | C8 | H10 | 43.9° | 60.0° |
| H8 | C7 | C8 | H11 | 75.6° | 180.0° |
| H9 | N1 | C8 | H10 | 176.4° | 120.1° |
| H9 | N1 | C8 | H11 | 64.1° | 120.0° |
| H12 | C11 | C12 | H14 | 0.4° | 0.1° |
| H14 | C12 | C13 | H15 | 0.6° | 0.1° |
