3RP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.33Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.37Å | Aromatic |
| N3 | C1 | sing | 1.38Å | 1.39Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C7 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.47Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.44Å | Aromatic |
| CL1 | C7 | sing | 1.74Å | 1.75Å | |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.39Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | CL2 | sing | 1.74Å | 1.74Å | |
| N2 | C2 | doub | 1.33Å | 1.37Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.37Å | Aromatic |
| O1 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C4 | 118.2° | 121.0° |
| N1 | C1 | N3 | 118.3° | 119.2° |
| N1 | C1 | N2 | 122.7° | 121.7° |
| N1 | C4 | C5 | 117.9° | 120.3° |
| N1 | C4 | C3 | 122.6° | 119.3° |
| C1 | N3 | HN3 | 109.5° | 120.0° |
| C1 | N3 | HN3A | 109.5° | 120.0° |
| N3 | C1 | N2 | 118.9° | 119.2° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.3° |
| C4 | C5 | H5 | 109.5° | 109.4° |
| C4 | C5 | H5A | 109.4° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| C4 | C3 | C2 | 116.3° | 118.4° |
| C4 | C3 | H3 | 121.9° | 120.8° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H5B | 109.5° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| C7 | C6 | C2 | 122.1° | 120.1° |
| C7 | C6 | C11 | 118.3° | 119.8° |
| C6 | C7 | CL1 | 121.9° | 120.0° |
| C6 | C7 | C8 | 120.3° | 119.9° |
| C2 | C6 | C11 | 119.6° | 120.1° |
| C6 | C2 | C3 | 119.4° | 120.5° |
| C6 | C2 | N2 | 117.8° | 120.5° |
| C6 | C11 | C10 | 122.2° | 119.8° |
| C6 | C11 | H11 | 118.9° | 120.1° |
| CL1 | C7 | C8 | 117.8° | 120.0° |
| C7 | C8 | C9 | 120.5° | 120.2° |
| C7 | C8 | H8 | 119.7° | 119.9° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C8 | C9 | C10 | 120.9° | 120.2° |
| C8 | C9 | CL2 | 117.7° | 120.0° |
| C9 | C10 | C11 | 117.9° | 120.0° |
| C9 | C10 | O1 | 116.6° | 120.0° |
| C10 | C9 | CL2 | 121.5° | 119.9° |
| C11 | C10 | O1 | 125.5° | 120.0° |
| C10 | C11 | H11 | 118.9° | 120.1° |
| C10 | O1 | C12 | 119.9° | 117.0° |
| C2 | C3 | H3 | 121.9° | 120.8° |
| C3 | C2 | N2 | 122.8° | 119.0° |
| C2 | N2 | C1 | 117.3° | 120.6° |
| O1 | C12 | H12 | 109.5° | 109.5° |
| O1 | C12 | H12A | 109.5° | 109.5° |
| O1 | C12 | H12B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N3 | N2 | 179.9° | 179.9° |
| N1 | C1 | N3 | HN3 | 0.0° | 0.1° |
| N1 | C1 | N3 | HN3A | 120.0° | 180.0° |
| C1 | N1 | C4 | C5 | 179.9° | 180.0° |
| C1 | N1 | C4 | C3 | 0.1° | 0.0° |
| N1 | C1 | N2 | C2 | 0.1° | 0.0° |
| C4 | N1 | C1 | N3 | 180.0° | 180.0° |
| N1 | C4 | C5 | C3 | 179.8° | 180.0° |
| N1 | C4 | C5 | H5 | 0.0° | 90.0° |
| N1 | C4 | C5 | H5A | 120.0° | 150.0° |
| N1 | C4 | C5 | H5B | 120.0° | 29.9° |
| N1 | C4 | C3 | C2 | 0.0° | 0.0° |
| N1 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | N1 | C1 | N2 | 0.1° | 0.0° |
| C1 | N3 | HN3 | HN3A | 120.0° | 179.8° |
| N3 | C1 | N2 | C2 | 179.9° | 179.9° |
| HN3 | N3 | C1 | N2 | 179.9° | 180.0° |
| HN3A | N3 | C1 | N2 | 59.9° | 0.1° |
| C4 | C5 | H5 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.1° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 90.0° |
| C3 | C4 | C5 | H5A | 60.2° | 30.0° |
| C3 | C4 | C5 | H5B | 59.8° | 150.0° |
| C4 | C3 | C2 | C6 | 179.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | N2 | 0.0° | 0.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| C7 | C6 | C2 | C11 | 179.3° | 179.7° |
| C6 | C7 | CL1 | C8 | 179.7° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | C6 | C11 | C10 | 0.5° | 0.0° |
| C7 | C6 | C11 | H11 | 179.6° | 180.0° |
| C7 | C6 | C2 | C3 | 112.4° | 132.7° |
| C7 | C6 | C2 | N2 | 66.6° | 47.3° |
| C2 | C6 | C7 | CL1 | 1.2° | 0.3° |
| C2 | C6 | C7 | C8 | 178.5° | 179.8° |
| C2 | C6 | C11 | C10 | 178.9° | 179.7° |
| C2 | C6 | C11 | H11 | 1.1° | 0.2° |
| C6 | C2 | C3 | N2 | 179.0° | 180.0° |
| C6 | C2 | C3 | H3 | 1.0° | 0.0° |
| C6 | C2 | N2 | C1 | 179.0° | 180.0° |
| C11 | C6 | C7 | CL1 | 179.5° | 179.9° |
| C11 | C6 | C7 | C8 | 0.9° | 0.0° |
| C6 | C11 | C10 | C9 | 0.3° | 0.0° |
| C6 | C11 | C10 | H11 | 180.0° | 180.0° |
| C6 | C11 | C10 | O1 | 179.9° | 179.9° |
| C11 | C6 | C2 | C3 | 66.9° | 47.5° |
| C11 | C6 | C2 | N2 | 114.1° | 132.4° |
| CL1 | C7 | C8 | C9 | 179.8° | 179.9° |
| CL1 | C7 | C8 | H8 | 0.1° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | CL2 | 179.5° | 180.0° |
| C8 | C9 | C10 | CL2 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C8 | C9 | C10 | O1 | 179.5° | 179.9° |
| H8 | C8 | C9 | C10 | 179.6° | 180.0° |
| H8 | C8 | C9 | CL2 | 0.5° | 0.0° |
| C9 | C10 | C11 | O1 | 179.8° | 179.9° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C9 | C10 | O1 | C12 | 179.9° | 180.0° |
| C11 | C10 | C9 | CL2 | 179.1° | 180.0° |
| C11 | C10 | O1 | C12 | 0.3° | 0.0° |
| O1 | C10 | C11 | H11 | 0.1° | 0.0° |
| O1 | C10 | C9 | CL2 | 0.7° | 0.1° |
| C10 | O1 | C12 | H12 | 180.0° | 60.0° |
| C10 | O1 | C12 | H12A | 60.0° | 60.0° |
| C10 | O1 | C12 | H12B | 60.0° | 180.0° |
| C3 | C2 | N2 | C1 | 0.0° | 0.0° |
| H3 | C3 | C2 | N2 | 180.0° | 180.0° |
| O1 | C12 | H12 | H12A | 120.0° | 120.0° |
| O1 | C12 | H12 | H12B | 120.0° | 120.0° |
| O1 | C12 | H12A | H12B | 120.0° | 120.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
