3RQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C9 | sing | 1.32Å | 1.36Å | Aromatic |
| N3 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| CL2 | C4 | sing | 1.74Å | 1.74Å | |
| C4 | C3 | doub | 1.40Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.72Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C12 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.48Å | 1.46Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.43Å | Aromatic |
| C13 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | N4 | trip | 1.14Å | 1.16Å | |
| C3 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.39Å | |
| C9 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C9 | 113.2° | 120.8° |
| N1 | C11 | N3 | 124.4° | 134.1° |
| N1 | C11 | C12 | 127.4° | 118.4° |
| N1 | C9 | C10 | 117.5° | 118.6° |
| N1 | C9 | N2 | 125.9° | 122.8° |
| C14 | N3 | C11 | 109.9° | 110.5° |
| N3 | C14 | C13 | 108.2° | 109.7° |
| N3 | C14 | H14 | 125.9° | 125.2° |
| C14 | N3 | HN3 | 125.0° | 124.7° |
| N3 | C11 | C12 | 108.2° | 107.4° |
| C11 | N3 | HN3 | 125.1° | 124.8° |
| CL2 | C4 | C3 | 122.9° | 120.0° |
| CL2 | C4 | C5 | 116.4° | 120.0° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C4 | C3 | C8 | 122.8° | 120.1° |
| C4 | C3 | C2 | 117.9° | 119.8° |
| C4 | C5 | C6 | 120.3° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | C1 | 121.1° | 120.2° |
| C5 | C6 | CL1 | 116.9° | 119.9° |
| C1 | C6 | CL1 | 122.0° | 119.9° |
| C6 | C1 | C2 | 118.0° | 120.0° |
| C6 | C1 | O1 | 116.2° | 120.0° |
| O1 | C7 | H7 | 109.5° | 109.5° |
| O1 | C7 | H7A | 109.5° | 109.5° |
| O1 | C7 | H7B | 109.4° | 109.5° |
| C7 | O1 | C1 | 120.1° | 117.0° |
| H7 | C7 | H7A | 109.4° | 109.4° |
| H7 | C7 | H7B | 109.4° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| C12 | C8 | N2 | 119.4° | 118.2° |
| C12 | C8 | C3 | 126.2° | 120.9° |
| C8 | C12 | C13 | 139.4° | 135.2° |
| C8 | C12 | C11 | 114.6° | 118.8° |
| N2 | C8 | C3 | 114.4° | 120.9° |
| C8 | N2 | C9 | 119.5° | 121.0° |
| C8 | C3 | C2 | 119.2° | 120.1° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.4° | 109.4° |
| C10 | C9 | N2 | 116.7° | 118.6° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.4° |
| C14 | C13 | C12 | 107.8° | 106.3° |
| C14 | C13 | C15 | 123.9° | 126.8° |
| C13 | C14 | H14 | 125.9° | 125.2° |
| C12 | C13 | C15 | 128.4° | 126.8° |
| C13 | C12 | C11 | 106.0° | 106.0° |
| C13 | C15 | N4 | 178.2° | 180.0° |
| C3 | C2 | C1 | 121.9° | 119.8° |
| C3 | C2 | H2 | 119.1° | 120.1° |
| C1 | C2 | H2 | 119.1° | 120.1° |
| C2 | C1 | O1 | 125.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | N3 | C14 | 179.8° | 179.9° |
| N1 | C11 | N3 | C12 | 180.0° | 179.9° |
| N1 | C11 | C12 | C8 | 0.3° | 0.0° |
| C11 | N1 | C9 | C10 | 179.5° | 180.0° |
| N1 | C11 | C12 | C13 | 179.8° | 179.9° |
| C11 | N1 | C9 | N2 | 0.3° | 0.1° |
| N1 | C11 | N3 | HN3 | 0.2° | 0.0° |
| C9 | N1 | C11 | N3 | 180.0° | 180.0° |
| N1 | C9 | N2 | C8 | 0.2° | 0.1° |
| N1 | C9 | C10 | N2 | 179.9° | 179.9° |
| N1 | C9 | C10 | H10 | 0.0° | 89.9° |
| N1 | C9 | C10 | H10A | 120.0° | 150.0° |
| N1 | C9 | C10 | H10B | 120.0° | 30.0° |
| C9 | N1 | C11 | C12 | 0.1° | 0.1° |
| C14 | N3 | C11 | HN3 | 180.0° | 180.0° |
| N3 | C14 | C13 | H14 | 180.0° | 180.0° |
| N3 | C14 | C13 | C12 | 0.1° | 0.0° |
| N3 | C14 | C13 | C15 | 179.6° | 180.0° |
| C14 | N3 | C11 | C12 | 0.2° | 0.0° |
| N3 | C11 | C12 | C8 | 179.7° | 180.0° |
| C11 | N3 | C14 | C13 | 0.1° | 0.0° |
| N3 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | N3 | C14 | H14 | 179.9° | 180.0° |
| CL2 | C4 | C3 | C5 | 180.0° | 179.8° |
| CL2 | C4 | C5 | C6 | 179.8° | 179.7° |
| CL2 | C4 | C5 | H5 | 0.2° | 0.3° |
| CL2 | C4 | C3 | C8 | 1.1° | 0.3° |
| CL2 | C4 | C3 | C2 | 179.5° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | C8 | C12 | 63.5° | 124.6° |
| C4 | C3 | C8 | N2 | 115.7° | 55.5° |
| C4 | C3 | C8 | C2 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H2 | 179.7° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | CL1 | 179.7° | 179.9° |
| C5 | C4 | C3 | C8 | 178.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C6 | C1 | CL1 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.6° | 0.1° |
| C5 | C6 | C1 | O1 | 179.5° | 180.0° |
| H5 | C5 | C6 | C1 | 179.7° | 180.0° |
| H5 | C5 | C6 | CL1 | 0.3° | 0.1° |
| C6 | C1 | O1 | C7 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | O1 | 179.9° | 180.0° |
| C6 | C1 | C2 | H2 | 179.7° | 179.9° |
| CL1 | C6 | C1 | C2 | 179.4° | 180.0° |
| CL1 | C6 | C1 | O1 | 0.5° | 0.1° |
| O1 | C7 | H7 | H7A | 120.0° | 120.0° |
| O1 | C7 | H7 | H7B | 120.0° | 120.0° |
| O1 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | O1 | C1 | C2 | 0.2° | 0.0° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| H7 | C7 | O1 | C1 | 180.0° | 180.0° |
| H7A | C7 | O1 | C1 | 60.0° | 60.0° |
| H7B | C7 | O1 | C1 | 60.0° | 60.0° |
| C12 | C8 | N2 | C3 | 179.3° | 180.0° |
| C8 | C12 | C13 | C14 | 179.7° | 180.0° |
| C8 | C12 | C13 | C11 | 179.9° | 180.0° |
| C8 | C12 | C13 | C15 | 0.7° | 0.1° |
| C12 | C8 | C3 | C2 | 117.1° | 55.5° |
| C12 | C8 | N2 | C9 | 0.2° | 0.0° |
| C8 | N2 | C9 | C10 | 179.6° | 180.0° |
| N2 | C8 | C12 | C13 | 179.7° | 180.0° |
| N2 | C8 | C3 | C2 | 63.7° | 124.5° |
| N2 | C8 | C12 | C11 | 0.4° | 0.0° |
| C3 | C8 | C12 | C13 | 1.1° | 0.1° |
| C8 | C3 | C2 | C1 | 179.1° | 179.9° |
| C8 | C3 | C2 | H2 | 0.9° | 0.1° |
| C3 | C8 | C12 | C11 | 178.8° | 180.0° |
| C3 | C8 | N2 | C9 | 179.1° | 180.0° |
| C9 | C10 | H10 | H10A | 120.0° | 120.1° |
| C9 | C10 | H10 | H10B | 120.0° | 120.0° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | C9 | N2 | 179.9° | 90.0° |
| H10A | C10 | C9 | N2 | 59.9° | 30.1° |
| H10B | C10 | C9 | N2 | 60.1° | 150.0° |
| C14 | C13 | C12 | C15 | 179.7° | 180.0° |
| C14 | C13 | C15 | N4 | 151.3° | 56.5° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | N3 | HN3 | 179.9° | 180.0° |
| C12 | C13 | C15 | N4 | 28.3° | 123.4° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C15 | C13 | C14 | H14 | 0.4° | 0.0° |
| C15 | C13 | C12 | C11 | 179.4° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 179.8° | 180.0° |
| H2 | C2 | C1 | O1 | 0.2° | 0.0° |
| H14 | C14 | N3 | HN3 | 0.1° | 0.1° |
| C12 | C11 | N3 | HN3 | 179.8° | 179.9° |
