2JP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C2 | C1 | sing | 1.42Å | 1.36Å | Aromatic |
| C6 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.39Å | |
| C10 | N1 | doub | 1.33Å | 1.31Å | Aromatic |
| N2 | C12 | sing | 1.35Å | 1.42Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | O2 | doub | 1.21Å | 1.25Å | |
| C4 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| O1 | C9 | doub | 1.21Å | 1.33Å | |
| C9 | O3 | sing | 1.34Å | 1.28Å | |
| C9 | C11 | sing | 1.51Å | 1.53Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C7 | C8 | 119.6° | 121.0° |
| C7 | C5 | C2 | 120.2° | 119.5° |
| C7 | C5 | H2 | 119.9° | 120.3° |
| C5 | C7 | H3 | 120.2° | 119.4° |
| C7 | C8 | C3 | 119.6° | 121.1° |
| C8 | C7 | H3 | 120.2° | 119.5° |
| C7 | C8 | H4 | 120.2° | 119.4° |
| C5 | C2 | C6 | 122.3° | 122.1° |
| C5 | C2 | C1 | 120.3° | 119.5° |
| C2 | C5 | H2 | 119.9° | 120.3° |
| C8 | C3 | C1 | 120.9° | 119.6° |
| C3 | C8 | H4 | 120.2° | 119.5° |
| C8 | C3 | H5 | 119.6° | 120.2° |
| C6 | C2 | C1 | 117.4° | 118.3° |
| C2 | C6 | C10 | 120.0° | 118.6° |
| C2 | C6 | H1 | 120.0° | 120.8° |
| C2 | C1 | C3 | 119.4° | 119.3° |
| C2 | C1 | C4 | 118.6° | 118.7° |
| C6 | C10 | N2 | 114.8° | 119.2° |
| C6 | C10 | N1 | 120.4° | 121.5° |
| C10 | C6 | H1 | 120.0° | 120.7° |
| C3 | C1 | C4 | 122.0° | 122.0° |
| C1 | C3 | H5 | 119.6° | 120.2° |
| C1 | C4 | N1 | 121.2° | 120.2° |
| C1 | C4 | H6 | 119.4° | 119.9° |
| N2 | C10 | N1 | 124.7° | 119.2° |
| C10 | N2 | C12 | 126.0° | 120.0° |
| C10 | N2 | H7 | 117.0° | 120.0° |
| C10 | N1 | C4 | 122.4° | 122.7° |
| N2 | C12 | C13 | 115.0° | 120.0° |
| N2 | C12 | O2 | 124.2° | 120.0° |
| C12 | N2 | H7 | 117.0° | 120.0° |
| C12 | C13 | C11 | 113.6° | 109.5° |
| C13 | C12 | O2 | 120.8° | 120.0° |
| C12 | C13 | H8 | 108.4° | 109.5° |
| C12 | C13 | H9 | 108.5° | 109.5° |
| C13 | C11 | C9 | 109.9° | 109.4° |
| C11 | C13 | H8 | 108.4° | 109.4° |
| C11 | C13 | H9 | 108.4° | 109.5° |
| C13 | C11 | H10 | 109.4° | 109.5° |
| C13 | C11 | H11 | 109.4° | 109.5° |
| N1 | C4 | H6 | 119.4° | 119.9° |
| O1 | C9 | O3 | 125.9° | 120.0° |
| O1 | C9 | C11 | 116.7° | 120.1° |
| O3 | C9 | C11 | 117.3° | 120.0° |
| C9 | O3 | H12 | 109.5° | 117.0° |
| C9 | C11 | H10 | 109.4° | 109.5° |
| C9 | C11 | H11 | 109.4° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C7 | C8 | H3 | 180.0° | 179.9° |
| C7 | C5 | C2 | H2 | 180.0° | 180.0° |
| C5 | C7 | C8 | C3 | 0.5° | 0.0° |
| C7 | C5 | C2 | C6 | 179.5° | 179.9° |
| C7 | C5 | C2 | C1 | 0.6° | 0.0° |
| C5 | C7 | C8 | H4 | 179.5° | 180.0° |
| C8 | C7 | C5 | C2 | 1.0° | 0.0° |
| C7 | C8 | C3 | H4 | 180.0° | 180.0° |
| C7 | C8 | C3 | C1 | 0.5° | 0.0° |
| C8 | C7 | C5 | H2 | 179.0° | 180.0° |
| C7 | C8 | C3 | H5 | 179.5° | 180.0° |
| C5 | C2 | C6 | C1 | 179.0° | 180.0° |
| C5 | C2 | C6 | C10 | 177.7° | 180.0° |
| C5 | C2 | C1 | C3 | 0.4° | 0.0° |
| C5 | C2 | C1 | C4 | 178.3° | 180.0° |
| C5 | C2 | C6 | H1 | 2.3° | 0.2° |
| C2 | C5 | C7 | H3 | 179.0° | 180.0° |
| C8 | C3 | C1 | C2 | 0.9° | 0.0° |
| C8 | C3 | C1 | H5 | 180.0° | 180.0° |
| C8 | C3 | C1 | C4 | 178.8° | 179.9° |
| C3 | C8 | C7 | H3 | 179.5° | 179.9° |
| C2 | C6 | C10 | H1 | 180.0° | 179.8° |
| C6 | C2 | C1 | C3 | 178.6° | 180.0° |
| C6 | C2 | C1 | C4 | 0.7° | 0.0° |
| C2 | C6 | C10 | N2 | 177.6° | 179.7° |
| C2 | C6 | C10 | N1 | 1.2° | 0.1° |
| C6 | C2 | C5 | H2 | 0.5° | 0.0° |
| C1 | C2 | C6 | C10 | 1.3° | 0.0° |
| C2 | C1 | C3 | C4 | 177.8° | 180.0° |
| C2 | C1 | C4 | N1 | 0.0° | 0.0° |
| C1 | C2 | C6 | H1 | 178.7° | 179.7° |
| C1 | C2 | C5 | H2 | 179.4° | 180.0° |
| C2 | C1 | C3 | H5 | 179.0° | 180.0° |
| C2 | C1 | C4 | H6 | 180.0° | 180.0° |
| C6 | C10 | N2 | N1 | 176.3° | 179.7° |
| C6 | C10 | N2 | C12 | 164.3° | 174.9° |
| C6 | C10 | N1 | C4 | 0.5° | 0.0° |
| C6 | C10 | N2 | H7 | 15.7° | 5.1° |
| C3 | C1 | C4 | N1 | 177.9° | 180.0° |
| C1 | C3 | C8 | H4 | 179.5° | 180.0° |
| C3 | C1 | C4 | H6 | 2.1° | 0.0° |
| C1 | C4 | N1 | C10 | 0.1° | 0.0° |
| C1 | C4 | N1 | H6 | 180.0° | 180.0° |
| C4 | C1 | C3 | H5 | 1.2° | 0.1° |
| C10 | N2 | C12 | H7 | 180.0° | 180.0° |
| C10 | N2 | C12 | C13 | 176.7° | 174.9° |
| C10 | N2 | C12 | O2 | 2.9° | 5.1° |
| N2 | C10 | N1 | C4 | 176.5° | 179.7° |
| N2 | C10 | C6 | H1 | 2.4° | 0.0° |
| N1 | C10 | N2 | C12 | 12.0° | 5.4° |
| N1 | C10 | C6 | H1 | 178.8° | 179.7° |
| C10 | N1 | C4 | H6 | 179.9° | 180.0° |
| N1 | C10 | N2 | H7 | 168.0° | 174.5° |
| N2 | C12 | C13 | O2 | 179.5° | 180.0° |
| N2 | C12 | C13 | C11 | 73.4° | 180.0° |
| N2 | C12 | C13 | H8 | 47.3° | 60.0° |
| N2 | C12 | C13 | H9 | 166.1° | 60.0° |
| C12 | C13 | C11 | H8 | 120.6° | 120.0° |
| C12 | C13 | C11 | H9 | 120.6° | 120.0° |
| C12 | C13 | C11 | C9 | 158.6° | 180.0° |
| C13 | C12 | N2 | H7 | 3.3° | 5.1° |
| C12 | C13 | H8 | H9 | 118.1° | 120.0° |
| C12 | C13 | C11 | H10 | 81.3° | 60.0° |
| C12 | C13 | C11 | H11 | 38.6° | 60.0° |
| C11 | C13 | C12 | O2 | 107.1° | 0.0° |
| C13 | C11 | C9 | O1 | 79.7° | 0.0° |
| C13 | C11 | C9 | O3 | 101.1° | 180.0° |
| C13 | C11 | C9 | H10 | 120.1° | 120.0° |
| C13 | C11 | C9 | H11 | 120.1° | 120.0° |
| C11 | C13 | H8 | H9 | 118.1° | 120.0° |
| C13 | C11 | H10 | H11 | 119.8° | 120.0° |
| O2 | C12 | N2 | H7 | 177.1° | 174.8° |
| O2 | C12 | C13 | H8 | 132.3° | 119.9° |
| O2 | C12 | C13 | H9 | 13.5° | 120.0° |
| O1 | C9 | O3 | C11 | 179.1° | 180.0° |
| O1 | C9 | C11 | H10 | 160.2° | 119.9° |
| O1 | C9 | C11 | H11 | 40.4° | 120.0° |
| O1 | C9 | O3 | H12 | 0.0° | 0.0° |
| O3 | C9 | C11 | H10 | 19.0° | 60.0° |
| O3 | C9 | C11 | H11 | 138.8° | 60.0° |
| C9 | C11 | C13 | H8 | 38.0° | 60.0° |
| C9 | C11 | C13 | H9 | 80.8° | 60.0° |
| C9 | C11 | H10 | H11 | 119.8° | 120.0° |
| C11 | C9 | O3 | H12 | 179.1° | 180.0° |
| H2 | C5 | C7 | H3 | 1.0° | 0.1° |
| H3 | C7 | C8 | H4 | 0.5° | 0.0° |
| H4 | C8 | C3 | H5 | 0.5° | 0.0° |
| H8 | C13 | C11 | H10 | 158.1° | 180.0° |
| H8 | C13 | C11 | H11 | 82.0° | 60.0° |
| H9 | C13 | C11 | H10 | 39.3° | 60.0° |
| H9 | C13 | C11 | H11 | 159.2° | 180.0° |
