JOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C10 | sing | 1.39Å | 1.39Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| O3 | C5 | doub | 1.21Å | 1.20Å | |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| C6 | C7 | doub | 1.41Å | 1.37Å | Aromatic |
| C5 | N2 | sing | 1.35Å | 1.41Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C4 | doub | 1.21Å | 1.20Å | |
| N1 | C4 | sing | 1.34Å | 1.35Å | |
| N1 | C1 | sing | 1.34Å | 1.37Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | sing | 1.46Å | 1.47Å | |
| N2 | C8 | sing | 1.35Å | 1.41Å | |
| C1 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.54Å | 1.57Å | |
| C8 | O4 | doub | 1.22Å | 1.20Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C10 | C9 | 119.3° | 119.9° |
| N3 | C10 | C11 | 120.4° | 119.8° |
| C10 | N3 | H6 | 109.5° | 120.0° |
| C10 | N3 | H7 | 109.5° | 120.0° |
| C10 | C9 | C6 | 117.7° | 119.6° |
| C9 | C10 | C11 | 120.3° | 120.3° |
| C10 | C9 | H2 | 121.1° | 120.1° |
| C9 | C6 | C5 | 129.8° | 134.2° |
| C9 | C6 | C7 | 122.0° | 119.9° |
| C6 | C9 | H2 | 121.1° | 120.2° |
| O3 | C5 | C6 | 127.2° | 125.8° |
| O3 | C5 | N2 | 125.6° | 125.7° |
| C10 | C11 | C12 | 120.4° | 120.4° |
| C10 | C11 | H1 | 119.8° | 119.8° |
| C5 | C6 | C7 | 108.0° | 105.8° |
| C6 | C5 | N2 | 107.1° | 108.5° |
| C6 | C7 | C12 | 121.3° | 119.9° |
| C6 | C7 | C8 | 107.9° | 105.9° |
| C5 | N2 | C3 | 126.7° | 124.5° |
| C5 | N2 | C8 | 108.7° | 111.1° |
| C11 | C12 | C7 | 118.1° | 119.8° |
| C12 | C11 | H1 | 119.8° | 119.8° |
| C11 | C12 | H3 | 120.9° | 120.0° |
| O1 | C4 | N1 | 123.5° | 125.4° |
| O1 | C4 | C3 | 126.2° | 125.4° |
| C4 | N1 | C1 | 114.6° | 114.5° |
| N1 | C4 | C3 | 110.1° | 109.2° |
| C4 | N1 | H4 | 122.7° | 122.8° |
| N1 | C1 | O2 | 119.5° | 125.4° |
| N1 | C1 | C2 | 106.5° | 109.2° |
| C1 | N1 | H4 | 122.7° | 122.7° |
| C4 | C3 | N2 | 107.2° | 110.6° |
| C4 | C3 | C2 | 102.0° | 103.6° |
| C4 | C3 | H5 | 106.7° | 110.6° |
| C12 | C7 | C8 | 130.8° | 134.2° |
| C7 | C12 | H3 | 120.9° | 120.1° |
| C7 | C8 | N2 | 107.4° | 108.7° |
| C7 | C8 | O4 | 127.4° | 125.7° |
| C3 | N2 | C8 | 123.9° | 124.5° |
| N2 | C3 | C2 | 126.4° | 110.6° |
| N2 | C3 | H5 | 107.1° | 110.6° |
| N2 | C8 | O4 | 125.2° | 125.6° |
| O2 | C1 | C2 | 134.0° | 125.4° |
| C1 | C2 | C3 | 104.1° | 103.5° |
| C1 | C2 | H8 | 110.8° | 110.6° |
| C1 | C2 | H9 | 110.8° | 110.6° |
| C2 | C3 | H5 | 106.0° | 110.8° |
| C3 | C2 | H8 | 110.8° | 110.6° |
| C3 | C2 | H9 | 110.8° | 110.6° |
| H6 | N3 | H7 | 109.5° | 120.0° |
| H8 | C2 | H9 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C10 | C9 | C11 | 179.3° | 180.0° |
| N3 | C10 | C9 | C6 | 178.4° | 180.0° |
| N3 | C10 | C11 | C12 | 179.2° | 180.0° |
| N3 | C10 | C11 | H1 | 0.8° | 0.0° |
| N3 | C10 | C9 | H2 | 1.6° | 0.0° |
| C10 | N3 | H6 | H7 | 120.0° | 179.9° |
| C10 | C9 | C6 | H2 | 180.0° | 180.0° |
| C10 | C9 | C6 | C5 | 178.7° | 179.9° |
| C10 | C9 | C6 | C7 | 2.3° | 0.0° |
| C9 | C10 | C11 | C12 | 1.5° | 0.0° |
| C9 | C10 | C11 | H1 | 178.6° | 180.0° |
| C9 | C10 | N3 | H6 | 180.0° | 0.0° |
| C9 | C10 | N3 | H7 | 60.0° | 179.9° |
| C9 | C6 | C5 | O3 | 8.1° | 0.2° |
| C6 | C9 | C10 | C11 | 2.2° | 0.0° |
| C9 | C6 | C5 | C7 | 176.8° | 179.9° |
| C9 | C6 | C5 | N2 | 175.2° | 180.0° |
| C9 | C6 | C7 | C12 | 1.6° | 0.0° |
| C9 | C6 | C7 | C8 | 179.9° | 180.0° |
| O3 | C5 | C6 | N2 | 176.7° | 179.8° |
| O3 | C5 | C6 | C7 | 168.6° | 179.7° |
| O3 | C5 | N2 | C3 | 3.7° | 0.2° |
| O3 | C5 | N2 | C8 | 166.7° | 179.8° |
| C10 | C11 | C12 | H1 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.7° | 0.0° |
| C11 | C10 | C9 | H2 | 177.8° | 180.0° |
| C10 | C11 | C12 | H3 | 179.3° | 180.0° |
| C11 | C10 | N3 | H6 | 0.7° | 180.0° |
| C11 | C10 | N3 | H7 | 119.4° | 0.1° |
| C5 | C6 | C7 | C12 | 178.7° | 179.9° |
| C5 | C6 | C7 | C8 | 3.0° | 0.1° |
| C6 | C5 | N2 | C3 | 179.6° | 180.0° |
| C6 | C5 | N2 | C8 | 10.0° | 0.0° |
| C5 | C6 | C9 | H2 | 1.3° | 0.1° |
| C7 | C6 | C5 | N2 | 8.0° | 0.1° |
| C6 | C7 | C12 | C11 | 0.7° | 0.0° |
| C6 | C7 | C12 | C8 | 178.0° | 180.0° |
| C6 | C7 | C8 | N2 | 3.1° | 0.1° |
| C6 | C7 | C8 | O4 | 177.0° | 180.0° |
| C7 | C6 | C9 | H2 | 177.7° | 180.0° |
| C6 | C7 | C12 | H3 | 179.3° | 180.0° |
| C5 | N2 | C3 | C4 | 53.7° | 121.4° |
| C5 | N2 | C8 | C7 | 8.2° | 0.0° |
| C5 | N2 | C3 | C8 | 169.0° | 180.0° |
| C5 | N2 | C3 | C2 | 66.2° | 124.4° |
| C5 | N2 | C8 | O4 | 171.9° | 180.0° |
| C5 | N2 | C3 | H5 | 167.9° | 1.4° |
| C11 | C12 | C7 | H3 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 178.7° | 180.0° |
| O1 | C4 | N1 | C3 | 176.3° | 179.7° |
| O1 | C4 | N1 | C1 | 177.9° | 179.8° |
| O1 | C4 | C3 | N2 | 33.0° | 61.7° |
| O1 | C4 | C3 | C2 | 167.5° | 179.8° |
| O1 | C4 | N1 | H4 | 2.1° | 0.3° |
| O1 | C4 | C3 | H5 | 81.5° | 61.1° |
| C4 | N1 | C1 | H4 | 180.0° | 179.9° |
| N1 | C4 | C3 | N2 | 143.2° | 118.5° |
| C4 | N1 | C1 | O2 | 168.3° | 180.0° |
| C4 | N1 | C1 | C2 | 11.6° | 0.1° |
| N1 | C4 | C3 | C2 | 8.7° | 0.0° |
| N1 | C4 | C3 | H5 | 102.3° | 118.7° |
| C1 | N1 | C4 | C3 | 1.6° | 0.1° |
| N1 | C1 | O2 | C2 | 179.9° | 179.9° |
| N1 | C1 | C2 | C3 | 16.1° | 0.0° |
| N1 | C1 | C2 | H8 | 103.1° | 118.5° |
| N1 | C1 | C2 | H9 | 135.2° | 118.5° |
| C4 | C3 | N2 | C2 | 119.9° | 114.1° |
| C4 | C3 | N2 | H5 | 114.2° | 122.8° |
| C4 | C3 | N2 | C8 | 115.3° | 58.6° |
| C4 | C3 | C2 | C1 | 14.5° | 0.0° |
| C4 | C3 | C2 | H5 | 111.5° | 118.6° |
| C3 | C4 | N1 | H4 | 178.4° | 180.0° |
| C4 | C3 | C2 | H8 | 104.6° | 118.5° |
| C4 | C3 | C2 | H9 | 133.7° | 118.5° |
| C12 | C7 | C8 | N2 | 175.1° | 180.0° |
| C12 | C7 | C8 | O4 | 4.8° | 0.0° |
| C7 | C12 | C11 | H1 | 179.4° | 180.0° |
| C7 | C8 | N2 | C3 | 178.9° | 180.0° |
| C7 | C8 | N2 | O4 | 179.8° | 180.0° |
| C8 | C7 | C12 | H3 | 1.3° | 0.0° |
| N2 | C3 | C2 | C1 | 136.7° | 118.5° |
| N2 | C3 | C2 | H5 | 126.3° | 122.9° |
| C3 | N2 | C8 | O4 | 1.2° | 0.0° |
| N2 | C3 | C2 | H8 | 17.5° | 123.0° |
| N2 | C3 | C2 | H9 | 104.2° | 0.0° |
| C8 | N2 | C3 | C2 | 124.8° | 55.6° |
| C8 | N2 | C3 | H5 | 1.1° | 178.6° |
| O2 | C1 | C2 | C3 | 163.9° | 180.0° |
| O2 | C1 | N1 | H4 | 11.6° | 0.1° |
| O2 | C1 | C2 | H8 | 77.0° | 61.5° |
| O2 | C1 | C2 | H9 | 44.7° | 61.5° |
| C1 | C2 | C3 | H8 | 119.1° | 118.5° |
| C1 | C2 | C3 | H9 | 119.2° | 118.5° |
| C2 | C1 | N1 | H4 | 168.4° | 180.0° |
| C1 | C2 | C3 | H5 | 97.0° | 118.6° |
| C1 | C2 | H8 | H9 | 122.5° | 123.0° |
| C3 | C2 | H8 | H9 | 122.5° | 122.9° |
| H1 | C11 | C12 | H3 | 0.7° | 0.0° |
| H5 | C3 | C2 | H8 | 143.8° | 0.1° |
| H5 | C3 | C2 | H9 | 22.2° | 122.9° |
