BDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.37Å | 1.35Å | |
| C1 | N2 | sing | 1.37Å | 1.35Å | |
| C1 | N3 | doub | 1.30Å | 1.33Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| N2 | C6 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.73Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 113.9° | 111.2° |
| N1 | C1 | N3 | 123.8° | 124.4° |
| C1 | N1 | C3 | 106.6° | 106.6° |
| C1 | N1 | H1 | 126.7° | 126.7° |
| N2 | C1 | N3 | 122.3° | 124.3° |
| C1 | N2 | C2 | 109.0° | 111.2° |
| C1 | N2 | C6 | 125.5° | 124.4° |
| C1 | N3 | H2 | 112.0° | 120.0° |
| C3 | N1 | H1 | 126.7° | 126.7° |
| N1 | C3 | C2 | 103.0° | 104.4° |
| N1 | C3 | C4 | 111.2° | 110.4° |
| N1 | C3 | C5 | 111.6° | 110.5° |
| O1 | C2 | N2 | 127.5° | 126.7° |
| O1 | C2 | C3 | 125.0° | 126.8° |
| N2 | C2 | C3 | 107.5° | 106.5° |
| C2 | N2 | C6 | 125.5° | 124.4° |
| C2 | C3 | C4 | 106.0° | 110.5° |
| C2 | C3 | C5 | 108.3° | 110.5° |
| N2 | C6 | C7 | 110.0° | 109.5° |
| N2 | C6 | H9 | 109.3° | 109.4° |
| N2 | C6 | H10 | 109.3° | 109.5° |
| C4 | C3 | C5 | 115.6° | 110.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.4° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| C3 | C5 | H8 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H6 | C5 | H8 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| C7 | C6 | H9 | 109.3° | 109.5° |
| C7 | C6 | H10 | 109.3° | 109.5° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | C12 | 120.4° | 120.0° |
| H9 | C6 | H10 | 109.7° | 109.4° |
| C8 | C7 | C12 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C7 | C8 | H11 | 119.9° | 120.0° |
| C7 | C12 | C11 | 120.0° | 120.0° |
| C7 | C12 | H14 | 120.0° | 120.0° |
| C9 | C8 | H11 | 119.9° | 120.0° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C8 | C9 | H12 | 120.0° | 120.0° |
| C10 | C9 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H13 | 119.9° | 120.0° |
| C11 | C10 | H13 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | CL1 | 119.5° | 120.1° |
| C12 | C11 | CL1 | 120.3° | 120.0° |
| C11 | C12 | H14 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | N3 | 179.9° | 179.7° |
| C1 | N1 | C3 | H1 | 180.0° | 179.9° |
| N1 | C1 | N2 | C2 | 0.3° | 0.0° |
| C1 | N1 | C3 | C2 | 0.1° | 0.0° |
| N1 | C1 | N2 | C6 | 179.7° | 180.0° |
| C1 | N1 | C3 | C4 | 113.1° | 118.7° |
| C1 | N1 | C3 | C5 | 116.1° | 118.8° |
| N1 | C1 | N3 | H2 | 179.9° | 180.0° |
| N2 | C1 | N1 | C3 | 0.1° | 0.0° |
| N2 | C1 | N1 | H1 | 180.0° | 179.9° |
| C1 | N2 | C2 | O1 | 180.0° | 180.0° |
| C1 | N2 | C2 | C6 | 179.5° | 179.9° |
| C1 | N2 | C2 | C3 | 0.3° | 0.0° |
| N2 | C1 | N3 | H2 | 0.0° | 0.3° |
| C1 | N2 | C6 | C7 | 87.4° | 90.1° |
| C1 | N2 | C6 | H9 | 32.6° | 149.9° |
| C1 | N2 | C6 | H10 | 152.6° | 30.0° |
| N3 | C1 | N1 | C3 | 180.0° | 179.7° |
| N3 | C1 | N1 | H1 | 0.0° | 0.4° |
| N3 | C1 | N2 | C2 | 179.8° | 179.7° |
| N3 | C1 | N2 | C6 | 0.4° | 0.2° |
| N1 | C3 | C2 | O1 | 179.9° | 180.0° |
| N1 | C3 | C2 | N2 | 0.3° | 0.0° |
| N1 | C3 | C2 | C4 | 117.0° | 118.7° |
| N1 | C3 | C2 | C5 | 118.4° | 118.8° |
| N1 | C3 | C4 | C5 | 128.7° | 122.5° |
| N1 | C3 | C4 | H3 | 180.0° | 61.4° |
| N1 | C3 | C4 | H4 | 60.0° | 178.5° |
| N1 | C3 | C4 | H5 | 60.0° | 58.5° |
| N1 | C3 | C5 | H6 | 180.0° | 58.6° |
| N1 | C3 | C5 | H7 | 60.0° | 178.5° |
| N1 | C3 | C5 | H8 | 60.0° | 61.4° |
| H1 | N1 | C3 | C2 | 179.9° | 179.9° |
| H1 | N1 | C3 | C4 | 66.9° | 61.2° |
| H1 | N1 | C3 | C5 | 63.8° | 61.3° |
| O1 | C2 | N2 | C3 | 179.6° | 180.0° |
| O1 | C2 | N2 | C6 | 0.6° | 0.1° |
| O1 | C2 | C3 | C4 | 62.9° | 61.3° |
| O1 | C2 | C3 | C5 | 61.7° | 61.3° |
| N2 | C2 | C3 | C4 | 116.7° | 118.7° |
| N2 | C2 | C3 | C5 | 118.6° | 118.8° |
| C2 | N2 | C6 | C7 | 92.0° | 90.0° |
| C2 | N2 | C6 | H9 | 148.0° | 30.0° |
| C2 | N2 | C6 | H10 | 28.0° | 149.9° |
| C3 | C2 | N2 | C6 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 120.0° | 122.5° |
| C2 | C3 | C4 | H3 | 68.7° | 176.4° |
| C2 | C3 | C4 | H4 | 51.4° | 63.5° |
| C2 | C3 | C4 | H5 | 171.3° | 56.4° |
| C2 | C3 | C5 | H6 | 67.2° | 56.4° |
| C2 | C3 | C5 | H7 | 172.8° | 63.5° |
| C2 | C3 | C5 | H8 | 52.8° | 176.4° |
| N2 | C6 | C7 | H9 | 120.0° | 120.0° |
| N2 | C6 | C7 | H10 | 120.0° | 120.0° |
| N2 | C6 | H9 | H10 | 119.8° | 120.0° |
| N2 | C6 | C7 | C8 | 74.2° | 90.0° |
| N2 | C6 | C7 | C12 | 105.4° | 90.3° |
| C3 | C4 | H3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C4 | C3 | C5 | H6 | 51.6° | 178.9° |
| C4 | C3 | C5 | H7 | 68.5° | 59.0° |
| C4 | C3 | C5 | H8 | 171.5° | 61.1° |
| C5 | C3 | C4 | H3 | 51.4° | 61.1° |
| C5 | C3 | C4 | H4 | 171.4° | 59.0° |
| C5 | C3 | C4 | H5 | 68.6° | 179.0° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C3 | C5 | H6 | H8 | 120.0° | 120.1° |
| C3 | C5 | H7 | H8 | 120.0° | 120.1° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| C7 | C6 | H9 | H10 | 119.8° | 120.0° |
| C6 | C7 | C8 | C12 | 179.7° | 179.7° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C6 | C7 | C8 | H11 | 0.2° | 0.0° |
| C6 | C7 | C12 | C11 | 179.8° | 179.8° |
| C6 | C7 | C12 | H14 | 0.2° | 0.1° |
| H9 | C6 | C7 | C8 | 165.8° | 30.0° |
| H9 | C6 | C7 | C12 | 14.6° | 149.7° |
| H10 | C6 | C7 | C8 | 45.8° | 150.0° |
| H10 | C6 | C7 | C12 | 134.6° | 29.7° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H12 | 179.8° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.5° |
| C8 | C7 | C12 | H14 | 179.9° | 179.8° |
| C12 | C7 | C8 | C9 | 0.2° | 0.3° |
| C12 | C7 | C8 | H11 | 179.9° | 179.7° |
| C7 | C12 | C11 | C10 | 0.1° | 0.5° |
| C7 | C12 | C11 | H14 | 180.0° | 179.7° |
| C7 | C12 | C11 | CL1 | 179.9° | 179.7° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H13 | 179.9° | 179.9° |
| H11 | C8 | C9 | C10 | 179.9° | 180.0° |
| H11 | C8 | C9 | H12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | CL1 | 180.0° | 179.9° |
| H12 | C9 | C10 | C11 | 179.9° | 180.0° |
| H12 | C9 | C10 | H13 | 0.1° | 0.1° |
| C10 | C11 | C12 | CL1 | 180.0° | 179.8° |
| C10 | C11 | C12 | H14 | 179.9° | 179.8° |
| H13 | C10 | C11 | C12 | 179.9° | 179.8° |
| H13 | C10 | C11 | CL1 | 0.0° | 0.0° |
| CL1 | C11 | C12 | H14 | 0.1° | 0.0° |
