OBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.40Å | Aromatic |
| C10 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| N2 | C11 | doub | 1.30Å | 1.32Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.42Å | |
| C12 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.35Å | |
| C11 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C13 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C8 | 118.0° | 122.4° |
| N1 | C9 | C10 | 124.3° | 120.4° |
| N1 | C9 | H12 | 117.8° | 119.7° |
| N1 | C8 | C7 | 123.9° | 121.2° |
| N1 | C8 | H4 | 118.1° | 119.4° |
| C9 | C10 | N2 | 135.9° | 134.5° |
| C9 | C10 | C12 | 115.5° | 118.7° |
| C10 | C9 | H12 | 117.8° | 119.8° |
| C8 | C7 | C12 | 115.9° | 118.7° |
| C8 | C7 | N | 124.2° | 120.7° |
| C7 | C8 | H4 | 118.0° | 119.4° |
| N2 | C10 | C12 | 108.6° | 106.9° |
| C10 | N2 | C11 | 104.7° | 109.6° |
| C10 | C12 | C7 | 122.3° | 118.6° |
| C10 | C12 | N3 | 106.7° | 106.1° |
| N2 | C11 | N3 | 113.9° | 110.1° |
| N2 | C11 | H10 | 123.1° | 125.0° |
| C12 | C7 | N | 119.9° | 120.6° |
| C7 | C12 | N3 | 130.8° | 135.3° |
| C7 | N | C6 | 123.8° | 120.0° |
| C7 | N | H9 | 118.1° | 120.0° |
| C12 | N3 | C11 | 106.1° | 107.3° |
| C12 | N3 | H1 | 126.9° | 126.3° |
| N | C6 | O | 123.4° | 120.0° |
| N | C6 | C5 | 115.0° | 120.0° |
| C6 | N | H9 | 118.1° | 120.0° |
| C11 | N3 | H1 | 126.9° | 126.3° |
| N3 | C11 | H10 | 123.1° | 124.9° |
| CL | C | C13 | 118.9° | 120.0° |
| CL | C | C1 | 119.3° | 120.0° |
| O | C6 | C5 | 121.7° | 120.0° |
| C6 | C5 | C4 | 110.6° | 109.5° |
| C6 | C5 | H2 | 109.2° | 109.5° |
| C6 | C5 | H3 | 109.2° | 109.5° |
| C | C13 | C4 | 119.8° | 119.9° |
| C13 | C | C1 | 121.8° | 120.0° |
| C | C13 | H5 | 120.1° | 120.0° |
| C13 | C4 | C5 | 120.0° | 119.9° |
| C13 | C4 | C3 | 118.8° | 120.1° |
| C4 | C13 | H5 | 120.1° | 120.0° |
| C | C1 | C2 | 118.6° | 120.0° |
| C | C1 | H8 | 120.7° | 120.0° |
| C5 | C4 | C3 | 121.0° | 120.0° |
| C4 | C5 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 109.2° | 109.5° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | H6 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | H7 | 119.9° | 120.0° |
| C2 | C1 | H8 | 120.7° | 120.0° |
| C2 | C3 | H6 | 119.6° | 120.0° |
| C3 | C2 | H7 | 119.9° | 120.0° |
| H2 | C5 | H3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | N1 | C8 | C7 | 0.1° | 0.1° |
| N1 | C9 | C10 | N2 | 175.5° | 179.9° |
| N1 | C9 | C10 | C12 | 1.5° | 0.0° |
| C9 | N1 | C8 | H4 | 179.9° | 180.0° |
| C8 | N1 | C9 | C10 | 1.1° | 0.1° |
| N1 | C8 | C7 | H4 | 180.0° | 179.9° |
| N1 | C8 | C7 | C12 | 0.7° | 0.0° |
| N1 | C8 | C7 | N | 178.4° | 179.9° |
| C8 | N1 | C9 | H12 | 178.9° | 180.0° |
| C9 | C10 | N2 | C12 | 177.1° | 180.0° |
| C9 | C10 | N2 | C11 | 176.9° | 180.0° |
| C9 | C10 | C12 | C7 | 0.9° | 0.0° |
| C9 | C10 | C12 | N3 | 177.4° | 180.0° |
| C8 | C7 | C12 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | N | 177.8° | 179.9° |
| C8 | C7 | C12 | N3 | 175.5° | 180.0° |
| C8 | C7 | N | C6 | 81.0° | 34.4° |
| C8 | C7 | N | H9 | 99.0° | 145.6° |
| N2 | C10 | C12 | C7 | 176.9° | 180.0° |
| N2 | C10 | C12 | N3 | 0.4° | 0.0° |
| C10 | N2 | C11 | N3 | 0.0° | 0.0° |
| C10 | N2 | C11 | H10 | 180.0° | 180.0° |
| N2 | C10 | C9 | H12 | 4.5° | 0.0° |
| C12 | C10 | N2 | C11 | 0.2° | 0.0° |
| C10 | C12 | C7 | N3 | 175.6° | 180.0° |
| C10 | C12 | C7 | N | 178.0° | 180.0° |
| C10 | C12 | N3 | C11 | 0.4° | 0.0° |
| C10 | C12 | N3 | H1 | 179.6° | 180.0° |
| C12 | C10 | C9 | H12 | 178.5° | 179.9° |
| N2 | C11 | N3 | C12 | 0.3° | 0.0° |
| N2 | C11 | N3 | H10 | 180.0° | 180.0° |
| N2 | C11 | N3 | H1 | 179.8° | 180.0° |
| C12 | C7 | N | C6 | 96.7° | 145.7° |
| C7 | C12 | N3 | C11 | 176.5° | 180.0° |
| C7 | C12 | N3 | H1 | 3.5° | 0.1° |
| C12 | C7 | C8 | H4 | 179.3° | 179.9° |
| C12 | C7 | N | H9 | 83.3° | 34.4° |
| N | C7 | C12 | N3 | 2.3° | 0.1° |
| C7 | N | C6 | H9 | 180.0° | 179.9° |
| C7 | N | C6 | O | 3.6° | 4.3° |
| C7 | N | C6 | C5 | 176.6° | 175.7° |
| N | C7 | C8 | H4 | 1.6° | 0.0° |
| C12 | N3 | C11 | H1 | 180.0° | 179.9° |
| C12 | N3 | C11 | H10 | 179.7° | 180.0° |
| N | C6 | O | C5 | 179.8° | 179.9° |
| N | C6 | C5 | C4 | 156.0° | 180.0° |
| N | C6 | C5 | H2 | 83.8° | 60.0° |
| N | C6 | C5 | H3 | 35.8° | 60.0° |
| CL | C | C13 | C1 | 178.8° | 179.5° |
| CL | C | C13 | C4 | 179.2° | 180.0° |
| CL | C | C1 | C2 | 177.4° | 179.8° |
| CL | C | C13 | H5 | 0.9° | 0.0° |
| CL | C | C1 | H8 | 2.7° | 0.2° |
| O | C6 | C5 | C4 | 23.8° | 0.0° |
| O | C6 | C5 | H2 | 96.3° | 120.0° |
| O | C6 | C5 | H3 | 144.0° | 120.0° |
| O | C6 | N | H9 | 176.4° | 175.7° |
| C6 | C5 | C4 | C13 | 80.6° | 89.7° |
| C6 | C5 | C4 | H2 | 120.2° | 120.0° |
| C6 | C5 | C4 | H3 | 120.2° | 120.0° |
| C6 | C5 | C4 | C3 | 94.6° | 90.1° |
| C6 | C5 | H2 | H3 | 119.5° | 120.0° |
| C5 | C6 | N | H9 | 3.4° | 4.4° |
| C | C13 | C4 | H5 | 180.0° | 180.0° |
| C | C13 | C4 | C5 | 173.3° | 179.7° |
| C | C13 | C4 | C3 | 2.0° | 0.1° |
| C13 | C | C1 | C2 | 1.4° | 0.6° |
| C13 | C | C1 | H8 | 178.6° | 179.8° |
| C4 | C13 | C | C1 | 0.4° | 0.5° |
| C13 | C4 | C5 | C3 | 175.2° | 179.8° |
| C13 | C4 | C3 | C2 | 1.9° | 0.2° |
| C13 | C4 | C5 | H2 | 159.2° | 30.3° |
| C13 | C4 | C5 | H3 | 39.6° | 150.3° |
| C13 | C4 | C3 | H6 | 178.1° | 179.7° |
| C | C1 | C2 | H8 | 180.0° | 179.6° |
| C | C1 | C2 | C3 | 1.6° | 0.4° |
| C1 | C | C13 | H5 | 179.6° | 179.5° |
| C | C1 | C2 | H7 | 178.5° | 179.5° |
| C5 | C4 | C3 | C2 | 173.4° | 179.9° |
| C4 | C5 | H2 | H3 | 119.5° | 120.0° |
| C5 | C4 | C13 | H5 | 6.7° | 0.3° |
| C5 | C4 | C3 | H6 | 6.6° | 0.1° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | H2 | 25.6° | 149.9° |
| C3 | C4 | C5 | H3 | 145.2° | 30.0° |
| C3 | C4 | C13 | H5 | 178.0° | 179.9° |
| C4 | C3 | C2 | H7 | 179.9° | 179.9° |
| C1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C1 | C2 | C3 | H6 | 179.9° | 179.9° |
| C3 | C2 | C1 | H8 | 178.4° | 180.0° |
| H1 | N3 | C11 | H10 | 0.2° | 0.0° |
| H6 | C3 | C2 | H7 | 0.1° | 0.0° |
| H7 | C2 | C1 | H8 | 1.6° | 0.1° |
