UGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | trip | 1.14Å | 1.14Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.43Å | 1.44Å | |
| N2 | C | sing | 1.35Å | 1.35Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C7 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N3 | C12 | 117.4° | 121.8° |
| N3 | C11 | C10 | 123.5° | 120.9° |
| N3 | C11 | H9 | 118.2° | 119.5° |
| N3 | C12 | C8 | 123.5° | 120.6° |
| N3 | C12 | H8 | 118.3° | 119.7° |
| C11 | C10 | C9 | 118.5° | 119.2° |
| C11 | C10 | H3 | 120.8° | 120.4° |
| C10 | C11 | H9 | 118.3° | 119.5° |
| C12 | C8 | C9 | 117.7° | 119.0° |
| C12 | C8 | N2 | 123.8° | 120.5° |
| C8 | C12 | H8 | 118.2° | 119.7° |
| C10 | C9 | C8 | 119.4° | 118.4° |
| C9 | C10 | H3 | 120.8° | 120.4° |
| C10 | C9 | H10 | 120.3° | 120.8° |
| C9 | C8 | N2 | 116.8° | 120.5° |
| C8 | C9 | H10 | 120.3° | 120.8° |
| C8 | N2 | C | 127.7° | 120.0° |
| C8 | N2 | H7 | 116.1° | 120.0° |
| N1 | C6 | C5 | 178.4° | 179.9° |
| O | C | N2 | 123.6° | 120.0° |
| O | C | C1 | 121.6° | 120.0° |
| C6 | C5 | C7 | 120.2° | 120.6° |
| C6 | C5 | C4 | 121.7° | 120.5° |
| N2 | C | C1 | 114.7° | 120.0° |
| C | N2 | H7 | 116.2° | 120.0° |
| C | C1 | C2 | 109.6° | 109.5° |
| C | C1 | H5 | 109.4° | 109.5° |
| C | C1 | H6 | 109.4° | 109.5° |
| C5 | C7 | C2 | 119.7° | 118.3° |
| C7 | C5 | C4 | 118.1° | 118.9° |
| C5 | C7 | H2 | 120.2° | 120.8° |
| C7 | C2 | C1 | 121.1° | 120.3° |
| C7 | C2 | C3 | 117.4° | 119.3° |
| C2 | C7 | H2 | 120.1° | 120.9° |
| C5 | C4 | N | 123.2° | 120.5° |
| C5 | C4 | H1 | 118.4° | 119.8° |
| C1 | C2 | C3 | 121.4° | 120.4° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C3 | N | 124.3° | 121.1° |
| C2 | C3 | H4 | 117.9° | 119.5° |
| C4 | N | C3 | 117.3° | 121.9° |
| N | C4 | H1 | 118.4° | 119.7° |
| N | C3 | H4 | 117.8° | 119.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | N3 | C12 | C8 | 0.7° | 0.0° |
| N3 | C11 | C10 | C9 | 0.5° | 0.0° |
| N3 | C11 | C10 | H3 | 179.5° | 179.9° |
| C11 | N3 | C12 | H8 | 179.2° | 180.0° |
| C12 | N3 | C11 | C10 | 0.9° | 0.0° |
| N3 | C12 | C8 | H8 | 180.0° | 180.0° |
| N3 | C12 | C8 | C9 | 0.7° | 0.0° |
| N3 | C12 | C8 | N2 | 164.3° | 179.9° |
| C12 | N3 | C11 | H9 | 179.1° | 180.0° |
| C11 | C10 | C9 | H3 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 2.0° | 0.0° |
| C11 | C10 | C9 | H10 | 178.0° | 179.9° |
| C12 | C8 | C9 | C10 | 2.0° | 0.0° |
| C12 | C8 | C9 | N2 | 166.0° | 179.9° |
| C12 | C8 | N2 | C | 23.3° | 147.3° |
| C12 | C8 | N2 | H7 | 156.7° | 32.7° |
| C12 | C8 | C9 | H10 | 177.9° | 179.9° |
| C10 | C9 | C8 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | N2 | 164.0° | 179.9° |
| C9 | C10 | C11 | H9 | 179.5° | 180.0° |
| C9 | C8 | N2 | C | 141.8° | 32.7° |
| C8 | C9 | C10 | H3 | 178.1° | 179.9° |
| C9 | C8 | N2 | H7 | 38.1° | 147.3° |
| C9 | C8 | C12 | H8 | 179.3° | 180.0° |
| C8 | N2 | C | O | 26.0° | 5.3° |
| C8 | N2 | C | H7 | 180.0° | 180.0° |
| C8 | N2 | C | C1 | 157.5° | 174.7° |
| N2 | C8 | C12 | H8 | 15.7° | 0.1° |
| N2 | C8 | C9 | H10 | 16.0° | 0.0° |
| N1 | C6 | C5 | C7 | 11.3° | 6.9° |
| N1 | C6 | C5 | C4 | 168.3° | 173.1° |
| O | C | N2 | C1 | 176.4° | 180.0° |
| O | C | C1 | C2 | 8.2° | 0.0° |
| O | C | C1 | H5 | 111.8° | 120.0° |
| O | C | C1 | H6 | 128.2° | 120.0° |
| O | C | N2 | H7 | 154.0° | 174.7° |
| C6 | C5 | C7 | C4 | 179.7° | 179.9° |
| C6 | C5 | C7 | C2 | 179.3° | 180.0° |
| C6 | C5 | C4 | N | 179.5° | 180.0° |
| C6 | C5 | C4 | H1 | 0.5° | 0.2° |
| C6 | C5 | C7 | H2 | 0.7° | 0.1° |
| N2 | C | C1 | C2 | 175.3° | 180.0° |
| N2 | C | C1 | H5 | 64.7° | 60.0° |
| N2 | C | C1 | H6 | 55.3° | 60.0° |
| C | C1 | C2 | C7 | 69.9° | 90.0° |
| C | C1 | C2 | H5 | 120.0° | 120.0° |
| C | C1 | C2 | H6 | 120.0° | 120.0° |
| C | C1 | C2 | C3 | 107.4° | 90.3° |
| C | C1 | H5 | H6 | 119.9° | 120.0° |
| C1 | C | N2 | H7 | 22.5° | 5.3° |
| C5 | C7 | C2 | H2 | 180.0° | 179.9° |
| C5 | C7 | C2 | C1 | 177.0° | 180.0° |
| C5 | C7 | C2 | C3 | 0.4° | 0.2° |
| C7 | C5 | C4 | N | 0.2° | 0.0° |
| C7 | C5 | C4 | H1 | 179.8° | 179.7° |
| C2 | C7 | C5 | C4 | 0.4° | 0.0° |
| C7 | C2 | C1 | C3 | 177.3° | 179.7° |
| C7 | C2 | C3 | N | 0.2° | 0.5° |
| C7 | C2 | C3 | H4 | 179.8° | 180.0° |
| C7 | C2 | C1 | H5 | 170.1° | 150.0° |
| C7 | C2 | C1 | H6 | 50.1° | 30.0° |
| C5 | C4 | N | H1 | 180.0° | 179.7° |
| C5 | C4 | N | C3 | 0.1° | 0.2° |
| C4 | C5 | C7 | H2 | 179.6° | 180.0° |
| C1 | C2 | C3 | N | 177.3° | 179.8° |
| C1 | C2 | C7 | H2 | 3.0° | 0.0° |
| C1 | C2 | C3 | H4 | 2.7° | 0.3° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | N | C4 | 0.1° | 0.5° |
| C2 | C3 | N | H4 | 180.0° | 179.5° |
| C3 | C2 | C7 | H2 | 179.6° | 179.7° |
| C3 | C2 | C1 | H5 | 12.6° | 29.7° |
| C3 | C2 | C1 | H6 | 132.6° | 149.7° |
| C4 | N | C3 | H4 | 179.9° | 180.0° |
| C3 | N | C4 | H1 | 180.0° | 179.9° |
| H3 | C10 | C11 | H9 | 0.5° | 0.1° |
| H3 | C10 | C9 | H10 | 2.0° | 0.0° |
