47U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C7 | N2 | sing | 1.35Å | 1.35Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| N2 | C8 | sing | 1.39Å | 1.40Å | |
| C8 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N1 | 123.7° | 126.2° |
| C4 | C3 | C5 | 128.3° | 126.1° |
| C3 | C4 | H1 | 109.5° | 109.4° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C2 | N1 | C3 | 130.9° | 126.0° |
| C2 | N1 | N | 119.4° | 126.1° |
| N1 | C2 | H11 | 109.5° | 109.4° |
| N1 | C2 | H12 | 109.5° | 109.5° |
| N1 | C2 | H13 | 109.5° | 109.4° |
| N1 | C3 | C5 | 107.9° | 107.7° |
| C3 | N1 | N | 109.7° | 107.9° |
| C3 | C5 | C6 | 128.6° | 126.1° |
| C3 | C5 | C1 | 104.6° | 107.9° |
| N1 | N | C1 | 106.1° | 108.2° |
| C6 | C5 | C1 | 126.7° | 126.0° |
| C5 | C6 | C7 | 112.9° | 109.5° |
| C5 | C6 | H4 | 108.6° | 109.4° |
| C5 | C6 | H5 | 108.6° | 109.5° |
| C5 | C1 | N | 111.7° | 108.2° |
| C5 | C1 | C | 128.4° | 125.9° |
| C6 | C7 | N2 | 115.5° | 120.0° |
| C6 | C7 | O | 121.3° | 120.0° |
| C7 | C6 | H4 | 108.6° | 109.5° |
| C7 | C6 | H5 | 108.6° | 109.5° |
| N | C1 | C | 119.9° | 125.9° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.4° | 109.5° |
| N2 | C7 | O | 123.2° | 120.0° |
| C7 | N2 | C8 | 127.2° | 120.0° |
| C7 | N2 | H6 | 116.4° | 120.0° |
| N2 | C8 | N3 | 116.0° | 119.7° |
| N2 | C8 | C9 | 121.2° | 119.7° |
| C8 | N2 | H6 | 116.4° | 120.0° |
| N3 | C8 | C9 | 122.8° | 120.6° |
| C8 | N3 | C12 | 117.5° | 121.6° |
| C8 | C9 | C10 | 117.9° | 119.2° |
| C8 | C9 | H7 | 121.1° | 120.4° |
| N3 | C12 | C11 | 123.7° | 120.9° |
| N3 | C12 | H10 | 118.2° | 119.6° |
| C9 | C10 | C11 | 119.9° | 118.4° |
| C10 | C9 | H7 | 121.1° | 120.4° |
| C9 | C10 | H8 | 120.1° | 120.8° |
| C12 | C11 | C10 | 118.1° | 119.3° |
| C12 | C11 | H9 | 121.0° | 120.3° |
| C11 | C12 | H10 | 118.1° | 119.5° |
| C11 | C10 | H8 | 120.0° | 120.7° |
| C10 | C11 | H9 | 120.9° | 120.3° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.4° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.4° | 109.4° |
| H11 | C2 | H13 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.4° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N1 | C2 | 1.4° | 0.1° |
| C4 | C3 | N1 | C5 | 179.5° | 180.0° |
| C4 | C3 | N1 | N | 179.6° | 179.8° |
| C4 | C3 | C5 | C6 | 3.7° | 0.0° |
| C4 | C3 | C5 | C1 | 179.8° | 179.7° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.1° |
| C2 | N1 | C3 | N | 179.1° | 180.0° |
| C2 | N1 | C3 | C5 | 179.1° | 179.9° |
| C2 | N1 | N | C1 | 178.5° | 179.9° |
| N1 | C2 | H11 | H12 | 120.0° | 120.0° |
| N1 | C2 | H11 | H13 | 120.0° | 119.9° |
| N1 | C2 | H12 | H13 | 120.0° | 120.0° |
| N1 | C3 | C5 | C6 | 175.8° | 179.9° |
| N1 | C3 | C5 | C1 | 0.7° | 0.3° |
| C3 | N1 | N | C1 | 0.7° | 0.0° |
| N1 | C3 | C4 | H1 | 90.3° | 90.0° |
| N1 | C3 | C4 | H2 | 149.7° | 150.0° |
| N1 | C3 | C4 | H3 | 29.7° | 29.9° |
| C3 | N1 | C2 | H11 | 178.9° | 90.0° |
| C3 | N1 | C2 | H12 | 59.0° | 30.0° |
| C3 | N1 | C2 | H13 | 61.1° | 150.0° |
| C5 | C3 | N1 | N | 0.1° | 0.2° |
| C3 | C5 | C6 | C1 | 175.8° | 179.6° |
| C3 | C5 | C6 | C7 | 83.4° | 89.7° |
| C3 | C5 | C1 | N | 1.2° | 0.3° |
| C3 | C5 | C1 | C | 178.0° | 179.8° |
| C5 | C3 | C4 | H1 | 90.3° | 90.0° |
| C5 | C3 | C4 | H2 | 29.7° | 30.0° |
| C5 | C3 | C4 | H3 | 149.7° | 150.0° |
| C3 | C5 | C6 | H4 | 37.2° | 30.3° |
| C3 | C5 | C6 | H5 | 156.2° | 150.2° |
| N1 | N | C1 | C5 | 1.2° | 0.2° |
| N1 | N | C1 | C | 178.1° | 179.9° |
| N | N1 | C2 | H11 | 0.0° | 90.0° |
| N | N1 | C2 | H12 | 120.0° | 150.0° |
| N | N1 | C2 | H13 | 120.0° | 29.9° |
| C5 | C6 | C7 | H4 | 120.5° | 119.9° |
| C5 | C6 | C7 | H5 | 120.5° | 120.0° |
| C6 | C5 | C1 | N | 175.4° | 180.0° |
| C6 | C5 | C1 | C | 5.4° | 0.1° |
| C5 | C6 | C7 | N2 | 174.5° | 180.0° |
| C5 | C6 | C7 | O | 5.6° | 0.0° |
| C5 | C6 | H4 | H5 | 118.4° | 119.9° |
| C1 | C5 | C6 | C7 | 92.4° | 89.9° |
| C5 | C1 | N | C | 179.3° | 179.9° |
| C1 | C5 | C6 | H4 | 147.1° | 150.1° |
| C1 | C5 | C6 | H5 | 28.1° | 30.2° |
| C5 | C1 | C | H14 | 179.2° | 90.0° |
| C5 | C1 | C | H15 | 60.8° | 150.1° |
| C5 | C1 | C | H16 | 59.1° | 30.1° |
| C6 | C7 | N2 | O | 179.9° | 180.0° |
| C6 | C7 | N2 | C8 | 179.8° | 174.9° |
| C7 | C6 | H4 | H5 | 118.4° | 120.1° |
| C6 | C7 | N2 | H6 | 0.1° | 5.1° |
| N | C1 | C | H14 | 0.0° | 89.9° |
| N | C1 | C | H15 | 120.0° | 30.0° |
| N | C1 | C | H16 | 120.0° | 150.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.1° |
| C1 | C | H15 | H16 | 119.9° | 120.0° |
| C7 | N2 | C8 | H6 | 180.0° | 180.0° |
| C7 | N2 | C8 | N3 | 136.4° | 4.8° |
| C7 | N2 | C8 | C9 | 42.5° | 174.9° |
| N2 | C7 | C6 | H4 | 54.0° | 60.0° |
| N2 | C7 | C6 | H5 | 65.0° | 60.0° |
| O | C7 | N2 | C8 | 0.3° | 5.1° |
| O | C7 | C6 | H4 | 126.1° | 120.0° |
| O | C7 | C6 | H5 | 114.9° | 120.0° |
| O | C7 | N2 | H6 | 179.7° | 174.9° |
| N2 | C8 | N3 | C9 | 178.9° | 179.7° |
| N2 | C8 | N3 | C12 | 179.5° | 179.7° |
| N2 | C8 | C9 | C10 | 179.1° | 179.7° |
| N2 | C8 | C9 | H7 | 0.9° | 0.3° |
| N3 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | N3 | C12 | C11 | 0.3° | 0.0° |
| N3 | C8 | N2 | H6 | 43.6° | 175.2° |
| N3 | C8 | C9 | H7 | 179.7° | 180.0° |
| C8 | N3 | C12 | H10 | 179.7° | 180.0° |
| C9 | C8 | N3 | C12 | 0.6° | 0.0° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | N2 | H6 | 137.5° | 5.1° |
| C8 | C9 | C10 | H8 | 179.6° | 180.0° |
| N3 | C12 | C11 | H10 | 180.0° | 180.0° |
| N3 | C12 | C11 | C10 | 0.3° | 0.0° |
| N3 | C12 | C11 | H9 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H9 | 179.3° | 180.0° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | H8 | 179.3° | 180.0° |
| C11 | C10 | C9 | H7 | 179.6° | 180.0° |
| C10 | C11 | C12 | H10 | 179.7° | 180.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H7 | C9 | C10 | H8 | 0.4° | 0.0° |
| H8 | C10 | C11 | H9 | 0.7° | 0.0° |
| H9 | C11 | C12 | H10 | 0.3° | 0.0° |
| H11 | C2 | H12 | H13 | 120.0° | 120.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
