A1AMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| O1 | C2 | sing | 1.34Å | 1.31Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| N | C3 | sing | 1.46Å | 1.45Å | |
| C4 | N | sing | 1.35Å | 1.34Å | |
| O2 | C4 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.48Å | 1.50Å | |
| C5 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C10 | doub | 1.42Å | 1.40Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | BR | sing | 1.89Å | 1.90Å | |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 113.3° | 109.5° |
| C | C1 | C3 | 111.7° | 109.4° |
| C | C1 | H | 106.9° | 109.4° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C2 | O | 120.6° | 120.1° |
| C1 | C2 | O1 | 116.8° | 120.0° |
| C2 | C1 | C3 | 110.7° | 109.5° |
| C2 | C1 | H | 107.1° | 109.5° |
| O | C2 | O1 | 122.5° | 120.0° |
| C2 | O1 | H6 | 109.5° | 117.0° |
| C1 | C3 | N | 109.1° | 109.4° |
| C1 | C3 | C11 | 112.3° | 109.5° |
| C1 | C3 | H1 | 107.3° | 109.4° |
| C3 | C1 | H | 106.7° | 109.5° |
| C3 | N | C4 | 123.1° | 120.0° |
| N | C3 | C11 | 112.0° | 109.5° |
| N | C3 | H1 | 108.4° | 109.5° |
| C3 | N | H7 | 118.5° | 120.0° |
| N | C4 | O2 | 122.8° | 120.0° |
| N | C4 | C5 | 115.4° | 120.0° |
| C4 | N | H7 | 118.4° | 120.0° |
| O2 | C4 | C5 | 121.8° | 120.0° |
| C4 | C5 | N1 | 116.0° | 120.9° |
| C4 | C5 | C10 | 123.6° | 120.9° |
| C5 | N1 | C6 | 117.6° | 121.1° |
| N1 | C5 | C10 | 120.4° | 118.2° |
| N1 | C6 | N2 | 128.5° | 122.9° |
| N1 | C6 | H8 | 115.7° | 118.6° |
| C6 | N2 | C7 | 112.5° | 120.8° |
| N2 | C6 | H8 | 115.8° | 118.6° |
| N2 | C7 | N3 | 126.0° | 134.5° |
| N2 | C7 | C10 | 125.7° | 118.5° |
| C7 | N3 | C8 | 108.0° | 110.0° |
| N3 | C7 | C10 | 108.3° | 107.0° |
| C7 | N3 | H2 | 126.0° | 125.0° |
| N3 | C8 | C9 | 110.3° | 110.0° |
| C8 | N3 | H2 | 126.0° | 125.0° |
| N3 | C8 | H9 | 124.8° | 125.0° |
| C8 | C9 | C10 | 106.7° | 106.8° |
| C9 | C8 | H9 | 124.8° | 125.0° |
| C8 | C9 | H10 | 126.7° | 126.6° |
| C9 | C10 | C5 | 138.0° | 135.3° |
| C9 | C10 | C7 | 106.7° | 106.1° |
| C10 | C9 | H10 | 126.6° | 126.6° |
| C5 | C10 | C7 | 115.3° | 118.6° |
| C3 | C11 | C12 | 121.0° | 120.0° |
| C3 | C11 | C16 | 120.6° | 120.0° |
| C11 | C3 | H1 | 107.7° | 109.5° |
| C11 | C12 | C13 | 121.1° | 120.0° |
| C12 | C11 | C16 | 118.2° | 120.0° |
| C11 | C12 | H11 | 119.4° | 120.0° |
| C12 | C13 | C14 | 119.0° | 120.0° |
| C12 | C13 | H12 | 120.5° | 120.0° |
| C13 | C12 | H11 | 119.4° | 120.0° |
| C13 | C14 | BR | 119.5° | 120.1° |
| C13 | C14 | C15 | 121.3° | 119.9° |
| C14 | C13 | H12 | 120.5° | 120.0° |
| BR | C14 | C15 | 119.2° | 120.0° |
| C14 | C15 | C16 | 119.1° | 120.0° |
| C14 | C15 | H13 | 120.4° | 120.0° |
| C15 | C16 | C11 | 121.1° | 120.0° |
| C16 | C15 | H13 | 120.5° | 120.0° |
| C15 | C16 | H14 | 119.4° | 120.1° |
| C11 | C16 | H14 | 119.4° | 120.0° |
| H5 | C | H3 | 109.5° | 109.5° |
| H5 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 126.4° | 120.0° |
| C | C1 | C2 | H | 117.6° | 120.0° |
| C | C1 | C2 | O | 141.2° | 0.1° |
| C | C1 | C2 | O1 | 42.2° | 180.0° |
| C | C1 | C3 | H | 116.6° | 119.9° |
| C | C1 | C3 | N | 160.6° | 180.0° |
| C | C1 | C3 | C11 | 74.7° | 60.0° |
| C | C1 | C3 | H1 | 43.3° | 60.0° |
| C1 | C | H5 | H3 | 120.0° | 120.0° |
| C1 | C | H5 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C1 | C2 | O | O1 | 176.4° | 179.9° |
| C2 | C1 | C3 | H | 116.2° | 120.1° |
| C2 | C1 | C3 | N | 33.3° | 60.0° |
| C2 | C1 | C3 | C11 | 158.0° | 179.9° |
| C2 | C1 | C3 | H1 | 83.9° | 60.0° |
| C1 | C2 | O1 | H6 | 176.5° | 180.0° |
| C2 | C1 | C | H5 | 180.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | C | H4 | 60.0° | 60.0° |
| O | C2 | C1 | C3 | 92.4° | 120.0° |
| O | C2 | C1 | H | 23.6° | 119.9° |
| O | C2 | O1 | H6 | 0.0° | 0.0° |
| O1 | C2 | C1 | C3 | 84.2° | 60.0° |
| O1 | C2 | C1 | H | 159.8° | 60.0° |
| C1 | C3 | N | C11 | 124.9° | 120.0° |
| C1 | C3 | N | H1 | 116.5° | 120.0° |
| C1 | C3 | N | C4 | 149.7° | 85.0° |
| C1 | C3 | C11 | H1 | 117.8° | 120.0° |
| C1 | C3 | C11 | C12 | 110.2° | 100.0° |
| C1 | C3 | C11 | C16 | 74.5° | 80.0° |
| C3 | C1 | C | H5 | 54.2° | 60.0° |
| C3 | C1 | C | H3 | 174.2° | 180.0° |
| C3 | C1 | C | H4 | 65.8° | 60.0° |
| C1 | C3 | N | H7 | 30.3° | 95.0° |
| C3 | N | C4 | H7 | 180.0° | 180.0° |
| C3 | N | C4 | O2 | 7.5° | 0.1° |
| C3 | N | C4 | C5 | 172.5° | 180.0° |
| N | C3 | C11 | H1 | 119.1° | 120.1° |
| N | C3 | C11 | C12 | 126.7° | 140.0° |
| N | C3 | C11 | C16 | 48.6° | 40.0° |
| N | C3 | C1 | H | 82.9° | 60.1° |
| N | C4 | O2 | C5 | 179.9° | 180.0° |
| N | C4 | C5 | N1 | 4.7° | 0.0° |
| N | C4 | C5 | C10 | 173.0° | 180.0° |
| C4 | N | C3 | C11 | 85.5° | 155.0° |
| C4 | N | C3 | H1 | 33.2° | 35.0° |
| O2 | C4 | C5 | N1 | 175.4° | 179.9° |
| O2 | C4 | C5 | C10 | 6.9° | 0.0° |
| O2 | C4 | N | H7 | 172.5° | 179.9° |
| C4 | C5 | N1 | C10 | 177.8° | 180.0° |
| C4 | C5 | N1 | C6 | 176.6° | 180.0° |
| C4 | C5 | C10 | C9 | 1.7° | 0.1° |
| C4 | C5 | C10 | C7 | 178.3° | 180.0° |
| C5 | C4 | N | H7 | 7.5° | 0.0° |
| C5 | N1 | C6 | N2 | 2.2° | 0.0° |
| N1 | C5 | C10 | C9 | 179.3° | 179.9° |
| N1 | C5 | C10 | C7 | 0.7° | 0.0° |
| C5 | N1 | C6 | H8 | 177.8° | 179.9° |
| N1 | C6 | N2 | H8 | 180.0° | 179.9° |
| N1 | C6 | N2 | C7 | 0.9° | 0.0° |
| C6 | N1 | C5 | C10 | 1.2° | 0.0° |
| C6 | N2 | C7 | N3 | 180.0° | 180.0° |
| C6 | N2 | C7 | C10 | 1.4° | 0.0° |
| N2 | C7 | N3 | C10 | 178.8° | 180.0° |
| N2 | C7 | N3 | C8 | 178.0° | 179.9° |
| N2 | C7 | C10 | C9 | 177.9° | 180.0° |
| N2 | C7 | C10 | C5 | 2.1° | 0.0° |
| N2 | C7 | N3 | H2 | 2.0° | 0.0° |
| C7 | N2 | C6 | H8 | 179.1° | 179.9° |
| C7 | N3 | C8 | H2 | 180.0° | 179.9° |
| C7 | N3 | C8 | C9 | 0.4° | 0.1° |
| N3 | C7 | C10 | C9 | 0.9° | 0.1° |
| N3 | C7 | C10 | C5 | 179.1° | 180.0° |
| C7 | N3 | C8 | H9 | 179.7° | 180.0° |
| N3 | C8 | C9 | H9 | 180.0° | 180.0° |
| N3 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | N3 | C7 | C10 | 0.8° | 0.1° |
| N3 | C8 | C9 | H10 | 179.8° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 179.3° | 179.9° |
| C8 | C9 | C10 | C7 | 0.7° | 0.0° |
| C9 | C8 | N3 | H2 | 179.6° | 180.0° |
| C9 | C10 | C5 | C7 | 180.0° | 179.9° |
| C10 | C9 | C8 | H9 | 179.8° | 180.0° |
| C5 | C10 | C9 | H10 | 0.7° | 0.2° |
| C10 | C7 | N3 | H2 | 179.2° | 180.0° |
| C7 | C10 | C9 | H10 | 179.3° | 179.9° |
| C3 | C11 | C12 | C16 | 175.4° | 179.9° |
| C3 | C11 | C12 | C13 | 174.8° | 180.0° |
| C3 | C11 | C16 | C15 | 175.0° | 179.8° |
| C3 | C11 | C12 | H11 | 5.2° | 0.0° |
| C3 | C11 | C16 | H14 | 5.0° | 0.3° |
| C11 | C3 | C1 | H | 41.8° | 60.0° |
| C11 | C3 | N | H7 | 94.5° | 25.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.2° | 0.1° |
| C12 | C11 | C16 | C15 | 0.4° | 0.3° |
| C11 | C12 | C13 | H12 | 178.7° | 179.7° |
| C12 | C11 | C16 | H14 | 179.6° | 179.8° |
| C12 | C11 | C3 | H1 | 7.6° | 19.9° |
| C12 | C13 | C14 | H12 | 180.0° | 179.7° |
| C12 | C13 | C14 | BR | 178.7° | 179.7° |
| C12 | C13 | C14 | C15 | 1.7° | 0.3° |
| C13 | C12 | C11 | C16 | 0.6° | 0.1° |
| C13 | C14 | BR | C15 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 1.5° | 0.5° |
| C13 | C14 | C15 | H13 | 178.5° | 180.0° |
| C14 | C13 | C12 | H11 | 178.8° | 180.0° |
| BR | C14 | C15 | C16 | 178.9° | 179.5° |
| BR | C14 | C13 | H12 | 1.3° | 0.1° |
| BR | C14 | C15 | H13 | 1.0° | 0.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.5° |
| C14 | C15 | C16 | C11 | 0.9° | 0.5° |
| C15 | C14 | C13 | H12 | 178.3° | 180.0° |
| C14 | C15 | C16 | H14 | 179.1° | 180.0° |
| C15 | C16 | C11 | H14 | 180.0° | 179.5° |
| C11 | C16 | C15 | H13 | 179.2° | 180.0° |
| C16 | C11 | C12 | H11 | 179.4° | 180.0° |
| C16 | C11 | C3 | H1 | 167.7° | 160.0° |
| H2 | N3 | C8 | H9 | 0.4° | 0.1° |
| H9 | C8 | C9 | H10 | 0.2° | 0.1° |
| H12 | C13 | C12 | H11 | 1.2° | 0.3° |
| H13 | C15 | C16 | H14 | 0.8° | 0.5° |
| H1 | C3 | C1 | H | 159.9° | 179.9° |
| H1 | C3 | N | H7 | 146.8° | 145.0° |
| H | C1 | C | H5 | 62.3° | 60.0° |
| H | C1 | C | H3 | 57.7° | 60.0° |
| H | C1 | C | H4 | 177.7° | 180.0° |
| H5 | C | H3 | H4 | 120.0° | 120.0° |
