A1BGR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | O1 | sing | 1.21Å | 1.42Å | |
| O1 | C2 | sing | 1.34Å | 1.38Å | |
| C2 | C3 | sing | 1.48Å | 1.47Å | |
| C3 | O2 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C4 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.74Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | O3 | doub | 1.22Å | 1.23Å | |
| C9 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C10 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | O4 | sing | 1.43Å | 1.42Å | |
| C8 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C15 | doub | 1.36Å | 1.35Å | |
| C15 | C16 | sing | 1.42Å | 1.40Å | |
| C16 | O5 | doub | 1.22Å | 1.28Å | |
| N1 | C16 | sing | 1.35Å | 1.35Å | |
| C4 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | O1 | 122.2° | 124.6° |
| C1 | N1 | C16 | 129.8° | 124.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | O1 | C2 | 106.6° | 112.2° |
| O1 | N1 | C16 | 107.9° | 110.9° |
| O1 | C2 | C3 | 118.7° | 126.4° |
| O1 | C2 | C15 | 109.0° | 107.2° |
| C2 | C3 | O2 | 120.6° | 120.0° |
| C2 | C3 | N2 | 114.6° | 120.0° |
| C3 | C2 | C15 | 132.3° | 126.4° |
| O2 | C3 | N2 | 124.8° | 120.0° |
| C3 | N2 | C4 | 127.3° | 120.0° |
| C3 | N2 | H4 | 116.4° | 120.0° |
| N2 | C4 | C5 | 120.4° | 120.0° |
| N2 | C4 | C14 | 119.6° | 120.0° |
| C4 | N2 | H4 | 116.4° | 120.0° |
| C4 | C5 | C6 | 118.9° | 120.1° |
| C5 | C4 | C14 | 119.9° | 120.1° |
| C4 | C5 | H5 | 120.6° | 119.9° |
| C5 | C6 | CL1 | 118.8° | 119.9° |
| C5 | C6 | C7 | 121.5° | 120.3° |
| C6 | C5 | H5 | 120.5° | 119.9° |
| CL1 | C6 | C7 | 119.7° | 119.9° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | H6 | 120.1° | 120.1° |
| C7 | C8 | C9 | 121.9° | 120.1° |
| C7 | C8 | C14 | 119.3° | 119.8° |
| C8 | C7 | H6 | 120.1° | 119.9° |
| C8 | C9 | O3 | 120.1° | 120.0° |
| C8 | C9 | N3 | 117.0° | 120.0° |
| C9 | C8 | C14 | 118.8° | 120.1° |
| O3 | C9 | N3 | 122.8° | 120.0° |
| C9 | N3 | C10 | 126.7° | 120.0° |
| C9 | N3 | H7 | 116.6° | 120.0° |
| N3 | C10 | C11 | 109.1° | 109.5° |
| N3 | C10 | C12 | 111.9° | 109.5° |
| N3 | C10 | C13 | 107.9° | 109.5° |
| C10 | N3 | H7 | 116.7° | 120.0° |
| C11 | C10 | C12 | 109.0° | 109.5° |
| C11 | C10 | C13 | 109.2° | 109.4° |
| C10 | C11 | H8 | 109.5° | 109.4° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C12 | C10 | C13 | 109.7° | 109.5° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H13 | 109.5° | 109.5° |
| C10 | C12 | H11 | 109.4° | 109.5° |
| C10 | C13 | O4 | 114.3° | 109.5° |
| C10 | C13 | H14 | 108.2° | 109.5° |
| C10 | C13 | H15 | 108.3° | 109.5° |
| O4 | C13 | H14 | 108.3° | 109.5° |
| O4 | C13 | H15 | 108.2° | 109.5° |
| C13 | O4 | H16 | 109.5° | 114.0° |
| C8 | C14 | C4 | 120.4° | 119.8° |
| C8 | C14 | H17 | 119.8° | 120.1° |
| C2 | C15 | C16 | 108.3° | 104.0° |
| C2 | C15 | H18 | 125.8° | 128.0° |
| C15 | C16 | O5 | 127.1° | 127.1° |
| C15 | C16 | N1 | 108.2° | 105.7° |
| C16 | C15 | H18 | 125.9° | 128.0° |
| O5 | C16 | N1 | 124.7° | 127.2° |
| C4 | C14 | H17 | 119.8° | 120.1° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H12 | C12 | H11 | 109.5° | 109.5° |
| H13 | C12 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | O1 | C16 | 179.5° | 179.7° |
| C1 | N1 | O1 | C2 | 179.7° | 179.7° |
| C1 | N1 | C16 | C15 | 179.4° | 179.7° |
| C1 | N1 | C16 | O5 | 0.5° | 0.3° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 119.9° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | O1 | C2 | C3 | 179.5° | 180.0° |
| N1 | O1 | C2 | C15 | 0.2° | 0.0° |
| O1 | N1 | C16 | C15 | 1.2° | 0.0° |
| O1 | N1 | C16 | O5 | 179.9° | 180.0° |
| O1 | N1 | C1 | H3 | 0.0° | 0.0° |
| O1 | N1 | C1 | H1 | 120.0° | 120.0° |
| O1 | N1 | C1 | H2 | 120.0° | 119.9° |
| O1 | C2 | C3 | C15 | 179.1° | 180.0° |
| O1 | C2 | C3 | O2 | 179.3° | 179.9° |
| O1 | C2 | C3 | N2 | 0.1° | 0.0° |
| O1 | C2 | C15 | C16 | 0.5° | 0.0° |
| C2 | O1 | N1 | C16 | 0.8° | 0.0° |
| O1 | C2 | C15 | H18 | 179.5° | 180.0° |
| C2 | C3 | O2 | N2 | 179.1° | 179.9° |
| C2 | C3 | N2 | C4 | 171.6° | 174.7° |
| C3 | C2 | C15 | C16 | 178.6° | 180.0° |
| C3 | C2 | C15 | H18 | 1.4° | 0.0° |
| C2 | C3 | N2 | H4 | 8.5° | 5.2° |
| O2 | C3 | N2 | C4 | 9.3° | 5.4° |
| O2 | C3 | C2 | C15 | 0.2° | 0.0° |
| O2 | C3 | N2 | H4 | 170.7° | 174.7° |
| C3 | N2 | C4 | H4 | 180.0° | 179.9° |
| C3 | N2 | C4 | C5 | 56.1° | 146.7° |
| N2 | C3 | C2 | C15 | 179.0° | 180.0° |
| C3 | N2 | C4 | C14 | 118.8° | 33.6° |
| N2 | C4 | C5 | C14 | 174.8° | 179.7° |
| N2 | C4 | C5 | C6 | 179.3° | 179.7° |
| N2 | C4 | C14 | C8 | 177.3° | 179.7° |
| N2 | C4 | C5 | H5 | 0.7° | 0.3° |
| N2 | C4 | C14 | H17 | 2.7° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | CL1 | 178.0° | 179.9° |
| C4 | C5 | C6 | C7 | 4.3° | 0.0° |
| C5 | C4 | C14 | C8 | 2.5° | 0.0° |
| C5 | C4 | N2 | H4 | 124.0° | 33.4° |
| C5 | C4 | C14 | H17 | 177.6° | 180.0° |
| C5 | C6 | CL1 | C7 | 177.7° | 179.9° |
| C5 | C6 | C7 | C8 | 2.1° | 0.0° |
| C6 | C5 | C4 | C14 | 4.4° | 0.0° |
| C5 | C6 | C7 | H6 | 177.9° | 180.0° |
| CL1 | C6 | C7 | C8 | 179.7° | 179.9° |
| CL1 | C6 | C5 | H5 | 2.0° | 0.1° |
| CL1 | C6 | C7 | H6 | 0.3° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.7° | 180.0° |
| C6 | C7 | C8 | C14 | 0.0° | 0.0° |
| C7 | C6 | C5 | H5 | 175.7° | 180.0° |
| C7 | C8 | C9 | C14 | 179.7° | 179.9° |
| C7 | C8 | C9 | O3 | 152.1° | 180.0° |
| C7 | C8 | C9 | N3 | 29.4° | 0.1° |
| C7 | C8 | C14 | C4 | 0.2° | 0.1° |
| C7 | C8 | C14 | H17 | 179.8° | 180.0° |
| C8 | C9 | O3 | N3 | 178.5° | 179.9° |
| C8 | C9 | N3 | C10 | 175.6° | 180.0° |
| C9 | C8 | C14 | C4 | 179.9° | 180.0° |
| C8 | C9 | N3 | H7 | 4.4° | 0.1° |
| C9 | C8 | C7 | H6 | 0.3° | 0.1° |
| C9 | C8 | C14 | H17 | 0.1° | 0.1° |
| O3 | C9 | N3 | C10 | 5.9° | 0.0° |
| O3 | C9 | C8 | C14 | 27.6° | 0.1° |
| O3 | C9 | N3 | H7 | 174.1° | 180.0° |
| C9 | N3 | C10 | H7 | 180.0° | 179.9° |
| C9 | N3 | C10 | C11 | 166.0° | 60.0° |
| C9 | N3 | C10 | C12 | 45.3° | 60.0° |
| C9 | N3 | C10 | C13 | 75.5° | 180.0° |
| N3 | C9 | C8 | C14 | 151.0° | 180.0° |
| N3 | C10 | C11 | C12 | 122.5° | 120.0° |
| N3 | C10 | C11 | C13 | 117.7° | 120.0° |
| N3 | C10 | C12 | C13 | 119.7° | 120.0° |
| N3 | C10 | C13 | O4 | 60.5° | 180.0° |
| N3 | C10 | C13 | H14 | 178.7° | 60.0° |
| N3 | C10 | C13 | H15 | 60.2° | 60.0° |
| N3 | C10 | C11 | H8 | 180.0° | 60.0° |
| N3 | C10 | C11 | H9 | 60.0° | 180.0° |
| N3 | C10 | C11 | H10 | 60.0° | 60.0° |
| N3 | C10 | C12 | H12 | 180.0° | 60.0° |
| N3 | C10 | C12 | H13 | 60.0° | 180.0° |
| N3 | C10 | C12 | H11 | 60.0° | 60.0° |
| C11 | C10 | C12 | C13 | 119.5° | 120.0° |
| C11 | C10 | C13 | O4 | 58.0° | 60.0° |
| C11 | C10 | N3 | H7 | 14.0° | 119.9° |
| C11 | C10 | C13 | H14 | 62.8° | 180.0° |
| C11 | C10 | C13 | H15 | 178.6° | 60.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C11 | C10 | C12 | H12 | 59.2° | 180.0° |
| C11 | C10 | C12 | H13 | 60.8° | 59.9° |
| C11 | C10 | C12 | H11 | 179.2° | 60.0° |
| C12 | C10 | C13 | O4 | 177.3° | 60.0° |
| C12 | C10 | N3 | H7 | 134.7° | 120.0° |
| C12 | C10 | C13 | H14 | 56.6° | 60.0° |
| C12 | C10 | C13 | H15 | 62.0° | 180.0° |
| C12 | C10 | C11 | H8 | 57.5° | 60.0° |
| C12 | C10 | C11 | H9 | 177.5° | 60.0° |
| C12 | C10 | C11 | H10 | 62.5° | 180.0° |
| C10 | C12 | H12 | H13 | 120.0° | 120.0° |
| C10 | C12 | H12 | H11 | 120.0° | 120.0° |
| C10 | C12 | H13 | H11 | 120.0° | 120.0° |
| C10 | C13 | O4 | H14 | 120.7° | 120.0° |
| C10 | C13 | O4 | H15 | 120.7° | 120.0° |
| C13 | C10 | N3 | H7 | 104.5° | 0.0° |
| C10 | C13 | H14 | H15 | 117.8° | 120.0° |
| C13 | C10 | C11 | H8 | 62.3° | 180.0° |
| C13 | C10 | C11 | H9 | 57.7° | 60.0° |
| C13 | C10 | C11 | H10 | 177.7° | 60.0° |
| C13 | C10 | C12 | H12 | 60.3° | 60.0° |
| C13 | C10 | C12 | H13 | 179.7° | 60.0° |
| C13 | C10 | C12 | H11 | 59.7° | 180.0° |
| C10 | C13 | O4 | H16 | 180.0° | 180.0° |
| O4 | C13 | H14 | H15 | 117.8° | 120.0° |
| C8 | C14 | C4 | H17 | 180.0° | 179.9° |
| C14 | C8 | C7 | H6 | 180.0° | 180.0° |
| C2 | C15 | C16 | H18 | 180.0° | 180.0° |
| C2 | C15 | C16 | O5 | 180.0° | 180.0° |
| C2 | C15 | C16 | N1 | 1.1° | 0.0° |
| C15 | C16 | O5 | N1 | 178.7° | 180.0° |
| O5 | C16 | C15 | H18 | 0.0° | 0.0° |
| N1 | C16 | C15 | H18 | 178.9° | 180.0° |
| C16 | N1 | C1 | H3 | 179.4° | 179.7° |
| C16 | N1 | C1 | H1 | 60.6° | 60.3° |
| C16 | N1 | C1 | H2 | 59.4° | 59.8° |
| C14 | C4 | C5 | H5 | 175.6° | 180.0° |
| C14 | C4 | N2 | H4 | 61.2° | 146.4° |
| H14 | C13 | O4 | H16 | 59.3° | 60.0° |
| H15 | C13 | O4 | H16 | 59.3° | 60.0° |
| H3 | C1 | H1 | H2 | 119.9° | 120.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H12 | C12 | H13 | H11 | 120.0° | 120.0° |
