A1L0C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | B1 | sing | 1.42Å | 1.37Å | |
| B1 | O1 | sing | 1.42Å | 1.36Å | |
| B1 | C4 | sing | 1.57Å | 1.64Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C8 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | N4 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| N4 | C3 | sing | 1.35Å | 1.35Å | |
| O3 | C3 | doub | 1.22Å | 1.23Å | |
| C3 | C1 | sing | 1.48Å | 1.46Å | |
| C1 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.30Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C14 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| O1 | H24 | sing | 0.97Å | 0.95Å | |
| O2 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | B1 | O1 | 111.5° | 120.0° |
| O2 | B1 | C4 | 110.9° | 120.0° |
| B1 | O2 | H25 | 109.5° | 114.0° |
| O1 | B1 | C4 | 111.8° | 120.1° |
| B1 | O1 | H24 | 109.5° | 114.0° |
| B1 | C4 | C5 | 106.4° | 109.5° |
| B1 | C4 | N4 | 112.1° | 109.5° |
| B1 | C4 | H12 | 108.5° | 109.4° |
| C4 | C5 | C6 | 113.8° | 109.4° |
| C5 | C4 | N4 | 108.9° | 109.4° |
| C5 | C4 | H12 | 110.0° | 109.5° |
| C4 | C5 | H13 | 108.4° | 109.5° |
| C4 | C5 | H14 | 108.4° | 109.5° |
| C5 | C6 | C8 | 111.6° | 109.5° |
| C5 | C6 | C7 | 111.7° | 109.4° |
| C6 | C5 | H13 | 108.3° | 109.4° |
| C6 | C5 | H14 | 108.4° | 109.4° |
| C5 | C6 | H15 | 107.9° | 109.5° |
| C8 | C6 | C7 | 110.1° | 109.4° |
| C8 | C6 | H15 | 107.9° | 109.5° |
| C6 | C8 | H19 | 109.5° | 109.5° |
| C6 | C8 | H20 | 109.5° | 109.4° |
| C6 | C8 | H21 | 109.5° | 109.5° |
| C4 | N4 | C3 | 121.0° | 120.0° |
| N4 | C4 | H12 | 111.0° | 109.5° |
| C4 | N4 | H23 | 119.5° | 120.0° |
| C7 | C6 | H15 | 107.4° | 109.4° |
| C6 | C7 | H16 | 109.5° | 109.5° |
| C6 | C7 | H17 | 109.5° | 109.4° |
| C6 | C7 | H18 | 109.5° | 109.5° |
| N4 | C3 | O3 | 122.6° | 120.0° |
| N4 | C3 | C1 | 118.2° | 120.0° |
| C3 | N4 | H23 | 119.5° | 120.0° |
| O3 | C3 | C1 | 118.9° | 120.0° |
| C3 | C1 | N3 | 122.3° | 125.8° |
| C3 | C1 | C2 | 130.9° | 125.8° |
| N3 | C1 | C2 | 106.9° | 108.5° |
| C1 | N3 | N2 | 111.5° | 109.5° |
| C1 | C2 | N1 | 104.7° | 106.8° |
| C1 | C2 | H11 | 127.6° | 126.6° |
| N3 | N2 | N1 | 105.9° | 108.4° |
| C2 | N1 | N2 | 110.9° | 106.8° |
| C2 | N1 | C9 | 129.7° | 126.6° |
| N1 | C2 | H11 | 127.7° | 126.6° |
| N2 | N1 | C9 | 119.3° | 126.6° |
| N1 | C9 | C10 | 110.2° | 109.5° |
| N1 | C9 | C14 | 110.3° | 109.5° |
| N1 | C9 | H22 | 108.6° | 109.5° |
| C10 | C9 | C14 | 111.6° | 109.5° |
| C9 | C10 | C11 | 111.9° | 109.5° |
| C9 | C10 | H1 | 108.8° | 109.5° |
| C9 | C10 | H2 | 108.8° | 109.5° |
| C10 | C9 | H22 | 108.0° | 109.5° |
| C9 | C14 | C13 | 111.8° | 109.5° |
| C9 | C14 | H9 | 108.9° | 109.5° |
| C9 | C14 | H10 | 108.9° | 109.4° |
| C14 | C9 | H22 | 108.1° | 109.5° |
| C10 | C11 | C12 | 112.0° | 109.5° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | H3 | 108.8° | 109.5° |
| C10 | C11 | H4 | 108.8° | 109.4° |
| C14 | C13 | C12 | 112.0° | 109.5° |
| C14 | C13 | H7 | 108.8° | 109.4° |
| C14 | C13 | H8 | 108.8° | 109.5° |
| C13 | C14 | H9 | 108.9° | 109.5° |
| C13 | C14 | H10 | 108.8° | 109.5° |
| C11 | C12 | C13 | 111.6° | 109.5° |
| C12 | C11 | H3 | 108.8° | 109.5° |
| C12 | C11 | H4 | 108.8° | 109.4° |
| C11 | C12 | H5 | 108.9° | 109.4° |
| C11 | C12 | H6 | 108.9° | 109.5° |
| C13 | C12 | H5 | 108.9° | 109.5° |
| C13 | C12 | H6 | 108.9° | 109.5° |
| C12 | C13 | H7 | 108.8° | 109.4° |
| C12 | C13 | H8 | 108.8° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.5° | 109.5° |
| H16 | C7 | H17 | 109.4° | 109.5° |
| H16 | C7 | H18 | 109.5° | 109.5° |
| H17 | C7 | H18 | 109.5° | 109.5° |
| H19 | C8 | H20 | 109.5° | 109.5° |
| H19 | C8 | H21 | 109.4° | 109.5° |
| H20 | C8 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | B1 | O1 | C4 | 124.8° | 180.0° |
| O2 | B1 | C4 | C5 | 60.6° | 84.8° |
| O2 | B1 | C4 | N4 | 58.3° | 35.2° |
| O2 | B1 | C4 | H12 | 178.9° | 155.2° |
| O2 | B1 | O1 | H24 | 180.0° | 176.6° |
| O1 | B1 | C4 | C5 | 174.2° | 95.2° |
| O1 | B1 | C4 | N4 | 66.9° | 144.8° |
| O1 | B1 | C4 | H12 | 55.9° | 24.8° |
| O1 | B1 | O2 | H25 | 180.0° | 179.9° |
| B1 | C4 | C5 | N4 | 120.9° | 120.0° |
| B1 | C4 | C5 | H12 | 117.3° | 120.0° |
| B1 | C4 | C5 | C6 | 173.5° | 65.1° |
| B1 | C4 | N4 | H12 | 121.4° | 120.0° |
| B1 | C4 | N4 | C3 | 101.5° | 105.0° |
| B1 | C4 | C5 | H13 | 52.9° | 174.9° |
| B1 | C4 | C5 | H14 | 65.9° | 54.8° |
| B1 | C4 | N4 | H23 | 78.5° | 75.0° |
| C4 | B1 | O1 | H24 | 55.2° | 3.4° |
| C4 | B1 | O2 | H25 | 54.6° | 0.1° |
| C4 | C5 | C6 | H13 | 120.6° | 120.0° |
| C4 | C5 | C6 | H14 | 120.7° | 120.0° |
| C4 | C5 | C6 | C8 | 177.8° | 174.3° |
| C5 | C4 | N4 | H12 | 121.2° | 120.0° |
| C4 | C5 | C6 | C7 | 54.0° | 65.7° |
| C5 | C4 | N4 | C3 | 141.1° | 135.0° |
| C4 | C5 | H13 | H14 | 118.0° | 120.0° |
| C4 | C5 | C6 | H15 | 63.8° | 54.3° |
| C5 | C4 | N4 | H23 | 38.9° | 45.0° |
| C5 | C6 | C8 | C7 | 124.7° | 120.0° |
| C5 | C6 | C8 | H15 | 118.4° | 120.1° |
| C6 | C5 | C4 | N4 | 52.6° | 174.8° |
| C5 | C6 | C7 | H15 | 118.2° | 120.0° |
| C6 | C5 | C4 | H12 | 69.2° | 54.8° |
| C6 | C5 | H13 | H14 | 118.0° | 120.0° |
| C5 | C6 | C7 | H16 | 180.0° | 60.0° |
| C5 | C6 | C7 | H17 | 60.0° | 180.0° |
| C5 | C6 | C7 | H18 | 60.0° | 60.0° |
| C5 | C6 | C8 | H19 | 180.0° | 64.7° |
| C5 | C6 | C8 | H20 | 60.0° | 55.3° |
| C5 | C6 | C8 | H21 | 60.0° | 175.3° |
| C8 | C6 | C7 | H15 | 117.2° | 120.0° |
| C8 | C6 | C5 | H13 | 61.6° | 65.7° |
| C8 | C6 | C5 | H14 | 57.1° | 54.3° |
| C8 | C6 | C7 | H16 | 55.4° | 60.0° |
| C8 | C6 | C7 | H17 | 64.6° | 60.0° |
| C8 | C6 | C7 | H18 | 175.4° | 180.0° |
| C6 | C8 | H19 | H20 | 120.0° | 119.9° |
| C6 | C8 | H19 | H21 | 120.0° | 120.1° |
| C6 | C8 | H20 | H21 | 120.0° | 120.0° |
| C4 | N4 | C3 | H23 | 180.0° | 180.0° |
| C4 | N4 | C3 | O3 | 17.7° | 0.0° |
| C4 | N4 | C3 | C1 | 168.7° | 180.0° |
| N4 | C4 | C5 | H13 | 68.1° | 54.9° |
| N4 | C4 | C5 | H14 | 173.2° | 65.2° |
| C7 | C6 | C5 | H13 | 174.7° | 54.3° |
| C7 | C6 | C5 | H14 | 66.6° | 174.3° |
| C6 | C7 | H16 | H17 | 120.0° | 119.9° |
| C6 | C7 | H16 | H18 | 120.0° | 120.1° |
| C6 | C7 | H17 | H18 | 120.0° | 120.1° |
| C7 | C6 | C8 | H19 | 55.3° | 55.3° |
| C7 | C6 | C8 | H20 | 175.3° | 175.3° |
| C7 | C6 | C8 | H21 | 64.6° | 64.8° |
| N4 | C3 | O3 | C1 | 173.6° | 179.9° |
| N4 | C3 | C1 | N3 | 43.7° | 0.1° |
| N4 | C3 | C1 | C2 | 134.8° | 179.8° |
| C3 | N4 | C4 | H12 | 19.9° | 15.0° |
| O3 | C3 | C1 | N3 | 142.4° | 180.0° |
| O3 | C3 | C1 | C2 | 39.0° | 0.3° |
| O3 | C3 | N4 | H23 | 162.3° | 180.0° |
| C3 | C1 | N3 | C2 | 178.8° | 179.7° |
| C3 | C1 | N3 | N2 | 179.3° | 179.7° |
| C3 | C1 | C2 | N1 | 179.0° | 179.7° |
| C3 | C1 | C2 | H11 | 1.0° | 0.2° |
| C1 | C3 | N4 | H23 | 11.3° | 0.1° |
| N3 | C1 | C2 | N1 | 2.3° | 0.0° |
| C1 | N3 | N2 | N1 | 1.7° | 0.0° |
| N3 | C1 | C2 | H11 | 177.7° | 180.0° |
| C2 | C1 | N3 | N2 | 0.4° | 0.0° |
| C1 | C2 | N1 | H11 | 180.0° | 179.9° |
| C1 | C2 | N1 | N2 | 3.4° | 0.0° |
| C1 | C2 | N1 | C9 | 179.5° | 180.0° |
| N3 | N2 | N1 | C2 | 3.2° | 0.0° |
| N3 | N2 | N1 | C9 | 179.8° | 179.9° |
| C2 | N1 | N2 | C9 | 176.6° | 179.9° |
| C2 | N1 | C9 | C10 | 40.5° | 85.0° |
| C2 | N1 | C9 | C14 | 83.1° | 35.0° |
| C2 | N1 | C9 | H22 | 158.6° | 155.0° |
| N2 | N1 | C9 | C10 | 135.4° | 95.0° |
| N2 | N1 | C9 | C14 | 101.0° | 145.0° |
| N2 | N1 | C2 | H11 | 176.5° | 179.9° |
| N2 | N1 | C9 | H22 | 17.2° | 25.1° |
| N1 | C9 | C10 | C14 | 122.9° | 120.0° |
| N1 | C9 | C10 | H22 | 118.5° | 120.0° |
| N1 | C9 | C14 | H22 | 118.6° | 120.0° |
| N1 | C9 | C10 | C11 | 176.3° | 180.0° |
| N1 | C9 | C14 | C13 | 176.3° | 180.0° |
| N1 | C9 | C10 | H1 | 56.0° | 60.0° |
| N1 | C9 | C10 | H2 | 63.3° | 60.0° |
| N1 | C9 | C14 | H9 | 63.3° | 60.0° |
| N1 | C9 | C14 | H10 | 56.0° | 60.0° |
| C9 | N1 | C2 | H11 | 0.4° | 0.1° |
| C10 | C9 | C14 | H22 | 118.7° | 120.0° |
| C9 | C10 | C11 | H1 | 120.3° | 120.0° |
| C9 | C10 | C11 | H2 | 120.3° | 120.0° |
| C10 | C9 | C14 | C13 | 53.5° | 60.0° |
| C9 | C10 | C11 | C12 | 53.7° | 60.0° |
| C9 | C10 | H1 | H2 | 118.9° | 120.0° |
| C9 | C10 | C11 | H3 | 174.1° | 180.0° |
| C9 | C10 | C11 | H4 | 66.7° | 60.0° |
| C10 | C9 | C14 | H9 | 173.9° | 60.0° |
| C10 | C9 | C14 | H10 | 66.8° | 180.0° |
| C14 | C9 | C10 | C11 | 53.5° | 60.0° |
| C9 | C14 | C13 | H9 | 120.4° | 120.0° |
| C9 | C14 | C13 | H10 | 120.4° | 120.0° |
| C9 | C14 | C13 | C12 | 54.0° | 60.0° |
| C14 | C9 | C10 | H1 | 66.9° | 180.0° |
| C14 | C9 | C10 | H2 | 173.8° | 60.0° |
| C9 | C14 | C13 | H7 | 66.4° | 180.0° |
| C9 | C14 | C13 | H8 | 174.3° | 60.0° |
| C9 | C14 | H9 | H10 | 118.9° | 120.0° |
| C10 | C11 | C12 | H3 | 120.4° | 120.0° |
| C10 | C11 | C12 | H4 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 53.7° | 60.0° |
| C11 | C10 | H1 | H2 | 118.9° | 120.0° |
| C10 | C11 | H3 | H4 | 118.8° | 120.0° |
| C10 | C11 | C12 | H5 | 66.6° | 60.0° |
| C10 | C11 | C12 | H6 | 174.1° | 180.0° |
| C11 | C10 | C9 | H22 | 65.2° | 60.0° |
| C14 | C13 | C12 | C11 | 53.8° | 60.0° |
| C14 | C13 | C12 | H7 | 120.4° | 119.9° |
| C14 | C13 | C12 | H8 | 120.4° | 120.0° |
| C14 | C13 | C12 | H5 | 66.5° | 60.0° |
| C14 | C13 | C12 | H6 | 174.2° | 179.9° |
| C14 | C13 | H7 | H8 | 118.8° | 120.0° |
| C13 | C14 | H9 | H10 | 118.9° | 120.0° |
| C13 | C14 | C9 | H22 | 65.1° | 60.0° |
| C11 | C12 | C13 | H5 | 120.3° | 120.0° |
| C11 | C12 | C13 | H6 | 120.3° | 120.1° |
| C12 | C11 | C10 | H1 | 66.7° | 180.0° |
| C12 | C11 | C10 | H2 | 174.0° | 60.0° |
| C12 | C11 | H3 | H4 | 118.8° | 120.0° |
| C11 | C12 | H5 | H6 | 119.0° | 120.0° |
| C11 | C12 | C13 | H7 | 66.6° | 179.9° |
| C11 | C12 | C13 | H8 | 174.2° | 60.0° |
| C13 | C12 | C11 | H3 | 174.1° | 180.0° |
| C13 | C12 | C11 | H4 | 66.7° | 60.0° |
| C13 | C12 | H5 | H6 | 119.0° | 120.0° |
| C12 | C13 | H7 | H8 | 118.8° | 120.0° |
| C12 | C13 | C14 | H9 | 174.3° | 60.0° |
| C12 | C13 | C14 | H10 | 66.4° | 180.0° |
| H1 | C10 | C11 | H3 | 53.7° | 60.0° |
| H1 | C10 | C11 | H4 | 172.9° | 60.0° |
| H1 | C10 | C9 | H22 | 174.4° | 60.0° |
| H2 | C10 | C11 | H3 | 65.6° | 60.0° |
| H2 | C10 | C11 | H4 | 53.6° | 180.0° |
| H2 | C10 | C9 | H22 | 55.1° | 180.0° |
| H3 | C11 | C12 | H5 | 53.8° | 60.0° |
| H3 | C11 | C12 | H6 | 65.5° | 59.9° |
| H4 | C11 | C12 | H5 | 173.0° | 180.0° |
| H4 | C11 | C12 | H6 | 53.7° | 60.1° |
| H5 | C12 | C13 | H7 | 173.1° | 60.0° |
| H5 | C12 | C13 | H8 | 53.9° | 180.0° |
| H6 | C12 | C13 | H7 | 53.8° | 60.0° |
| H6 | C12 | C13 | H8 | 65.5° | 60.0° |
| H7 | C13 | C14 | H9 | 53.9° | 60.0° |
| H7 | C13 | C14 | H10 | 173.2° | 60.1° |
| H8 | C13 | C14 | H9 | 65.3° | 180.0° |
| H8 | C13 | C14 | H10 | 54.0° | 60.0° |
| H9 | C14 | C9 | H22 | 55.2° | 180.0° |
| H10 | C14 | C9 | H22 | 174.5° | 60.0° |
| H12 | C4 | C5 | H13 | 170.2° | 65.1° |
| H12 | C4 | C5 | H14 | 51.4° | 174.8° |
| H12 | C4 | N4 | H23 | 160.1° | 165.0° |
| H13 | C5 | C6 | H15 | 56.8° | 174.2° |
| H14 | C5 | C6 | H15 | 175.5° | 65.7° |
| H15 | C6 | C7 | H16 | 61.8° | 180.0° |
| H15 | C6 | C7 | H17 | 178.2° | 60.0° |
| H15 | C6 | C7 | H18 | 58.2° | 60.0° |
| H15 | C6 | C8 | H19 | 61.6° | 175.3° |
| H15 | C6 | C8 | H20 | 58.4° | 64.8° |
| H15 | C6 | C8 | H21 | 178.4° | 55.2° |
| H16 | C7 | H17 | H18 | 120.0° | 120.0° |
| H19 | C8 | H20 | H21 | 120.0° | 120.0° |
