A1BO3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| S | C4 | sing | 1.76Å | 1.77Å | |
| C5 | S | sing | 1.81Å | 1.76Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| O2 | S | doub | 1.42Å | 1.44Å | |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| N | C8 | sing | 1.35Å | 1.36Å | |
| O3 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O4 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.9° | 117.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C1 | C2 | 124.8° | 120.1° |
| O | C1 | C7 | 114.9° | 120.1° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C2 | C1 | C7 | 120.3° | 119.8° |
| C1 | C2 | H4 | 120.1° | 119.9° |
| C2 | C3 | C4 | 119.7° | 120.2° |
| C2 | C3 | H5 | 120.1° | 119.9° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | S | 119.4° | 119.9° |
| C3 | C4 | C6 | 121.5° | 120.2° |
| C4 | C3 | H5 | 120.1° | 119.9° |
| C4 | S | C5 | 104.0° | 104.4° |
| C4 | S | O1 | 108.2° | 104.3° |
| C4 | S | O2 | 108.4° | 104.3° |
| S | C4 | C6 | 119.1° | 119.9° |
| C5 | S | O1 | 108.7° | 110.5° |
| C5 | S | O2 | 108.7° | 110.5° |
| S | C5 | H6 | 109.5° | 109.5° |
| S | C5 | H8 | 109.5° | 109.5° |
| S | C5 | H7 | 109.4° | 109.5° |
| O1 | S | O2 | 118.0° | 121.0° |
| C4 | C6 | C7 | 119.2° | 120.0° |
| C4 | C6 | H9 | 120.4° | 120.0° |
| C6 | C7 | C1 | 119.3° | 119.9° |
| C6 | C7 | N | 123.4° | 120.1° |
| C7 | C6 | H9 | 120.4° | 120.0° |
| C1 | C7 | N | 117.1° | 120.0° |
| C7 | N | C8 | 123.0° | 120.0° |
| C7 | N | H10 | 118.5° | 120.0° |
| N | C8 | O3 | 121.5° | 120.0° |
| N | C8 | N1 | 116.4° | 120.1° |
| C8 | N | H10 | 118.5° | 120.0° |
| O3 | C8 | N1 | 122.1° | 120.0° |
| C8 | N1 | C9 | 126.9° | 120.7° |
| C8 | N1 | C14 | 118.5° | 120.6° |
| N1 | C9 | C10 | 111.9° | 108.8° |
| C9 | N1 | C14 | 114.5° | 118.7° |
| N1 | C9 | H11 | 108.9° | 109.7° |
| N1 | C9 | H12 | 108.9° | 109.6° |
| C9 | C10 | C11 | 111.3° | 109.3° |
| C9 | C10 | H13 | 109.0° | 109.5° |
| C9 | C10 | H14 | 109.0° | 109.6° |
| C10 | C9 | H11 | 108.9° | 109.5° |
| C10 | C9 | H12 | 108.8° | 109.6° |
| C10 | C11 | C12 | 111.2° | 109.6° |
| C11 | C10 | H13 | 109.0° | 109.4° |
| C11 | C10 | H14 | 109.0° | 109.5° |
| C10 | C11 | H15 | 109.0° | 109.5° |
| C10 | C11 | H16 | 109.0° | 109.5° |
| C11 | C12 | C13 | 112.7° | 109.5° |
| C11 | C12 | C14 | 107.5° | 109.3° |
| C11 | C12 | H | 108.3° | 109.5° |
| C12 | C11 | H15 | 109.0° | 109.5° |
| C12 | C11 | H16 | 109.0° | 109.4° |
| C12 | C13 | N2 | 115.7° | 120.0° |
| C12 | C13 | O4 | 121.4° | 120.0° |
| C13 | C12 | C14 | 111.3° | 109.5° |
| C13 | C12 | H | 108.5° | 109.5° |
| N2 | C13 | O4 | 122.8° | 120.0° |
| C13 | N2 | H17 | 120.0° | 120.0° |
| C13 | N2 | H18 | 120.0° | 120.0° |
| C12 | C14 | N1 | 110.1° | 108.8° |
| C14 | C12 | H | 108.4° | 109.5° |
| C12 | C14 | H20 | 109.3° | 109.6° |
| C12 | C14 | H19 | 109.3° | 109.6° |
| N1 | C14 | H20 | 109.3° | 109.6° |
| N1 | C14 | H19 | 109.3° | 109.6° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | C5 | H7 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H17 | N2 | H18 | 120.0° | 120.0° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.7° |
| H20 | C14 | H19 | 109.4° | 109.7° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.4° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 1.1° | 0.1° |
| C | O | C1 | C7 | 178.0° | 179.7° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H3 | H1 | 120.0° | 120.0° |
| O | C1 | C2 | C7 | 179.0° | 179.6° |
| O | C1 | C2 | C3 | 178.6° | 180.0° |
| O | C1 | C7 | C6 | 177.3° | 179.7° |
| O | C1 | C7 | N | 7.4° | 0.4° |
| C1 | O | C | H2 | 180.0° | 179.9° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 1.5° | 0.4° |
| C1 | C2 | C3 | H4 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.6° | 0.6° |
| C2 | C1 | C7 | C6 | 1.8° | 0.1° |
| C2 | C1 | C7 | N | 173.4° | 179.9° |
| C1 | C2 | C3 | H5 | 179.4° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | S | 179.7° | 179.7° |
| C2 | C3 | C4 | C6 | 0.4° | 0.5° |
| C3 | C2 | C1 | C7 | 0.5° | 0.4° |
| C3 | C4 | S | C6 | 179.9° | 179.8° |
| C3 | C4 | S | C5 | 87.8° | 89.7° |
| C3 | C4 | S | O1 | 27.6° | 26.3° |
| C3 | C4 | S | O2 | 156.7° | 154.2° |
| C3 | C4 | C6 | C7 | 0.9° | 0.2° |
| C3 | C4 | C6 | H9 | 179.1° | 179.7° |
| C4 | C3 | C2 | H4 | 179.4° | 179.8° |
| C4 | S | C5 | O1 | 115.1° | 111.7° |
| C4 | S | C5 | O2 | 115.3° | 111.6° |
| C4 | S | O1 | O2 | 123.5° | 116.8° |
| S | C4 | C6 | C7 | 179.0° | 180.0° |
| C4 | S | C5 | H6 | 180.0° | 60.0° |
| C4 | S | C5 | H8 | 60.0° | 180.0° |
| C4 | S | C5 | H7 | 60.0° | 60.0° |
| S | C4 | C6 | H9 | 1.0° | 0.1° |
| S | C4 | C3 | H5 | 0.2° | 0.2° |
| C5 | S | O1 | O2 | 124.2° | 131.4° |
| C5 | S | C4 | C6 | 92.1° | 90.0° |
| S | C5 | H6 | H8 | 120.0° | 120.0° |
| S | C5 | H6 | H7 | 120.0° | 120.0° |
| S | C5 | H8 | H7 | 120.0° | 120.0° |
| O1 | S | C4 | C6 | 152.5° | 153.9° |
| O1 | S | C5 | H6 | 64.9° | 51.7° |
| O1 | S | C5 | H8 | 55.1° | 68.3° |
| O1 | S | C5 | H7 | 175.1° | 171.6° |
| O2 | S | C4 | C6 | 23.5° | 26.0° |
| O2 | S | C5 | H6 | 64.6° | 171.6° |
| O2 | S | C5 | H8 | 175.3° | 68.3° |
| O2 | S | C5 | H7 | 55.4° | 51.7° |
| C4 | C6 | C7 | H9 | 180.0° | 179.9° |
| C4 | C6 | C7 | C1 | 2.0° | 0.0° |
| C4 | C6 | C7 | N | 173.0° | 180.0° |
| C6 | C4 | C3 | H5 | 179.6° | 180.0° |
| C6 | C7 | C1 | N | 175.2° | 180.0° |
| C6 | C7 | N | C8 | 107.9° | 18.3° |
| C6 | C7 | N | H10 | 72.1° | 161.6° |
| C1 | C7 | N | C8 | 77.1° | 161.7° |
| C1 | C7 | C6 | H9 | 178.0° | 179.9° |
| C1 | C7 | N | H10 | 102.9° | 18.4° |
| C7 | C1 | C2 | H4 | 179.5° | 180.0° |
| C7 | N | C8 | H10 | 180.0° | 179.9° |
| C7 | N | C8 | O3 | 4.4° | 4.9° |
| C7 | N | C8 | N1 | 177.4° | 175.2° |
| N | C7 | C6 | H9 | 7.0° | 0.1° |
| N | C8 | O3 | N1 | 178.1° | 179.9° |
| N | C8 | N1 | C9 | 8.1° | 174.9° |
| N | C8 | N1 | C14 | 169.1° | 5.3° |
| O3 | C8 | N1 | C9 | 173.7° | 5.2° |
| O3 | C8 | N1 | C14 | 9.1° | 174.6° |
| O3 | C8 | N | H10 | 175.5° | 175.2° |
| C8 | N1 | C9 | C14 | 177.3° | 179.8° |
| C8 | N1 | C9 | C10 | 130.2° | 126.1° |
| C8 | N1 | C14 | C12 | 123.0° | 126.1° |
| C8 | N1 | C9 | H11 | 109.4° | 114.1° |
| C8 | N1 | C9 | H12 | 9.9° | 6.4° |
| C8 | N1 | C14 | H20 | 116.9° | 6.4° |
| C8 | N1 | C14 | H19 | 2.9° | 114.1° |
| N1 | C8 | N | H10 | 2.7° | 4.7° |
| N1 | C9 | C10 | H11 | 120.4° | 119.8° |
| N1 | C9 | C10 | H12 | 120.4° | 119.8° |
| N1 | C9 | C10 | C11 | 48.3° | 54.7° |
| C9 | N1 | C14 | C12 | 59.5° | 53.7° |
| N1 | C9 | C10 | H13 | 168.5° | 65.3° |
| N1 | C9 | C10 | H14 | 72.0° | 174.6° |
| N1 | C9 | H11 | H12 | 118.9° | 120.4° |
| C9 | N1 | C14 | H20 | 60.6° | 173.4° |
| C9 | N1 | C14 | H19 | 179.6° | 66.1° |
| C9 | C10 | C11 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | H14 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 53.2° | 61.4° |
| C10 | C9 | N1 | C14 | 52.5° | 53.7° |
| C9 | C10 | H13 | H14 | 119.2° | 120.1° |
| C9 | C10 | C11 | H15 | 67.0° | 58.7° |
| C9 | C10 | C11 | H16 | 173.5° | 178.6° |
| C10 | C9 | H11 | H12 | 118.9° | 120.3° |
| C10 | C11 | C12 | H15 | 120.2° | 120.1° |
| C10 | C11 | C12 | H16 | 120.2° | 120.1° |
| C10 | C11 | C12 | C13 | 178.1° | 178.7° |
| C10 | C11 | C12 | C14 | 58.8° | 61.3° |
| C11 | C10 | H13 | H14 | 119.2° | 120.0° |
| C10 | C11 | C12 | H | 58.1° | 58.6° |
| C10 | C11 | H15 | H16 | 119.2° | 120.0° |
| C11 | C10 | C9 | H11 | 72.1° | 65.2° |
| C11 | C10 | C9 | H12 | 168.6° | 174.4° |
| C11 | C12 | C13 | C14 | 120.9° | 119.8° |
| C11 | C12 | C13 | H | 120.0° | 120.1° |
| C11 | C12 | C13 | N2 | 110.7° | 179.9° |
| C11 | C12 | C13 | O4 | 72.8° | 0.0° |
| C11 | C12 | C14 | H | 116.8° | 120.0° |
| C11 | C12 | C14 | N1 | 60.8° | 54.6° |
| C12 | C11 | C10 | H13 | 173.5° | 58.6° |
| C12 | C11 | C10 | H14 | 67.0° | 178.6° |
| C12 | C11 | H15 | H16 | 119.2° | 119.9° |
| C11 | C12 | C14 | H20 | 59.3° | 174.4° |
| C11 | C12 | C14 | H19 | 179.1° | 65.2° |
| C12 | C13 | N2 | O4 | 176.4° | 179.9° |
| C13 | C12 | C14 | H | 119.2° | 120.0° |
| C13 | C12 | C14 | N1 | 175.3° | 174.6° |
| C12 | C13 | N2 | H17 | 176.4° | 179.9° |
| C12 | C13 | N2 | H18 | 3.6° | 0.0° |
| C13 | C12 | C11 | H15 | 61.6° | 61.3° |
| C13 | C12 | C11 | H16 | 57.9° | 58.6° |
| C13 | C12 | C14 | H20 | 64.6° | 65.6° |
| C13 | C12 | C14 | H19 | 55.2° | 54.8° |
| N2 | C13 | C12 | C14 | 128.4° | 60.1° |
| C13 | N2 | H17 | H18 | 180.0° | 179.9° |
| N2 | C13 | C12 | H | 9.3° | 60.0° |
| O4 | C13 | C12 | C14 | 48.1° | 119.9° |
| O4 | C13 | N2 | H17 | 0.0° | 0.0° |
| O4 | C13 | N2 | H18 | 180.0° | 180.0° |
| O4 | C13 | C12 | H | 167.2° | 120.1° |
| C12 | C14 | N1 | H20 | 120.1° | 119.8° |
| C12 | C14 | N1 | H19 | 120.1° | 119.8° |
| C14 | C12 | C11 | H15 | 61.4° | 58.7° |
| C14 | C12 | C11 | H16 | 179.0° | 178.6° |
| C12 | C14 | H20 | H19 | 119.7° | 120.3° |
| N1 | C14 | C12 | H | 56.0° | 65.3° |
| C14 | N1 | C9 | H11 | 67.9° | 66.1° |
| C14 | N1 | C9 | H12 | 172.9° | 173.4° |
| N1 | C14 | H20 | H19 | 119.7° | 120.4° |
| H6 | C5 | H8 | H7 | 120.0° | 120.0° |
| H13 | C10 | C11 | H15 | 53.2° | 178.7° |
| H13 | C10 | C11 | H16 | 66.3° | 61.4° |
| H13 | C10 | C9 | H11 | 48.1° | 174.9° |
| H13 | C10 | C9 | H12 | 71.1° | 54.5° |
| H14 | C10 | C11 | H15 | 172.7° | 61.3° |
| H14 | C10 | C11 | H16 | 53.2° | 58.6° |
| H14 | C10 | C9 | H11 | 167.6° | 54.8° |
| H14 | C10 | C9 | H12 | 48.4° | 65.6° |
| H | C12 | C11 | H15 | 178.3° | 178.7° |
| H | C12 | C11 | H16 | 62.2° | 61.5° |
| H | C12 | C14 | H20 | 176.2° | 54.4° |
| H | C12 | C14 | H19 | 64.1° | 174.8° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.6° | 0.4° |
