A1BA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| O11 | S09 | doub | 1.42Å | 1.47Å | |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | N05 | sing | 1.40Å | 1.45Å | |
| C12 | S09 | sing | 1.81Å | 1.82Å | |
| S09 | N08 | sing | 1.66Å | 1.71Å | |
| S09 | O10 | doub | 1.42Å | 1.47Å | |
| N08 | C07 | sing | 1.47Å | 1.45Å | |
| N05 | C06 | sing | 1.47Å | 1.45Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N05 | H13 | sing | 0.97Å | 1.00Å | |
| N08 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C01 | C02 | 120.2° | 120.2° |
| C01 | C14 | C13 | 119.8° | 120.1° |
| C14 | C01 | H2 | 119.9° | 119.9° |
| C01 | C14 | H12 | 120.1° | 120.0° |
| C01 | C02 | C03 | 120.1° | 120.1° |
| C02 | C01 | H2 | 119.9° | 120.0° |
| C01 | C02 | H3 | 120.0° | 120.0° |
| C14 | C13 | C04 | 120.0° | 119.9° |
| C14 | C13 | H1 | 120.0° | 120.1° |
| C13 | C14 | H12 | 120.1° | 119.9° |
| C02 | C03 | C04 | 119.8° | 119.9° |
| C03 | C02 | H3 | 120.0° | 119.9° |
| C02 | C03 | H4 | 120.1° | 120.1° |
| C13 | C04 | C03 | 120.2° | 119.8° |
| C13 | C04 | N05 | 119.7° | 120.1° |
| C04 | C13 | H1 | 120.0° | 120.0° |
| O11 | S09 | C12 | 111.4° | 110.6° |
| O11 | S09 | N08 | 111.8° | 104.3° |
| O11 | S09 | O10 | 101.3° | 121.1° |
| C03 | C04 | N05 | 120.1° | 120.0° |
| C04 | C03 | H4 | 120.1° | 120.0° |
| C04 | N05 | C06 | 119.1° | 120.0° |
| C04 | N05 | H13 | 107.0° | 120.0° |
| C12 | S09 | N08 | 109.6° | 104.5° |
| C12 | S09 | O10 | 111.4° | 110.5° |
| S09 | C12 | H9 | 109.5° | 109.5° |
| S09 | C12 | H10 | 109.5° | 109.5° |
| S09 | C12 | H11 | 109.5° | 109.4° |
| N08 | S09 | O10 | 111.1° | 104.2° |
| S09 | N08 | C07 | 120.3° | 120.0° |
| S09 | N08 | H14 | 106.7° | 120.0° |
| N08 | C07 | C06 | 109.3° | 109.5° |
| N08 | C07 | H7 | 109.5° | 109.5° |
| N08 | C07 | H8 | 109.5° | 109.4° |
| C07 | N08 | H14 | 106.7° | 120.0° |
| N05 | C06 | C07 | 110.1° | 109.5° |
| N05 | C06 | H5 | 109.3° | 109.4° |
| N05 | C06 | H6 | 109.3° | 109.5° |
| C06 | N05 | H13 | 107.0° | 120.0° |
| C07 | C06 | H5 | 109.3° | 109.5° |
| C07 | C06 | H6 | 109.3° | 109.5° |
| C06 | C07 | H7 | 109.5° | 109.5° |
| C06 | C07 | H8 | 109.5° | 109.5° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C01 | C02 | H2 | 180.0° | 180.0° |
| C01 | C14 | C13 | H12 | 180.0° | 180.0° |
| C14 | C01 | C02 | C03 | 0.0° | 0.2° |
| C01 | C14 | C13 | C04 | 0.2° | 0.0° |
| C01 | C14 | C13 | H1 | 179.8° | 179.7° |
| C14 | C01 | C02 | H3 | 179.9° | 180.0° |
| C02 | C01 | C14 | C13 | 0.1° | 0.1° |
| C01 | C02 | C03 | H3 | 180.0° | 179.8° |
| C01 | C02 | C03 | C04 | 0.0° | 0.4° |
| C01 | C02 | C03 | H4 | 180.0° | 180.0° |
| C02 | C01 | C14 | H12 | 179.9° | 180.0° |
| C14 | C13 | C04 | H1 | 180.0° | 179.8° |
| C14 | C13 | C04 | C03 | 0.1° | 0.2° |
| C14 | C13 | C04 | N05 | 179.8° | 179.8° |
| C13 | C14 | C01 | H2 | 179.9° | 180.0° |
| C02 | C03 | C04 | C13 | 0.1° | 0.4° |
| C02 | C03 | C04 | H4 | 180.0° | 179.6° |
| C02 | C03 | C04 | N05 | 179.8° | 179.6° |
| C03 | C02 | C01 | H2 | 180.0° | 179.8° |
| C13 | C04 | C03 | N05 | 179.7° | 180.0° |
| C13 | C04 | N05 | C06 | 11.5° | 180.0° |
| C13 | C04 | C03 | H4 | 179.9° | 180.0° |
| C04 | C13 | C14 | H12 | 179.8° | 180.0° |
| C13 | C04 | N05 | H13 | 132.8° | 0.0° |
| O11 | S09 | C12 | N08 | 124.3° | 111.6° |
| O11 | S09 | C12 | O10 | 112.4° | 136.8° |
| O11 | S09 | N08 | O10 | 112.4° | 127.9° |
| O11 | S09 | N08 | C07 | 98.1° | 178.9° |
| O11 | S09 | C12 | H9 | 180.0° | 68.4° |
| O11 | S09 | C12 | H10 | 60.0° | 171.6° |
| O11 | S09 | C12 | H11 | 60.0° | 51.6° |
| O11 | S09 | N08 | H14 | 140.4° | 1.1° |
| C03 | C04 | N05 | C06 | 168.8° | 0.0° |
| C03 | C04 | C13 | H1 | 179.9° | 180.0° |
| C04 | C03 | C02 | H3 | 180.0° | 179.8° |
| C03 | C04 | N05 | H13 | 47.5° | 180.0° |
| C04 | N05 | C06 | H13 | 121.4° | 180.0° |
| C04 | N05 | C06 | C07 | 123.1° | 180.0° |
| N05 | C04 | C13 | H1 | 0.2° | 0.0° |
| N05 | C04 | C03 | H4 | 0.2° | 0.0° |
| C04 | N05 | C06 | H5 | 3.0° | 60.0° |
| C04 | N05 | C06 | H6 | 116.8° | 60.0° |
| C12 | S09 | N08 | O10 | 123.6° | 116.0° |
| C12 | S09 | N08 | C07 | 137.8° | 65.0° |
| S09 | C12 | H9 | H10 | 120.0° | 120.0° |
| S09 | C12 | H9 | H11 | 120.0° | 120.0° |
| S09 | C12 | H10 | H11 | 120.0° | 120.0° |
| C12 | S09 | N08 | H14 | 16.3° | 115.0° |
| S09 | N08 | C07 | H14 | 121.5° | 180.0° |
| S09 | N08 | C07 | C06 | 179.2° | 165.0° |
| S09 | N08 | C07 | H7 | 59.3° | 45.0° |
| S09 | N08 | C07 | H8 | 60.8° | 75.0° |
| N08 | S09 | C12 | H9 | 55.7° | 180.0° |
| N08 | S09 | C12 | H10 | 175.7° | 60.0° |
| N08 | S09 | C12 | H11 | 64.2° | 60.0° |
| O10 | S09 | N08 | C07 | 14.2° | 51.0° |
| O10 | S09 | C12 | H9 | 67.6° | 68.4° |
| O10 | S09 | C12 | H10 | 52.4° | 51.6° |
| O10 | S09 | C12 | H11 | 172.4° | 171.6° |
| O10 | S09 | N08 | H14 | 107.3° | 129.0° |
| N08 | C07 | C06 | N05 | 124.7° | NaN° |
| N08 | C07 | C06 | H7 | 120.0° | 120.0° |
| N08 | C07 | C06 | H8 | 120.0° | 120.0° |
| N08 | C07 | C06 | H5 | 4.6° | 60.0° |
| N08 | C07 | C06 | H6 | 115.2° | 60.0° |
| N08 | C07 | H7 | H8 | 120.1° | 120.0° |
| N05 | C06 | C07 | H5 | 120.1° | 120.0° |
| N05 | C06 | C07 | H6 | 120.1° | 120.0° |
| N05 | C06 | H5 | H6 | 119.7° | 120.0° |
| N05 | C06 | C07 | H7 | 4.7° | 60.0° |
| N05 | C06 | C07 | H8 | 115.3° | 60.0° |
| C07 | C06 | H5 | H6 | 119.7° | 120.0° |
| C06 | C07 | H7 | H8 | 120.1° | 120.0° |
| C07 | C06 | N05 | H13 | 115.5° | 0.0° |
| C06 | C07 | N08 | H14 | 59.3° | 15.0° |
| H1 | C13 | C14 | H12 | 0.2° | 0.2° |
| H2 | C01 | C02 | H3 | 0.1° | 0.0° |
| H2 | C01 | C14 | H12 | 0.1° | 0.0° |
| H3 | C02 | C03 | H4 | 0.0° | 0.2° |
| H5 | C06 | C07 | H7 | 115.3° | 60.0° |
| H5 | C06 | C07 | H8 | 124.6° | 180.0° |
| H5 | C06 | N05 | H13 | 124.4° | 120.0° |
| H6 | C06 | C07 | H7 | 124.9° | 180.0° |
| H6 | C06 | C07 | H8 | 4.8° | 60.0° |
| H6 | C06 | N05 | H13 | 4.6° | 120.0° |
| H7 | C07 | N08 | H14 | 179.2° | 135.0° |
| H8 | C07 | N08 | H14 | 60.7° | 105.0° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
