A1IIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.33Å | 1.37Å | Aromatic |
| C09 | S10 | sing | 1.76Å | 1.68Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.33Å | 1.35Å | Aromatic |
| S10 | C06 | sing | 1.76Å | 1.75Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.56Å | |
| C05 | O11 | sing | 1.43Å | 1.45Å | |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | N02 | sing | 1.47Å | 1.46Å | |
| N02 | C01 | sing | 1.47Å | 1.48Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N02 | H4 | sing | 1.01Å | 1.00Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | S10 | 108.3° | 109.5° |
| C09 | C08 | C07 | 115.2° | 115.0° |
| C08 | C09 | H12 | 125.9° | 125.3° |
| C09 | C08 | H13 | 122.4° | 122.5° |
| C09 | S10 | C06 | 94.6° | 91.0° |
| S10 | C09 | H12 | 125.9° | 125.2° |
| C08 | C07 | C06 | 114.1° | 114.9° |
| C07 | C08 | H13 | 122.4° | 122.5° |
| C08 | C07 | H14 | 122.9° | 122.6° |
| C07 | C06 | S10 | 107.8° | 109.6° |
| C07 | C06 | C05 | 127.5° | 125.2° |
| C06 | C07 | H14 | 123.0° | 122.5° |
| S10 | C06 | C05 | 124.8° | 125.2° |
| C06 | C05 | O11 | 112.0° | 109.4° |
| C06 | C05 | C04 | 110.7° | 109.5° |
| C06 | C05 | H10 | 109.1° | 109.5° |
| O11 | C05 | C04 | 104.7° | 109.5° |
| O11 | C05 | H10 | 110.5° | 109.4° |
| C05 | O11 | H11 | 109.5° | 113.9° |
| C05 | C04 | C03 | 109.6° | 109.5° |
| C05 | C04 | H8 | 109.4° | 109.5° |
| C05 | C04 | H9 | 109.5° | 109.5° |
| C04 | C05 | H10 | 109.7° | 109.5° |
| C04 | C03 | N02 | 108.6° | 109.5° |
| C04 | C03 | H6 | 109.7° | 109.4° |
| C04 | C03 | H7 | 109.7° | 109.5° |
| C03 | C04 | H8 | 109.5° | 109.4° |
| C03 | C04 | H9 | 109.4° | 109.5° |
| C03 | N02 | C01 | 117.7° | 111.0° |
| C03 | N02 | H4 | 107.4° | 111.0° |
| N02 | C03 | H6 | 109.7° | 109.5° |
| N02 | C03 | H7 | 109.7° | 109.5° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C01 | N02 | H4 | 107.4° | 111.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | S10 | H12 | 180.0° | 179.8° |
| C09 | C08 | C07 | H13 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 2.5° | 0.4° |
| C08 | C09 | S10 | C06 | 1.4° | 0.1° |
| C09 | C08 | C07 | H14 | 177.5° | 180.0° |
| S10 | C09 | C08 | C07 | 2.5° | 0.2° |
| C09 | S10 | C06 | C07 | 0.1° | 0.2° |
| C09 | S10 | C06 | C05 | 179.4° | 180.0° |
| S10 | C09 | C08 | H13 | 177.6° | 180.0° |
| C08 | C07 | C06 | H14 | 180.0° | 179.6° |
| C08 | C07 | C06 | S10 | 1.3° | 0.4° |
| C08 | C07 | C06 | C05 | 179.3° | 179.9° |
| C07 | C08 | C09 | H12 | 177.5° | 180.0° |
| C07 | C06 | S10 | C05 | 179.5° | 179.8° |
| C07 | C06 | C05 | O11 | 127.3° | 144.7° |
| C07 | C06 | C05 | C04 | 116.3° | 95.3° |
| C07 | C06 | C05 | H10 | 4.6° | 24.8° |
| C06 | C07 | C08 | H13 | 177.5° | 179.8° |
| S10 | C06 | C05 | O11 | 52.0° | 35.0° |
| S10 | C06 | C05 | C04 | 64.4° | 85.0° |
| S10 | C06 | C05 | H10 | 174.8° | 155.0° |
| C06 | S10 | C09 | H12 | 178.6° | 179.8° |
| S10 | C06 | C07 | H14 | 178.7° | 180.0° |
| C06 | C05 | O11 | C04 | 120.0° | 120.0° |
| C06 | C05 | O11 | H10 | 121.9° | 120.0° |
| C06 | C05 | C04 | H10 | 120.5° | 120.1° |
| C06 | C05 | C04 | C03 | 175.4° | 175.0° |
| C06 | C05 | C04 | H8 | 64.5° | 55.0° |
| C06 | C05 | C04 | H9 | 55.4° | 64.9° |
| C06 | C05 | O11 | H11 | 180.0° | 60.0° |
| C05 | C06 | C07 | H14 | 0.7° | 0.3° |
| O11 | C05 | C04 | H10 | 118.7° | 119.9° |
| O11 | C05 | C04 | C03 | 63.7° | 65.0° |
| O11 | C05 | C04 | H8 | 56.4° | 175.0° |
| O11 | C05 | C04 | H9 | 176.3° | 55.0° |
| C05 | C04 | C03 | H8 | 120.0° | 120.0° |
| C05 | C04 | C03 | H9 | 120.0° | 120.1° |
| C05 | C04 | C03 | N02 | 170.4° | 180.0° |
| C05 | C04 | C03 | H6 | 50.6° | 60.0° |
| C05 | C04 | C03 | H7 | 69.7° | 59.9° |
| C05 | C04 | H8 | H9 | 119.9° | 120.0° |
| C04 | C05 | O11 | H11 | 60.0° | 60.0° |
| C04 | C03 | N02 | H6 | 119.9° | 120.0° |
| C04 | C03 | N02 | H7 | 119.8° | 120.0° |
| C04 | C03 | N02 | C01 | 174.4° | 180.0° |
| C04 | C03 | N02 | H4 | 64.5° | 56.1° |
| C04 | C03 | H6 | H7 | 120.4° | 119.9° |
| C03 | C04 | H8 | H9 | 119.9° | 119.9° |
| C03 | C04 | C05 | H10 | 55.0° | 54.9° |
| C03 | N02 | C01 | H4 | 121.2° | 123.9° |
| C03 | N02 | C01 | H1 | 180.0° | 180.0° |
| C03 | N02 | C01 | H2 | 60.0° | 60.0° |
| C03 | N02 | C01 | H3 | 60.0° | 60.0° |
| N02 | C03 | H6 | H7 | 120.4° | 120.0° |
| N02 | C03 | C04 | H8 | 69.5° | 60.0° |
| N02 | C03 | C04 | H9 | 50.4° | 59.9° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | N02 | C03 | H6 | 54.5° | 60.0° |
| C01 | N02 | C03 | H7 | 65.8° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | N02 | H4 | 58.8° | 56.1° |
| H2 | C01 | N02 | H4 | 178.8° | 176.1° |
| H3 | C01 | N02 | H4 | 61.2° | 63.9° |
| H4 | N02 | C03 | H6 | 175.6° | 63.9° |
| H4 | N02 | C03 | H7 | 55.4° | 176.1° |
| H6 | C03 | C04 | H8 | 170.6° | 180.0° |
| H6 | C03 | C04 | H9 | 69.5° | 60.1° |
| H7 | C03 | C04 | H8 | 50.3° | 60.1° |
| H7 | C03 | C04 | H9 | 170.3° | 180.0° |
| H8 | C04 | C05 | H10 | 175.0° | 65.0° |
| H9 | C04 | C05 | H10 | 65.1° | 175.0° |
| H10 | C05 | O11 | H11 | 58.1° | 180.0° |
| H12 | C09 | C08 | H13 | 2.4° | 0.2° |
| H13 | C08 | C07 | H14 | 2.5° | 0.2° |
