A1ABC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.51Å | |
| C09 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.52Å | 1.55Å | |
| C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| O03 | S02 | doub | 1.42Å | 1.43Å | |
| C14 | N05 | sing | 1.40Å | 1.46Å | |
| N05 | C06 | sing | 1.47Å | 1.49Å | |
| N05 | S02 | sing | 1.66Å | 1.71Å | |
| C07 | C06 | sing | 1.53Å | 1.56Å | |
| S02 | O04 | doub | 1.42Å | 1.45Å | |
| S02 | C01 | sing | 1.81Å | 1.74Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 118.4° | 120.1° |
| C11 | C10 | C09 | 121.9° | 120.4° |
| C11 | C10 | H101 | 119.0° | 119.8° |
| C10 | C11 | H111 | 120.8° | 119.9° |
| C11 | C12 | C13 | 119.1° | 119.9° |
| C12 | C11 | H111 | 120.8° | 119.9° |
| C11 | C12 | H121 | 120.5° | 120.0° |
| C10 | C09 | C08 | 119.7° | 119.0° |
| C10 | C09 | C14 | 119.9° | 119.5° |
| C09 | C10 | H101 | 119.0° | 119.8° |
| C12 | C13 | C14 | 122.9° | 120.1° |
| C12 | C13 | H131 | 118.6° | 120.0° |
| C13 | C12 | H121 | 120.4° | 120.1° |
| C08 | C09 | C14 | 120.4° | 121.5° |
| C09 | C08 | C07 | 112.4° | 110.8° |
| C09 | C08 | H082 | 108.8° | 109.9° |
| C09 | C08 | H081 | 108.7° | 108.3° |
| C09 | C14 | C13 | 117.8° | 120.0° |
| C09 | C14 | N05 | 122.5° | 120.8° |
| C08 | C07 | C06 | 111.1° | 109.4° |
| C08 | C07 | H072 | 109.1° | 108.8° |
| C08 | C07 | H071 | 109.1° | 109.9° |
| C07 | C08 | H082 | 108.7° | 109.3° |
| C07 | C08 | H081 | 108.8° | 109.3° |
| C13 | C14 | N05 | 119.6° | 119.2° |
| C14 | C13 | H131 | 118.6° | 119.9° |
| O03 | S02 | N05 | 109.5° | 104.2° |
| O03 | S02 | O04 | 108.8° | 121.0° |
| O03 | S02 | C01 | 111.0° | 110.6° |
| C14 | N05 | C06 | 118.5° | 118.9° |
| C14 | N05 | S02 | 125.7° | 120.5° |
| C06 | N05 | S02 | 115.5° | 120.5° |
| N05 | C06 | C07 | 114.9° | 107.8° |
| N05 | C06 | H062 | 108.1° | 109.8° |
| N05 | C06 | H061 | 108.1° | 109.8° |
| N05 | S02 | O04 | 111.1° | 104.2° |
| N05 | S02 | C01 | 107.4° | 104.5° |
| C07 | C06 | H062 | 108.1° | 109.8° |
| C07 | C06 | H061 | 108.1° | 109.8° |
| C06 | C07 | H072 | 109.1° | 109.6° |
| C06 | C07 | H071 | 109.1° | 109.6° |
| O04 | S02 | C01 | 109.0° | 110.6° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| S02 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.4° | 109.8° |
| H072 | C07 | H071 | 109.5° | 109.6° |
| H082 | C08 | H081 | 109.4° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.9° | 0.1° |
| C11 | C10 | C09 | C08 | 179.8° | 179.9° |
| C11 | C10 | C09 | C14 | 0.5° | 0.2° |
| C10 | C11 | C12 | H121 | 179.1° | 179.9° |
| C12 | C11 | C10 | C09 | 0.4° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.3° |
| C12 | C11 | C10 | H101 | 179.6° | 179.8° |
| C11 | C12 | C13 | H131 | 179.4° | 179.8° |
| C10 | C09 | C08 | C14 | 179.3° | 179.9° |
| C10 | C09 | C08 | C07 | 152.3° | 160.2° |
| C10 | C09 | C14 | C13 | 0.7° | 0.3° |
| C10 | C09 | C14 | N05 | 179.5° | 179.6° |
| C10 | C09 | C08 | H082 | 87.2° | 39.3° |
| C10 | C09 | C08 | H081 | 31.9° | 80.0° |
| C09 | C10 | C11 | H111 | 179.7° | 180.0° |
| C12 | C13 | C14 | C09 | 0.2° | 0.4° |
| C12 | C13 | C14 | H131 | 180.0° | 179.5° |
| C12 | C13 | C14 | N05 | 180.0° | 179.6° |
| C13 | C12 | C11 | H111 | 179.2° | 179.9° |
| C09 | C08 | C07 | H082 | 120.5° | 121.3° |
| C09 | C08 | C07 | H081 | 120.4° | 119.2° |
| C08 | C09 | C14 | C13 | 180.0° | 179.8° |
| C08 | C09 | C14 | N05 | 0.2° | 0.6° |
| C09 | C08 | C07 | C06 | 49.3° | 50.4° |
| C08 | C09 | C10 | H101 | 0.2° | 0.3° |
| C09 | C08 | C07 | H072 | 169.5° | 69.3° |
| C09 | C08 | C07 | H071 | 71.0° | 170.8° |
| C09 | C08 | H082 | H081 | 118.7° | 118.7° |
| C14 | C09 | C08 | C07 | 27.0° | 19.9° |
| C09 | C14 | C13 | N05 | 179.8° | 179.3° |
| C09 | C14 | N05 | C06 | 3.3° | 14.1° |
| C09 | C14 | N05 | S02 | 169.4° | 166.0° |
| C14 | C09 | C10 | H101 | 179.5° | 179.9° |
| C09 | C14 | C13 | H131 | 179.8° | 179.9° |
| C14 | C09 | C08 | H082 | 93.5° | 140.8° |
| C14 | C09 | C08 | H081 | 147.4° | 99.9° |
| C08 | C07 | C06 | N05 | 47.3° | 62.6° |
| C08 | C07 | C06 | H072 | 120.2° | 119.1° |
| C08 | C07 | C06 | H071 | 120.3° | 120.6° |
| C08 | C07 | C06 | H062 | 168.1° | 57.0° |
| C08 | C07 | C06 | H061 | 73.5° | 177.9° |
| C08 | C07 | H072 | H071 | 119.2° | 120.2° |
| C07 | C08 | H082 | H081 | 118.7° | 119.6° |
| C13 | C14 | N05 | C06 | 176.9° | 166.6° |
| C13 | C14 | N05 | S02 | 10.4° | 13.3° |
| C14 | C13 | C12 | H121 | 179.4° | 179.8° |
| O03 | S02 | N05 | C14 | 40.1° | 33.8° |
| O03 | S02 | N05 | C06 | 132.8° | 146.3° |
| O03 | S02 | N05 | O04 | 120.2° | 127.8° |
| O03 | S02 | N05 | C01 | 120.7° | 116.1° |
| O03 | S02 | O04 | C01 | 121.2° | 131.6° |
| O03 | S02 | C01 | H013 | 180.0° | 171.6° |
| O03 | S02 | C01 | H011 | 60.0° | 68.4° |
| O03 | S02 | C01 | H012 | 60.0° | 51.6° |
| C14 | N05 | C06 | S02 | 173.4° | 179.9° |
| C14 | N05 | C06 | C07 | 21.3° | 44.7° |
| C14 | N05 | S02 | O04 | 160.3° | 161.6° |
| C14 | N05 | S02 | C01 | 80.6° | 82.3° |
| N05 | C14 | C13 | H131 | 0.1° | 0.9° |
| C14 | N05 | C06 | H062 | 142.2° | 74.8° |
| C14 | N05 | C06 | H061 | 99.5° | 164.3° |
| N05 | C06 | C07 | H062 | 120.8° | 119.6° |
| N05 | C06 | C07 | H061 | 120.8° | 119.6° |
| C06 | N05 | S02 | O04 | 12.6° | 18.4° |
| C06 | N05 | S02 | C01 | 106.5° | 97.6° |
| N05 | C06 | H062 | H061 | 117.5° | 120.8° |
| N05 | C06 | C07 | H072 | 167.6° | 56.6° |
| N05 | C06 | C07 | H071 | 72.9° | 176.8° |
| S02 | N05 | C06 | C07 | 165.2° | 135.4° |
| N05 | S02 | O04 | C01 | 118.2° | 111.8° |
| N05 | S02 | C01 | H013 | 60.3° | 60.0° |
| N05 | S02 | C01 | H011 | 59.7° | 180.0° |
| N05 | S02 | C01 | H012 | 179.7° | 60.0° |
| S02 | N05 | C06 | H062 | 44.4° | 105.1° |
| S02 | N05 | C06 | H061 | 73.9° | 15.8° |
| C07 | C06 | H062 | H061 | 117.5° | 120.9° |
| C06 | C07 | H072 | H071 | 119.3° | 120.3° |
| C06 | C07 | C08 | H082 | 71.2° | 171.6° |
| C06 | C07 | C08 | H081 | 169.7° | 68.8° |
| O04 | S02 | C01 | H013 | 60.2° | 51.6° |
| O04 | S02 | C01 | H011 | 179.8° | 68.4° |
| O04 | S02 | C01 | H012 | 59.8° | 171.6° |
| S02 | C01 | H013 | H011 | 120.0° | 120.0° |
| S02 | C01 | H013 | H012 | 120.0° | 120.0° |
| S02 | C01 | H011 | H012 | 120.0° | 120.1° |
| H101 | C10 | C11 | H111 | 0.3° | 0.3° |
| H131 | C13 | C12 | H121 | 0.6° | 0.3° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H062 | C06 | C07 | H072 | 71.6° | 176.1° |
| H062 | C06 | C07 | H071 | 47.9° | 63.6° |
| H061 | C06 | C07 | H072 | 46.7° | 63.0° |
| H061 | C06 | C07 | H071 | 166.2° | 57.3° |
| H072 | C07 | C08 | H082 | 49.0° | 52.0° |
| H072 | C07 | C08 | H081 | 70.1° | 171.6° |
| H071 | C07 | C08 | H082 | 168.5° | 68.0° |
| H071 | C07 | C08 | H081 | 49.4° | 51.6° |
| H111 | C11 | C12 | H121 | 0.8° | 0.1° |
