QBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | S07 | sing | 1.81Å | 1.77Å | |
| S07 | C03 | sing | 1.76Å | 1.77Å | |
| C03 | N06 | doub | 1.33Å | 1.32Å | Aromatic |
| C03 | N01 | sing | 1.33Å | 1.34Å | Aromatic |
| N06 | N04 | sing | 1.29Å | 1.33Å | Aromatic |
| N01 | C02 | doub | 1.33Å | 1.36Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.34Å | Aromatic |
| C02 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C02 | O08 | sing | 1.35Å | 1.40Å | |
| C05 | C09 | sing | 1.51Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| O08 | HO08 | sing | 0.97Å | 0.95Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 112.3° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C12 | C11 | H112 | 108.8° | 109.5° |
| C12 | C11 | H111 | 108.8° | 109.5° |
| C11 | C10 | S07 | 110.0° | 109.5° |
| C10 | C11 | H112 | 108.8° | 109.5° |
| C10 | C11 | H111 | 108.8° | 109.5° |
| C11 | C10 | H102 | 109.4° | 109.5° |
| C11 | C10 | H101 | 109.4° | 109.5° |
| C10 | S07 | C03 | 109.1° | 100.0° |
| S07 | C10 | H102 | 109.4° | 109.4° |
| S07 | C10 | H101 | 109.3° | 109.5° |
| S07 | C03 | N06 | 119.8° | 119.6° |
| S07 | C03 | N01 | 119.0° | 119.6° |
| N06 | C03 | N01 | 121.2° | 120.7° |
| C03 | N06 | N04 | 121.4° | 121.5° |
| C03 | N01 | C02 | 119.5° | 119.3° |
| N06 | N04 | C05 | 120.5° | 120.5° |
| N01 | C02 | C05 | 118.8° | 118.7° |
| N01 | C02 | O08 | 120.6° | 120.7° |
| N04 | C05 | C02 | 118.7° | 119.2° |
| N04 | C05 | C09 | 121.0° | 120.4° |
| C05 | C02 | O08 | 120.6° | 120.6° |
| C02 | C05 | C09 | 120.3° | 120.4° |
| C02 | O08 | HO08 | 109.5° | 114.0° |
| C05 | C09 | H091 | 109.5° | 109.4° |
| C05 | C09 | H093 | 109.5° | 109.4° |
| C05 | C09 | H092 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H123 | C12 | H122 | 109.4° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H102 | C10 | H101 | 109.4° | 109.5° |
| H091 | C09 | H093 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H093 | C09 | H092 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H112 | 120.4° | 120.1° |
| C12 | C11 | C10 | H111 | 120.4° | 120.0° |
| C12 | C11 | C10 | S07 | 178.8° | 180.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H123 | H122 | 120.0° | 120.0° |
| C12 | C11 | H112 | H111 | 118.7° | 120.0° |
| C12 | C11 | C10 | H102 | 58.7° | 60.0° |
| C12 | C11 | C10 | H101 | 61.1° | 60.0° |
| C11 | C10 | S07 | H102 | 120.1° | 120.0° |
| C11 | C10 | S07 | H101 | 120.1° | 120.0° |
| C11 | C10 | S07 | C03 | 82.0° | 180.0° |
| C10 | C11 | C12 | H121 | 180.0° | 60.0° |
| C10 | C11 | C12 | H123 | 60.0° | 60.0° |
| C10 | C11 | C12 | H122 | 60.0° | 180.0° |
| C10 | C11 | H112 | H111 | 118.7° | 120.0° |
| C11 | C10 | H102 | H101 | 119.8° | 120.0° |
| C10 | S07 | C03 | N06 | 160.6° | 0.1° |
| C10 | S07 | C03 | N01 | 19.3° | 179.8° |
| S07 | C10 | C11 | H112 | 60.8° | 60.0° |
| S07 | C10 | C11 | H111 | 58.4° | 60.0° |
| S07 | C10 | H102 | H101 | 119.7° | 120.0° |
| S07 | C03 | N06 | N01 | 179.9° | 179.7° |
| S07 | C03 | N06 | N04 | 180.0° | 179.9° |
| S07 | C03 | N01 | C02 | 179.9° | 179.7° |
| C03 | S07 | C10 | H102 | 157.9° | 60.0° |
| C03 | S07 | C10 | H101 | 38.1° | 60.0° |
| N06 | C03 | N01 | C02 | 0.2° | 0.5° |
| C03 | N06 | N04 | C05 | 0.0° | 0.1° |
| N01 | C03 | N06 | N04 | 0.1° | 0.3° |
| C03 | N01 | C02 | C05 | 0.1° | 0.5° |
| C03 | N01 | C02 | O08 | 179.9° | 179.8° |
| N06 | N04 | C05 | C02 | 0.1° | 0.1° |
| N06 | N04 | C05 | C09 | 180.0° | 179.9° |
| N01 | C02 | C05 | N04 | 0.0° | 0.3° |
| N01 | C02 | C05 | O08 | 180.0° | 179.7° |
| N01 | C02 | C05 | C09 | 180.0° | 179.7° |
| N01 | C02 | O08 | HO08 | 0.0° | 90.3° |
| N04 | C05 | C02 | C09 | 179.9° | 180.0° |
| N04 | C05 | C02 | O08 | 180.0° | 180.0° |
| N04 | C05 | C09 | H091 | 0.0° | 90.0° |
| N04 | C05 | C09 | H093 | 120.0° | 30.0° |
| N04 | C05 | C09 | H092 | 120.0° | 150.0° |
| C05 | C02 | O08 | HO08 | 180.0° | 90.0° |
| C02 | C05 | C09 | H091 | 180.0° | 90.0° |
| C02 | C05 | C09 | H093 | 59.9° | 150.0° |
| C02 | C05 | C09 | H092 | 60.0° | 30.0° |
| O08 | C02 | C05 | C09 | 0.1° | 0.1° |
| C05 | C09 | H091 | H093 | 120.0° | 120.0° |
| C05 | C09 | H091 | H092 | 120.0° | 120.0° |
| C05 | C09 | H093 | H092 | 120.0° | 120.0° |
| H121 | C12 | H123 | H122 | 119.9° | 120.0° |
| H121 | C12 | C11 | H112 | 59.6° | 60.0° |
| H121 | C12 | C11 | H111 | 59.5° | 180.0° |
| H123 | C12 | C11 | H112 | 60.4° | 180.0° |
| H123 | C12 | C11 | H111 | 179.6° | 60.0° |
| H122 | C12 | C11 | H112 | 179.6° | 60.0° |
| H122 | C12 | C11 | H111 | 60.4° | 60.0° |
| H112 | C11 | C10 | H102 | 179.1° | 179.9° |
| H112 | C11 | C10 | H101 | 59.3° | 60.0° |
| H111 | C11 | C10 | H102 | 61.7° | 60.0° |
| H111 | C11 | C10 | H101 | 178.5° | 180.0° |
| H091 | C09 | H093 | H092 | 120.0° | 120.0° |
