W7S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C04 | N03 | sing | 1.47Å | 1.43Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| N03 | C02 | sing | 1.35Å | 1.43Å | |
| C02 | C11 | sing | 1.48Å | 1.53Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | N16 | sing | 1.33Å | 1.30Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.30Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.31Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 119.9° | 120.0° |
| C09 | C08 | C07 | 118.8° | 120.0° |
| C09 | C08 | H081 | 120.6° | 120.0° |
| C08 | C09 | H091 | 120.1° | 120.0° |
| C09 | C10 | C05 | 121.3° | 120.0° |
| C09 | C10 | H101 | 119.4° | 120.0° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C08 | C07 | C06 | 121.8° | 120.0° |
| C08 | C07 | H071 | 119.1° | 120.0° |
| C07 | C08 | H081 | 120.6° | 120.0° |
| C10 | C05 | C06 | 119.0° | 120.0° |
| C10 | C05 | C04 | 117.4° | 120.0° |
| C05 | C10 | H101 | 119.3° | 120.0° |
| C07 | C06 | C05 | 119.1° | 120.0° |
| C07 | C06 | H061 | 120.4° | 120.0° |
| C06 | C07 | H071 | 119.1° | 120.0° |
| C06 | C05 | C04 | 123.6° | 120.0° |
| C05 | C06 | H061 | 120.4° | 120.0° |
| C05 | C04 | N03 | 115.1° | 109.5° |
| C05 | C04 | H041 | 108.1° | 109.5° |
| C05 | C04 | H042 | 108.0° | 109.4° |
| C04 | N03 | C02 | 117.2° | 120.0° |
| N03 | C04 | H041 | 108.0° | 109.5° |
| N03 | C04 | H042 | 108.0° | 109.5° |
| C04 | N03 | H031 | 121.4° | 120.0° |
| O01 | C02 | N03 | 120.2° | 120.0° |
| O01 | C02 | C11 | 123.0° | 120.0° |
| N03 | C02 | C11 | 116.6° | 120.0° |
| C02 | N03 | H031 | 121.4° | 120.0° |
| C02 | C11 | C12 | 119.5° | 120.1° |
| C02 | C11 | N16 | 120.9° | 120.1° |
| C12 | C11 | N16 | 119.6° | 119.8° |
| C11 | C12 | N13 | 121.6° | 119.9° |
| C11 | C12 | H121 | 119.2° | 120.0° |
| C11 | N16 | C15 | 119.8° | 119.9° |
| C12 | N13 | C14 | 119.2° | 120.1° |
| N13 | C12 | H121 | 119.2° | 120.1° |
| N16 | C15 | C14 | 120.6° | 120.2° |
| N16 | C15 | H151 | 119.7° | 119.9° |
| N13 | C14 | C15 | 119.2° | 120.2° |
| N13 | C14 | H141 | 120.4° | 119.9° |
| C14 | C15 | H151 | 119.7° | 119.9° |
| C15 | C14 | H141 | 120.4° | 119.9° |
| H041 | C04 | H042 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H091 | 180.0° | 179.3° |
| C09 | C08 | C07 | H081 | 180.0° | 179.7° |
| C08 | C09 | C10 | C05 | 2.1° | 0.7° |
| C09 | C08 | C07 | C06 | 0.2° | 0.3° |
| C08 | C09 | C10 | H101 | 177.9° | 179.7° |
| C09 | C08 | C07 | H071 | 179.9° | 179.7° |
| C10 | C09 | C08 | C07 | 1.2° | 0.7° |
| C09 | C10 | C05 | H101 | 180.0° | 179.6° |
| C09 | C10 | C05 | C06 | 1.7° | 0.3° |
| C09 | C10 | C05 | C04 | 177.0° | 179.7° |
| C10 | C09 | C08 | H081 | 178.8° | 179.6° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.6° | 0.0° |
| C08 | C07 | C06 | H061 | 179.4° | 180.0° |
| C07 | C08 | C09 | H091 | 178.8° | 180.0° |
| C10 | C05 | C06 | C07 | 0.3° | 0.0° |
| C10 | C05 | C06 | C04 | 178.5° | 180.0° |
| C10 | C05 | C04 | N03 | 156.2° | 90.0° |
| C10 | C05 | C04 | H041 | 35.4° | 150.0° |
| C10 | C05 | C04 | H042 | 82.9° | 30.0° |
| C10 | C05 | C06 | H061 | 179.7° | 180.0° |
| C05 | C10 | C09 | H091 | 177.9° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 178.2° | 180.0° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C06 | C05 | C04 | N03 | 25.2° | 90.0° |
| C06 | C05 | C10 | H101 | 178.3° | 180.0° |
| C06 | C05 | C04 | H041 | 146.0° | 30.0° |
| C06 | C05 | C04 | H042 | 95.6° | 150.0° |
| C05 | C06 | C07 | H071 | 179.4° | 180.0° |
| C05 | C04 | N03 | H041 | 120.9° | 120.0° |
| C05 | C04 | N03 | H042 | 120.8° | 120.0° |
| C05 | C04 | N03 | C02 | 89.8° | 180.0° |
| C04 | C05 | C10 | H101 | 3.0° | 0.0° |
| C05 | C04 | H041 | H042 | 117.4° | 120.0° |
| C04 | C05 | C06 | H061 | 1.8° | 0.0° |
| C05 | C04 | N03 | H031 | 90.2° | 0.0° |
| C04 | N03 | C02 | O01 | 3.2° | 0.0° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | C11 | 177.3° | 180.0° |
| N03 | C04 | H041 | H042 | 117.4° | 120.0° |
| O01 | C02 | N03 | C11 | 174.1° | 180.0° |
| O01 | C02 | C11 | C12 | 6.5° | 0.0° |
| O01 | C02 | C11 | N16 | 176.3° | 179.3° |
| O01 | C02 | N03 | H031 | 176.7° | 180.0° |
| N03 | C02 | C11 | C12 | 167.4° | 180.0° |
| N03 | C02 | C11 | N16 | 9.8° | 0.7° |
| C02 | N03 | C04 | H041 | 149.4° | 60.0° |
| C02 | N03 | C04 | H042 | 31.1° | 60.0° |
| C02 | C11 | C12 | N16 | 177.2° | 179.3° |
| C02 | C11 | C12 | N13 | 178.0° | 180.0° |
| C02 | C11 | N16 | C15 | 177.2° | 179.7° |
| C02 | C11 | C12 | H121 | 2.0° | 0.0° |
| C11 | C02 | N03 | H031 | 2.7° | 0.0° |
| C11 | C12 | N13 | H121 | 180.0° | 180.0° |
| C12 | C11 | N16 | C15 | 0.0° | 0.4° |
| C11 | C12 | N13 | C14 | 0.4° | 0.4° |
| N16 | C11 | C12 | N13 | 0.8° | 0.7° |
| C11 | N16 | C15 | C14 | 1.0° | 0.0° |
| C11 | N16 | C15 | H151 | 179.0° | 179.7° |
| N16 | C11 | C12 | H121 | 179.3° | 179.3° |
| C12 | N13 | C14 | C15 | 0.7° | 0.0° |
| C12 | N13 | C14 | H141 | 179.3° | 180.0° |
| N16 | C15 | C14 | N13 | 1.4° | 0.3° |
| N16 | C15 | C14 | H151 | 180.0° | 179.7° |
| N16 | C15 | C14 | H141 | 178.6° | 179.8° |
| N13 | C14 | C15 | H141 | 180.0° | 180.0° |
| N13 | C14 | C15 | H151 | 178.6° | 180.0° |
| C14 | N13 | C12 | H121 | 179.6° | 179.5° |
| H101 | C10 | C09 | H091 | 2.1° | 0.4° |
| H151 | C15 | C14 | H141 | 1.4° | 0.1° |
| H041 | C04 | N03 | H031 | 30.6° | 120.0° |
| H042 | C04 | N03 | H031 | 149.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.6° | 0.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 1.2° | 0.3° |
