W6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | N10 | sing | 1.40Å | 1.36Å | Aromatic |
| N11 | C01 | sing | 1.35Å | 1.34Å | Aromatic |
| N10 | C03 | doub | 1.31Å | 1.32Å | Aromatic |
| C01 | C02 | doub | 1.35Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C09 | C04 | sing | 1.53Å | 1.48Å | |
| C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.54Å | |
| C08 | N07 | sing | 1.47Å | 1.50Å | |
| C04 | C05 | sing | 1.53Å | 1.48Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| N07 | C06 | sing | 1.47Å | 1.48Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| N07 | H1 | sing | 1.01Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | N11 | C01 | 110.4° | 107.9° |
| N11 | N10 | C03 | 107.2° | 108.2° |
| N10 | N11 | H111 | 124.8° | 126.1° |
| N11 | C01 | C02 | 107.0° | 107.7° |
| N11 | C01 | H011 | 126.5° | 126.1° |
| C01 | N11 | H111 | 124.8° | 126.0° |
| N10 | C03 | C02 | 108.9° | 108.2° |
| N10 | C03 | C04 | 130.4° | 125.9° |
| C01 | C02 | C03 | 106.4° | 107.9° |
| C02 | C01 | H011 | 126.5° | 126.1° |
| C01 | C02 | H021 | 126.8° | 126.0° |
| C08 | C09 | C04 | 113.0° | 109.3° |
| C09 | C08 | N07 | 115.4° | 109.6° |
| C09 | C08 | H082 | 108.0° | 109.4° |
| C09 | C08 | H081 | 107.9° | 109.5° |
| C08 | C09 | H092 | 108.6° | 109.6° |
| C08 | C09 | H091 | 108.6° | 109.5° |
| C09 | C04 | C03 | 111.2° | 109.5° |
| C09 | C04 | C05 | 113.6° | 109.1° |
| C09 | C04 | H041 | 106.9° | 109.6° |
| C04 | C09 | H092 | 108.6° | 109.5° |
| C04 | C09 | H091 | 108.6° | 109.5° |
| C02 | C03 | C04 | 120.7° | 125.9° |
| C03 | C02 | H021 | 126.8° | 126.1° |
| C03 | C04 | C05 | 111.2° | 109.5° |
| C03 | C04 | H041 | 106.3° | 109.5° |
| C08 | N07 | C06 | 113.2° | 111.2° |
| N07 | C08 | H082 | 107.9° | 109.5° |
| N07 | C08 | H081 | 108.0° | 109.5° |
| C08 | N07 | H1 | 108.6° | 111.1° |
| C04 | C05 | C06 | 107.3° | 109.3° |
| C05 | C04 | H041 | 107.0° | 109.5° |
| C04 | C05 | H051 | 110.0° | 109.5° |
| C04 | C05 | H052 | 110.0° | 109.5° |
| C05 | C06 | N07 | 114.9° | 109.5° |
| C06 | C05 | H051 | 110.0° | 109.6° |
| C06 | C05 | H052 | 110.0° | 109.5° |
| C05 | C06 | H061 | 108.1° | 109.4° |
| C05 | C06 | H062 | 108.1° | 109.4° |
| N07 | C06 | H061 | 108.1° | 109.5° |
| N07 | C06 | H062 | 108.1° | 109.5° |
| C06 | N07 | H1 | 108.5° | 110.9° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.4° |
| H092 | C09 | H091 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | N11 | C01 | H111 | 180.0° | 179.5° |
| N10 | N11 | C01 | C02 | 1.2° | 0.4° |
| N11 | N10 | C03 | C02 | 0.1° | 0.3° |
| N11 | N10 | C03 | C04 | 179.6° | 179.7° |
| N10 | N11 | C01 | H011 | 178.8° | 179.9° |
| C01 | N11 | N10 | C03 | 0.8° | 0.4° |
| N11 | C01 | C02 | H011 | 180.0° | 179.7° |
| N11 | C01 | C02 | C03 | 1.1° | 0.2° |
| N11 | C01 | C02 | H021 | 178.9° | 179.7° |
| N10 | C03 | C02 | C01 | 0.6° | 0.0° |
| N10 | C03 | C04 | C09 | 75.6° | 145.4° |
| N10 | C03 | C02 | C04 | 179.8° | 180.0° |
| N10 | C03 | C04 | C05 | 52.2° | 95.0° |
| N10 | C03 | C02 | H021 | 179.4° | 179.9° |
| N10 | C03 | C04 | H041 | 168.3° | 25.2° |
| C03 | N10 | N11 | H111 | 179.2° | 179.9° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 179.7° | 179.9° |
| C02 | C01 | N11 | H111 | 178.8° | 179.9° |
| C08 | C09 | C04 | H092 | 120.5° | 120.0° |
| C08 | C09 | C04 | H091 | 120.5° | 119.9° |
| C08 | C09 | C04 | C03 | 145.3° | 177.5° |
| C09 | C08 | N07 | H082 | 120.9° | 120.0° |
| C09 | C08 | N07 | H081 | 120.8° | 120.1° |
| C08 | C09 | C04 | C05 | 18.8° | 57.6° |
| C09 | C08 | N07 | C06 | 42.9° | 61.7° |
| C08 | C09 | C04 | H041 | 99.1° | 62.3° |
| C09 | C08 | H082 | H081 | 117.3° | 120.0° |
| C08 | C09 | H092 | H091 | 118.4° | 120.1° |
| C09 | C08 | N07 | H1 | 77.6° | 174.2° |
| C09 | C04 | C03 | C02 | 104.1° | 34.7° |
| C09 | C04 | C03 | C05 | 127.7° | 119.7° |
| C09 | C04 | C03 | H041 | 116.1° | 120.2° |
| C04 | C09 | C08 | N07 | 34.9° | 59.1° |
| C09 | C04 | C05 | H041 | 117.8° | 119.9° |
| C09 | C04 | C05 | C06 | 62.1° | 57.7° |
| C09 | C04 | C05 | H051 | 57.5° | 62.3° |
| C09 | C04 | C05 | H052 | 178.2° | 177.6° |
| C04 | C09 | C08 | H082 | 155.7° | 60.9° |
| C04 | C09 | C08 | H081 | 86.0° | 179.2° |
| C04 | C09 | H092 | H091 | 118.4° | 120.1° |
| C02 | C03 | C04 | C05 | 128.1° | 85.0° |
| C03 | C02 | C01 | H011 | 178.9° | 179.9° |
| C02 | C03 | C04 | H041 | 11.9° | 154.9° |
| C03 | C04 | C05 | H041 | 115.8° | 120.2° |
| C03 | C04 | C05 | C06 | 171.5° | 177.6° |
| C04 | C03 | C02 | H021 | 0.4° | 0.0° |
| C03 | C04 | C05 | H051 | 68.9° | 57.6° |
| C03 | C04 | C05 | H052 | 51.8° | 62.5° |
| C03 | C04 | C09 | H092 | 24.7° | 62.4° |
| C03 | C04 | C09 | H091 | 94.2° | 57.6° |
| C08 | N07 | C06 | C05 | 2.1° | 61.7° |
| C08 | N07 | C06 | H1 | 120.6° | 124.1° |
| C08 | N07 | C06 | H061 | 122.9° | 178.3° |
| C08 | N07 | C06 | H062 | 118.7° | 58.2° |
| N07 | C08 | H082 | H081 | 117.3° | 119.9° |
| N07 | C08 | C09 | H092 | 155.4° | 179.1° |
| N07 | C08 | C09 | H091 | 85.7° | 60.8° |
| C04 | C05 | C06 | H051 | 119.7° | 120.0° |
| C04 | C05 | C06 | H052 | 119.7° | 119.9° |
| C04 | C05 | C06 | N07 | 53.5° | 59.2° |
| C04 | C05 | H051 | H052 | 121.0° | 120.1° |
| C04 | C05 | C06 | H061 | 174.3° | 179.2° |
| C04 | C05 | C06 | H062 | 67.3° | 60.8° |
| C05 | C04 | C09 | H092 | 101.7° | 177.6° |
| C05 | C04 | C09 | H091 | 139.3° | 62.3° |
| C05 | C06 | N07 | H061 | 120.8° | 120.0° |
| C05 | C06 | N07 | H062 | 120.8° | 120.0° |
| C06 | C05 | C04 | H041 | 55.7° | 62.3° |
| C06 | C05 | H051 | H052 | 121.0° | 120.1° |
| C05 | C06 | H061 | H062 | 117.5° | 120.0° |
| C05 | C06 | N07 | H1 | 122.7° | 174.1° |
| N07 | C06 | C05 | H051 | 66.1° | 60.8° |
| N07 | C06 | C05 | H052 | 173.2° | 179.1° |
| N07 | C06 | H061 | H062 | 117.5° | 120.0° |
| C06 | N07 | C08 | H082 | 163.8° | 58.3° |
| C06 | N07 | C08 | H081 | 77.9° | 178.2° |
| H011 | C01 | C02 | H021 | 1.1° | 0.0° |
| H011 | C01 | N11 | H111 | 1.2° | 0.4° |
| H041 | C04 | C05 | H051 | 175.4° | 177.7° |
| H041 | C04 | C05 | H052 | 64.0° | 57.7° |
| H041 | C04 | C09 | H092 | 140.4° | 57.7° |
| H041 | C04 | C09 | H091 | 21.5° | 177.8° |
| H051 | C05 | C06 | H061 | 54.7° | 59.2° |
| H051 | C05 | C06 | H062 | 173.1° | 179.2° |
| H052 | C05 | C06 | H061 | 66.0° | 60.9° |
| H052 | C05 | C06 | H062 | 52.4° | 59.1° |
| H061 | C06 | N07 | H1 | 116.5° | 54.2° |
| H062 | C06 | N07 | H1 | 1.9° | 65.9° |
| H082 | C08 | C09 | H092 | 83.7° | 59.1° |
| H082 | C08 | C09 | H091 | 35.2° | 179.2° |
| H082 | C08 | N07 | H1 | 43.3° | 65.8° |
| H081 | C08 | C09 | H092 | 34.6° | 60.8° |
| H081 | C08 | C09 | H091 | 153.5° | 59.3° |
| H081 | C08 | N07 | H1 | 161.6° | 54.1° |






