KW1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | N04 | sing | 1.21Å | 1.37Å | Aromatic |
| O03 | C02 | sing | 1.34Å | 1.33Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.29Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | C06 | doub | 1.35Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.42Å | 1.41Å | Aromatic |
| C05 | N08 | sing | 1.40Å | 1.45Å | |
| C06 | BR | sing | 1.89Å | 1.97Å | |
| N08 | C09 | sing | 1.35Å | 1.44Å | |
| O10 | C09 | doub | 1.21Å | 1.18Å | |
| C09 | C11 | sing | 1.51Å | 1.54Å | |
| O15 | C14 | doub | 1.21Å | 1.27Å | |
| C11 | S12 | sing | 1.81Å | 1.85Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C14 | O16 | sing | 1.34Å | 1.28Å | |
| C13 | S12 | sing | 1.81Å | 1.83Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | O03 | C02 | 110.9° | 111.8° |
| O03 | N04 | C05 | 108.8° | 111.5° |
| O03 | C02 | C01 | 129.2° | 126.7° |
| O03 | C02 | C06 | 104.7° | 106.6° |
| N04 | C05 | C06 | 106.8° | 106.2° |
| N04 | C05 | N08 | 130.9° | 126.9° |
| C01 | C02 | C06 | 126.1° | 126.7° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C06 | C05 | 108.7° | 103.9° |
| C02 | C06 | BR | 123.6° | 128.0° |
| C06 | C05 | N08 | 122.2° | 126.9° |
| C05 | C06 | BR | 127.6° | 128.1° |
| C05 | N08 | C09 | 123.0° | 120.0° |
| C05 | N08 | H081 | 118.5° | 120.0° |
| N08 | C09 | O10 | 120.1° | 120.0° |
| N08 | C09 | C11 | 115.5° | 120.0° |
| C09 | N08 | H081 | 118.5° | 120.0° |
| O10 | C09 | C11 | 124.4° | 120.0° |
| C09 | C11 | S12 | 104.9° | 109.5° |
| C09 | C11 | H112 | 110.6° | 109.5° |
| C09 | C11 | H111 | 110.6° | 109.5° |
| O15 | C14 | C13 | 118.3° | 120.1° |
| O15 | C14 | O16 | 121.5° | 119.9° |
| C11 | S12 | C13 | 110.6° | 103.0° |
| S12 | C11 | H112 | 110.6° | 109.5° |
| S12 | C11 | H111 | 110.6° | 109.5° |
| C13 | C14 | O16 | 120.2° | 120.0° |
| C14 | C13 | S12 | 114.6° | 109.5° |
| C14 | C13 | H132 | 108.2° | 109.5° |
| C14 | C13 | H131 | 108.2° | 109.5° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| S12 | C13 | H132 | 108.2° | 109.5° |
| S12 | C13 | H131 | 108.2° | 109.4° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | O03 | C02 | C01 | 179.5° | 180.0° |
| N04 | O03 | C02 | C06 | 0.2° | 0.2° |
| O03 | N04 | C05 | C06 | 1.6° | 0.0° |
| O03 | N04 | C05 | N08 | 177.3° | 179.9° |
| C02 | O03 | N04 | C05 | 1.2° | 0.1° |
| O03 | C02 | C01 | C06 | 179.1° | 179.8° |
| O03 | C02 | C06 | C05 | 0.8° | 0.2° |
| O03 | C02 | C06 | BR | 179.2° | 179.8° |
| O03 | C02 | C01 | H012 | 0.0° | 90.3° |
| O03 | C02 | C01 | H013 | 120.0° | 29.8° |
| O03 | C02 | C01 | H011 | 120.0° | 149.7° |
| N04 | C05 | C06 | C02 | 1.5° | 0.1° |
| N04 | C05 | C06 | N08 | 176.1° | 179.9° |
| N04 | C05 | C06 | BR | 178.4° | 179.8° |
| N04 | C05 | N08 | C09 | 109.7° | 0.2° |
| N04 | C05 | N08 | H081 | 70.3° | 179.8° |
| C01 | C02 | C06 | C05 | 178.5° | 180.0° |
| C01 | C02 | C06 | BR | 1.5° | 0.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C06 | C05 | BR | 179.9° | 180.0° |
| C02 | C06 | C05 | N08 | 177.6° | 180.0° |
| C06 | C02 | C01 | H012 | 179.1° | 90.0° |
| C06 | C02 | C01 | H013 | 60.9° | 150.0° |
| C06 | C02 | C01 | H011 | 59.1° | 30.1° |
| C06 | C05 | N08 | C09 | 75.2° | 180.0° |
| C06 | C05 | N08 | H081 | 104.8° | 0.0° |
| N08 | C05 | C06 | BR | 2.3° | 0.0° |
| C05 | N08 | C09 | H081 | 180.0° | 180.0° |
| C05 | N08 | C09 | O10 | 8.1° | 0.0° |
| C05 | N08 | C09 | C11 | 173.3° | 180.0° |
| N08 | C09 | O10 | C11 | 178.5° | 180.0° |
| N08 | C09 | C11 | S12 | 73.8° | 180.0° |
| N08 | C09 | C11 | H112 | 45.5° | 60.0° |
| N08 | C09 | C11 | H111 | 166.9° | 60.0° |
| O10 | C09 | C11 | S12 | 107.6° | 0.0° |
| O10 | C09 | C11 | H112 | 133.1° | 120.0° |
| O10 | C09 | C11 | H111 | 11.6° | 120.0° |
| O10 | C09 | N08 | H081 | 171.9° | 180.0° |
| C09 | C11 | S12 | H112 | 119.3° | 120.0° |
| C09 | C11 | S12 | H111 | 119.3° | 120.0° |
| C09 | C11 | S12 | C13 | 98.3° | 180.0° |
| C09 | C11 | H112 | H111 | 122.1° | 120.0° |
| C11 | C09 | N08 | H081 | 6.7° | 0.0° |
| O15 | C14 | C13 | O16 | 178.5° | 180.0° |
| O15 | C14 | C13 | S12 | 76.6° | 0.0° |
| O15 | C14 | C13 | H132 | 162.6° | 120.0° |
| O15 | C14 | C13 | H131 | 44.2° | 120.0° |
| O15 | C14 | O16 | H1 | 0.0° | 0.1° |
| C11 | S12 | C13 | C14 | 91.4° | 180.0° |
| S12 | C11 | H112 | H111 | 122.1° | 120.0° |
| C11 | S12 | C13 | H132 | 147.8° | 60.0° |
| C11 | S12 | C13 | H131 | 29.4° | 60.0° |
| C14 | C13 | S12 | H132 | 120.8° | 120.0° |
| C14 | C13 | S12 | H131 | 120.8° | 120.0° |
| C14 | C13 | H132 | H131 | 117.6° | 120.0° |
| C13 | C14 | O16 | H1 | 178.5° | 180.0° |
| O16 | C14 | C13 | S12 | 104.9° | 180.0° |
| O16 | C14 | C13 | H132 | 15.9° | 60.0° |
| O16 | C14 | C13 | H131 | 134.3° | 60.1° |
| C13 | S12 | C11 | H112 | 20.9° | 60.0° |
| C13 | S12 | C11 | H111 | 142.4° | 60.0° |
| S12 | C13 | H132 | H131 | 117.7° | 120.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
