WW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S20 | C19 | sing | 1.76Å | 1.56Å | Aromatic |
| S20 | C16 | sing | 1.71Å | 1.70Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.45Å | Aromatic |
| C01 | C16 | sing | 1.51Å | 1.55Å | |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C16 | N17 | doub | 1.29Å | 1.40Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.43Å | Aromatic |
| C03 | C02 | sing | 1.55Å | 1.26Å | |
| C03 | C04 | sing | 1.54Å | 1.61Å | |
| C02 | C06 | sing | 1.55Å | 1.66Å | |
| C04 | N05 | sing | 1.48Å | 1.57Å | |
| C06 | N05 | sing | 1.49Å | 1.28Å | |
| N05 | C07 | sing | 1.38Å | 1.40Å | |
| C07 | N08 | doub | 1.33Å | 1.28Å | Aromatic |
| C07 | C15 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| N08 | C09 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.37Å | 1.37Å | Aromatic |
| C09 | N10 | doub | 1.32Å | 1.26Å | Aromatic |
| C11 | N12 | sing | 1.37Å | 1.32Å | Aromatic |
| C11 | N10 | sing | 1.33Å | 1.32Å | Aromatic |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | S20 | C16 | 98.3° | 90.3° |
| S20 | C19 | C18 | 110.1° | 107.9° |
| S20 | C19 | H191 | 125.0° | 126.0° |
| S20 | C16 | C01 | 130.7° | 124.9° |
| S20 | C16 | N17 | 108.2° | 110.2° |
| C19 | C18 | N17 | 111.7° | 114.5° |
| C19 | C18 | H181 | 124.1° | 122.7° |
| C18 | C19 | H191 | 124.9° | 126.1° |
| C16 | C01 | C02 | 124.4° | 109.5° |
| C01 | C16 | N17 | 120.4° | 124.9° |
| C16 | C01 | H012 | 105.6° | 109.5° |
| C16 | C01 | H011 | 105.6° | 109.4° |
| C01 | C02 | C03 | 112.8° | 110.7° |
| C01 | C02 | C06 | 119.9° | 110.7° |
| C02 | C01 | H012 | 105.6° | 109.5° |
| C02 | C01 | H011 | 105.6° | 109.5° |
| C01 | C02 | H021 | 104.5° | 110.6° |
| C16 | N17 | C18 | 111.0° | 117.1° |
| N17 | C18 | H181 | 124.2° | 122.8° |
| C02 | C03 | C04 | 105.7° | 105.1° |
| C03 | C02 | C06 | 107.8° | 102.9° |
| C03 | C02 | H021 | 107.4° | 110.9° |
| C02 | C03 | H031 | 110.4° | 110.3° |
| C02 | C03 | H032 | 110.4° | 110.3° |
| C03 | C04 | N05 | 99.5° | 107.1° |
| C04 | C03 | H031 | 110.4° | 110.3° |
| C04 | C03 | H032 | 110.4° | 110.3° |
| C03 | C04 | H041 | 111.9° | 109.9° |
| C03 | C04 | H042 | 111.9° | 109.9° |
| C02 | C06 | N05 | 107.2° | 103.2° |
| C06 | C02 | H021 | 103.2° | 110.8° |
| C02 | C06 | H062 | 110.0° | 110.7° |
| C02 | C06 | H061 | 110.0° | 110.7° |
| C04 | N05 | C06 | 106.8° | 105.8° |
| C04 | N05 | C07 | 127.0° | 111.0° |
| N05 | C04 | H041 | 111.9° | 109.9° |
| N05 | C04 | H042 | 111.9° | 109.9° |
| C06 | N05 | C07 | 123.0° | 111.0° |
| N05 | C06 | H062 | 110.1° | 110.7° |
| N05 | C06 | H061 | 110.1° | 110.6° |
| N05 | C07 | N08 | 119.5° | 120.8° |
| N05 | C07 | C15 | 123.5° | 120.9° |
| N08 | C07 | C15 | 117.0° | 118.3° |
| C07 | N08 | C09 | 122.1° | 121.0° |
| C07 | C15 | C14 | 135.6° | 135.1° |
| C07 | C15 | C11 | 117.5° | 118.7° |
| C15 | C14 | C13 | 106.5° | 106.8° |
| C14 | C15 | C11 | 106.7° | 106.2° |
| C15 | C14 | H141 | 126.8° | 126.6° |
| C14 | C13 | N12 | 109.2° | 109.8° |
| C14 | C13 | H131 | 125.4° | 125.1° |
| C13 | C14 | H141 | 126.8° | 126.6° |
| N08 | C09 | N10 | 125.7° | 122.7° |
| N08 | C09 | H091 | 117.1° | 118.7° |
| C15 | C11 | N12 | 109.1° | 107.2° |
| C15 | C11 | N10 | 122.1° | 118.6° |
| C13 | N12 | C11 | 108.4° | 110.0° |
| C13 | N12 | H121 | 125.8° | 125.0° |
| N12 | C13 | H131 | 125.4° | 125.1° |
| C09 | N10 | C11 | 115.4° | 120.7° |
| N10 | C09 | H091 | 117.1° | 118.6° |
| N12 | C11 | N10 | 128.8° | 134.3° |
| C11 | N12 | H121 | 125.8° | 125.0° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.4° | 110.4° |
| H041 | C04 | H042 | 109.5° | 110.1° |
| H062 | C06 | H061 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C19 | S20 | C16 | C01 | 178.5° | 180.0° |
| C19 | S20 | C16 | N17 | 8.2° | 0.2° |
| S20 | C19 | C18 | N17 | 0.7° | 0.1° |
| S20 | C19 | C18 | H181 | 179.2° | 179.7° |
| C16 | S20 | C19 | C18 | 5.1° | 0.2° |
| S20 | C16 | C01 | N17 | 169.3° | 179.8° |
| S20 | C16 | C01 | C02 | 94.2° | 90.3° |
| S20 | C16 | N17 | C18 | 8.5° | 0.2° |
| S20 | C16 | C01 | H012 | 143.8° | 149.7° |
| S20 | C16 | C01 | H011 | 27.9° | 29.8° |
| C16 | S20 | C19 | H191 | 174.9° | 179.9° |
| C19 | C18 | N17 | C16 | 5.3° | 0.1° |
| C19 | C18 | N17 | H181 | 180.0° | 179.8° |
| C16 | C01 | C02 | H012 | 122.0° | 120.0° |
| C16 | C01 | C02 | H011 | 122.0° | 120.0° |
| C01 | C16 | N17 | C18 | 180.0° | 180.0° |
| C16 | C01 | C02 | C03 | 58.8° | 71.4° |
| C16 | C01 | C02 | C06 | 70.0° | 175.0° |
| C16 | C01 | H012 | H011 | 113.3° | 119.9° |
| C16 | C01 | C02 | H021 | 175.2° | 51.9° |
| C02 | C01 | C16 | N17 | 96.6° | 90.0° |
| C01 | C02 | C03 | C06 | 134.7° | 118.4° |
| C01 | C02 | C03 | H021 | 114.7° | 123.1° |
| C01 | C02 | C03 | C04 | 111.5° | 140.3° |
| C01 | C02 | C06 | H021 | 115.6° | 123.1° |
| C01 | C02 | C06 | N05 | 129.2° | 155.8° |
| C02 | C01 | H012 | H011 | 113.3° | 120.0° |
| C01 | C02 | C03 | H031 | 129.0° | 100.8° |
| C01 | C02 | C03 | H032 | 7.9° | 21.4° |
| C01 | C02 | C06 | H062 | 9.5° | 37.3° |
| C01 | C02 | C06 | H061 | 111.2° | 85.8° |
| N17 | C16 | C01 | H012 | 25.5° | 30.0° |
| N17 | C16 | C01 | H011 | 141.4° | 150.0° |
| C16 | N17 | C18 | H181 | 174.7° | 179.9° |
| N17 | C18 | C19 | H191 | 179.3° | 180.0° |
| C02 | C03 | C04 | H031 | 119.4° | 118.9° |
| C02 | C03 | C04 | H032 | 119.4° | 118.9° |
| C03 | C02 | C06 | H021 | 113.5° | 118.6° |
| C02 | C03 | C04 | N05 | 34.6° | 1.2° |
| C03 | C02 | C06 | N05 | 1.8° | 37.4° |
| C03 | C02 | C01 | H012 | 179.2° | 168.5° |
| C03 | C02 | C01 | H011 | 63.3° | 48.6° |
| C02 | C03 | H031 | H032 | 121.7° | 122.1° |
| C02 | C03 | C04 | H041 | 152.9° | 120.6° |
| C02 | C03 | C04 | H042 | 83.8° | 118.1° |
| C03 | C02 | C06 | H062 | 121.4° | 81.0° |
| C03 | C02 | C06 | H061 | 117.9° | 155.8° |
| C04 | C03 | C02 | C06 | 23.2° | 22.0° |
| C03 | C04 | N05 | H041 | 118.3° | 119.4° |
| C03 | C04 | N05 | H042 | 118.3° | 119.3° |
| C03 | C04 | N05 | C06 | 33.5° | 25.3° |
| C03 | C04 | N05 | C07 | 166.6° | 145.9° |
| C04 | C03 | C02 | H021 | 133.8° | 96.5° |
| C04 | C03 | H031 | H032 | 121.7° | 122.2° |
| C03 | C04 | H041 | H042 | 124.6° | 121.2° |
| C02 | C06 | N05 | C04 | 21.4° | 39.2° |
| C02 | C06 | N05 | H062 | 119.6° | 118.5° |
| C02 | C06 | N05 | H061 | 119.7° | 118.4° |
| C02 | C06 | N05 | C07 | 177.7° | 159.7° |
| C06 | C02 | C01 | H012 | 52.1° | 55.0° |
| C06 | C02 | C01 | H011 | 168.0° | 65.0° |
| C06 | C02 | C03 | H031 | 96.2° | 140.9° |
| C06 | C02 | C03 | H032 | 142.6° | 96.9° |
| C02 | C06 | H062 | H061 | 121.1° | 123.1° |
| C04 | N05 | C06 | C07 | 160.9° | 120.5° |
| C04 | N05 | C07 | N08 | 169.5° | 120.1° |
| C04 | N05 | C07 | C15 | 8.8° | 60.1° |
| N05 | C04 | C03 | H031 | 84.9° | 117.7° |
| N05 | C04 | C03 | H032 | 154.0° | 120.1° |
| N05 | C04 | H041 | H042 | 124.7° | 121.2° |
| C04 | N05 | C06 | H062 | 98.3° | 79.3° |
| C04 | N05 | C06 | H061 | 141.0° | 157.6° |
| C06 | N05 | C07 | N08 | 12.6° | 2.7° |
| C06 | N05 | C07 | C15 | 165.7° | 177.5° |
| N05 | C06 | C02 | H021 | 115.3° | 81.2° |
| C06 | N05 | C04 | H041 | 151.8° | 144.7° |
| C06 | N05 | C04 | H042 | 84.9° | 94.0° |
| N05 | C06 | H062 | H061 | 121.1° | 123.0° |
| N05 | C07 | N08 | C15 | 178.4° | 179.8° |
| N05 | C07 | C15 | C14 | 6.2° | 0.0° |
| N05 | C07 | N08 | C09 | 178.3° | 180.0° |
| N05 | C07 | C15 | C11 | 178.9° | 179.8° |
| C07 | N05 | C04 | H041 | 48.3° | 94.8° |
| C07 | N05 | C04 | H042 | 75.0° | 26.5° |
| C07 | N05 | C06 | H062 | 62.6° | 41.3° |
| C07 | N05 | C06 | H061 | 58.1° | 81.8° |
| N08 | C07 | C15 | C14 | 175.5° | 179.8° |
| N08 | C07 | C15 | C11 | 0.6° | 0.0° |
| C07 | N08 | C09 | N10 | 2.5° | 0.4° |
| C07 | N08 | C09 | H091 | 177.5° | 179.9° |
| C07 | C15 | C14 | C11 | 175.3° | 179.9° |
| C07 | C15 | C14 | C13 | 177.0° | 179.9° |
| C15 | C07 | N08 | C09 | 0.1° | 0.2° |
| C07 | C15 | C11 | N12 | 179.9° | 180.0° |
| C07 | C15 | C11 | N10 | 0.9° | 0.1° |
| C07 | C15 | C14 | H141 | 3.0° | 0.2° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 0.9° | 0.1° |
| C14 | C15 | C11 | N12 | 3.9° | 0.1° |
| C14 | C15 | C11 | N10 | 175.4° | 180.0° |
| C15 | C14 | C13 | H131 | 179.1° | 179.9° |
| C13 | C14 | C15 | C11 | 1.7° | 0.0° |
| C14 | C13 | N12 | H131 | 180.0° | 179.9° |
| C14 | C13 | N12 | C11 | 3.4° | 0.2° |
| C14 | C13 | N12 | H121 | 176.6° | 180.0° |
| N08 | C09 | N10 | H091 | 180.0° | 179.7° |
| N08 | C09 | N10 | C11 | 3.8° | 0.3° |
| C15 | C11 | N12 | C13 | 4.4° | 0.2° |
| C15 | C11 | N10 | C09 | 2.9° | 0.1° |
| C15 | C11 | N12 | N10 | 179.2° | 179.9° |
| C15 | C11 | N12 | H121 | 175.5° | 180.0° |
| C11 | C15 | C14 | H141 | 178.3° | 179.9° |
| C13 | N12 | C11 | H121 | 180.0° | 179.8° |
| C13 | N12 | C11 | N10 | 174.7° | 179.9° |
| N12 | C13 | C14 | H141 | 179.1° | 179.8° |
| C09 | N10 | C11 | N12 | 178.0° | 179.8° |
| C11 | N12 | C13 | H131 | 176.7° | 179.8° |
| N10 | C11 | N12 | H121 | 5.3° | 0.1° |
| C11 | N10 | C09 | H091 | 176.2° | 180.0° |
| H121 | N12 | C13 | H131 | 3.3° | 0.0° |
| H131 | C13 | C14 | H141 | 0.9° | 0.2° |
| H012 | C01 | C02 | H021 | 62.8° | 68.2° |
| H011 | C01 | C02 | H021 | 53.2° | 171.9° |
| H021 | C02 | C03 | H031 | 14.4° | 22.4° |
| H021 | C02 | C03 | H032 | 106.8° | 144.6° |
| H021 | C02 | C06 | H062 | 125.1° | 160.4° |
| H021 | C02 | C06 | H061 | 4.4° | 37.2° |
| H031 | C03 | C04 | H041 | 33.5° | 1.7° |
| H031 | C03 | C04 | H042 | 156.8° | 123.0° |
| H032 | C03 | C04 | H041 | 87.7° | 120.6° |
| H032 | C03 | C04 | H042 | 35.6° | 0.8° |
| H181 | C18 | C19 | H191 | 0.8° | 0.1° |
