WD7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | S15 | doub | 1.42Å | 1.46Å | |
| C16 | S15 | sing | 1.81Å | 1.83Å | |
| S15 | O17 | doub | 1.42Å | 1.46Å | |
| S15 | N14 | sing | 1.66Å | 1.71Å | |
| N14 | C13 | sing | 1.35Å | 1.47Å | |
| O19 | C13 | doub | 1.22Å | 1.17Å | |
| C13 | N12 | sing | 1.35Å | 1.45Å | |
| N12 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| N07 | C08 | doub | 1.31Å | 1.36Å | Aromatic |
| N07 | C06 | sing | 1.34Å | 1.38Å | Aromatic |
| C08 | N09 | sing | 1.35Å | 1.28Å | Aromatic |
| C05 | N04 | sing | 1.47Å | 1.46Å | |
| C06 | N04 | sing | 1.39Å | 1.12Å | |
| C06 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| N04 | C03 | sing | 1.35Å | 1.53Å | |
| N09 | C20 | sing | 1.38Å | 1.30Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.48Å | |
| C20 | C21 | sing | 1.41Å | 1.51Å | |
| C03 | O23 | doub | 1.22Å | 1.20Å | |
| C03 | N02 | sing | 1.34Å | 1.15Å | |
| C21 | N02 | sing | 1.35Å | 1.36Å | |
| C21 | S22 | doub | 1.71Å | 1.62Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | S15 | C16 | 113.8° | 110.5° |
| O18 | S15 | O17 | 103.7° | 121.0° |
| O18 | S15 | N14 | 114.1° | 104.3° |
| C16 | S15 | O17 | 111.2° | 110.6° |
| C16 | S15 | N14 | 108.3° | 104.4° |
| S15 | C16 | H162 | 109.5° | 109.5° |
| S15 | C16 | H161 | 109.5° | 109.5° |
| S15 | C16 | H163 | 109.5° | 109.5° |
| O17 | S15 | N14 | 105.4° | 104.3° |
| S15 | N14 | C13 | 113.6° | 119.9° |
| S15 | N14 | H141 | 123.2° | 120.0° |
| N14 | C13 | O19 | 120.8° | 120.1° |
| N14 | C13 | N12 | 125.6° | 120.0° |
| C13 | N14 | H141 | 123.2° | 120.0° |
| O19 | C13 | N12 | 113.6° | 120.0° |
| C13 | N12 | C11 | 113.0° | 120.0° |
| C13 | N12 | H121 | 123.5° | 120.0° |
| N12 | C11 | C10 | 106.7° | 109.5° |
| N12 | C11 | H111 | 110.1° | 109.5° |
| N12 | C11 | H112 | 110.1° | 109.5° |
| C11 | N12 | H121 | 123.5° | 120.0° |
| C11 | C10 | N09 | 117.0° | 109.5° |
| C11 | C10 | H102 | 107.6° | 109.5° |
| C11 | C10 | H101 | 107.6° | 109.5° |
| C10 | C11 | H111 | 110.2° | 109.5° |
| C10 | C11 | H112 | 110.2° | 109.4° |
| C08 | N07 | C06 | 107.8° | 109.8° |
| N07 | C08 | N09 | 106.3° | 109.6° |
| N07 | C08 | H081 | 126.8° | 125.2° |
| N07 | C06 | N04 | 134.1° | 133.9° |
| N07 | C06 | C20 | 105.4° | 107.2° |
| C08 | N09 | C20 | 114.3° | 107.0° |
| C08 | N09 | C10 | 121.5° | 126.5° |
| N09 | C08 | H081 | 126.8° | 125.2° |
| C05 | N04 | C06 | 119.2° | 120.0° |
| C05 | N04 | C03 | 117.8° | 120.0° |
| N04 | C05 | H052 | 109.5° | 109.5° |
| N04 | C05 | H053 | 109.5° | 109.4° |
| N04 | C05 | H051 | 109.5° | 109.4° |
| N04 | C06 | C20 | 120.5° | 118.9° |
| C06 | N04 | C03 | 122.9° | 120.0° |
| C06 | C20 | N09 | 106.1° | 106.3° |
| C06 | C20 | C21 | 116.9° | 119.2° |
| N04 | C03 | O23 | 116.1° | 119.2° |
| N04 | C03 | N02 | 122.8° | 121.7° |
| C20 | N09 | C10 | 124.0° | 126.5° |
| N09 | C20 | C21 | 137.0° | 134.6° |
| N09 | C10 | H102 | 107.6° | 109.4° |
| N09 | C10 | H101 | 107.5° | 109.5° |
| C20 | C21 | N02 | 117.4° | 119.2° |
| C20 | C21 | S22 | 120.2° | 120.4° |
| O23 | C03 | N02 | 121.1° | 119.1° |
| C03 | N02 | C21 | 119.5° | 121.0° |
| C03 | N02 | C01 | 120.8° | 119.5° |
| N02 | C21 | S22 | 122.4° | 120.4° |
| C21 | N02 | C01 | 119.7° | 119.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H052 | C05 | H053 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.4° | 109.5° |
| H053 | C05 | H051 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.4° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H162 | C16 | H161 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | S15 | C16 | O17 | 116.7° | 136.8° |
| O18 | S15 | C16 | N14 | 128.0° | 111.6° |
| O18 | S15 | O17 | N14 | 120.2° | 116.7° |
| O18 | S15 | N14 | C13 | 124.3° | 178.9° |
| O18 | S15 | C16 | H162 | 180.0° | 68.4° |
| O18 | S15 | C16 | H161 | 60.0° | 171.7° |
| O18 | S15 | C16 | H163 | 60.0° | 51.6° |
| O18 | S15 | N14 | H141 | 55.6° | 1.1° |
| C16 | S15 | O17 | N14 | 117.1° | 111.8° |
| C16 | S15 | N14 | C13 | 107.8° | 65.0° |
| S15 | C16 | H162 | H161 | 120.0° | 120.0° |
| S15 | C16 | H162 | H163 | 120.0° | 120.1° |
| S15 | C16 | H161 | H163 | 120.0° | 120.1° |
| C16 | S15 | N14 | H141 | 72.2° | 115.0° |
| O17 | S15 | N14 | C13 | 11.3° | 51.1° |
| O17 | S15 | C16 | H162 | 63.3° | 68.4° |
| O17 | S15 | C16 | H161 | 176.7° | 51.6° |
| O17 | S15 | C16 | H163 | 56.7° | 171.6° |
| O17 | S15 | N14 | H141 | 168.7° | 128.9° |
| S15 | N14 | C13 | H141 | 180.0° | 180.0° |
| S15 | N14 | C13 | O19 | 1.2° | 0.0° |
| S15 | N14 | C13 | N12 | 179.9° | 180.0° |
| N14 | S15 | C16 | H162 | 52.0° | 180.0° |
| N14 | S15 | C16 | H161 | 68.0° | 60.1° |
| N14 | S15 | C16 | H163 | 172.1° | 60.0° |
| N14 | C13 | O19 | N12 | 179.1° | 180.0° |
| N14 | C13 | N12 | C11 | 179.7° | 180.0° |
| N14 | C13 | N12 | H121 | 0.3° | 0.1° |
| O19 | C13 | N12 | C11 | 0.7° | 0.0° |
| O19 | C13 | N12 | H121 | 179.3° | 180.0° |
| O19 | C13 | N14 | H141 | 178.8° | 180.0° |
| C13 | N12 | C11 | H121 | 180.0° | 179.9° |
| C13 | N12 | C11 | C10 | 129.7° | 180.0° |
| C13 | N12 | C11 | H111 | 10.1° | 60.0° |
| C13 | N12 | C11 | H112 | 110.7° | 60.0° |
| N12 | C13 | N14 | H141 | 0.1° | 0.1° |
| N12 | C11 | C10 | H111 | 119.6° | 120.0° |
| N12 | C11 | C10 | H112 | 119.5° | 120.0° |
| N12 | C11 | C10 | N09 | 83.3° | 180.0° |
| N12 | C11 | C10 | H102 | 155.6° | 60.0° |
| N12 | C11 | C10 | H101 | 37.7° | 60.0° |
| N12 | C11 | H111 | H112 | 121.2° | 120.0° |
| C11 | C10 | N09 | C08 | 89.2° | 95.0° |
| C11 | C10 | N09 | C20 | 95.8° | 85.3° |
| C11 | C10 | N09 | H102 | 121.1° | 120.0° |
| C11 | C10 | N09 | H101 | 121.1° | 120.1° |
| C11 | C10 | H102 | H101 | 116.6° | 120.0° |
| C10 | C11 | H111 | H112 | 121.3° | 119.9° |
| C10 | C11 | N12 | H121 | 50.3° | 0.0° |
| N07 | C08 | N09 | H081 | 180.0° | 179.6° |
| C08 | N07 | C06 | N04 | 179.9° | 180.0° |
| C08 | N07 | C06 | C20 | 0.6° | 0.0° |
| N07 | C08 | N09 | C20 | 1.5° | 0.3° |
| N07 | C08 | N09 | C10 | 176.9° | 180.0° |
| C06 | N07 | C08 | N09 | 0.5° | 0.2° |
| N07 | C06 | N04 | C05 | 0.4° | 0.0° |
| N07 | C06 | N04 | C20 | 179.4° | 180.0° |
| N07 | C06 | N04 | C03 | 179.5° | 180.0° |
| N07 | C06 | C20 | N09 | 1.4° | 0.2° |
| N07 | C06 | C20 | C21 | 180.0° | 180.0° |
| C06 | N07 | C08 | H081 | 179.5° | 179.8° |
| C08 | N09 | C20 | C06 | 1.9° | 0.3° |
| C08 | N09 | C20 | C10 | 175.3° | 179.7° |
| C08 | N09 | C20 | C21 | 179.9° | 179.9° |
| C08 | N09 | C10 | H102 | 149.6° | 145.0° |
| C08 | N09 | C10 | H101 | 31.9° | 25.1° |
| C05 | N04 | C06 | C03 | 179.1° | 180.0° |
| C05 | N04 | C06 | C20 | 179.0° | 180.0° |
| C05 | N04 | C03 | O23 | 0.6° | 0.0° |
| C05 | N04 | C03 | N02 | 179.2° | 180.0° |
| N04 | C05 | H052 | H053 | 120.0° | 120.0° |
| N04 | C05 | H052 | H051 | 120.0° | 120.0° |
| N04 | C05 | H053 | H051 | 120.0° | 119.9° |
| N04 | C06 | C20 | N09 | 179.0° | 179.8° |
| N04 | C06 | C20 | C21 | 0.4° | 0.0° |
| C06 | N04 | C03 | O23 | 179.6° | 180.0° |
| C06 | N04 | C03 | N02 | 0.1° | 0.0° |
| C06 | N04 | C05 | H052 | 180.0° | 90.0° |
| C06 | N04 | C05 | H053 | 60.0° | 150.0° |
| C06 | N04 | C05 | H051 | 60.0° | 30.0° |
| C20 | C06 | N04 | C03 | 0.1° | 0.1° |
| C06 | C20 | N09 | C21 | 178.2° | 179.8° |
| C06 | C20 | N09 | C10 | 177.1° | 180.0° |
| C06 | C20 | C21 | N02 | 0.6° | 0.0° |
| C06 | C20 | C21 | S22 | 179.0° | 180.0° |
| N04 | C03 | O23 | N02 | 179.7° | 179.9° |
| N04 | C03 | N02 | C21 | 0.1° | 0.0° |
| N04 | C03 | N02 | C01 | 179.9° | 179.9° |
| C03 | N04 | C05 | H052 | 0.9° | 90.0° |
| C03 | N04 | C05 | H053 | 119.1° | 30.0° |
| C03 | N04 | C05 | H051 | 120.9° | 149.9° |
| N09 | C20 | C21 | N02 | 178.7° | 179.7° |
| N09 | C20 | C21 | S22 | 0.9° | 0.2° |
| C20 | N09 | C08 | H081 | 178.5° | 180.0° |
| C20 | N09 | C10 | H102 | 25.3° | 34.7° |
| C20 | N09 | C10 | H101 | 143.1° | 154.6° |
| C10 | N09 | C20 | C21 | 4.7° | 0.2° |
| C10 | N09 | C08 | H081 | 3.1° | 0.3° |
| N09 | C10 | H102 | H101 | 116.6° | 119.9° |
| N09 | C10 | C11 | H111 | 36.2° | 59.9° |
| N09 | C10 | C11 | H112 | 157.1° | 60.0° |
| C20 | C21 | N02 | C03 | 0.5° | 0.0° |
| C20 | C21 | N02 | S22 | 179.6° | 180.0° |
| C20 | C21 | N02 | C01 | 179.8° | 179.9° |
| O23 | C03 | N02 | C21 | 179.8° | 180.0° |
| O23 | C03 | N02 | C01 | 0.4° | 0.0° |
| C03 | N02 | C21 | C01 | 179.8° | 180.0° |
| C03 | N02 | C21 | S22 | 179.1° | 180.0° |
| C03 | N02 | C01 | H013 | 180.0° | 90.0° |
| C03 | N02 | C01 | H012 | 60.0° | 30.0° |
| C03 | N02 | C01 | H011 | 60.0° | 150.0° |
| C21 | N02 | C01 | H013 | 0.2° | 90.1° |
| C21 | N02 | C01 | H012 | 120.2° | 150.0° |
| C21 | N02 | C01 | H011 | 119.8° | 29.9° |
| S22 | C21 | N02 | C01 | 0.6° | 0.0° |
| N02 | C01 | H013 | H012 | 120.0° | 119.9° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H052 | C05 | H053 | H051 | 119.9° | 120.1° |
| H102 | C10 | C11 | H111 | 84.9° | 60.0° |
| H102 | C10 | C11 | H112 | 36.0° | 180.0° |
| H101 | C10 | C11 | H111 | 157.3° | 180.0° |
| H101 | C10 | C11 | H112 | 81.8° | 60.1° |
| H111 | C11 | N12 | H121 | 169.9° | 120.0° |
| H112 | C11 | N12 | H121 | 69.3° | 120.1° |
| H162 | C16 | H161 | H163 | 120.0° | 119.9° |
