WUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| N11 | C02 | doub | 1.31Å | 1.33Å | Aromatic |
| N11 | C10 | sing | 1.34Å | 1.36Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.32Å | Aromatic |
| C10 | C08 | sing | 1.51Å | 1.53Å | |
| C10 | C04 | doub | 1.35Å | 1.37Å | Aromatic |
| N03 | C04 | sing | 1.36Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.51Å | 1.55Å | |
| C07 | N09 | sing | 1.47Å | 1.46Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N03 | H4 | sing | 0.97Å | 1.00Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| N09 | H12 | sing | 1.01Å | 1.00Å | |
| N09 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N11 | 125.2° | 125.6° |
| C01 | C02 | N03 | 125.2° | 125.6° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | N11 | C10 | 108.7° | 109.2° |
| N11 | C02 | N03 | 109.6° | 108.7° |
| N11 | C10 | C08 | 130.6° | 128.0° |
| N11 | C10 | C04 | 106.2° | 108.0° |
| C02 | N03 | C04 | 107.7° | 107.0° |
| C02 | N03 | H4 | 126.1° | 126.5° |
| C08 | C10 | C04 | 123.2° | 124.0° |
| C10 | C08 | C07 | 116.3° | 108.4° |
| C10 | C08 | H10 | 107.7° | 109.7° |
| C10 | C08 | H11 | 107.7° | 109.7° |
| C10 | C04 | N03 | 107.8° | 107.1° |
| C10 | C04 | C05 | 121.8° | 124.5° |
| N03 | C04 | C05 | 130.4° | 128.4° |
| C04 | N03 | H4 | 126.1° | 126.4° |
| C08 | C07 | N09 | 108.1° | 109.5° |
| C08 | C07 | C06 | 115.8° | 109.5° |
| C08 | C07 | H9 | 108.1° | 109.4° |
| C07 | C08 | H10 | 107.7° | 109.7° |
| C07 | C08 | H11 | 107.8° | 109.6° |
| C04 | C05 | C06 | 112.2° | 108.4° |
| C04 | C05 | H5 | 108.8° | 109.7° |
| C04 | C05 | H6 | 108.8° | 109.7° |
| N09 | C07 | C06 | 107.7° | 109.5° |
| N09 | C07 | H9 | 109.0° | 109.5° |
| C07 | N09 | H12 | 109.5° | 111.0° |
| C07 | N09 | H13 | 109.4° | 111.1° |
| C07 | C06 | C05 | 114.5° | 109.5° |
| C07 | C06 | H7 | 108.2° | 109.5° |
| C07 | C06 | H8 | 108.2° | 109.5° |
| C06 | C07 | H9 | 108.0° | 109.5° |
| C06 | C05 | H5 | 108.8° | 109.6° |
| C06 | C05 | H6 | 108.8° | 109.7° |
| C05 | C06 | H7 | 108.2° | 109.5° |
| C05 | C06 | H8 | 108.2° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.7° |
| H7 | C06 | H8 | 109.4° | 109.5° |
| H10 | C08 | H11 | 109.4° | 109.7° |
| H12 | N09 | H13 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N11 | N03 | 178.9° | 179.9° |
| C01 | C02 | N11 | C10 | 178.9° | 179.8° |
| C01 | C02 | N03 | C04 | 179.1° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | N03 | H4 | 0.9° | 0.0° |
| C02 | N11 | C10 | C08 | 179.7° | 180.0° |
| C02 | N11 | C10 | C04 | 0.3° | 0.3° |
| N11 | C02 | N03 | C04 | 0.1° | 0.1° |
| N11 | C02 | C01 | H1 | 0.0° | 90.0° |
| N11 | C02 | C01 | H2 | 120.0° | 30.0° |
| N11 | C02 | C01 | H3 | 120.0° | 150.0° |
| N11 | C02 | N03 | H4 | 179.9° | 180.0° |
| C10 | N11 | C02 | N03 | 0.1° | 0.2° |
| N11 | C10 | C08 | C04 | 179.4° | 179.7° |
| N11 | C10 | C04 | N03 | 0.3° | 0.2° |
| N11 | C10 | C08 | C07 | 177.3° | 163.0° |
| N11 | C10 | C04 | C05 | 179.9° | 179.9° |
| N11 | C10 | C08 | H10 | 56.2° | 77.3° |
| N11 | C10 | C08 | H11 | 61.7° | 43.3° |
| C02 | N03 | C04 | C10 | 0.3° | 0.1° |
| C02 | N03 | C04 | H4 | 180.0° | 179.9° |
| C02 | N03 | C04 | C05 | 179.8° | 180.0° |
| N03 | C02 | C01 | H1 | 178.8° | 89.9° |
| N03 | C02 | C01 | H2 | 61.2° | 150.0° |
| N03 | C02 | C01 | H3 | 58.8° | 30.1° |
| C08 | C10 | C04 | N03 | 179.9° | 179.9° |
| C10 | C08 | C07 | H10 | 121.0° | 119.8° |
| C10 | C08 | C07 | H11 | 121.0° | 119.7° |
| C08 | C10 | C04 | C05 | 0.6° | 0.2° |
| C10 | C08 | C07 | N09 | 140.3° | 170.0° |
| C10 | C08 | C07 | C06 | 19.5° | 50.0° |
| C10 | C08 | C07 | H9 | 101.8° | 70.0° |
| C10 | C08 | H10 | H11 | 116.8° | 120.6° |
| C10 | C04 | N03 | C05 | 179.5° | 179.9° |
| C04 | C10 | C08 | C07 | 2.2° | 16.7° |
| C10 | C04 | C05 | C06 | 24.1° | 16.4° |
| C10 | C04 | N03 | H4 | 179.7° | 179.9° |
| C10 | C04 | C05 | H5 | 96.3° | 103.3° |
| C10 | C04 | C05 | H6 | 144.5° | 136.1° |
| C04 | C10 | C08 | H10 | 123.2° | 103.1° |
| C04 | C10 | C08 | H11 | 118.9° | 136.4° |
| N03 | C04 | C05 | C06 | 156.4° | 163.5° |
| N03 | C04 | C05 | H5 | 83.2° | 76.8° |
| N03 | C04 | C05 | H6 | 36.0° | 43.8° |
| C08 | C07 | N09 | C06 | 125.8° | 120.1° |
| C08 | C07 | N09 | H9 | 117.3° | 119.9° |
| C08 | C07 | C06 | H9 | 121.3° | 120.0° |
| C08 | C07 | C06 | C05 | 43.6° | 70.0° |
| C08 | C07 | C06 | H7 | 77.2° | 170.0° |
| C08 | C07 | C06 | H8 | 164.3° | 49.9° |
| C07 | C08 | H10 | H11 | 116.9° | 120.5° |
| C08 | C07 | N09 | H12 | 180.0° | 59.9° |
| C08 | C07 | N09 | H13 | 60.0° | 176.1° |
| C04 | C05 | C06 | C07 | 44.8° | 49.6° |
| C04 | C05 | C06 | H5 | 120.4° | 119.7° |
| C04 | C05 | C06 | H6 | 120.4° | 119.8° |
| C05 | C04 | N03 | H4 | 0.2° | 0.0° |
| C04 | C05 | H5 | H6 | 118.8° | 120.6° |
| C04 | C05 | C06 | H7 | 76.0° | 169.6° |
| C04 | C05 | C06 | H8 | 165.5° | 70.4° |
| N09 | C07 | C06 | H9 | 117.6° | 120.0° |
| N09 | C07 | C06 | C05 | 164.7° | 170.0° |
| N09 | C07 | C06 | H7 | 43.9° | 50.0° |
| N09 | C07 | C06 | H8 | 74.6° | 70.1° |
| N09 | C07 | C08 | H10 | 19.4° | 50.3° |
| N09 | C07 | C08 | H11 | 98.6° | 70.2° |
| C07 | N09 | H12 | H13 | 120.0° | 124.0° |
| C07 | C06 | C05 | H7 | 120.8° | 120.0° |
| C07 | C06 | C05 | H8 | 120.8° | 120.0° |
| C07 | C06 | C05 | H5 | 75.6° | 70.1° |
| C07 | C06 | C05 | H6 | 165.2° | 169.4° |
| C07 | C06 | H7 | H8 | 117.7° | 120.0° |
| C06 | C07 | C08 | H10 | 101.5° | 69.8° |
| C06 | C07 | C08 | H11 | 140.5° | 169.7° |
| C06 | C07 | N09 | H12 | 54.2° | 180.0° |
| C06 | C07 | N09 | H13 | 65.8° | 56.1° |
| C06 | C05 | H5 | H6 | 118.7° | 120.5° |
| C05 | C06 | H7 | H8 | 117.7° | 120.0° |
| C05 | C06 | C07 | H9 | 77.8° | 50.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C05 | C06 | H7 | 163.6° | 49.9° |
| H5 | C05 | C06 | H8 | 45.1° | 170.0° |
| H6 | C05 | C06 | H7 | 44.4° | 70.6° |
| H6 | C05 | C06 | H8 | 74.1° | 49.4° |
| H7 | C06 | C07 | H9 | 161.5° | 70.0° |
| H8 | C06 | C07 | H9 | 43.0° | 169.9° |
| H9 | C07 | C08 | H10 | 137.2° | 170.2° |
| H9 | C07 | C08 | H11 | 19.2° | 49.7° |
| H9 | C07 | N09 | H12 | 62.7° | 60.0° |
| H9 | C07 | N09 | H13 | 177.3° | 64.0° |






