WUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | N09 | sing | 1.36Å | 1.41Å | |
| C10 | C15 | doub | 1.40Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| N09 | C08 | doub | 1.30Å | 1.35Å | |
| O03 | C02 | doub | 1.21Å | 1.29Å | |
| C15 | N16 | sing | 1.40Å | 1.42Å | |
| C08 | C17 | sing | 1.51Å | 1.52Å | |
| C08 | C07 | sing | 1.46Å | 1.48Å | |
| C17 | N16 | sing | 1.47Å | 1.44Å | |
| C17 | C04 | sing | 1.53Å | 1.51Å | |
| C07 | C06 | doub | 1.33Å | 1.36Å | |
| C02 | C04 | sing | 1.51Å | 1.50Å | |
| C02 | O01 | sing | 1.34Å | 1.29Å | |
| C06 | C05 | sing | 1.50Å | 1.50Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 119.6° | 120.4° |
| C12 | C11 | C10 | 120.0° | 120.1° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | H121 | 120.2° | 119.8° |
| C12 | C13 | C14 | 120.4° | 120.2° |
| C13 | C12 | H121 | 120.2° | 119.8° |
| C12 | C13 | H131 | 119.8° | 119.9° |
| C11 | C10 | N09 | 120.0° | 118.8° |
| C11 | C10 | C15 | 120.2° | 119.1° |
| C10 | C11 | H111 | 120.0° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C14 | C13 | H131 | 119.8° | 119.9° |
| C13 | C14 | H141 | 120.2° | 119.9° |
| N09 | C10 | C15 | 119.8° | 122.1° |
| C10 | N09 | C08 | 119.9° | 122.6° |
| C10 | C15 | C14 | 120.2° | 120.0° |
| C10 | C15 | N16 | 121.0° | 120.5° |
| C14 | C15 | N16 | 118.8° | 119.4° |
| C15 | C14 | H141 | 120.1° | 120.0° |
| N09 | C08 | C17 | 120.7° | 119.6° |
| N09 | C08 | C07 | 118.6° | 122.1° |
| O03 | C02 | C04 | 110.1° | 119.9° |
| O03 | C02 | O01 | 138.0° | 120.0° |
| C15 | N16 | C17 | 117.6° | 117.2° |
| C15 | N16 | H161 | 107.4° | 121.4° |
| C17 | C08 | C07 | 120.6° | 118.2° |
| C08 | C17 | N16 | 109.9° | 117.2° |
| C08 | C17 | C04 | 115.0° | 105.7° |
| C08 | C17 | H171 | 106.8° | 108.3° |
| C08 | C07 | C06 | 119.0° | 119.7° |
| C08 | C07 | H071 | 120.5° | 120.2° |
| N16 | C17 | C04 | 110.3° | 108.7° |
| C17 | N16 | H161 | 107.4° | 121.4° |
| N16 | C17 | H171 | 107.7° | 108.3° |
| C17 | C04 | C02 | 107.7° | 109.5° |
| C17 | C04 | C05 | 112.1° | 109.1° |
| C17 | C04 | H041 | 108.8° | 109.5° |
| C04 | C17 | H171 | 106.8° | 108.5° |
| C07 | C06 | C05 | 122.0° | 123.2° |
| C07 | C06 | H061 | 119.0° | 118.4° |
| C06 | C07 | H071 | 120.5° | 120.1° |
| C04 | C02 | O01 | 111.9° | 120.0° |
| C02 | C04 | C05 | 110.5° | 109.6° |
| C02 | C04 | H041 | 108.9° | 109.5° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C06 | C05 | C04 | 119.7° | 111.6° |
| C06 | C05 | H052 | 106.8° | 109.0° |
| C06 | C05 | H051 | 106.9° | 109.0° |
| C05 | C06 | H061 | 119.0° | 118.4° |
| C05 | C04 | H041 | 108.7° | 109.5° |
| C04 | C05 | H052 | 106.8° | 109.0° |
| C04 | C05 | H051 | 106.9° | 109.0° |
| H052 | C05 | H051 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.6° |
| C12 | C11 | C10 | N09 | 178.1° | 178.8° |
| C12 | C11 | C10 | C15 | 0.4° | 1.0° |
| C11 | C12 | C13 | H131 | 179.2° | 179.5° |
| C13 | C12 | C11 | C10 | 0.4° | 0.1° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C11 | H111 | 179.6° | 180.0° |
| C12 | C13 | C14 | H141 | 179.5° | 180.0° |
| C11 | C10 | N09 | C15 | 177.7° | 179.8° |
| C11 | C10 | C15 | C14 | 0.8° | 1.6° |
| C11 | C10 | N09 | C08 | 169.9° | 177.8° |
| C11 | C10 | C15 | N16 | 179.6° | 177.4° |
| C10 | C11 | C12 | H121 | 179.6° | 179.9° |
| C13 | C14 | C15 | C10 | 0.3° | 1.1° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 180.0° | 177.8° |
| C14 | C13 | C12 | H121 | 179.2° | 179.4° |
| N09 | C10 | C15 | C14 | 178.4° | 178.2° |
| N09 | C10 | C15 | N16 | 1.9° | 2.8° |
| C10 | N09 | C08 | C17 | 4.2° | 4.2° |
| C10 | N09 | C08 | C07 | 179.5° | 173.3° |
| N09 | C10 | C11 | H111 | 1.9° | 1.2° |
| C10 | C15 | C14 | N16 | 179.7° | 178.9° |
| C15 | C10 | N09 | C08 | 12.4° | 2.4° |
| C10 | C15 | N16 | C17 | 25.4° | 3.4° |
| C15 | C10 | C11 | H111 | 179.6° | 179.0° |
| C10 | C15 | C14 | H141 | 179.7° | 178.9° |
| C10 | C15 | N16 | H161 | 146.6° | 176.7° |
| C14 | C15 | N16 | C17 | 154.2° | 175.6° |
| C15 | C14 | C13 | H131 | 179.5° | 179.9° |
| C14 | C15 | N16 | H161 | 33.1° | 4.4° |
| N09 | C08 | C17 | C07 | 176.2° | 177.6° |
| N09 | C08 | C17 | N16 | 28.6° | 10.0° |
| N09 | C08 | C17 | C04 | 153.7° | 131.2° |
| N09 | C08 | C07 | C06 | 174.2° | 162.1° |
| N09 | C08 | C07 | H071 | 5.8° | 17.9° |
| N09 | C08 | C17 | H171 | 88.0° | 112.7° |
| O03 | C02 | C04 | C17 | 18.6° | 84.1° |
| O03 | C02 | C04 | O01 | 179.3° | 179.9° |
| O03 | C02 | C04 | C05 | 104.1° | 35.6° |
| O03 | C02 | O01 | H1 | 0.0° | 0.1° |
| O03 | C02 | C04 | H041 | 136.5° | 155.8° |
| C15 | N16 | C17 | C08 | 38.1° | 9.3° |
| C15 | N16 | C17 | H161 | 121.2° | 180.0° |
| C15 | N16 | C17 | C04 | 165.9° | 128.9° |
| N16 | C15 | C14 | H141 | 0.0° | 2.2° |
| C15 | N16 | C17 | H171 | 77.9° | 113.4° |
| C08 | C17 | N16 | C04 | 127.8° | 119.6° |
| C08 | C17 | N16 | H171 | 116.0° | 122.7° |
| C08 | C17 | C04 | H171 | 118.3° | 115.9° |
| C17 | C08 | C07 | C06 | 9.5° | 15.4° |
| C08 | C17 | C04 | C02 | 160.8° | 176.6° |
| C08 | C17 | C04 | C05 | 39.0° | 63.5° |
| C08 | C17 | C04 | H041 | 81.3° | 56.4° |
| C17 | C08 | C07 | H071 | 170.5° | 164.5° |
| C08 | C17 | N16 | H161 | 159.3° | 170.7° |
| C07 | C08 | C17 | N16 | 155.2° | 167.6° |
| C07 | C08 | C17 | C04 | 30.1° | 46.4° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.6° |
| C08 | C07 | C06 | H061 | 180.0° | 179.4° |
| C07 | C08 | C17 | H171 | 88.2° | 69.7° |
| N16 | C17 | C04 | H171 | 116.8° | 117.5° |
| N16 | C17 | C04 | C02 | 74.3° | 50.0° |
| N16 | C17 | C04 | C05 | 164.0° | 170.0° |
| N16 | C17 | C04 | H041 | 43.7° | 70.1° |
| C17 | C04 | C02 | C05 | 122.7° | 119.7° |
| C17 | C04 | C02 | H041 | 117.9° | 120.2° |
| C17 | C04 | C02 | O01 | 162.1° | 96.0° |
| C17 | C04 | C05 | C06 | 31.4° | 51.7° |
| C17 | C04 | C05 | H041 | 120.4° | 119.9° |
| C17 | C04 | C05 | H052 | 152.9° | 68.8° |
| C17 | C04 | C05 | H051 | 90.0° | 172.2° |
| C04 | C17 | N16 | H161 | 73.0° | 51.1° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 12.0° | 19.5° |
| C07 | C06 | C05 | H052 | 133.4° | 100.9° |
| C07 | C06 | C05 | H051 | 109.4° | 140.1° |
| C02 | C04 | C05 | C06 | 151.6° | 171.6° |
| C02 | C04 | C05 | H041 | 119.5° | 120.2° |
| C04 | C02 | O01 | H1 | 179.0° | 180.0° |
| C02 | C04 | C05 | H052 | 87.0° | 51.1° |
| C02 | C04 | C05 | H051 | 30.1° | 67.9° |
| C02 | C04 | C17 | H171 | 42.5° | 67.5° |
| O01 | C02 | C04 | C05 | 75.2° | 144.3° |
| O01 | C02 | C04 | H041 | 44.2° | 24.1° |
| C06 | C05 | C04 | H052 | 121.4° | 120.5° |
| C06 | C05 | C04 | H051 | 121.5° | 120.5° |
| C06 | C05 | C04 | H041 | 88.9° | 68.2° |
| C06 | C05 | H052 | H051 | 115.4° | 119.0° |
| C05 | C06 | C07 | H071 | 180.0° | 179.3° |
| C04 | C05 | H052 | H051 | 115.4° | 119.0° |
| C04 | C05 | C06 | H061 | 168.0° | 160.5° |
| C05 | C04 | C17 | H171 | 79.2° | 52.5° |
| H041 | C04 | C05 | H052 | 32.5° | 171.3° |
| H041 | C04 | C05 | H051 | 149.6° | 52.3° |
| H041 | C04 | C17 | H171 | 160.5° | 172.4° |
| H052 | C05 | C06 | H061 | 46.6° | 79.0° |
| H051 | C05 | C06 | H061 | 70.6° | 40.0° |
| H061 | C06 | C07 | H071 | 0.0° | 0.6° |
| H111 | C11 | C12 | H121 | 0.4° | 0.1° |
| H121 | C12 | C13 | H131 | 0.8° | 0.6° |
| H131 | C13 | C14 | H141 | 0.5° | 0.1° |
| H161 | N16 | C17 | H171 | 43.3° | 66.6° |
