WQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.35Å | 1.44Å | Aromatic |
| C02 | N03 | sing | 1.34Å | 1.52Å | Aromatic |
| N03 | C04 | doub | 1.29Å | 1.42Å | Aromatic |
| C01 | S05 | sing | 1.71Å | 1.60Å | Aromatic |
| C04 | S05 | sing | 1.71Å | 1.55Å | Aromatic |
| C04 | C06 | sing | 1.51Å | 1.52Å | |
| C06 | S07 | sing | 1.81Å | 1.85Å | |
| S07 | C08 | sing | 1.76Å | 1.73Å | |
| C02 | C09 | sing | 1.47Å | 1.48Å | |
| C08 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | O15 | doub | 1.21Å | 1.24Å | |
| C09 | O16 | sing | 1.35Å | 1.23Å | |
| C11 | O17 | sing | 1.36Å | 1.40Å | |
| O17 | C18 | sing | 1.43Å | 1.41Å | |
| C01 | H19 | sing | 1.08Å | 1.08Å | |
| C06 | H21 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å | |
| C13 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 104.1° | 113.7° |
| C02 | C01 | S05 | 113.9° | 108.8° |
| C01 | C02 | C09 | 130.6° | 123.1° |
| C02 | C01 | H19 | 123.0° | 125.6° |
| C02 | N03 | C04 | 111.4° | 115.8° |
| N03 | C02 | C09 | 125.3° | 123.2° |
| N03 | C04 | S05 | 111.7° | 110.6° |
| N03 | C04 | C06 | 121.8° | 124.7° |
| C01 | S05 | C04 | 98.6° | 91.2° |
| S05 | C01 | H19 | 123.0° | 125.6° |
| S05 | C04 | C06 | 126.5° | 124.7° |
| C04 | C06 | S07 | 116.1° | 109.5° |
| C04 | C06 | H21 | 107.8° | 109.5° |
| C04 | C06 | H20 | 107.8° | 109.5° |
| C06 | S07 | C08 | 107.7° | 103.0° |
| S07 | C06 | H21 | 107.8° | 109.4° |
| S07 | C06 | H20 | 107.8° | 109.4° |
| S07 | C08 | C10 | 119.9° | 120.1° |
| S07 | C08 | C14 | 118.5° | 120.0° |
| C02 | C09 | O15 | 124.2° | 120.0° |
| C02 | C09 | O16 | 122.1° | 119.9° |
| C08 | C10 | C11 | 117.4° | 119.9° |
| C10 | C08 | C14 | 121.4° | 119.9° |
| C08 | C10 | H22 | 121.3° | 120.0° |
| C10 | C11 | C12 | 121.8° | 120.0° |
| C10 | C11 | O17 | 118.8° | 120.0° |
| C11 | C10 | H22 | 121.3° | 120.1° |
| C11 | C12 | C13 | 119.7° | 120.1° |
| C12 | C11 | O17 | 119.4° | 120.0° |
| C11 | C12 | H23 | 120.2° | 119.9° |
| C12 | C13 | C14 | 117.3° | 120.1° |
| C12 | C13 | H24 | 121.3° | 119.9° |
| C13 | C12 | H23 | 120.1° | 120.0° |
| C08 | C14 | C13 | 122.2° | 120.0° |
| C08 | C14 | H25 | 118.9° | 120.0° |
| C14 | C13 | H24 | 121.3° | 120.0° |
| C13 | C14 | H25 | 118.9° | 120.0° |
| O15 | C09 | O16 | 113.7° | 120.0° |
| C09 | O16 | H1 | 109.5° | 116.9° |
| C11 | O17 | C18 | 116.2° | 117.0° |
| O17 | C18 | H28 | 109.5° | 109.5° |
| O17 | C18 | H29 | 109.5° | 109.5° |
| O17 | C18 | H27 | 109.5° | 109.5° |
| H21 | C06 | H20 | 109.4° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.4° |
| H28 | C18 | H27 | 109.4° | 109.5° |
| H29 | C18 | H27 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C09 | 179.0° | 180.0° |
| C01 | C02 | N03 | C04 | 1.0° | 0.0° |
| C02 | C01 | S05 | H19 | 180.0° | 179.8° |
| C02 | C01 | S05 | C04 | 5.3° | 0.0° |
| C01 | C02 | C09 | O15 | 149.3° | 0.0° |
| C01 | C02 | C09 | O16 | 34.5° | 180.0° |
| N03 | C02 | C01 | S05 | 2.9° | 0.0° |
| C02 | N03 | C04 | S05 | 4.6° | 0.0° |
| C02 | N03 | C04 | C06 | 176.2° | 180.0° |
| N03 | C02 | C09 | O15 | 31.9° | 180.0° |
| N03 | C02 | C09 | O16 | 144.2° | 0.0° |
| N03 | C02 | C01 | H19 | 177.0° | 179.8° |
| N03 | C04 | S05 | C01 | 5.7° | 0.0° |
| N03 | C04 | S05 | C06 | 179.1° | 180.0° |
| N03 | C04 | C06 | S07 | 121.6° | 90.0° |
| C04 | N03 | C02 | C09 | 178.0° | 180.0° |
| N03 | C04 | C06 | H21 | 117.4° | 150.0° |
| N03 | C04 | C06 | H20 | 0.6° | 30.0° |
| C01 | S05 | C04 | C06 | 175.2° | 180.0° |
| S05 | C01 | C02 | C09 | 178.1° | 180.0° |
| S05 | C04 | C06 | S07 | 59.4° | 90.0° |
| C04 | S05 | C01 | H19 | 174.7° | 179.8° |
| S05 | C04 | C06 | H21 | 61.6° | 30.0° |
| S05 | C04 | C06 | H20 | 179.6° | 150.0° |
| C04 | C06 | S07 | H21 | 121.0° | 120.0° |
| C04 | C06 | S07 | H20 | 121.0° | 120.0° |
| C04 | C06 | S07 | C08 | 68.2° | 180.0° |
| C04 | C06 | H21 | H20 | 117.0° | 120.1° |
| C06 | S07 | C08 | C10 | 8.4° | 180.0° |
| C06 | S07 | C08 | C14 | 176.2° | 0.0° |
| S07 | C06 | H21 | H20 | 117.0° | 120.0° |
| S07 | C08 | C10 | C14 | 175.3° | 180.0° |
| S07 | C08 | C10 | C11 | 177.7° | 179.9° |
| S07 | C08 | C14 | C13 | 179.7° | 179.4° |
| C08 | S07 | C06 | H21 | 170.8° | 60.0° |
| C08 | S07 | C06 | H20 | 52.8° | 60.0° |
| S07 | C08 | C10 | H22 | 2.3° | 0.3° |
| S07 | C08 | C14 | H25 | 0.3° | 0.3° |
| C02 | C09 | O15 | O16 | 176.5° | 180.0° |
| C09 | C02 | C01 | H19 | 1.9° | 0.2° |
| C02 | C09 | O16 | H1 | 176.6° | 180.0° |
| C08 | C10 | C11 | H22 | 180.0° | 179.8° |
| C08 | C10 | C11 | C12 | 0.5° | 0.2° |
| C10 | C08 | C14 | C13 | 5.0° | 0.6° |
| C08 | C10 | C11 | O17 | 179.3° | 179.8° |
| C10 | C08 | C14 | H25 | 175.1° | 179.8° |
| C10 | C11 | C12 | O17 | 179.8° | 179.9° |
| C10 | C11 | C12 | C13 | 1.0° | 0.1° |
| C11 | C10 | C08 | C14 | 2.4° | 0.1° |
| C10 | C11 | O17 | C18 | 13.6° | 180.0° |
| C10 | C11 | C12 | H23 | 179.0° | 180.0° |
| C11 | C12 | C13 | H23 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 3.2° | 0.6° |
| C12 | C11 | O17 | C18 | 166.5° | 0.0° |
| C12 | C11 | C10 | H22 | 179.5° | 180.0° |
| C11 | C12 | C13 | H24 | 176.8° | 179.8° |
| C12 | C13 | C14 | C08 | 5.2° | 0.9° |
| C12 | C13 | C14 | H24 | 180.0° | 179.1° |
| C13 | C12 | C11 | O17 | 178.9° | 180.0° |
| C12 | C13 | C14 | H25 | 174.8° | 180.0° |
| C08 | C14 | C13 | H25 | 180.0° | 179.1° |
| C14 | C08 | C10 | H22 | 177.6° | 179.7° |
| C08 | C14 | C13 | H24 | 174.8° | 180.0° |
| C14 | C13 | C12 | H23 | 176.8° | 179.5° |
| O15 | C09 | O16 | H1 | 0.0° | 0.0° |
| O17 | C11 | C10 | H22 | 0.6° | 0.0° |
| C11 | O17 | C18 | H28 | 180.0° | 180.0° |
| C11 | O17 | C18 | H29 | 60.0° | 60.0° |
| C11 | O17 | C18 | H27 | 60.0° | 59.9° |
| O17 | C11 | C12 | H23 | 1.1° | 0.1° |
| O17 | C18 | H28 | H29 | 120.0° | 120.0° |
| O17 | C18 | H28 | H27 | 120.0° | 120.1° |
| O17 | C18 | H29 | H27 | 120.0° | 120.0° |
| H24 | C13 | C12 | H23 | 3.2° | 0.3° |
| H24 | C13 | C14 | H25 | 5.2° | 0.8° |
| H28 | C18 | H29 | H27 | 120.0° | 120.0° |
