TWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.44Å | |
| C02 | C03 | sing | 1.53Å | 1.56Å | |
| C20 | C21 | doub | 1.37Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.44Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.55Å | |
| C19 | C04 | sing | 1.47Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.34Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| O15 | C14 | doub | 1.21Å | 1.16Å | |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.46Å | Aromatic |
| C18 | N06 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.43Å | Aromatic |
| C05 | N06 | sing | 1.37Å | 1.31Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.61Å | |
| C14 | N16 | sing | 1.35Å | 1.48Å | |
| C11 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| N06 | C07 | sing | 1.47Å | 1.46Å | |
| O17 | N16 | sing | 1.42Å | 1.42Å | |
| C08 | C07 | sing | 1.51Å | 1.56Å | |
| C08 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| O17 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 109.8° | 109.4° |
| O01 | C02 | H6 | 109.4° | 109.5° |
| O01 | C02 | H7 | 109.4° | 109.4° |
| C02 | O01 | H17 | 109.5° | 114.0° |
| C02 | C03 | C04 | 117.4° | 109.4° |
| C03 | C02 | H6 | 109.4° | 109.5° |
| C03 | C02 | H7 | 109.4° | 109.5° |
| C02 | C03 | H8 | 107.4° | 109.5° |
| C02 | C03 | H9 | 107.5° | 109.5° |
| C21 | C20 | C19 | 121.3° | 119.8° |
| C20 | C21 | C22 | 118.8° | 120.5° |
| C21 | C20 | H3 | 119.4° | 120.1° |
| C20 | C21 | H4 | 120.6° | 119.8° |
| C20 | C19 | C04 | 133.8° | 134.0° |
| C20 | C19 | C18 | 120.3° | 119.9° |
| C19 | C20 | H3 | 119.4° | 120.1° |
| C21 | C22 | C23 | 120.2° | 120.7° |
| C22 | C21 | H4 | 120.6° | 119.7° |
| C21 | C22 | H5 | 119.9° | 119.6° |
| C03 | C04 | C19 | 128.3° | 126.5° |
| C03 | C04 | C05 | 124.6° | 126.5° |
| C04 | C03 | H8 | 107.5° | 109.4° |
| C04 | C03 | H9 | 107.4° | 109.5° |
| C04 | C19 | C18 | 106.0° | 106.1° |
| C19 | C04 | C05 | 107.1° | 107.0° |
| C19 | C18 | C23 | 118.0° | 119.4° |
| C19 | C18 | N06 | 108.9° | 107.1° |
| C04 | C05 | N06 | 109.9° | 110.0° |
| C04 | C05 | H10 | 125.1° | 125.0° |
| C22 | C23 | C18 | 121.5° | 119.8° |
| C23 | C22 | H5 | 119.9° | 119.7° |
| C22 | C23 | H15 | 119.2° | 120.1° |
| O15 | C14 | C11 | 122.1° | 120.0° |
| O15 | C14 | N16 | 118.1° | 120.0° |
| C09 | C10 | C11 | 121.7° | 119.9° |
| C10 | C09 | C08 | 120.5° | 120.1° |
| C09 | C10 | H1 | 119.1° | 120.0° |
| C10 | C09 | H13 | 119.7° | 119.9° |
| C10 | C11 | C14 | 122.0° | 120.2° |
| C10 | C11 | C12 | 117.4° | 119.7° |
| C11 | C10 | H1 | 119.1° | 120.1° |
| C23 | C18 | N06 | 133.1° | 133.5° |
| C18 | C23 | H15 | 119.3° | 120.1° |
| C18 | N06 | C05 | 108.1° | 109.9° |
| C18 | N06 | C07 | 128.6° | 125.1° |
| C09 | C08 | C07 | 121.5° | 119.9° |
| C09 | C08 | C13 | 117.7° | 120.3° |
| C08 | C09 | H13 | 119.8° | 119.9° |
| C05 | N06 | C07 | 123.2° | 125.1° |
| N06 | C05 | H10 | 125.1° | 125.0° |
| C11 | C14 | N16 | 119.7° | 120.0° |
| C14 | C11 | C12 | 120.6° | 120.2° |
| C14 | N16 | O17 | 123.8° | 120.0° |
| C14 | N16 | H16 | 118.1° | 120.0° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C11 | C12 | H14 | 119.7° | 120.0° |
| N06 | C07 | C08 | 112.1° | 109.5° |
| N06 | C07 | H11 | 108.8° | 109.4° |
| N06 | C07 | H12 | 108.8° | 109.5° |
| O17 | N16 | H16 | 118.1° | 120.0° |
| N16 | O17 | H18 | 109.5° | 114.0° |
| C07 | C08 | C13 | 120.8° | 119.9° |
| C08 | C07 | H11 | 108.8° | 109.5° |
| C08 | C07 | H12 | 108.8° | 109.5° |
| C08 | C13 | C12 | 122.0° | 120.1° |
| C08 | C13 | H2 | 119.0° | 119.9° |
| C12 | C13 | H2 | 119.0° | 119.9° |
| C13 | C12 | H14 | 119.6° | 120.1° |
| H6 | C02 | H7 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H6 | 120.0° | 120.0° |
| O01 | C02 | C03 | H7 | 120.0° | 119.9° |
| O01 | C02 | C03 | C04 | 119.3° | 180.0° |
| O01 | C02 | H6 | H7 | 119.9° | 120.0° |
| O01 | C02 | C03 | H8 | 119.6° | 60.1° |
| O01 | C02 | C03 | H9 | 1.9° | 60.0° |
| C02 | C03 | C04 | H8 | 121.2° | 120.0° |
| C02 | C03 | C04 | H9 | 121.1° | 120.0° |
| C02 | C03 | C04 | C19 | 31.4° | 84.9° |
| C02 | C03 | C04 | C05 | 149.2° | 95.0° |
| C03 | C02 | H6 | H7 | 119.9° | 120.1° |
| C02 | C03 | H8 | H9 | 116.4° | 120.1° |
| C03 | C02 | O01 | H17 | 180.0° | 180.0° |
| C21 | C20 | C19 | H3 | 180.0° | 179.8° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C21 | C20 | C19 | C04 | 179.7° | 180.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.1° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H5 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C04 | C03 | 0.2° | 0.1° |
| C20 | C19 | C04 | C18 | 179.7° | 179.9° |
| C20 | C19 | C04 | C05 | 179.7° | 180.0° |
| C20 | C19 | C18 | C23 | 0.1° | 0.1° |
| C20 | C19 | C18 | N06 | 180.0° | 180.0° |
| C19 | C20 | C21 | H4 | 179.9° | 179.9° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.2° | 0.0° |
| C22 | C21 | C20 | H3 | 179.9° | 179.7° |
| C21 | C22 | C23 | H15 | 179.8° | 180.0° |
| C03 | C04 | C19 | C05 | 179.5° | 179.9° |
| C03 | C04 | C19 | C18 | 179.5° | 180.0° |
| C03 | C04 | C05 | N06 | 179.8° | 180.0° |
| C04 | C03 | C02 | H6 | 0.8° | 60.1° |
| C04 | C03 | C02 | H7 | 120.7° | 60.0° |
| C04 | C03 | H8 | H9 | 116.4° | 120.0° |
| C03 | C04 | C05 | H10 | 0.3° | 0.1° |
| C04 | C19 | C18 | C23 | 179.6° | 180.0° |
| C04 | C19 | C18 | N06 | 0.2° | 0.0° |
| C19 | C04 | C05 | N06 | 0.2° | 0.0° |
| C04 | C19 | C20 | H3 | 0.3° | 0.2° |
| C19 | C04 | C03 | H8 | 89.8° | 35.1° |
| C19 | C04 | C03 | H9 | 152.5° | 155.1° |
| C19 | C04 | C05 | H10 | 179.8° | 180.0° |
| C18 | C19 | C04 | C05 | 0.0° | 0.1° |
| C19 | C18 | C23 | C22 | 0.2° | 0.1° |
| C19 | C18 | C23 | N06 | 179.8° | 179.9° |
| C19 | C18 | N06 | C05 | 0.4° | 0.0° |
| C19 | C18 | N06 | C07 | 179.2° | 180.0° |
| C18 | C19 | C20 | H3 | 179.9° | 179.7° |
| C19 | C18 | C23 | H15 | 179.7° | 180.0° |
| C04 | C05 | N06 | C18 | 0.4° | 0.0° |
| C04 | C05 | N06 | H10 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 179.3° | 180.0° |
| C05 | C04 | C03 | H8 | 89.6° | 145.0° |
| C05 | C04 | C03 | H9 | 28.1° | 25.0° |
| C22 | C23 | C18 | H15 | 180.0° | 180.0° |
| C22 | C23 | C18 | N06 | 179.9° | 180.0° |
| C23 | C22 | C21 | H4 | 179.9° | 179.9° |
| O15 | C14 | C11 | C10 | 21.9° | 0.0° |
| O15 | C14 | C11 | N16 | 177.5° | 179.9° |
| O15 | C14 | C11 | C12 | 158.4° | 179.9° |
| O15 | C14 | N16 | O17 | 1.8° | 0.1° |
| O15 | C14 | N16 | H16 | 178.2° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | H13 | 180.0° | 180.0° |
| C09 | C10 | C11 | C14 | 178.9° | 180.0° |
| C09 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C09 | C08 | C07 | 179.6° | 179.9° |
| C10 | C09 | C08 | C13 | 0.6° | 0.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C14 | C12 | 179.6° | 180.0° |
| C10 | C11 | C14 | N16 | 155.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C09 | H13 | 179.9° | 180.0° |
| C10 | C11 | C12 | H14 | 179.2° | 180.0° |
| C23 | C18 | N06 | C05 | 179.5° | 180.0° |
| C23 | C18 | N06 | C07 | 0.9° | 0.0° |
| C18 | C23 | C22 | H5 | 179.8° | 180.0° |
| C18 | N06 | C05 | C07 | 179.6° | 180.0° |
| C18 | N06 | C07 | C08 | 88.4° | 85.0° |
| C18 | N06 | C05 | H10 | 179.6° | 180.0° |
| C18 | N06 | C07 | H11 | 32.0° | 35.0° |
| C18 | N06 | C07 | H12 | 151.3° | 155.0° |
| N06 | C18 | C23 | H15 | 0.1° | 0.0° |
| C09 | C08 | C07 | N06 | 9.2° | 90.0° |
| C09 | C08 | C07 | C13 | 179.8° | 179.9° |
| C09 | C08 | C13 | C12 | 0.5° | 0.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C09 | C08 | C13 | H2 | 179.5° | 180.0° |
| C09 | C08 | C07 | H11 | 129.6° | 30.0° |
| C09 | C08 | C07 | H12 | 111.2° | 150.0° |
| C05 | N06 | C07 | C08 | 91.2° | 95.0° |
| C05 | N06 | C07 | H11 | 148.4° | 145.0° |
| C05 | N06 | C07 | H12 | 29.2° | 25.0° |
| C11 | C14 | N16 | O17 | 179.4° | 180.0° |
| C14 | C11 | C12 | C13 | 178.9° | 180.0° |
| C14 | C11 | C10 | H1 | 1.1° | 0.3° |
| C14 | C11 | C12 | H14 | 1.1° | 0.0° |
| C11 | C14 | N16 | H16 | 0.6° | 0.0° |
| N16 | C14 | C11 | C12 | 24.1° | 0.0° |
| C14 | N16 | O17 | H16 | 180.0° | 180.0° |
| C14 | N16 | O17 | H18 | 0.8° | 180.0° |
| C11 | C12 | C13 | C08 | 0.1° | 0.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.3° | 179.7° |
| C11 | C12 | C13 | H2 | 179.9° | 180.0° |
| N06 | C07 | C08 | H11 | 120.4° | 120.0° |
| N06 | C07 | C08 | H12 | 120.4° | 120.0° |
| N06 | C07 | C08 | C13 | 171.0° | 90.0° |
| C07 | N06 | C05 | H10 | 0.7° | 0.0° |
| N06 | C07 | H11 | H12 | 118.8° | 120.0° |
| C07 | C08 | C13 | C12 | 179.7° | 180.0° |
| C07 | C08 | C13 | H2 | 0.3° | 0.1° |
| C08 | C07 | H11 | H12 | 118.8° | 120.0° |
| C07 | C08 | C09 | H13 | 0.4° | 0.0° |
| C08 | C13 | C12 | H2 | 180.0° | 180.0° |
| C13 | C08 | C07 | H11 | 50.6° | 150.0° |
| C13 | C08 | C07 | H12 | 68.6° | 30.0° |
| C13 | C08 | C09 | H13 | 179.4° | 180.0° |
| C08 | C13 | C12 | H14 | 179.9° | 180.0° |
| H1 | C10 | C09 | H13 | 0.1° | 0.3° |
| H2 | C13 | C12 | H14 | 0.1° | 0.0° |
| H3 | C20 | C21 | H4 | 0.1° | 0.3° |
| H4 | C21 | C22 | H5 | 0.1° | 0.1° |
| H5 | C22 | C23 | H15 | 0.2° | 0.0° |
| H6 | C02 | C03 | H8 | 120.4° | 59.9° |
| H6 | C02 | C03 | H9 | 121.9° | 180.0° |
| H6 | C02 | O01 | H17 | 59.9° | 60.0° |
| H7 | C02 | C03 | H8 | 0.5° | 180.0° |
| H7 | C02 | C03 | H9 | 118.2° | 59.9° |
| H7 | C02 | O01 | H17 | 60.0° | 60.0° |
| H16 | N16 | O17 | H18 | 179.2° | 0.0° |
