BYW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | N10 | sing | 1.42Å | 1.40Å | |
| N10 | C09 | sing | 1.35Å | 1.45Å | |
| O05 | C03 | sing | 1.43Å | 1.40Å | |
| O12 | C09 | doub | 1.21Å | 1.19Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | C06 | sing | 1.53Å | 1.53Å | |
| N07 | C02 | sing | 1.35Å | 1.45Å | |
| N07 | C08 | sing | 1.47Å | 1.45Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C08 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.53Å | |
| C17 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | F24 | sing | 1.35Å | 1.37Å | |
| C23 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.37Å | |
| C21 | F22 | sing | 1.35Å | 1.36Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| N07 | H14 | sing | 0.97Å | 1.00Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| O05 | H16 | sing | 0.97Å | 0.95Å | |
| O11 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | N10 | C09 | 120.0° | 120.0° |
| O11 | N10 | H15 | 120.0° | 120.0° |
| N10 | O11 | H17 | 109.5° | 114.1° |
| N10 | C09 | O12 | 120.0° | 120.0° |
| N10 | C09 | C08 | 120.0° | 120.0° |
| C09 | N10 | H15 | 120.0° | 119.9° |
| O05 | C03 | C04 | 109.5° | 109.4° |
| O05 | C03 | C02 | 109.5° | 109.5° |
| O05 | C03 | C06 | 109.5° | 109.4° |
| C03 | O05 | H16 | 109.5° | 114.0° |
| O12 | C09 | C08 | 120.0° | 120.0° |
| C09 | C08 | N07 | 113.9° | 109.5° |
| C09 | C08 | C13 | 113.8° | 109.5° |
| C09 | C08 | H9 | 104.4° | 109.5° |
| C04 | C03 | C02 | 109.4° | 109.5° |
| C04 | C03 | C06 | 109.4° | 109.5° |
| C03 | C04 | H3 | 109.5° | 109.4° |
| C03 | C04 | H4 | 109.5° | 109.5° |
| C03 | C04 | H5 | 109.5° | 109.5° |
| C02 | C03 | C06 | 109.5° | 109.5° |
| C03 | C02 | N07 | 120.0° | 120.0° |
| C03 | C02 | O01 | 120.0° | 120.0° |
| C03 | C06 | H6 | 109.5° | 109.5° |
| C03 | C06 | H7 | 109.5° | 109.5° |
| C03 | C06 | H8 | 109.5° | 109.5° |
| C02 | N07 | C08 | 120.0° | 120.0° |
| N07 | C02 | O01 | 120.0° | 120.0° |
| C02 | N07 | H14 | 120.0° | 120.0° |
| N07 | C08 | C13 | 113.9° | 109.4° |
| N07 | C08 | H9 | 105.1° | 109.4° |
| C08 | N07 | H14 | 120.0° | 120.0° |
| C08 | C13 | C14 | 120.0° | 119.9° |
| C08 | C13 | C27 | 120.0° | 119.9° |
| C13 | C08 | H9 | 104.3° | 109.5° |
| C14 | C13 | C27 | 120.0° | 120.2° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| C13 | C14 | H10 | 120.0° | 120.0° |
| C13 | C27 | C26 | 120.0° | 120.1° |
| C13 | C27 | H13 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.0° | 119.9° |
| C14 | C15 | H1 | 120.0° | 120.0° |
| C15 | C14 | H10 | 120.0° | 119.9° |
| C27 | C26 | C16 | 120.0° | 119.8° |
| C27 | C26 | H2 | 120.0° | 120.1° |
| C26 | C27 | H13 | 120.0° | 119.9° |
| C15 | C16 | C26 | 120.0° | 119.8° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C16 | C15 | H1 | 120.0° | 120.1° |
| C26 | C16 | C17 | 120.0° | 120.1° |
| C16 | C26 | H2 | 120.0° | 120.1° |
| C16 | C17 | C25 | 120.0° | 120.1° |
| C16 | C17 | C18 | 120.0° | 120.1° |
| C25 | C17 | C18 | 120.0° | 119.8° |
| C17 | C25 | C23 | 120.0° | 119.9° |
| C17 | C25 | H12 | 120.0° | 120.1° |
| C17 | C18 | C19 | 120.0° | 119.9° |
| C17 | C18 | H11 | 120.0° | 120.0° |
| C25 | C23 | F24 | 120.0° | 120.0° |
| C25 | C23 | C21 | 120.0° | 120.0° |
| C23 | C25 | H12 | 120.0° | 120.0° |
| C18 | C19 | C21 | 120.0° | 120.1° |
| C18 | C19 | F20 | 119.9° | 120.0° |
| C19 | C18 | H11 | 120.0° | 120.0° |
| F24 | C23 | C21 | 120.0° | 120.0° |
| C23 | C21 | C19 | 120.0° | 120.2° |
| C23 | C21 | F22 | 120.1° | 119.9° |
| C21 | C19 | F20 | 120.0° | 120.0° |
| C19 | C21 | F22 | 119.9° | 119.9° |
| H3 | C04 | H4 | 109.4° | 109.5° |
| H3 | C04 | H5 | 109.5° | 109.5° |
| H4 | C04 | H5 | 109.4° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.4° |
| H6 | C06 | H8 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | N10 | C09 | H15 | 180.0° | 180.0° |
| O11 | N10 | C09 | O12 | 0.0° | 0.0° |
| O11 | N10 | C09 | C08 | 180.0° | 180.0° |
| N10 | C09 | O12 | C08 | 180.0° | 180.0° |
| N10 | C09 | C08 | N07 | 123.7° | 180.0° |
| N10 | C09 | C08 | C13 | 103.5° | 60.0° |
| N10 | C09 | C08 | H9 | 9.6° | 60.0° |
| C09 | N10 | O11 | H17 | 0.0° | 180.0° |
| O05 | C03 | C04 | C02 | 120.1° | 120.0° |
| O05 | C03 | C04 | C06 | 120.0° | 120.0° |
| O05 | C03 | C02 | C06 | 120.1° | 120.0° |
| O05 | C03 | C02 | N07 | 126.7° | 35.1° |
| O05 | C03 | C02 | O01 | 53.2° | 145.1° |
| O05 | C03 | C04 | H3 | 180.0° | 180.0° |
| O05 | C03 | C04 | H4 | 60.0° | 60.0° |
| O05 | C03 | C04 | H5 | 60.0° | 60.0° |
| O05 | C03 | C06 | H6 | 180.0° | 60.0° |
| O05 | C03 | C06 | H7 | 60.0° | 60.0° |
| O05 | C03 | C06 | H8 | 60.0° | 180.0° |
| O12 | C09 | C08 | N07 | 56.3° | 0.0° |
| O12 | C09 | C08 | C13 | 76.5° | 120.0° |
| O12 | C09 | C08 | H9 | 170.4° | 120.0° |
| O12 | C09 | N10 | H15 | 180.0° | 180.0° |
| C09 | C08 | N07 | C02 | 131.9° | 85.0° |
| C09 | C08 | N07 | C13 | 132.8° | 120.0° |
| C09 | C08 | N07 | H9 | 113.6° | 120.0° |
| C09 | C08 | C13 | H9 | 113.1° | 120.0° |
| C09 | C08 | C13 | C14 | 63.5° | 99.9° |
| C09 | C08 | C13 | C27 | 116.4° | 79.7° |
| C09 | C08 | N07 | H14 | 48.1° | 95.0° |
| C08 | C09 | N10 | H15 | 0.0° | 0.0° |
| C04 | C03 | C02 | C06 | 119.9° | 120.1° |
| C04 | C03 | C02 | N07 | 6.7° | 155.0° |
| C04 | C03 | C02 | O01 | 173.3° | 25.1° |
| C03 | C04 | H3 | H4 | 120.0° | 120.0° |
| C03 | C04 | H3 | H5 | 120.0° | 120.0° |
| C03 | C04 | H4 | H5 | 120.0° | 120.1° |
| C04 | C03 | C06 | H6 | 60.0° | 180.0° |
| C04 | C03 | C06 | H7 | 60.0° | 60.0° |
| C04 | C03 | C06 | H8 | 180.0° | 60.0° |
| C04 | C03 | O05 | H16 | 140.5° | 60.0° |
| C03 | C02 | N07 | O01 | 180.0° | 179.9° |
| C03 | C02 | N07 | C08 | 180.0° | 180.0° |
| C02 | C03 | C04 | H3 | 59.9° | 60.1° |
| C02 | C03 | C04 | H4 | 60.1° | 180.0° |
| C02 | C03 | C04 | H5 | 179.9° | 59.9° |
| C02 | C03 | C06 | H6 | 59.9° | 60.0° |
| C02 | C03 | C06 | H7 | 179.9° | 180.0° |
| C02 | C03 | C06 | H8 | 60.1° | 60.0° |
| C03 | C02 | N07 | H14 | 0.0° | 0.1° |
| C02 | C03 | O05 | H16 | 20.5° | 59.9° |
| C06 | C03 | C02 | N07 | 113.2° | 84.9° |
| C06 | C03 | C02 | O01 | 66.8° | 95.0° |
| C06 | C03 | C04 | H3 | 60.0° | 60.0° |
| C06 | C03 | C04 | H4 | 180.0° | 60.0° |
| C06 | C03 | C04 | H5 | 60.0° | 180.0° |
| C03 | C06 | H6 | H7 | 120.0° | 120.0° |
| C03 | C06 | H6 | H8 | 120.0° | 120.0° |
| C03 | C06 | H7 | H8 | 120.0° | 120.0° |
| C06 | C03 | O05 | H16 | 99.5° | 180.0° |
| C02 | N07 | C08 | H14 | 180.0° | 179.9° |
| C02 | N07 | C08 | C13 | 95.3° | 155.0° |
| C02 | N07 | C08 | H9 | 18.2° | 35.1° |
| C08 | N07 | C02 | O01 | 0.0° | 0.1° |
| N07 | C08 | C13 | H9 | 114.1° | 119.9° |
| N07 | C08 | C13 | C14 | 163.7° | 140.0° |
| N07 | C08 | C13 | C27 | 16.4° | 40.3° |
| O01 | C02 | N07 | H14 | 180.0° | 180.0° |
| C08 | C13 | C14 | C27 | 179.9° | 179.6° |
| C08 | C13 | C14 | C15 | 180.0° | 179.7° |
| C08 | C13 | C27 | C26 | 180.0° | 179.7° |
| C08 | C13 | C14 | H10 | 0.0° | 0.4° |
| C08 | C13 | C27 | H13 | 0.0° | 0.3° |
| C13 | C08 | N07 | H14 | 84.7° | 25.1° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C14 | C13 | C27 | C26 | 0.1° | 0.1° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H1 | 180.0° | 179.9° |
| C14 | C13 | C08 | H9 | 49.6° | 20.1° |
| C14 | C13 | C27 | H13 | 180.0° | 179.9° |
| C27 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C27 | C26 | H13 | 180.0° | 180.0° |
| C13 | C27 | C26 | C16 | 0.0° | 0.0° |
| C13 | C27 | C26 | H2 | 180.0° | 180.0° |
| C27 | C13 | C08 | H9 | 130.5° | 160.3° |
| C27 | C13 | C14 | H10 | 179.9° | 180.0° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | C26 | 0.0° | 0.0° |
| C14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C27 | C26 | C16 | C15 | 0.1° | 0.0° |
| C27 | C26 | C16 | H2 | 180.0° | 180.0° |
| C27 | C26 | C16 | C17 | 180.0° | 180.0° |
| C15 | C16 | C26 | C17 | 179.9° | 180.0° |
| C15 | C16 | C17 | C25 | 120.0° | 180.0° |
| C15 | C16 | C17 | C18 | 60.0° | 0.3° |
| C15 | C16 | C26 | H2 | 180.0° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C26 | C16 | C17 | C25 | 59.9° | 0.0° |
| C26 | C16 | C17 | C18 | 120.0° | 179.7° |
| C26 | C16 | C15 | H1 | 179.9° | 180.0° |
| C16 | C26 | C27 | H13 | 180.0° | 180.0° |
| C16 | C17 | C25 | C18 | 180.0° | 179.7° |
| C16 | C17 | C25 | C23 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 179.9° | 179.7° |
| C17 | C16 | C15 | H1 | 0.0° | 0.0° |
| C17 | C16 | C26 | H2 | 0.0° | 0.0° |
| C16 | C17 | C18 | H11 | 0.1° | 0.3° |
| C16 | C17 | C25 | H12 | 0.0° | 0.3° |
| C17 | C25 | C23 | H12 | 180.0° | 179.9° |
| C25 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C25 | C23 | F24 | 180.0° | 180.0° |
| C17 | C25 | C23 | C21 | 0.1° | 0.1° |
| C25 | C17 | C18 | H11 | 180.0° | 180.0° |
| C18 | C17 | C25 | C23 | 0.0° | 0.1° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 0.0° | 0.0° |
| C17 | C18 | C19 | F20 | 180.0° | 180.0° |
| C18 | C17 | C25 | H12 | 180.0° | 180.0° |
| C25 | C23 | F24 | C21 | 179.9° | 179.9° |
| C25 | C23 | C21 | C19 | 0.1° | 0.1° |
| C25 | C23 | C21 | F22 | 180.0° | 180.0° |
| C18 | C19 | C21 | C23 | 0.0° | 0.0° |
| C18 | C19 | C21 | F20 | 180.0° | 180.0° |
| C18 | C19 | C21 | F22 | 180.0° | 180.0° |
| F24 | C23 | C21 | C19 | 180.0° | 180.0° |
| F24 | C23 | C21 | F22 | 0.1° | 0.0° |
| F24 | C23 | C25 | H12 | 0.0° | 0.1° |
| C23 | C21 | C19 | F22 | 179.9° | 180.0° |
| C23 | C21 | C19 | F20 | 180.0° | 180.0° |
| C21 | C23 | C25 | H12 | 179.9° | 180.0° |
| C21 | C19 | C18 | H11 | 180.0° | 180.0° |
| F20 | C19 | C21 | F22 | 0.0° | 0.0° |
| F20 | C19 | C18 | H11 | 0.0° | 0.0° |
| H1 | C15 | C14 | H10 | 0.0° | 0.0° |
| H2 | C26 | C27 | H13 | 0.0° | 0.1° |
| H3 | C04 | H4 | H5 | 120.0° | 120.0° |
| H6 | C06 | H7 | H8 | 120.0° | 120.0° |
| H9 | C08 | N07 | H14 | 161.8° | 145.0° |
| H15 | N10 | O11 | H17 | 180.0° | 0.0° |
