430
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | O03 | sing | 1.43Å | 1.43Å | |
| C02 | C21 | sing | 1.51Å | 1.52Å | |
| O03 | C04 | sing | 1.36Å | 1.40Å | |
| C04 | C05 | sing | 1.37Å | 1.69Å | Aromatic |
| C04 | C17 | doub | 1.37Å | 1.55Å | Aromatic |
| C05 | C06 | doub | 1.35Å | 1.50Å | Aromatic |
| C06 | N07 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | S16 | sing | 1.76Å | 1.67Å | Aromatic |
| N07 | C08 | sing | 1.36Å | 1.39Å | Aromatic |
| N07 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | N09 | doub | 1.30Å | 1.42Å | Aromatic |
| N09 | C10 | sing | 1.36Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.46Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.47Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.49Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| S16 | C17 | sing | 1.76Å | 1.60Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.52Å | |
| C18 | N19 | sing | 1.35Å | 1.44Å | |
| C18 | O20 | doub | 1.22Å | 1.21Å | |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C26 | doub | 1.38Å | 1.54Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.53Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.56Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C27 | F28 | sing | 1.40Å | 1.33Å | |
| C27 | F29 | sing | 1.40Å | 1.35Å | |
| C27 | F30 | sing | 1.40Å | 1.33Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 114.0° | 109.5° |
| C01 | C02 | C21 | 113.7° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C01 | C02 | H02 | 105.5° | 109.5° |
| O03 | C02 | C21 | 115.8° | 109.5° |
| C02 | O03 | C04 | 119.7° | 117.0° |
| O03 | C02 | H02 | 102.8° | 109.5° |
| C02 | C21 | C22 | 120.1° | 120.0° |
| C02 | C21 | C26 | 120.8° | 120.1° |
| C21 | C02 | H02 | 103.2° | 109.4° |
| O03 | C04 | C05 | 124.3° | 122.9° |
| O03 | C04 | C17 | 127.9° | 122.8° |
| C05 | C04 | C17 | 107.8° | 114.3° |
| C04 | C05 | C06 | 108.5° | 115.1° |
| C04 | C05 | H05 | 125.8° | 122.5° |
| C04 | C17 | S16 | 108.2° | 109.4° |
| C04 | C17 | C18 | 126.3° | 125.3° |
| C05 | C06 | N07 | 124.3° | 125.0° |
| C05 | C06 | S16 | 108.1° | 110.0° |
| C06 | C05 | H05 | 125.7° | 122.4° |
| N07 | C06 | S16 | 127.4° | 125.0° |
| C06 | N07 | C08 | 127.1° | 126.4° |
| C06 | N07 | C15 | 124.0° | 126.4° |
| C06 | S16 | C17 | 107.3° | 91.1° |
| C08 | N07 | C15 | 108.1° | 107.2° |
| N07 | C08 | N09 | 107.4° | 110.1° |
| N07 | C08 | H08 | 126.3° | 124.9° |
| N07 | C15 | C10 | 108.0° | 106.0° |
| N07 | C15 | C14 | 132.3° | 134.0° |
| C08 | N09 | C10 | 108.4° | 109.7° |
| N09 | C08 | H08 | 126.3° | 125.0° |
| N09 | C10 | C11 | 132.9° | 133.5° |
| N09 | C10 | C15 | 107.7° | 107.0° |
| C11 | C10 | C15 | 119.4° | 119.5° |
| C10 | C11 | C12 | 121.1° | 119.7° |
| C10 | C11 | H11 | 119.4° | 120.2° |
| C10 | C15 | C14 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.3° | 120.6° |
| C12 | C11 | H11 | 119.4° | 120.1° |
| C11 | C12 | H12 | 120.3° | 119.7° |
| C12 | C13 | C14 | 119.4° | 120.4° |
| C13 | C12 | H12 | 120.4° | 119.7° |
| C12 | C13 | H13 | 120.3° | 119.8° |
| C13 | C14 | C15 | 121.2° | 119.8° |
| C14 | C13 | H13 | 120.3° | 119.8° |
| C13 | C14 | H14 | 119.4° | 120.1° |
| C15 | C14 | H14 | 119.4° | 120.1° |
| S16 | C17 | C18 | 125.4° | 125.3° |
| C17 | C18 | N19 | 122.0° | 120.0° |
| C17 | C18 | O20 | 119.0° | 120.0° |
| N19 | C18 | O20 | 118.6° | 120.0° |
| C18 | N19 | H191 | 107.3° | 120.0° |
| C18 | N19 | H192 | 126.4° | 120.0° |
| C22 | C21 | C26 | 119.0° | 120.0° |
| C21 | C22 | C23 | 120.6° | 120.0° |
| C21 | C22 | H22 | 119.6° | 120.0° |
| C21 | C26 | C25 | 120.0° | 120.1° |
| C21 | C26 | C27 | 121.4° | 120.0° |
| C22 | C23 | C24 | 120.5° | 120.0° |
| C23 | C22 | H22 | 119.7° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | C25 | 118.9° | 120.0° |
| C24 | C23 | H23 | 119.7° | 120.0° |
| C23 | C24 | H24 | 120.6° | 120.0° |
| C24 | C25 | C26 | 120.9° | 120.0° |
| C25 | C24 | H24 | 120.5° | 120.0° |
| C24 | C25 | H25 | 119.5° | 120.0° |
| C25 | C26 | C27 | 118.5° | 120.0° |
| C26 | C25 | H25 | 119.6° | 120.0° |
| C26 | C27 | F28 | 109.1° | 109.5° |
| C26 | C27 | F29 | 109.0° | 109.5° |
| C26 | C27 | F30 | 110.7° | 109.4° |
| F28 | C27 | F29 | 110.0° | 109.5° |
| F28 | C27 | F30 | 108.5° | 109.5° |
| F29 | C27 | F30 | 109.6° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H191 | N19 | H192 | 126.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C21 | 134.7° | 120.0° |
| C01 | C02 | O03 | H02 | 113.6° | 120.1° |
| C01 | C02 | C21 | H02 | 113.7° | 120.0° |
| C01 | C02 | O03 | C04 | 169.5° | 90.0° |
| C01 | C02 | C21 | C22 | 90.6° | 95.0° |
| C01 | C02 | C21 | C26 | 90.5° | 84.7° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O03 | C02 | C21 | H02 | 111.4° | 120.0° |
| C02 | O03 | C04 | C05 | 21.7° | 0.0° |
| C02 | O03 | C04 | C17 | 158.3° | 179.7° |
| O03 | C02 | C21 | C22 | 44.3° | 25.0° |
| O03 | C02 | C21 | C26 | 134.7° | 155.3° |
| O03 | C02 | C01 | H011 | 36.7° | 60.0° |
| O03 | C02 | C01 | H012 | 156.8° | 180.0° |
| O03 | C02 | C01 | H013 | 83.2° | 60.0° |
| C21 | C02 | O03 | C04 | 55.8° | 150.0° |
| C02 | C21 | C22 | C26 | 179.0° | 179.7° |
| C02 | C21 | C22 | C23 | 179.2° | 180.0° |
| C02 | C21 | C26 | C25 | 179.0° | 179.8° |
| C02 | C21 | C26 | C27 | 2.8° | 0.0° |
| C21 | C02 | C01 | H011 | 172.4° | 180.0° |
| C21 | C02 | C01 | H012 | 67.6° | 60.0° |
| C21 | C02 | C01 | H013 | 52.4° | 60.0° |
| C02 | C21 | C22 | H22 | 0.8° | 0.0° |
| O03 | C04 | C05 | C17 | 180.0° | 179.8° |
| O03 | C04 | C05 | C06 | 180.0° | 180.0° |
| O03 | C04 | C17 | S16 | 179.3° | 179.9° |
| O03 | C04 | C17 | C18 | 1.4° | 0.0° |
| C04 | O03 | C02 | H02 | 55.9° | 30.0° |
| O03 | C04 | C05 | H05 | 0.0° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | N07 | 175.1° | 180.0° |
| C04 | C05 | C06 | S16 | 0.7° | 0.0° |
| C05 | C04 | C17 | S16 | 0.7° | 0.3° |
| C05 | C04 | C17 | C18 | 178.6° | 179.8° |
| C17 | C04 | C05 | C06 | 0.0° | 0.2° |
| C04 | C17 | S16 | C06 | 1.1° | 0.3° |
| C04 | C17 | S16 | C18 | 177.9° | 179.9° |
| C04 | C17 | C18 | N19 | 97.0° | 180.0° |
| C04 | C17 | C18 | O20 | 76.8° | 0.0° |
| C17 | C04 | C05 | H05 | 180.0° | 179.7° |
| C05 | C06 | N07 | S16 | 173.3° | 179.9° |
| C05 | C06 | N07 | C08 | 152.1° | 49.9° |
| C05 | C06 | N07 | C15 | 39.1° | 129.8° |
| C05 | C06 | S16 | C17 | 1.1° | 0.2° |
| C06 | N07 | C08 | C15 | 170.2° | 179.8° |
| C06 | N07 | C08 | N09 | 174.7° | 180.0° |
| C06 | N07 | C15 | C10 | 175.5° | 179.9° |
| C06 | N07 | C15 | C14 | 8.4° | 0.6° |
| N07 | C06 | S16 | C17 | 175.3° | 179.9° |
| N07 | C06 | C05 | H05 | 4.9° | 0.1° |
| C06 | N07 | C08 | H08 | 5.3° | 0.0° |
| S16 | C06 | N07 | C08 | 34.6° | 130.0° |
| S16 | C06 | N07 | C15 | 134.1° | 50.3° |
| C06 | S16 | C17 | C18 | 179.0° | 179.8° |
| S16 | C06 | C05 | H05 | 179.3° | 180.0° |
| N07 | C08 | N09 | H08 | 180.0° | 180.0° |
| N07 | C08 | N09 | C10 | 2.4° | 0.0° |
| C08 | N07 | C15 | C10 | 5.0° | 0.3° |
| C08 | N07 | C15 | C14 | 178.9° | 179.6° |
| C15 | N07 | C08 | N09 | 4.5° | 0.2° |
| N07 | C15 | C10 | N09 | 3.5° | 0.3° |
| N07 | C15 | C10 | C11 | 177.2° | 179.8° |
| N07 | C15 | C10 | C14 | 176.7° | 179.4° |
| N07 | C15 | C14 | C13 | 176.2° | 179.6° |
| C15 | N07 | C08 | H08 | 175.5° | 179.8° |
| N07 | C15 | C14 | H14 | 3.8° | 0.5° |
| C08 | N09 | C10 | C11 | 179.9° | 180.0° |
| C08 | N09 | C10 | C15 | 0.7° | 0.2° |
| N09 | C10 | C11 | C15 | 179.2° | 179.8° |
| N09 | C10 | C11 | C12 | 179.4° | 180.0° |
| N09 | C10 | C15 | C14 | 179.8° | 179.7° |
| C10 | N09 | C08 | H08 | 177.6° | 180.0° |
| N09 | C10 | C11 | H11 | 0.6° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | C14 | 0.5° | 0.5° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C15 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C15 | C14 | C13 | 0.5° | 0.5° |
| C15 | C10 | C11 | H11 | 179.8° | 179.8° |
| C10 | C15 | C14 | H14 | 179.5° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 179.8° |
| S16 | C17 | C18 | N19 | 85.4° | 0.2° |
| S16 | C17 | C18 | O20 | 100.7° | 179.9° |
| C17 | C18 | N19 | O20 | 173.9° | 179.9° |
| C17 | C18 | N19 | H191 | 180.0° | 0.0° |
| C17 | C18 | N19 | H192 | 0.0° | 180.0° |
| C18 | N19 | H191 | H192 | 180.0° | 180.0° |
| O20 | C18 | N19 | H191 | 6.1° | 180.0° |
| O20 | C18 | N19 | H192 | 173.9° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.1° |
| C22 | C21 | C26 | C25 | 0.1° | 0.5° |
| C22 | C21 | C26 | C27 | 178.2° | 179.7° |
| C22 | C21 | C02 | H02 | 155.7° | 145.0° |
| C21 | C22 | C23 | H23 | 179.6° | 179.9° |
| C26 | C21 | C22 | C23 | 0.2° | 0.3° |
| C21 | C26 | C25 | C24 | 0.0° | 0.4° |
| C21 | C26 | C25 | C27 | 178.2° | 179.8° |
| C21 | C26 | C27 | F28 | 164.9° | 180.0° |
| C21 | C26 | C27 | F29 | 75.0° | 60.0° |
| C21 | C26 | C27 | F30 | 45.5° | 60.0° |
| C26 | C21 | C02 | H02 | 23.3° | 35.3° |
| C26 | C21 | C22 | H22 | 179.8° | 179.7° |
| C21 | C26 | C25 | H25 | 180.0° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H24 | 179.6° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.2° |
| C24 | C23 | C22 | H22 | 179.6° | 180.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | C27 | 178.2° | 179.7° |
| C25 | C24 | C23 | H23 | 179.7° | 180.0° |
| C25 | C26 | C27 | F28 | 13.3° | 0.2° |
| C25 | C26 | C27 | F29 | 106.8° | 120.2° |
| C25 | C26 | C27 | F30 | 132.7° | 119.8° |
| C26 | C25 | C24 | H24 | 179.8° | 179.8° |
| C26 | C27 | F28 | F29 | 119.4° | 120.0° |
| C26 | C27 | F28 | F30 | 120.7° | 120.0° |
| C26 | C27 | F29 | F30 | 121.3° | 120.0° |
| C27 | C26 | C25 | H25 | 1.8° | 0.1° |
| F28 | C27 | F29 | F30 | 119.2° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H02 | 75.3° | 60.0° |
| H012 | C01 | C02 | H02 | 44.8° | 59.9° |
| H013 | C01 | C02 | H02 | 164.7° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| H23 | C23 | C24 | H24 | 0.4° | 0.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
