UJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F27 | C26 | sing | 1.35Å | 1.36Å | |
| C28 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.37Å | Aromatic |
| C23 | O22 | sing | 1.35Å | 1.36Å | Aromatic |
| C24 | C02 | sing | 1.47Å | 1.43Å | Aromatic |
| O22 | C03 | sing | 1.34Å | 1.33Å | Aromatic |
| C02 | C03 | doub | 1.34Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| N05 | C04 | sing | 1.47Å | 1.44Å | |
| N05 | C06 | sing | 1.35Å | 1.45Å | |
| C04 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.51Å | |
| N07 | C06 | sing | 1.35Å | 1.44Å | |
| N07 | C08 | sing | 1.39Å | 1.44Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | O18 | doub | 1.22Å | 1.18Å | |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.54Å | |
| C09 | C10 | sing | 1.37Å | 1.41Å | Aromatic |
| O13 | C12 | doub | 1.22Å | 1.18Å | |
| C10 | C15 | sing | 1.51Å | 1.54Å | |
| C12 | N14 | sing | 1.34Å | 1.44Å | |
| C15 | N14 | sing | 1.47Å | 1.44Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F27 | C26 | C28 | 119.8° | 119.9° |
| F27 | C26 | C25 | 120.1° | 119.9° |
| C26 | C28 | C29 | 120.0° | 120.7° |
| C28 | C26 | C25 | 120.0° | 120.2° |
| C26 | C28 | H281 | 120.0° | 119.7° |
| C28 | C29 | C23 | 120.4° | 120.0° |
| C29 | C28 | H281 | 120.0° | 119.6° |
| C28 | C29 | H291 | 119.8° | 120.0° |
| C26 | C25 | C24 | 119.6° | 119.6° |
| C26 | C25 | H251 | 120.2° | 120.2° |
| C29 | C23 | C24 | 119.4° | 119.4° |
| C29 | C23 | O22 | 131.7° | 133.4° |
| C23 | C29 | H291 | 119.8° | 120.0° |
| C25 | C24 | C23 | 120.6° | 120.2° |
| C25 | C24 | C02 | 134.7° | 134.3° |
| C24 | C25 | H251 | 120.2° | 120.2° |
| C24 | C23 | O22 | 108.9° | 107.2° |
| C23 | C24 | C02 | 104.7° | 105.5° |
| C23 | O22 | C03 | 111.1° | 110.9° |
| C24 | C02 | C03 | 108.2° | 106.2° |
| C24 | C02 | C01 | 124.9° | 126.9° |
| O22 | C03 | C02 | 107.1° | 110.1° |
| O22 | C03 | C04 | 126.3° | 125.0° |
| C03 | C02 | C01 | 126.8° | 126.9° |
| C02 | C03 | C04 | 126.6° | 124.9° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C03 | C04 | N05 | 109.7° | 109.4° |
| C03 | C04 | C19 | 111.2° | 109.5° |
| C03 | C04 | H041 | 109.1° | 109.5° |
| C04 | N05 | C06 | 123.9° | 120.0° |
| N05 | C04 | C19 | 107.1° | 109.5° |
| N05 | C04 | H041 | 110.3° | 109.5° |
| C04 | N05 | H051 | 118.0° | 120.0° |
| N05 | C06 | N07 | 116.3° | 120.0° |
| N05 | C06 | O18 | 122.2° | 120.0° |
| C06 | N05 | H051 | 118.1° | 120.0° |
| C04 | C19 | C20 | 113.9° | 109.4° |
| C04 | C19 | C21 | 109.3° | 109.5° |
| C19 | C04 | H041 | 109.4° | 109.5° |
| C04 | C19 | H191 | 107.8° | 109.5° |
| C20 | C19 | C21 | 110.3° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.4° |
| C19 | C20 | H202 | 109.4° | 109.4° |
| C20 | C19 | H191 | 107.7° | 109.4° |
| C19 | C21 | H212 | 109.5° | 109.5° |
| C19 | C21 | H213 | 109.4° | 109.5° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C21 | C19 | H191 | 107.7° | 109.5° |
| C06 | N07 | C08 | 124.3° | 120.0° |
| N07 | C06 | O18 | 121.5° | 120.0° |
| C06 | N07 | H071 | 117.9° | 119.9° |
| N07 | C08 | C17 | 117.0° | 120.0° |
| N07 | C08 | C09 | 123.0° | 120.0° |
| C08 | N07 | H071 | 117.9° | 120.0° |
| C16 | C17 | C08 | 120.6° | 120.2° |
| C17 | C16 | C11 | 119.7° | 119.9° |
| C16 | C17 | H171 | 119.7° | 119.9° |
| C17 | C16 | H161 | 120.2° | 120.0° |
| C17 | C08 | C09 | 120.0° | 120.0° |
| C08 | C17 | H171 | 119.7° | 119.9° |
| C16 | C11 | C10 | 119.9° | 119.5° |
| C16 | C11 | C12 | 131.3° | 132.2° |
| C11 | C16 | H161 | 120.1° | 120.1° |
| C08 | C09 | C10 | 119.3° | 119.9° |
| C08 | C09 | H091 | 120.3° | 120.1° |
| C10 | C11 | C12 | 108.8° | 108.3° |
| C11 | C10 | C09 | 120.5° | 120.4° |
| C11 | C10 | C15 | 107.3° | 106.4° |
| C11 | C12 | O13 | 126.0° | 124.8° |
| C11 | C12 | N14 | 107.5° | 110.4° |
| C09 | C10 | C15 | 132.2° | 133.2° |
| C10 | C09 | H091 | 120.3° | 120.1° |
| O13 | C12 | N14 | 126.5° | 124.8° |
| C10 | C15 | N14 | 108.4° | 106.2° |
| C10 | C15 | H151 | 109.8° | 110.1° |
| C10 | C15 | H152 | 109.7° | 110.1° |
| C12 | N14 | C15 | 108.0° | 108.8° |
| C12 | N14 | H141 | 126.0° | 125.6° |
| N14 | C15 | H151 | 109.8° | 110.1° |
| N14 | C15 | H152 | 109.7° | 110.1° |
| C15 | N14 | H141 | 126.0° | 125.7° |
| H151 | C15 | H152 | 109.4° | 110.1° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H213 | C21 | H211 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F27 | C26 | C28 | C25 | 179.7° | 179.8° |
| F27 | C26 | C28 | C29 | 179.6° | 179.8° |
| F27 | C26 | C25 | C24 | 179.9° | 180.0° |
| F27 | C26 | C28 | H281 | 0.4° | 0.2° |
| F27 | C26 | C25 | H251 | 0.1° | 0.0° |
| C26 | C28 | C29 | H281 | 180.0° | 179.9° |
| C26 | C28 | C29 | C23 | 0.5° | 0.2° |
| C28 | C26 | C25 | C24 | 0.2° | 0.2° |
| C28 | C26 | C25 | H251 | 179.8° | 179.9° |
| C26 | C28 | C29 | H291 | 179.5° | 180.0° |
| C29 | C28 | C26 | C25 | 0.1° | 0.1° |
| C28 | C29 | C23 | H291 | 180.0° | 179.9° |
| C28 | C29 | C23 | C24 | 0.6° | 0.0° |
| C28 | C29 | C23 | O22 | 179.7° | 179.9° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.3° |
| C26 | C25 | C24 | C02 | 179.6° | 180.0° |
| C25 | C26 | C28 | H281 | 179.9° | 180.0° |
| C29 | C23 | C24 | C25 | 0.3° | 0.2° |
| C29 | C23 | C24 | O22 | 179.7° | 179.9° |
| C29 | C23 | C24 | C02 | 179.9° | 180.0° |
| C29 | C23 | O22 | C03 | 179.5° | 180.0° |
| C23 | C29 | C28 | H281 | 179.5° | 179.9° |
| C25 | C24 | C23 | C02 | 179.8° | 179.8° |
| C25 | C24 | C23 | O22 | 180.0° | 179.7° |
| C25 | C24 | C02 | C03 | 179.8° | 179.7° |
| C25 | C24 | C02 | C01 | 0.6° | 0.3° |
| C24 | C23 | O22 | C03 | 0.2° | 0.1° |
| C23 | C24 | C02 | C03 | 0.4° | 0.0° |
| C23 | C24 | C02 | C01 | 179.7° | 179.9° |
| C23 | C24 | C25 | H251 | 179.9° | 179.7° |
| C24 | C23 | C29 | H291 | 179.4° | 179.9° |
| O22 | C23 | C24 | C02 | 0.2° | 0.0° |
| C23 | O22 | C03 | C02 | 0.4° | 0.1° |
| C23 | O22 | C03 | C04 | 179.7° | 180.0° |
| O22 | C23 | C29 | H291 | 0.3° | 0.2° |
| C24 | C02 | C03 | O22 | 0.5° | 0.0° |
| C24 | C02 | C03 | C01 | 179.2° | 179.9° |
| C24 | C02 | C03 | C04 | 179.8° | 180.0° |
| C24 | C02 | C01 | H011 | 89.5° | 90.0° |
| C24 | C02 | C01 | H012 | 150.5° | 150.0° |
| C24 | C02 | C01 | H013 | 30.5° | 29.9° |
| C02 | C24 | C25 | H251 | 0.4° | 0.0° |
| O22 | C03 | C02 | C04 | 179.3° | 179.9° |
| O22 | C03 | C02 | C01 | 179.7° | 180.0° |
| O22 | C03 | C04 | N05 | 112.9° | 44.9° |
| O22 | C03 | C04 | C19 | 5.4° | 75.0° |
| O22 | C03 | C04 | H041 | 126.2° | 165.0° |
| C02 | C03 | C04 | N05 | 68.0° | 135.0° |
| C02 | C03 | C04 | C19 | 173.7° | 105.0° |
| C03 | C02 | C01 | H011 | 89.5° | 90.0° |
| C03 | C02 | C01 | H012 | 30.5° | 29.9° |
| C03 | C02 | C01 | H013 | 150.5° | 150.0° |
| C02 | C03 | C04 | H041 | 52.9° | 14.9° |
| C01 | C02 | C03 | C04 | 1.0° | 0.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C03 | C04 | N05 | C19 | 120.8° | 120.0° |
| C03 | C04 | N05 | H041 | 120.3° | 120.0° |
| C03 | C04 | N05 | C06 | 119.3° | 155.0° |
| C03 | C04 | C19 | H041 | 120.6° | 120.0° |
| C03 | C04 | C19 | C20 | 69.3° | 60.0° |
| C03 | C04 | C19 | C21 | 166.9° | 180.0° |
| C03 | C04 | C19 | H191 | 50.1° | 59.9° |
| C03 | C04 | N05 | H051 | 60.7° | 25.0° |
| C04 | N05 | C06 | H051 | 180.0° | 179.9° |
| N05 | C04 | C19 | H041 | 119.5° | 120.0° |
| N05 | C04 | C19 | C20 | 170.9° | 180.0° |
| N05 | C04 | C19 | C21 | 47.0° | 60.0° |
| C04 | N05 | C06 | N07 | 179.7° | 180.0° |
| C04 | N05 | C06 | O18 | 0.9° | 0.0° |
| N05 | C04 | C19 | H191 | 69.7° | 60.0° |
| C06 | N05 | C04 | C19 | 119.9° | 85.0° |
| N05 | C06 | N07 | O18 | 179.4° | 180.0° |
| N05 | C06 | N07 | C08 | 178.8° | 174.7° |
| C06 | N05 | C04 | H041 | 1.0° | 35.0° |
| N05 | C06 | N07 | H071 | 1.2° | 5.3° |
| C04 | C19 | C20 | C21 | 123.3° | 120.0° |
| C04 | C19 | C20 | H191 | 119.5° | 120.0° |
| C04 | C19 | C21 | H191 | 116.8° | 120.1° |
| C04 | C19 | C20 | H201 | 180.0° | 60.0° |
| C04 | C19 | C20 | H203 | 60.0° | 180.0° |
| C04 | C19 | C20 | H202 | 60.0° | 60.0° |
| C04 | C19 | C21 | H212 | 180.0° | 60.0° |
| C04 | C19 | C21 | H213 | 60.0° | 180.0° |
| C04 | C19 | C21 | H211 | 60.0° | 60.0° |
| C19 | C04 | N05 | H051 | 60.1° | 94.9° |
| C20 | C19 | C21 | H191 | 117.2° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H203 | H202 | 120.0° | 119.9° |
| C20 | C19 | C21 | H212 | 54.0° | 180.0° |
| C20 | C19 | C21 | H213 | 66.0° | 60.0° |
| C20 | C19 | C21 | H211 | 174.0° | 60.0° |
| C20 | C19 | C04 | H041 | 51.3° | 60.0° |
| C21 | C19 | C20 | H201 | 56.7° | 60.0° |
| C21 | C19 | C20 | H203 | 176.7° | 60.0° |
| C21 | C19 | C20 | H202 | 63.3° | 180.0° |
| C19 | C21 | H212 | H213 | 120.0° | 120.0° |
| C19 | C21 | H212 | H211 | 120.0° | 120.1° |
| C19 | C21 | H213 | H211 | 120.0° | 120.0° |
| C21 | C19 | C04 | H041 | 72.5° | 60.0° |
| C06 | N07 | C08 | H071 | 180.0° | 180.0° |
| C06 | N07 | C08 | C17 | 127.7° | 146.6° |
| C06 | N07 | C08 | C09 | 53.0° | 33.4° |
| N07 | C06 | N05 | H051 | 0.3° | 0.1° |
| N07 | C08 | C17 | C16 | 179.6° | 180.0° |
| N07 | C08 | C17 | C09 | 179.3° | 180.0° |
| C08 | N07 | C06 | O18 | 0.6° | 5.3° |
| N07 | C08 | C09 | C10 | 179.6° | 179.8° |
| N07 | C08 | C17 | H171 | 0.4° | 0.1° |
| N07 | C08 | C09 | H091 | 0.4° | 0.2° |
| C16 | C17 | C08 | H171 | 180.0° | 179.9° |
| C17 | C16 | C11 | H161 | 180.0° | 179.8° |
| C16 | C17 | C08 | C09 | 0.3° | 0.1° |
| C17 | C16 | C11 | C10 | 0.1° | 0.0° |
| C17 | C16 | C11 | C12 | 180.0° | 180.0° |
| C08 | C17 | C16 | C11 | 0.2° | 0.2° |
| C17 | C08 | C09 | C10 | 0.3° | 0.2° |
| C17 | C08 | C09 | H091 | 179.7° | 179.8° |
| C08 | C17 | C16 | H161 | 179.8° | 180.0° |
| C17 | C08 | N07 | H071 | 52.4° | 33.4° |
| O18 | C06 | N05 | H051 | 179.1° | 179.9° |
| O18 | C06 | N07 | H071 | 179.4° | 174.7° |
| C16 | C11 | C10 | C12 | 180.0° | 180.0° |
| C16 | C11 | C10 | C09 | 0.1° | 0.2° |
| C16 | C11 | C12 | O13 | 0.0° | 0.1° |
| C16 | C11 | C10 | C15 | 179.9° | 179.9° |
| C16 | C11 | C12 | N14 | 180.0° | 179.7° |
| C11 | C16 | C17 | H171 | 179.9° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.3° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C15 | 179.9° | 179.9° |
| C09 | C08 | C17 | H171 | 179.7° | 179.9° |
| C09 | C08 | N07 | H071 | 126.9° | 146.6° |
| C11 | C10 | C09 | C15 | 179.7° | 179.6° |
| C10 | C11 | C12 | O13 | 179.9° | 180.0° |
| C10 | C11 | C12 | N14 | 0.1° | 0.3° |
| C11 | C10 | C15 | N14 | 0.2° | 0.3° |
| C11 | C10 | C15 | H151 | 119.6° | 118.9° |
| C11 | C10 | C15 | H152 | 120.1° | 119.5° |
| C11 | C10 | C09 | H091 | 179.8° | 179.7° |
| C10 | C11 | C16 | H161 | 179.9° | 179.8° |
| C12 | C11 | C10 | C09 | 179.9° | 179.8° |
| C11 | C12 | O13 | N14 | 180.0° | 179.6° |
| C12 | C11 | C10 | C15 | 0.2° | 0.1° |
| C11 | C12 | N14 | C15 | 0.1° | 0.5° |
| C12 | C11 | C16 | H161 | 0.0° | 0.2° |
| C11 | C12 | N14 | H141 | 179.9° | 179.9° |
| C09 | C10 | C15 | N14 | 179.9° | 180.0° |
| C09 | C10 | C15 | H151 | 60.1° | 60.7° |
| C09 | C10 | C15 | H152 | 60.2° | 60.9° |
| O13 | C12 | N14 | C15 | 179.9° | 179.8° |
| O13 | C12 | N14 | H141 | 0.1° | 0.2° |
| C10 | C15 | N14 | C12 | 0.2° | 0.5° |
| C10 | C15 | N14 | H151 | 119.9° | 119.3° |
| C10 | C15 | N14 | H152 | 119.8° | 119.2° |
| C10 | C15 | H151 | H152 | 120.5° | 121.6° |
| C15 | C10 | C09 | H091 | 0.1° | 0.0° |
| C10 | C15 | N14 | H141 | 179.8° | 179.9° |
| C12 | N14 | C15 | H141 | 180.0° | 179.6° |
| C12 | N14 | C15 | H151 | 119.7° | 118.8° |
| C12 | N14 | C15 | H152 | 120.0° | 119.7° |
| N14 | C15 | H151 | H152 | 120.5° | 121.6° |
| H151 | C15 | N14 | H141 | 60.4° | 60.8° |
| H152 | C15 | N14 | H141 | 60.0° | 60.7° |
| H171 | C17 | C16 | H161 | 0.2° | 0.2° |
| H201 | C20 | H203 | H202 | 120.0° | 120.1° |
| H201 | C20 | C19 | H191 | 60.5° | 180.0° |
| H203 | C20 | C19 | H191 | 59.5° | 60.0° |
| H202 | C20 | C19 | H191 | 179.5° | 59.9° |
| H212 | C21 | H213 | H211 | 120.0° | 120.0° |
| H212 | C21 | C19 | H191 | 63.2° | 60.0° |
| H213 | C21 | C19 | H191 | 176.8° | 59.9° |
| H211 | C21 | C19 | H191 | 56.8° | 179.9° |
| H281 | C28 | C29 | H291 | 0.5° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H041 | C04 | C19 | H191 | 170.7° | 179.9° |
| H041 | C04 | N05 | H051 | 179.0° | 145.1° |
