ULL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C17 | sing | 1.47Å | 1.33Å | |
C10 | N2 | doub | 1.29Å | 1.33Å | |
C10 | C9 | sing | 1.51Å | 1.39Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C8 | sing | 1.51Å | 1.39Å | |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | N3 | sing | 1.40Å | 1.33Å | |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.53Å | 1.53Å | |
C24 | C26 | sing | 1.53Å | 1.53Å | |
C24 | O1 | sing | 1.45Å | 1.43Å | |
O1 | C23 | sing | 1.35Å | 1.36Å | |
C23 | O2 | doub | 1.21Å | 1.23Å | |
C23 | N3 | sing | 1.35Å | 1.34Å | |
N2 | N1 | sing | 1.39Å | 1.13Å | |
C9 | C8 | sing | 1.54Å | 1.53Å | |
C8 | N1 | sing | 1.47Å | 1.48Å | |
N1 | C7 | sing | 1.35Å | 1.34Å | |
C7 | O3 | doub | 1.22Å | 1.23Å | |
C7 | C3 | sing | 1.48Å | 1.39Å | |
C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | BR1 | sing | 1.89Å | 1.87Å | |
C12 | HI1 | sing | 1.08Å | 1.08Å | |
C13 | HJ1 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.08Å | 1.08Å | |
C15 | HJ2 | sing | 1.08Å | 1.08Å | |
C16 | HI2 | sing | 1.08Å | 1.08Å | |
C19 | HL2 | sing | 1.08Å | 1.08Å | |
C21 | HL1 | sing | 1.08Å | 1.08Å | |
C25 | HM1 | sing | 1.09Å | 1.10Å | |
C25 | HM3 | sing | 1.09Å | 1.10Å | |
C25 | HM2 | sing | 1.09Å | 1.10Å | |
C24 | H23 | sing | 1.09Å | 1.10Å | |
C26 | HN1 | sing | 1.09Å | 1.10Å | |
C26 | HN3 | sing | 1.09Å | 1.10Å | |
C26 | HN2 | sing | 1.09Å | 1.10Å | |
N3 | H16 | sing | 0.97Å | 1.00Å | |
C22 | HK1 | sing | 1.08Å | 1.08Å | |
C18 | HK2 | sing | 1.08Å | 1.08Å | |
C9 | HH1 | sing | 1.09Å | 1.10Å | |
C9 | HH2 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C2 | HG1 | sing | 1.08Å | 1.08Å | |
C1 | HF1 | sing | 1.08Å | 1.08Å | |
C5 | HF2 | sing | 1.08Å | 1.08Å | |
C4 | HG2 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | C10 | N2 | 122.0° | 125.2° |
C17 | C10 | C9 | 124.2° | 125.2° |
C10 | C17 | C22 | 121.3° | 120.1° |
C10 | C17 | C18 | 118.6° | 120.0° |
N2 | C10 | C9 | 109.4° | 109.6° |
C10 | N2 | N1 | 114.0° | 114.1° |
C10 | C9 | C8 | 97.5° | 103.9° |
C10 | C9 | HH1 | 112.3° | 110.6° |
C10 | C9 | HH2 | 112.4° | 110.5° |
C12 | C11 | C16 | 120.0° | 120.0° |
C12 | C11 | C8 | 120.1° | 120.0° |
C11 | C12 | C13 | 120.0° | 120.0° |
C11 | C12 | HI1 | 120.0° | 120.0° |
C16 | C11 | C8 | 119.9° | 120.0° |
C11 | C16 | C15 | 120.0° | 120.0° |
C11 | C16 | HI2 | 120.0° | 120.0° |
C11 | C8 | C9 | 110.5° | 110.6° |
C11 | C8 | N1 | 112.1° | 110.8° |
C11 | C8 | H4 | 112.1° | 110.5° |
C12 | C13 | C14 | 120.0° | 120.0° |
C13 | C12 | HI1 | 120.0° | 120.0° |
C12 | C13 | HJ1 | 120.0° | 120.0° |
C13 | C14 | C15 | 120.0° | 120.0° |
C14 | C13 | HJ1 | 120.0° | 120.0° |
C13 | C14 | H9 | 120.0° | 120.0° |
C14 | C15 | C16 | 120.0° | 120.0° |
C15 | C14 | H9 | 120.0° | 120.0° |
C14 | C15 | HJ2 | 120.0° | 120.0° |
C16 | C15 | HJ2 | 120.0° | 120.0° |
C15 | C16 | HI2 | 120.0° | 120.0° |
C22 | C17 | C18 | 119.1° | 119.8° |
C17 | C22 | C21 | 120.4° | 119.9° |
C17 | C22 | HK1 | 119.8° | 120.0° |
C17 | C18 | C19 | 120.1° | 119.9° |
C17 | C18 | HK2 | 119.9° | 120.0° |
C20 | C19 | C18 | 121.1° | 120.1° |
C19 | C20 | C21 | 118.4° | 120.2° |
C19 | C20 | N3 | 116.2° | 119.9° |
C20 | C19 | HL2 | 119.4° | 120.0° |
C18 | C19 | HL2 | 119.5° | 119.9° |
C19 | C18 | HK2 | 119.9° | 120.1° |
C21 | C20 | N3 | 123.3° | 119.9° |
C20 | C21 | C22 | 120.7° | 120.1° |
C20 | C21 | HL1 | 119.7° | 119.9° |
C20 | N3 | C23 | 120.9° | 120.0° |
C20 | N3 | H16 | 119.6° | 120.0° |
C22 | C21 | HL1 | 119.6° | 120.0° |
C21 | C22 | HK1 | 119.8° | 120.0° |
C25 | C24 | C26 | 109.0° | 109.5° |
C25 | C24 | O1 | 110.2° | 109.5° |
C24 | C25 | HM1 | 109.5° | 109.5° |
C24 | C25 | HM3 | 109.5° | 109.5° |
C24 | C25 | HM2 | 109.4° | 109.4° |
C25 | C24 | H23 | 108.4° | 109.4° |
C26 | C24 | O1 | 111.0° | 109.5° |
C26 | C24 | H23 | 108.4° | 109.5° |
C24 | C26 | HN1 | 109.5° | 109.5° |
C24 | C26 | HN3 | 109.5° | 109.5° |
C24 | C26 | HN2 | 109.5° | 109.5° |
C24 | O1 | C23 | 114.0° | 117.0° |
O1 | C24 | H23 | 109.7° | 109.5° |
O1 | C23 | O2 | 118.8° | 120.0° |
O1 | C23 | N3 | 119.8° | 119.9° |
O2 | C23 | N3 | 121.1° | 120.0° |
C23 | N3 | H16 | 119.5° | 120.1° |
N2 | N1 | C8 | 110.1° | 108.9° |
N2 | N1 | C7 | 126.1° | 125.6° |
C9 | C8 | N1 | 100.7° | 103.6° |
C8 | C9 | HH1 | 112.4° | 110.6° |
C8 | C9 | HH2 | 112.4° | 110.5° |
C9 | C8 | H4 | 110.1° | 110.6° |
C8 | N1 | C7 | 123.7° | 125.5° |
N1 | C8 | H4 | 110.7° | 110.6° |
N1 | C7 | O3 | 121.4° | 120.0° |
N1 | C7 | C3 | 120.3° | 120.0° |
O3 | C7 | C3 | 118.3° | 120.0° |
C7 | C3 | C2 | 119.1° | 120.1° |
C7 | C3 | C4 | 121.4° | 120.2° |
C2 | C3 | C4 | 119.5° | 119.7° |
C3 | C2 | C1 | 120.4° | 119.9° |
C3 | C2 | HG1 | 119.8° | 120.1° |
C3 | C4 | C5 | 120.1° | 119.9° |
C3 | C4 | HG2 | 119.9° | 120.1° |
C2 | C1 | C6 | 120.0° | 120.1° |
C1 | C2 | HG1 | 119.8° | 120.0° |
C2 | C1 | HF1 | 120.0° | 120.0° |
C1 | C6 | C5 | 119.8° | 120.2° |
C1 | C6 | BR1 | 119.7° | 119.9° |
C6 | C1 | HF1 | 120.0° | 119.9° |
C6 | C5 | C4 | 120.2° | 120.1° |
C5 | C6 | BR1 | 120.2° | 119.9° |
C6 | C5 | HF2 | 119.9° | 119.9° |
C4 | C5 | HF2 | 119.9° | 119.9° |
C5 | C4 | HG2 | 119.9° | 120.0° |
HM1 | C25 | HM3 | 109.5° | 109.5° |
HM1 | C25 | HM2 | 109.5° | 109.5° |
HM3 | C25 | HM2 | 109.5° | 109.5° |
HN1 | C26 | HN3 | 109.5° | 109.5° |
HN1 | C26 | HN2 | 109.5° | 109.5° |
HN3 | C26 | HN2 | 109.4° | 109.5° |
HH1 | C9 | HH2 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C17 | C10 | N2 | C9 | 157.5° | 179.7° |
C10 | C17 | C22 | C18 | 168.5° | 179.8° |
C10 | C17 | C18 | C19 | 167.3° | 180.0° |
C10 | C17 | C22 | C21 | 165.1° | 180.0° |
C17 | C10 | N2 | N1 | 179.8° | 180.0° |
C17 | C10 | C9 | C8 | 175.0° | 180.0° |
C10 | C17 | C22 | HK1 | 14.9° | 0.0° |
C10 | C17 | C18 | HK2 | 12.7° | 0.1° |
C17 | C10 | C9 | HH1 | 57.0° | 61.4° |
C17 | C10 | C9 | HH2 | 67.0° | 61.4° |
N2 | C10 | C17 | C22 | 152.3° | 0.0° |
N2 | C10 | C17 | C18 | 16.2° | 179.8° |
N2 | C10 | C9 | C8 | 28.1° | 0.3° |
C10 | N2 | N1 | C8 | 3.3° | 0.1° |
C10 | N2 | N1 | C7 | 179.9° | 179.9° |
N2 | C10 | C9 | HH1 | 146.1° | 118.4° |
N2 | C10 | C9 | HH2 | 89.8° | 118.8° |
C10 | C9 | C8 | C11 | 143.0° | 118.6° |
C9 | C10 | C17 | C22 | 1.7° | 179.7° |
C9 | C10 | C17 | C18 | 170.3° | 0.5° |
C9 | C10 | N2 | N1 | 22.4° | 0.2° |
C10 | C9 | C8 | HH1 | 118.0° | 118.6° |
C10 | C9 | C8 | HH2 | 118.0° | 118.6° |
C10 | C9 | C8 | N1 | 24.3° | 0.2° |
C10 | C9 | HH1 | HH2 | 125.6° | 122.8° |
C10 | C9 | C8 | H4 | 92.6° | 118.7° |
C12 | C11 | C16 | C8 | 179.4° | 179.8° |
C11 | C12 | C13 | HI1 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.3° | 0.0° |
C12 | C11 | C16 | C15 | 0.2° | 0.1° |
C12 | C11 | C8 | C9 | 60.8° | 100.0° |
C12 | C11 | C8 | N1 | 50.7° | 145.8° |
C11 | C12 | C13 | HJ1 | 179.7° | 180.0° |
C12 | C11 | C16 | HI2 | 179.8° | 180.0° |
C12 | C11 | C8 | H4 | 176.0° | 22.8° |
C16 | C11 | C12 | C13 | 0.3° | 0.0° |
C11 | C16 | C15 | C14 | 0.0° | 0.2° |
C11 | C16 | C15 | HI2 | 180.0° | 179.9° |
C16 | C11 | C8 | C9 | 119.8° | 79.8° |
C16 | C11 | C8 | N1 | 128.7° | 34.5° |
C16 | C11 | C12 | HI1 | 179.7° | 179.9° |
C11 | C16 | C15 | HJ2 | 180.0° | 180.0° |
C16 | C11 | C8 | H4 | 3.4° | 157.4° |
C8 | C11 | C12 | C13 | 179.1° | 179.8° |
C8 | C11 | C16 | C15 | 179.2° | 179.7° |
C11 | C8 | N1 | N2 | 132.0° | 118.5° |
C11 | C8 | C9 | N1 | 118.7° | 118.7° |
C11 | C8 | C9 | H4 | 124.4° | 122.8° |
C11 | C8 | N1 | H4 | 126.1° | 122.9° |
C11 | C8 | N1 | C7 | 44.9° | 61.5° |
C8 | C11 | C12 | HI1 | 0.9° | 0.3° |
C8 | C11 | C16 | HI2 | 0.8° | 0.2° |
C11 | C8 | C9 | HH1 | 99.0° | 122.8° |
C11 | C8 | C9 | HH2 | 25.0° | 0.0° |
C12 | C13 | C14 | HJ1 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.1° | 0.0° |
C12 | C13 | C14 | H9 | 179.9° | 180.0° |
C13 | C14 | C15 | H9 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.1° | 0.1° |
C14 | C13 | C12 | HI1 | 179.8° | 180.0° |
C13 | C14 | C15 | HJ2 | 179.9° | 180.0° |
C14 | C15 | C16 | HJ2 | 180.0° | 179.8° |
C15 | C14 | C13 | HJ1 | 179.9° | 180.0° |
C14 | C15 | C16 | HI2 | 180.0° | 179.9° |
C16 | C15 | C14 | H9 | 179.9° | 179.9° |
C22 | C17 | C18 | C19 | 1.5° | 0.2° |
C17 | C22 | C21 | C20 | 1.7° | 0.0° |
C17 | C22 | C21 | HK1 | 180.0° | 180.0° |
C17 | C22 | C21 | HL1 | 178.3° | 179.8° |
C22 | C17 | C18 | HK2 | 178.5° | 179.7° |
C17 | C18 | C19 | C20 | 2.1° | 0.0° |
C17 | C18 | C19 | HK2 | 180.0° | 179.9° |
C18 | C17 | C22 | C21 | 3.4° | 0.2° |
C17 | C18 | C19 | HL2 | 177.9° | 179.8° |
C18 | C17 | C22 | HK1 | 176.6° | 179.8° |
C20 | C19 | C18 | HL2 | 180.0° | 179.8° |
C19 | C20 | C21 | N3 | 162.5° | 179.8° |
C19 | C20 | C21 | C22 | 1.8° | 0.2° |
C19 | C20 | N3 | C23 | 178.3° | 144.8° |
C19 | C20 | C21 | HL1 | 178.2° | 180.0° |
C19 | C20 | N3 | H16 | 1.6° | 35.2° |
C20 | C19 | C18 | HK2 | 177.9° | 179.9° |
C18 | C19 | C20 | C21 | 3.7° | 0.2° |
C18 | C19 | C20 | N3 | 167.5° | 180.0° |
C20 | C21 | C22 | HL1 | 180.0° | 179.8° |
C21 | C20 | N3 | C23 | 18.8° | 35.5° |
C21 | C20 | C19 | HL2 | 176.3° | 180.0° |
C21 | C20 | N3 | H16 | 161.2° | 144.5° |
C20 | C21 | C22 | HK1 | 178.3° | 180.0° |
N3 | C20 | C21 | C22 | 164.3° | 180.0° |
C20 | N3 | C23 | O1 | 179.7° | 175.7° |
C20 | N3 | C23 | O2 | 6.4° | 4.3° |
C20 | N3 | C23 | H16 | 180.0° | 180.0° |
N3 | C20 | C19 | HL2 | 12.5° | 0.2° |
N3 | C20 | C21 | HL1 | 15.7° | 0.2° |
C25 | C24 | C26 | O1 | 121.6° | 120.0° |
C25 | C24 | C26 | H23 | 117.8° | 120.0° |
C25 | C24 | O1 | H23 | 119.3° | 120.0° |
C25 | C24 | O1 | C23 | 70.4° | 150.0° |
C24 | C25 | HM1 | HM3 | 120.0° | 120.0° |
C24 | C25 | HM1 | HM2 | 120.0° | 120.0° |
C24 | C25 | HM3 | HM2 | 120.0° | 120.0° |
C25 | C24 | C26 | HN1 | 180.0° | 60.0° |
C25 | C24 | C26 | HN3 | 60.0° | 180.0° |
C25 | C24 | C26 | HN2 | 60.0° | 60.0° |
C26 | C24 | O1 | H23 | 119.8° | 120.0° |
C26 | C24 | O1 | C23 | 50.5° | 90.0° |
C26 | C24 | C25 | HM1 | 180.0° | 60.0° |
C26 | C24 | C25 | HM3 | 60.0° | 180.0° |
C26 | C24 | C25 | HM2 | 60.0° | 60.0° |
C24 | C26 | HN1 | HN3 | 120.0° | 120.0° |
C24 | C26 | HN1 | HN2 | 120.0° | 120.0° |
C24 | C26 | HN3 | HN2 | 120.0° | 120.0° |
C24 | O1 | C23 | O2 | 117.9° | 0.1° |
C24 | O1 | C23 | N3 | 56.2° | 180.0° |
O1 | C24 | C25 | HM1 | 57.9° | 180.0° |
O1 | C24 | C25 | HM3 | 62.1° | 60.0° |
O1 | C24 | C25 | HM2 | 177.9° | 60.0° |
O1 | C24 | C26 | HN1 | 58.4° | 60.0° |
O1 | C24 | C26 | HN3 | 178.4° | 60.0° |
O1 | C24 | C26 | HN2 | 61.6° | 180.0° |
O1 | C23 | O2 | N3 | 174.0° | 180.0° |
C23 | O1 | C24 | H23 | 170.3° | 30.0° |
O1 | C23 | N3 | H16 | 0.3° | 4.3° |
O2 | C23 | N3 | H16 | 173.6° | 175.7° |
N2 | N1 | C8 | C9 | 14.5° | 0.1° |
N2 | N1 | C8 | C7 | 176.9° | 179.9° |
N2 | N1 | C7 | O3 | 179.7° | 174.9° |
N2 | N1 | C7 | C3 | 0.3° | 5.1° |
N2 | N1 | C8 | H4 | 102.0° | 118.6° |
C9 | C8 | N1 | H4 | 116.5° | 118.5° |
C9 | C8 | N1 | C7 | 162.4° | 179.9° |
C8 | C9 | HH1 | HH2 | 125.6° | 122.7° |
C8 | N1 | C7 | O3 | 3.9° | 5.1° |
C8 | N1 | C7 | C3 | 176.1° | 174.8° |
N1 | C8 | C9 | HH1 | 142.3° | 118.4° |
N1 | C8 | C9 | HH2 | 93.7° | 118.8° |
N1 | C7 | O3 | C3 | 180.0° | 179.9° |
N1 | C7 | C3 | C2 | 165.2° | 174.1° |
N1 | C7 | C3 | C4 | 14.7° | 6.3° |
C7 | N1 | C8 | H4 | 81.2° | 61.4° |
O3 | C7 | C3 | C2 | 14.8° | 5.9° |
O3 | C7 | C3 | C4 | 165.3° | 173.7° |
C7 | C3 | C2 | C4 | 179.9° | 179.6° |
C7 | C3 | C2 | C1 | 179.6° | 180.0° |
C7 | C3 | C4 | C5 | 178.7° | 179.8° |
C7 | C3 | C2 | HG1 | 0.4° | 0.1° |
C7 | C3 | C4 | HG2 | 1.3° | 0.1° |
C3 | C2 | C1 | HG1 | 180.0° | 179.9° |
C3 | C2 | C1 | C6 | 1.0° | 0.1° |
C2 | C3 | C4 | C5 | 1.2° | 0.6° |
C3 | C2 | C1 | HF1 | 179.0° | 179.9° |
C2 | C3 | C4 | HG2 | 178.8° | 179.7° |
C4 | C3 | C2 | C1 | 0.5° | 0.4° |
C3 | C4 | C5 | C6 | 2.4° | 0.6° |
C3 | C4 | C5 | HG2 | 180.0° | 179.7° |
C4 | C3 | C2 | HG1 | 179.5° | 179.7° |
C3 | C4 | C5 | HF2 | 177.6° | 179.7° |
C2 | C1 | C6 | HF1 | 180.0° | 180.0° |
C2 | C1 | C6 | C5 | 0.2° | 0.0° |
C2 | C1 | C6 | BR1 | 173.2° | 180.0° |
C1 | C6 | C5 | BR1 | 173.4° | 180.0° |
C1 | C6 | C5 | C4 | 1.9° | 0.3° |
C6 | C1 | C2 | HG1 | 179.0° | 180.0° |
C1 | C6 | C5 | HF2 | 178.1° | 180.0° |
C6 | C5 | C4 | HF2 | 180.0° | 179.7° |
C5 | C6 | C1 | HF1 | 179.8° | 180.0° |
C6 | C5 | C4 | HG2 | 177.6° | 179.7° |
C4 | C5 | C6 | BR1 | 171.5° | 179.8° |
BR1 | C6 | C1 | HF1 | 6.8° | 0.0° |
BR1 | C6 | C5 | HF2 | 8.5° | 0.0° |
HI1 | C12 | C13 | HJ1 | 0.2° | 0.0° |
HJ1 | C13 | C14 | H9 | 0.1° | 0.0° |
H9 | C14 | C15 | HJ2 | 0.1° | 0.1° |
HJ2 | C15 | C16 | HI2 | 0.0° | 0.1° |
HL2 | C19 | C18 | HK2 | 2.1° | 0.3° |
HL1 | C21 | C22 | HK1 | 1.7° | 0.2° |
HM1 | C25 | HM3 | HM2 | 120.0° | 120.0° |
HM1 | C25 | C24 | H23 | 62.2° | 60.0° |
HM3 | C25 | C24 | H23 | 177.8° | 60.0° |
HM2 | C25 | C24 | H23 | 57.8° | 180.0° |
H23 | C24 | C26 | HN1 | 62.2° | 180.0° |
H23 | C24 | C26 | HN3 | 57.8° | 60.0° |
H23 | C24 | C26 | HN2 | 177.8° | 60.0° |
HN1 | C26 | HN3 | HN2 | 120.0° | 120.0° |
HH1 | C9 | C8 | H4 | 25.4° | 0.1° |
HH2 | C9 | C8 | H4 | 149.4° | 122.7° |
HG1 | C2 | C1 | HF1 | 1.0° | 0.0° |
HF2 | C5 | C4 | HG2 | 2.4° | 0.0° |