TID
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
C1 | C6 | sing | 1.37Å | 1.41Å | Aromatic |
C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
C2 | C19 | sing | 1.48Å | 1.40Å | Aromatic |
C3 | C4 | doub | 1.37Å | 1.41Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
C5 | C13 | sing | 1.47Å | 1.47Å | |
C13 | O15 | doub | 1.21Å | 1.24Å | |
C13 | O17 | sing | 1.35Å | 1.24Å | |
C19 | N21 | doub | 1.30Å | 1.36Å | Aromatic |
C19 | S24 | sing | 1.76Å | 1.74Å | Aromatic |
N21 | N22 | sing | 1.26Å | 1.36Å | Aromatic |
N22 | C23 | doub | 1.30Å | 1.38Å | Aromatic |
C23 | S24 | sing | 1.71Å | 1.70Å | Aromatic |
C23 | N30 | sing | 1.38Å | 1.48Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
O17 | HO17 | sing | 0.97Å | 0.95Å | |
N30 | HN30 | sing | 0.97Å | 1.00Å | |
N30 | HN3A | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.9° | 120.0° |
C1 | C2 | C3 | 120.4° | 120.0° |
C1 | C2 | C19 | 118.9° | 120.0° |
C2 | C1 | H1 | 120.1° | 120.0° |
C1 | C6 | C5 | 119.4° | 120.0° |
C6 | C1 | H1 | 120.1° | 120.0° |
C1 | C6 | H6 | 120.3° | 120.0° |
C3 | C2 | C19 | 120.7° | 120.0° |
C2 | C3 | C4 | 119.9° | 120.0° |
C2 | C3 | H3 | 120.1° | 120.0° |
C2 | C19 | N21 | 128.5° | 126.1° |
C2 | C19 | S24 | 124.0° | 126.1° |
C3 | C4 | C5 | 119.8° | 120.0° |
C4 | C3 | H3 | 120.0° | 120.0° |
C3 | C4 | H4 | 120.1° | 120.0° |
C4 | C5 | C6 | 120.5° | 120.0° |
C4 | C5 | C13 | 118.8° | 120.0° |
C5 | C4 | H4 | 120.1° | 120.0° |
C6 | C5 | C13 | 120.7° | 120.0° |
C5 | C6 | H6 | 120.3° | 120.0° |
C5 | C13 | O15 | 118.9° | 120.0° |
C5 | C13 | O17 | 118.6° | 120.0° |
O15 | C13 | O17 | 122.5° | 120.0° |
C13 | O17 | HO17 | 109.5° | 117.0° |
N21 | C19 | S24 | 107.5° | 107.7° |
C19 | N21 | N22 | 115.6° | 116.4° |
C19 | S24 | C23 | 94.1° | 89.4° |
N21 | N22 | C23 | 114.4° | 117.6° |
N22 | C23 | S24 | 108.4° | 108.9° |
N22 | C23 | N30 | 133.5° | 125.6° |
S24 | C23 | N30 | 118.1° | 125.6° |
C23 | N30 | HN30 | 109.5° | 120.0° |
C23 | N30 | HN3A | 109.4° | 120.0° |
HN30 | N30 | HN3A | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 180.0° | 179.8° |
C1 | C2 | C3 | C19 | 177.5° | 180.0° |
C1 | C2 | C3 | C4 | 2.7° | 0.0° |
C2 | C1 | C6 | C5 | 0.9° | 0.0° |
C1 | C2 | C19 | N21 | 164.9° | 0.0° |
C1 | C2 | C19 | S24 | 14.0° | 179.7° |
C1 | C2 | C3 | H3 | 177.3° | 180.0° |
C2 | C1 | C6 | H6 | 179.1° | 180.0° |
C6 | C1 | C2 | C3 | 2.6° | 0.0° |
C6 | C1 | C2 | C19 | 179.8° | 180.0° |
C1 | C6 | C5 | C4 | 0.7° | 0.0° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | C13 | 179.1° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 1.0° | 0.0° |
C3 | C2 | C19 | N21 | 12.7° | 180.0° |
C3 | C2 | C19 | S24 | 168.4° | 0.2° |
C3 | C2 | C1 | H1 | 177.4° | 179.8° |
C2 | C3 | C4 | H4 | 179.0° | 180.0° |
C19 | C2 | C3 | C4 | 179.8° | 180.0° |
C2 | C19 | N21 | S24 | 179.0° | 179.8° |
C2 | C19 | N21 | N22 | 178.3° | 180.0° |
C2 | C19 | S24 | C23 | 178.3° | 179.9° |
C19 | C2 | C1 | H1 | 0.2° | 0.2° |
C19 | C2 | C3 | H3 | 0.2° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.7° | 0.0° |
C3 | C4 | C5 | C13 | 179.2° | 180.0° |
C4 | C5 | C6 | C13 | 179.9° | 180.0° |
C4 | C5 | C13 | O15 | 174.4° | 0.0° |
C4 | C5 | C13 | O17 | 7.1° | 180.0° |
C5 | C4 | C3 | H3 | 179.0° | 180.0° |
C4 | C5 | C6 | H6 | 179.3° | 180.0° |
C6 | C5 | C13 | O15 | 5.7° | 179.9° |
C6 | C5 | C13 | O17 | 172.8° | 0.0° |
C5 | C6 | C1 | H1 | 179.1° | 179.8° |
C6 | C5 | C4 | H4 | 179.3° | 180.0° |
C5 | C13 | O15 | O17 | 178.5° | 179.9° |
C13 | C5 | C4 | H4 | 0.8° | 0.0° |
C13 | C5 | C6 | H6 | 0.8° | 0.0° |
C5 | C13 | O17 | HO17 | 178.4° | 180.0° |
O15 | C13 | O17 | HO17 | 0.0° | 0.1° |
C19 | N21 | N22 | C23 | 0.2° | 0.0° |
N21 | C19 | S24 | C23 | 0.8° | 0.3° |
S24 | C19 | N21 | N22 | 0.7° | 0.3° |
C19 | S24 | C23 | N22 | 0.7° | 0.3° |
C19 | S24 | C23 | N30 | 178.9° | 179.9° |
N21 | N22 | C23 | S24 | 0.5° | 0.2° |
N21 | N22 | C23 | N30 | 179.1° | 180.0° |
N22 | C23 | S24 | N30 | 179.6° | 179.8° |
N22 | C23 | N30 | HN30 | 0.0° | 0.1° |
N22 | C23 | N30 | HN3A | 120.0° | 180.0° |
S24 | C23 | N30 | HN30 | 179.5° | 179.7° |
S24 | C23 | N30 | HN3A | 60.5° | 0.3° |
C23 | N30 | HN30 | HN3A | 120.0° | 180.0° |
H1 | C1 | C6 | H6 | 0.9° | 0.2° |
H3 | C3 | C4 | H4 | 1.0° | 0.0° |