RO5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C1 | O1 | doub | 1.22Å | 1.22Å | |
C1 | N1 | sing | 1.35Å | 1.33Å | |
C1 | N5 | sing | 1.35Å | 1.31Å | |
N1 | C4 | sing | 1.39Å | 1.32Å | |
C4 | S16 | sing | 1.71Å | 1.74Å | Aromatic |
C4 | N17 | doub | 1.30Å | 1.34Å | Aromatic |
O3 | S2 | doub | 1.42Å | 1.42Å | |
C15 | C14 | doub | 1.33Å | 1.36Å | Aromatic |
C15 | N17 | sing | 1.32Å | 1.30Å | Aromatic |
C14 | BR2 | sing | 1.89Å | 1.91Å | |
C14 | S16 | sing | 1.76Å | 1.73Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
O2 | S2 | doub | 1.42Å | 1.43Å | |
N5 | S2 | sing | 1.66Å | 1.64Å | |
S2 | C11 | sing | 1.76Å | 1.76Å | |
C8 | C20 | sing | 1.51Å | 1.52Å | |
C20 | C21 | sing | 1.53Å | 1.50Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N5 | HA | sing | 0.97Å | 1.00Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C5 | C10 | 119.7° | 120.0° |
C5 | C6 | C11 | 120.5° | 120.0° |
C6 | C5 | H5 | 120.1° | 119.9° |
C5 | C6 | H6 | 119.7° | 120.0° |
C5 | C10 | C8 | 119.5° | 120.0° |
C10 | C5 | H5 | 120.1° | 120.1° |
C5 | C10 | H10 | 120.3° | 120.0° |
C6 | C11 | C12 | 120.1° | 120.0° |
C6 | C11 | S2 | 121.7° | 120.0° |
C11 | C6 | H6 | 119.7° | 120.0° |
C10 | C8 | C12 | 120.4° | 120.0° |
C10 | C8 | C20 | 121.4° | 120.0° |
C8 | C10 | H10 | 120.2° | 120.0° |
O1 | C1 | N1 | 122.7° | 120.0° |
O1 | C1 | N5 | 122.0° | 120.0° |
N1 | C1 | N5 | 115.2° | 120.0° |
C1 | N1 | C4 | 117.3° | 120.0° |
C1 | N1 | H1 | 121.3° | 120.0° |
C1 | N5 | S2 | 126.1° | 120.0° |
C1 | N5 | HA | 117.0° | 120.0° |
N1 | C4 | S16 | 127.7° | 124.9° |
N1 | C4 | N17 | 127.4° | 125.0° |
C4 | N1 | H1 | 121.4° | 120.0° |
S16 | C4 | N17 | 104.7° | 110.1° |
C4 | S16 | C14 | 95.1° | 90.3° |
C4 | N17 | C15 | 118.4° | 117.0° |
O3 | S2 | O2 | 107.3° | 123.1° |
O3 | S2 | N5 | 105.9° | 106.4° |
O3 | S2 | C11 | 113.4° | 106.4° |
C14 | C15 | N17 | 117.1° | 114.5° |
C15 | C14 | BR2 | 130.1° | 126.0° |
C15 | C14 | S16 | 104.6° | 108.1° |
C14 | C15 | H15 | 121.4° | 122.7° |
N17 | C15 | H15 | 121.4° | 122.8° |
BR2 | C14 | S16 | 125.3° | 126.0° |
C11 | C12 | C8 | 119.7° | 120.1° |
C12 | C11 | S2 | 118.2° | 120.1° |
C11 | C12 | H12 | 120.1° | 119.9° |
C12 | C8 | C20 | 118.2° | 120.0° |
C8 | C12 | H12 | 120.1° | 120.0° |
O2 | S2 | N5 | 112.4° | 106.4° |
O2 | S2 | C11 | 107.4° | 106.4° |
N5 | S2 | C11 | 110.5° | 107.2° |
S2 | N5 | HA | 117.0° | 120.0° |
C8 | C20 | C21 | 111.0° | 109.5° |
C8 | C20 | H201 | 109.0° | 109.5° |
C8 | C20 | H202 | 108.6° | 109.5° |
C21 | C20 | H201 | 109.0° | 109.4° |
C21 | C20 | H202 | 108.6° | 109.5° |
C20 | C21 | H211 | 109.5° | 109.6° |
C20 | C21 | H212 | 109.5° | 109.4° |
C20 | C21 | H213 | 109.5° | 109.5° |
H201 | C20 | H202 | 110.7° | 109.4° |
H211 | C21 | H212 | 109.5° | 109.5° |
H211 | C21 | H213 | 109.4° | 109.5° |
H212 | C21 | H213 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C5 | C10 | H5 | 180.0° | 179.7° |
C5 | C6 | C11 | H6 | 180.0° | 179.9° |
C6 | C5 | C10 | C8 | 1.0° | 0.0° |
C5 | C6 | C11 | C12 | 0.9° | 0.1° |
C5 | C6 | C11 | S2 | 179.8° | 179.9° |
C6 | C5 | C10 | H10 | 179.0° | 179.9° |
C10 | C5 | C6 | C11 | 0.2° | 0.1° |
C5 | C10 | C8 | H10 | 180.0° | 179.9° |
C5 | C10 | C8 | C12 | 0.6° | 0.0° |
C5 | C10 | C8 | C20 | 177.5° | 180.0° |
C10 | C5 | C6 | H6 | 179.8° | 179.9° |
C6 | C11 | S2 | O3 | 48.4° | 23.6° |
C6 | C11 | C12 | S2 | 178.9° | 180.0° |
C6 | C11 | C12 | C8 | 1.2° | 0.1° |
C6 | C11 | S2 | O2 | 166.8° | 156.5° |
C6 | C11 | S2 | N5 | 70.3° | 90.0° |
C11 | C6 | C5 | H5 | 179.8° | 179.8° |
C6 | C11 | C12 | H12 | 178.8° | 179.9° |
C10 | C8 | C12 | C11 | 0.4° | 0.0° |
C10 | C8 | C12 | C20 | 178.2° | 179.9° |
C10 | C8 | C20 | C21 | 64.7° | 89.9° |
C8 | C10 | C5 | H5 | 179.0° | 179.7° |
C10 | C8 | C12 | H12 | 179.5° | 179.9° |
C10 | C8 | C20 | H201 | 175.3° | 150.0° |
C10 | C8 | C20 | H202 | 54.7° | 30.1° |
O1 | C1 | N1 | N5 | 179.2° | 179.9° |
O1 | C1 | N1 | C4 | 4.2° | 0.0° |
O1 | C1 | N5 | S2 | 0.3° | 0.1° |
O1 | C1 | N1 | H1 | 175.8° | 179.9° |
O1 | C1 | N5 | HA | 179.8° | 180.0° |
C1 | N1 | C4 | H1 | 180.0° | 179.9° |
C1 | N1 | C4 | S16 | 18.9° | 179.9° |
C1 | N1 | C4 | N17 | 154.5° | 0.3° |
N1 | C1 | N5 | S2 | 179.4° | 180.0° |
N1 | C1 | N5 | HA | 0.6° | 0.1° |
N5 | C1 | N1 | C4 | 176.6° | 179.9° |
C1 | N5 | S2 | O3 | 151.3° | 178.5° |
C1 | N5 | S2 | O2 | 34.5° | 48.6° |
C1 | N5 | S2 | HA | 180.0° | 179.9° |
C1 | N5 | S2 | C11 | 85.5° | 64.9° |
N5 | C1 | N1 | H1 | 3.4° | 0.0° |
N1 | C4 | S16 | N17 | 174.5° | 179.6° |
N1 | C4 | N17 | C15 | 177.4° | 179.9° |
N1 | C4 | S16 | C14 | 176.8° | 179.9° |
C4 | S16 | C14 | C15 | 1.3° | 0.2° |
S16 | C4 | N17 | C15 | 2.9° | 0.3° |
C4 | S16 | C14 | BR2 | 178.5° | 179.8° |
S16 | C4 | N1 | H1 | 161.1° | 0.1° |
C4 | N17 | C15 | C14 | 2.1° | 0.2° |
N17 | C4 | S16 | C14 | 2.3° | 0.3° |
N17 | C4 | N1 | H1 | 25.6° | 179.7° |
C4 | N17 | C15 | H15 | 177.9° | 179.8° |
O3 | S2 | C11 | C12 | 130.5° | 156.4° |
O3 | S2 | O2 | N5 | 116.0° | 123.0° |
O3 | S2 | O2 | C11 | 122.2° | 122.9° |
O3 | S2 | N5 | C11 | 123.1° | 113.6° |
O3 | S2 | N5 | HA | 28.6° | 1.4° |
C14 | C15 | N17 | H15 | 180.0° | 180.0° |
C15 | C14 | BR2 | S16 | 179.7° | 180.0° |
N17 | C15 | C14 | BR2 | 179.9° | 180.0° |
N17 | C15 | C14 | S16 | 0.1° | 0.1° |
BR2 | C14 | C15 | H15 | 0.1° | 0.0° |
S16 | C14 | C15 | H15 | 179.9° | 180.0° |
C11 | C12 | C8 | H12 | 180.0° | 179.9° |
C12 | C11 | S2 | O2 | 12.1° | 23.5° |
C12 | C11 | S2 | N5 | 110.9° | 90.0° |
C11 | C12 | C8 | C20 | 178.7° | 180.0° |
C12 | C11 | C6 | H6 | 179.1° | 180.0° |
C8 | C12 | C11 | S2 | 179.9° | 179.9° |
C12 | C8 | C20 | C21 | 117.1° | 90.0° |
C12 | C8 | C10 | H10 | 179.4° | 179.9° |
C12 | C8 | C20 | H201 | 2.9° | 30.0° |
C12 | C8 | C20 | H202 | 123.5° | 150.0° |
O2 | S2 | N5 | C11 | 120.0° | 113.5° |
O2 | S2 | N5 | HA | 145.5° | 131.5° |
S2 | C11 | C6 | H6 | 0.2° | 0.0° |
C11 | S2 | N5 | HA | 94.5° | 115.0° |
S2 | C11 | C12 | H12 | 0.1° | 0.1° |
C8 | C20 | C21 | H201 | 120.0° | 120.0° |
C8 | C20 | C21 | H202 | 119.4° | 120.0° |
C20 | C8 | C10 | H10 | 2.5° | 0.1° |
C20 | C8 | C12 | H12 | 1.3° | 0.1° |
C8 | C20 | H201 | H202 | 119.4° | 120.0° |
C8 | C20 | C21 | H211 | 21.4° | 180.0° |
C8 | C20 | C21 | H212 | 98.6° | 60.0° |
C8 | C20 | C21 | H213 | 141.4° | 60.0° |
C21 | C20 | H201 | H202 | 119.4° | 119.9° |
C20 | C21 | H211 | H212 | 120.0° | 120.0° |
C20 | C21 | H211 | H213 | 120.0° | 120.0° |
C20 | C21 | H212 | H213 | 120.0° | 120.0° |
H5 | C5 | C6 | H6 | 0.2° | 0.4° |
H5 | C5 | C10 | H10 | 1.0° | 0.2° |
H201 | C20 | C21 | H211 | 141.4° | 60.0° |
H201 | C20 | C21 | H212 | 21.4° | 180.0° |
H201 | C20 | C21 | H213 | 98.6° | 60.1° |
H202 | C20 | C21 | H211 | 97.9° | 59.9° |
H202 | C20 | C21 | H212 | 142.0° | 60.1° |
H202 | C20 | C21 | H213 | 22.0° | 180.0° |
H211 | C21 | H212 | H213 | 119.9° | 120.0° |