FRV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
C1 | C20 | sing | 1.48Å | 1.48Å | Aromatic |
N2 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
C3 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
C3 | N7 | sing | 1.36Å | 1.36Å | |
N4 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
C5 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
N7 | C8 | sing | 1.41Å | 1.41Å | |
C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
C8 | C13 | doub | 1.44Å | 1.44Å | Aromatic |
C9 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.42Å | 1.42Å | Aromatic |
C11 | S14 | sing | 1.72Å | 1.72Å | |
C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
S14 | N15 | sing | 1.77Å | 1.77Å | |
S14 | O29 | doub | 1.45Å | 1.45Å | |
S14 | O30 | doub | 1.45Å | 1.45Å | |
N15 | C16 | sing | 1.44Å | 1.44Å | |
C20 | N21 | sing | 1.40Å | 1.40Å | Aromatic |
C20 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
N21 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
N21 | C25 | sing | 1.50Å | 1.50Å | |
C22 | N23 | doub | 1.30Å | 1.30Å | Aromatic |
C22 | C28 | sing | 1.52Å | 1.52Å | |
N23 | C24 | sing | 1.34Å | 1.34Å | Aromatic |
C25 | C26 | sing | 1.54Å | 1.54Å | |
C25 | C30 | sing | 1.50Å | 1.50Å | |
C26 | C30 | sing | 1.53Å | 1.53Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
N7 | H7 | sing | 1.00Å | 1.00Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
N15 | H15 | sing | 1.00Å | 1.00Å | |
C16 | H161 | sing | 1.10Å | 1.10Å | |
C16 | H162 | sing | 1.10Å | 1.10Å | |
C16 | H163 | sing | 1.10Å | 1.10Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.10Å | 1.10Å | |
C28 | H281 | sing | 1.10Å | 1.10Å | |
C28 | H282 | sing | 1.10Å | 1.10Å | |
C28 | H283 | sing | 1.10Å | 1.10Å | |
C26 | H261 | sing | 1.10Å | 1.10Å | |
C26 | H262 | sing | 1.10Å | 1.10Å | |
C30 | H301 | sing | 1.10Å | 1.10Å | |
C30 | H302 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | C6 | 117.7° | 117.7° |
N2 | C1 | C20 | 116.4° | 116.4° |
C1 | N2 | C3 | 124.6° | 124.6° |
C6 | C1 | C20 | 125.9° | 125.9° |
C1 | C6 | C5 | 118.4° | 118.4° |
C1 | C6 | H6 | 120.8° | 120.8° |
C1 | C20 | N21 | 135.2° | 135.2° |
C1 | C20 | C24 | 119.4° | 119.4° |
N2 | C3 | N4 | 116.8° | 116.8° |
N2 | C3 | N7 | 118.3° | 118.3° |
N4 | C3 | N7 | 124.9° | 124.9° |
C3 | N4 | C5 | 123.2° | 123.2° |
C3 | N7 | C8 | 129.5° | 129.5° |
C3 | N7 | H7 | 115.2° | 115.2° |
N4 | C5 | C6 | 119.2° | 119.2° |
N4 | C5 | H5 | 120.4° | 120.4° |
C5 | C6 | H6 | 120.8° | 120.8° |
C6 | C5 | H5 | 120.4° | 120.4° |
N7 | C8 | C9 | 120.0° | 120.0° |
N7 | C8 | C13 | 121.5° | 121.5° |
C8 | N7 | H7 | 115.2° | 115.2° |
C9 | C8 | C13 | 118.5° | 118.5° |
C8 | C9 | C10 | 121.2° | 121.2° |
C8 | C9 | H9 | 119.4° | 119.4° |
C8 | C13 | C12 | 120.3° | 120.3° |
C8 | C13 | H13 | 119.9° | 119.9° |
C9 | C10 | C11 | 120.2° | 120.2° |
C10 | C9 | H9 | 119.4° | 119.4° |
C9 | C10 | H10 | 119.9° | 119.9° |
C10 | C11 | C12 | 120.0° | 120.0° |
C10 | C11 | S14 | 119.6° | 119.6° |
C11 | C10 | H10 | 119.9° | 119.9° |
C12 | C11 | S14 | 120.4° | 120.4° |
C11 | C12 | C13 | 119.8° | 119.8° |
C11 | C12 | H12 | 120.1° | 120.1° |
C11 | S14 | N15 | 110.6° | 110.6° |
C11 | S14 | O29 | 109.8° | 109.8° |
C11 | S14 | O30 | 108.1° | 108.1° |
C12 | C13 | H13 | 119.8° | 119.8° |
C13 | C12 | H12 | 120.1° | 120.1° |
N15 | S14 | O29 | 109.9° | 109.9° |
N15 | S14 | O30 | 108.5° | 108.5° |
S14 | N15 | C16 | 113.0° | 113.0° |
S14 | N15 | H15 | 108.3° | 108.3° |
O29 | S14 | O30 | 109.9° | 109.9° |
C16 | N15 | H15 | 108.3° | 108.3° |
N15 | C16 | H161 | 109.5° | 109.5° |
N15 | C16 | H162 | 109.5° | 109.5° |
N15 | C16 | H163 | 109.5° | 109.5° |
N21 | C20 | C24 | 105.4° | 105.4° |
C20 | N21 | C22 | 105.2° | 105.2° |
C20 | N21 | C25 | 134.7° | 134.7° |
C20 | C24 | N23 | 110.1° | 110.1° |
C20 | C24 | H24 | 124.9° | 124.9° |
C22 | N21 | C25 | 120.1° | 120.1° |
N21 | C22 | N23 | 111.2° | 111.2° |
N21 | C22 | C28 | 126.8° | 126.8° |
N21 | C25 | C26 | 116.1° | 116.1° |
N21 | C25 | C30 | 134.3° | 134.3° |
N21 | C25 | H25 | 83.9° | 83.9° |
N23 | C22 | C28 | 122.0° | 122.0° |
C22 | N23 | C24 | 108.1° | 108.1° |
C22 | C28 | H281 | 109.5° | 109.5° |
C22 | C28 | H282 | 109.5° | 109.5° |
C22 | C28 | H283 | 109.5° | 109.5° |
N23 | C24 | H24 | 125.0° | 125.0° |
C26 | C25 | C30 | 60.6° | 60.6° |
C25 | C26 | C30 | 58.6° | 58.6° |
C26 | C25 | H25 | 143.6° | 143.5° |
C25 | C26 | H261 | 131.7° | 131.7° |
C25 | C26 | H262 | 136.7° | 136.7° |
C25 | C30 | C26 | 60.8° | 60.8° |
C30 | C25 | H25 | 127.4° | 127.4° |
C25 | C30 | H301 | 130.4° | 130.4° |
C25 | C30 | H302 | 135.6° | 135.5° |
C30 | C26 | H261 | 131.7° | 131.7° |
C30 | C26 | H262 | 136.7° | 136.7° |
C26 | C30 | H301 | 130.4° | 130.4° |
C26 | C30 | H302 | 135.5° | 135.6° |
H161 | C16 | H162 | 109.5° | 109.5° |
H161 | C16 | H163 | 109.4° | 109.4° |
H162 | C16 | H163 | 109.5° | 109.5° |
H281 | C28 | H282 | 109.5° | 109.5° |
H281 | C28 | H283 | 109.4° | 109.4° |
H282 | C28 | H283 | 109.5° | 109.5° |
H261 | C26 | H262 | 73.7° | 73.7° |
H301 | C30 | H302 | 75.4° | 75.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | C6 | C20 | 178.6° | 178.6° |
C1 | N2 | C3 | N4 | 0.4° | 0.4° |
C1 | N2 | C3 | N7 | 179.4° | 179.4° |
N2 | C1 | C6 | C5 | 0.2° | 0.2° |
N2 | C1 | C20 | N21 | 163.2° | 163.2° |
N2 | C1 | C20 | C24 | 15.7° | 15.7° |
N2 | C1 | C6 | H6 | 179.8° | 179.8° |
C6 | C1 | N2 | C3 | 0.3° | 0.3° |
C1 | C6 | C5 | N4 | 0.3° | 0.3° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C6 | C1 | C20 | N21 | 18.2° | 18.2° |
C6 | C1 | C20 | C24 | 162.8° | 162.8° |
C1 | C6 | C5 | H5 | 179.8° | 179.8° |
C20 | C1 | N2 | C3 | 179.0° | 179.0° |
C20 | C1 | C6 | C5 | 178.8° | 178.8° |
C1 | C20 | N21 | C24 | 179.1° | 179.1° |
C1 | C20 | N21 | C22 | 179.8° | 179.8° |
C1 | C20 | N21 | C25 | 1.2° | 1.2° |
C1 | C20 | C24 | N23 | 179.9° | 179.9° |
C20 | C1 | C6 | H6 | 1.2° | 1.2° |
C1 | C20 | C24 | H24 | 0.1° | 0.1° |
N2 | C3 | N4 | N7 | 179.7° | 179.7° |
N2 | C3 | N4 | C5 | 0.4° | 0.4° |
N2 | C3 | N7 | C8 | 21.2° | 21.2° |
N2 | C3 | N7 | H7 | 158.8° | 158.8° |
C3 | N4 | C5 | C6 | 0.3° | 0.3° |
N4 | C3 | N7 | C8 | 159.1° | 159.1° |
N4 | C3 | N7 | H7 | 20.9° | 20.9° |
C3 | N4 | C5 | H5 | 179.7° | 179.7° |
N7 | C3 | N4 | C5 | 179.4° | 179.4° |
C3 | N7 | C8 | H7 | 180.0° | 180.0° |
C3 | N7 | C8 | C9 | 179.2° | 179.2° |
C3 | N7 | C8 | C13 | 0.0° | 0.0° |
N4 | C5 | C6 | H5 | 180.0° | 180.0° |
N4 | C5 | C6 | H6 | 179.7° | 179.7° |
N7 | C8 | C9 | C13 | 179.3° | 179.3° |
N7 | C8 | C9 | C10 | 178.8° | 178.8° |
N7 | C8 | C13 | C12 | 178.8° | 178.8° |
N7 | C8 | C9 | H9 | 1.2° | 1.2° |
N7 | C8 | C13 | H13 | 1.2° | 1.2° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.1° | 0.1° |
C9 | C8 | C13 | C12 | 0.5° | 0.5° |
C9 | C8 | N7 | H7 | 0.8° | 0.8° |
C9 | C8 | C13 | H13 | 179.6° | 179.6° |
C8 | C9 | C10 | H10 | 179.9° | 179.9° |
C13 | C8 | C9 | C10 | 0.5° | 0.5° |
C8 | C13 | C12 | C11 | 0.1° | 0.1° |
C8 | C13 | C12 | H13 | 180.0° | 180.0° |
C13 | C8 | N7 | H7 | 180.0° | 180.0° |
C13 | C8 | C9 | H9 | 179.6° | 179.5° |
C8 | C13 | C12 | H12 | 180.0° | 180.0° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 0.3° | 0.3° |
C9 | C10 | C11 | S14 | 179.7° | 179.7° |
C10 | C11 | C12 | S14 | 179.9° | 179.9° |
C10 | C11 | C12 | C13 | 0.3° | 0.3° |
C10 | C11 | S14 | N15 | 150.6° | 150.6° |
C10 | C11 | S14 | O29 | 29.1° | 29.1° |
C10 | C11 | S14 | O30 | 90.7° | 90.7° |
C11 | C10 | C9 | H9 | 179.9° | 179.9° |
C10 | C11 | C12 | H12 | 179.6° | 179.6° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C12 | C11 | S14 | N15 | 29.3° | 29.3° |
C12 | C11 | S14 | O29 | 150.8° | 150.8° |
C12 | C11 | S14 | O30 | 89.4° | 89.4° |
C11 | C12 | C13 | H13 | 180.0° | 180.0° |
C12 | C11 | C10 | H10 | 179.7° | 179.7° |
S14 | C11 | C12 | C13 | 179.7° | 179.7° |
C11 | S14 | N15 | O29 | 121.4° | 121.4° |
C11 | S14 | N15 | O30 | 118.4° | 118.4° |
C11 | S14 | O29 | O30 | 118.7° | 118.7° |
C11 | S14 | N15 | C16 | 80.8° | 80.8° |
S14 | C11 | C10 | H10 | 0.3° | 0.3° |
S14 | C11 | C12 | H12 | 0.3° | 0.3° |
C11 | S14 | N15 | H15 | 159.2° | 159.2° |
N15 | S14 | O29 | O30 | 119.3° | 119.3° |
S14 | N15 | C16 | H15 | 120.0° | 120.0° |
S14 | N15 | C16 | H161 | 141.7° | 141.7° |
S14 | N15 | C16 | H162 | 21.7° | 21.7° |
S14 | N15 | C16 | H163 | 98.3° | 98.3° |
O29 | S14 | N15 | C16 | 40.6° | 40.6° |
O29 | S14 | N15 | H15 | 79.3° | 79.3° |
O30 | S14 | N15 | C16 | 160.8° | 160.8° |
O30 | S14 | N15 | H15 | 40.8° | 40.8° |
N15 | C16 | H161 | H162 | 120.0° | 120.0° |
N15 | C16 | H161 | H163 | 120.0° | 120.0° |
N15 | C16 | H162 | H163 | 120.0° | 120.0° |
C20 | N21 | C22 | C25 | 179.2° | 179.2° |
C20 | N21 | C22 | N23 | 0.7° | 0.7° |
C20 | N21 | C22 | C28 | 179.7° | 179.7° |
N21 | C20 | C24 | N23 | 0.6° | 0.6° |
C20 | N21 | C25 | C26 | 51.2° | 51.2° |
C20 | N21 | C25 | C30 | 22.2° | 22.2° |
N21 | C20 | C24 | H24 | 179.4° | 179.4° |
C20 | N21 | C25 | H25 | 160.7° | 160.7° |
C24 | C20 | N21 | C22 | 0.8° | 0.8° |
C24 | C20 | N21 | C25 | 179.7° | 179.7° |
C20 | C24 | N23 | C22 | 0.2° | 0.2° |
C20 | C24 | N23 | H24 | 180.0° | 180.0° |
N21 | C22 | N23 | C28 | 179.7° | 179.7° |
N21 | C22 | N23 | C24 | 0.3° | 0.3° |
C22 | N21 | C25 | C26 | 129.9° | 129.9° |
C22 | N21 | C25 | C30 | 156.7° | 156.7° |
C22 | N21 | C25 | H25 | 18.2° | 18.1° |
N21 | C22 | C28 | H281 | 119.1° | 119.1° |
N21 | C22 | C28 | H282 | 0.9° | 0.9° |
N21 | C22 | C28 | H283 | 120.9° | 120.9° |
C25 | N21 | C22 | N23 | 179.8° | 179.8° |
C25 | N21 | C22 | C28 | 0.5° | 0.5° |
N21 | C25 | C26 | C30 | 128.0° | 128.0° |
N21 | C25 | C26 | H25 | 117.7° | 117.8° |
N21 | C25 | C30 | H25 | 123.9° | 124.0° |
N21 | C25 | C26 | H261 | 8.0° | 8.0° |
N21 | C25 | C26 | H262 | 105.4° | 105.4° |
N21 | C25 | C30 | H301 | 141.0° | 141.0° |
N21 | C25 | C30 | H302 | 27.7° | 27.8° |
C22 | N23 | C24 | H24 | 179.8° | 179.8° |
N23 | C22 | C28 | H281 | 61.3° | 61.3° |
N23 | C22 | C28 | H282 | 178.7° | 178.7° |
N23 | C22 | C28 | H283 | 58.7° | 58.7° |
C28 | C22 | N23 | C24 | 179.9° | 179.9° |
C22 | C28 | H281 | H282 | 120.0° | 120.0° |
C22 | C28 | H281 | H283 | 120.0° | 120.0° |
C22 | C28 | H282 | H283 | 120.0° | 120.0° |
C26 | C25 | C30 | H25 | 137.0° | 137.0° |
C25 | C26 | C30 | H261 | 120.0° | 120.0° |
C25 | C26 | C30 | H262 | 126.6° | 126.6° |
C25 | C26 | H261 | H262 | 139.1° | 139.1° |
C26 | C25 | C30 | H301 | 120.0° | 120.0° |
C26 | C25 | C30 | H302 | 126.7° | 126.8° |
C25 | C30 | H301 | H302 | 138.3° | 138.3° |
C30 | C26 | H261 | H262 | 139.1° | 139.1° |
C26 | C30 | H301 | H302 | 138.3° | 138.3° |
H6 | C6 | C5 | H5 | 0.2° | 0.2° |
H9 | C9 | C10 | H10 | 0.0° | 0.1° |
H13 | C13 | C12 | H12 | 0.0° | 0.0° |
H15 | N15 | C16 | H161 | 98.3° | 98.3° |
H15 | N15 | C16 | H162 | 141.6° | 141.6° |
H15 | N15 | C16 | H163 | 21.6° | 21.6° |
H161 | C16 | H162 | H163 | 119.9° | 119.9° |
H25 | C25 | C26 | H261 | 125.8° | 125.8° |
H25 | C25 | C26 | H262 | 12.3° | 12.3° |
H25 | C25 | C30 | H301 | 17.1° | 17.0° |
H25 | C25 | C30 | H302 | 96.2° | 96.2° |
H281 | C28 | H282 | H283 | 120.0° | 120.0° |
H261 | C26 | C30 | H301 | 120.0° | 120.0° |
H261 | C26 | C30 | H302 | 6.8° | 6.8° |
H262 | C26 | C30 | H301 | 6.6° | 6.6° |
H262 | C26 | C30 | H302 | 106.7° | 106.7° |