A1H1S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
C15 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
C16 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
N3 | C14 | doub | 1.31Å | 1.33Å | Aromatic |
N4 | C14 | sing | 1.35Å | 1.36Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.48Å | |
C13 | S | sing | 1.81Å | 1.83Å | |
S | C12 | sing | 1.76Å | 1.76Å | |
C12 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
C12 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
N2 | C11 | trip | 1.14Å | 1.14Å | |
N5 | C | sing | 1.32Å | 1.35Å | Aromatic |
C11 | C10 | sing | 1.43Å | 1.43Å | |
C10 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C | N | sing | 1.38Å | 1.33Å | |
C | C1 | doub | 1.41Å | 1.41Å | Aromatic |
C3 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.48Å | 1.48Å | |
C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.43Å | 1.43Å | |
C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
C2 | N1 | trip | 1.14Å | 1.14Å | |
C7 | O | sing | 1.36Å | 1.36Å | |
C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.08Å | 1.08Å | |
N | H | sing | 0.97Å | 1.00Å | |
N | H1 | sing | 0.97Å | 1.00Å | |
O | H4 | sing | 0.97Å | 0.95Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C9 | H6 | sing | 1.08Å | 1.08Å | |
N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | N3 | 110.6° | 108.0° |
C15 | C16 | N4 | 105.3° | 106.9° |
C16 | C15 | H9 | 124.7° | 126.0° |
C15 | C16 | H10 | 127.3° | 126.6° |
C15 | N3 | C14 | 105.5° | 109.2° |
N3 | C15 | H9 | 124.7° | 126.0° |
C16 | N4 | C14 | 108.4° | 107.2° |
N4 | C16 | H10 | 127.3° | 126.6° |
C16 | N4 | H11 | 125.8° | 126.4° |
N3 | C14 | N4 | 110.2° | 108.7° |
N3 | C14 | C13 | 122.9° | 125.6° |
N4 | C14 | C13 | 126.9° | 125.6° |
C14 | N4 | H11 | 125.8° | 126.4° |
C14 | C13 | S | 105.5° | 109.5° |
C14 | C13 | H8 | 110.4° | 109.4° |
C14 | C13 | H7 | 110.4° | 109.5° |
C13 | S | C12 | 100.1° | 100.0° |
S | C13 | H8 | 110.5° | 109.5° |
S | C13 | H7 | 110.5° | 109.5° |
S | C12 | N5 | 120.4° | 119.6° |
S | C12 | C10 | 116.5° | 119.6° |
N5 | C12 | C10 | 123.0° | 120.9° |
C12 | N5 | C | 118.9° | 122.2° |
C12 | C10 | C11 | 119.4° | 120.5° |
C12 | C10 | C3 | 119.2° | 119.0° |
N2 | C11 | C10 | 176.6° | 180.0° |
N5 | C | N | 116.8° | 119.5° |
N5 | C | C1 | 121.1° | 120.9° |
C11 | C10 | C3 | 121.2° | 120.5° |
C10 | C3 | C1 | 117.4° | 118.0° |
C10 | C3 | C4 | 120.2° | 121.0° |
C6 | C5 | C4 | 121.1° | 119.9° |
C5 | C6 | C7 | 120.3° | 120.0° |
C6 | C5 | H2 | 119.5° | 120.0° |
C5 | C6 | H3 | 119.9° | 120.0° |
C5 | C4 | C3 | 120.5° | 120.1° |
C5 | C4 | C9 | 117.8° | 119.8° |
C4 | C5 | H2 | 119.5° | 120.0° |
N | C | C1 | 122.1° | 119.5° |
C | N | H | 109.5° | 120.0° |
C | N | H1 | 109.5° | 120.0° |
C | C1 | C3 | 120.3° | 119.0° |
C | C1 | C2 | 120.5° | 120.5° |
C1 | C3 | C4 | 122.4° | 121.0° |
C3 | C1 | C2 | 119.1° | 120.5° |
C3 | C4 | C9 | 121.6° | 120.1° |
C6 | C7 | O | 119.7° | 119.9° |
C6 | C7 | C8 | 119.4° | 120.2° |
C7 | C6 | H3 | 119.8° | 120.0° |
C1 | C2 | N1 | 175.6° | 180.0° |
C4 | C9 | C8 | 121.4° | 119.9° |
C4 | C9 | H6 | 119.3° | 120.1° |
O | C7 | C8 | 120.8° | 119.9° |
C7 | O | H4 | 109.5° | 114.0° |
C7 | C8 | C9 | 119.9° | 120.0° |
C7 | C8 | H5 | 120.1° | 120.0° |
C9 | C8 | H5 | 120.0° | 120.0° |
C8 | C9 | H6 | 119.3° | 120.0° |
H8 | C13 | H7 | 109.5° | 109.5° |
H | N | H1 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | N3 | H9 | 180.0° | 180.0° |
C15 | C16 | N4 | H10 | 180.0° | 180.0° |
C16 | C15 | N3 | C14 | 0.5° | 0.1° |
C15 | C16 | N4 | C14 | 0.0° | 0.0° |
C15 | C16 | N4 | H11 | 180.0° | 180.0° |
N3 | C15 | C16 | N4 | 0.3° | 0.0° |
C15 | N3 | C14 | N4 | 0.5° | 0.0° |
C15 | N3 | C14 | C13 | 177.5° | 179.9° |
N3 | C15 | C16 | H10 | 179.7° | 180.0° |
C16 | N4 | C14 | N3 | 0.3° | 0.0° |
C16 | N4 | C14 | H11 | 180.0° | 180.0° |
C16 | N4 | C14 | C13 | 177.5° | 179.9° |
N4 | C16 | C15 | H9 | 179.7° | 180.0° |
N3 | C14 | N4 | C13 | 177.8° | 180.0° |
N3 | C14 | C13 | S | 41.7° | 89.9° |
N3 | C14 | C13 | H8 | 161.1° | 150.0° |
N3 | C14 | C13 | H7 | 77.7° | 30.0° |
C14 | N3 | C15 | H9 | 179.5° | 180.0° |
N3 | C14 | N4 | H11 | 179.7° | 180.0° |
N4 | C14 | C13 | S | 135.9° | 90.0° |
N4 | C14 | C13 | H8 | 16.5° | 30.0° |
N4 | C14 | C13 | H7 | 104.7° | 150.0° |
C14 | N4 | C16 | H10 | 180.0° | 180.0° |
C14 | C13 | S | H8 | 119.4° | 120.0° |
C14 | C13 | S | H7 | 119.4° | 120.0° |
C14 | C13 | S | C12 | 95.6° | 180.0° |
C14 | C13 | H8 | H7 | 121.8° | 120.0° |
C13 | C14 | N4 | H11 | 2.5° | 0.0° |
C13 | S | C12 | N5 | 1.9° | 0.0° |
C13 | S | C12 | C10 | 174.6° | 179.9° |
S | C13 | H8 | H7 | 121.8° | 120.0° |
S | C12 | N5 | C10 | 176.3° | 180.0° |
S | C12 | N5 | C | 175.3° | 180.0° |
S | C12 | C10 | C11 | 2.4° | 0.3° |
S | C12 | C10 | C3 | 177.0° | 180.0° |
C12 | S | C13 | H8 | 23.8° | 60.0° |
C12 | S | C13 | H7 | 145.0° | 60.0° |
N5 | C12 | C10 | C11 | 174.0° | 179.7° |
N5 | C12 | C10 | C3 | 0.6° | 0.0° |
C12 | N5 | C | N | 176.4° | 179.8° |
C12 | N5 | C | C1 | 2.0° | 0.2° |
C12 | C10 | C11 | N2 | 162.4° | 133.9° |
C10 | C12 | N5 | C | 0.9° | 0.0° |
C12 | C10 | C11 | C3 | 174.5° | 179.7° |
C12 | C10 | C3 | C1 | 1.0° | 0.3° |
C12 | C10 | C3 | C4 | 177.9° | 179.7° |
N2 | C11 | C10 | C3 | 12.1° | 46.4° |
N5 | C | N | C1 | 178.4° | 179.5° |
N5 | C | C1 | C3 | 1.6° | 0.5° |
N5 | C | C1 | C2 | 176.4° | 179.5° |
N5 | C | N | H | 0.0° | 179.5° |
N5 | C | N | H1 | 120.0° | 0.5° |
C11 | C10 | C3 | C1 | 173.6° | 179.9° |
C11 | C10 | C3 | C4 | 7.5° | 0.0° |
C10 | C3 | C4 | C5 | 35.1° | 65.3° |
C10 | C3 | C1 | C | 0.1° | 0.5° |
C10 | C3 | C1 | C4 | 178.9° | 180.0° |
C10 | C3 | C1 | C2 | 178.0° | 179.5° |
C10 | C3 | C4 | C9 | 142.0° | 115.0° |
C6 | C5 | C4 | H2 | 180.0° | 180.0° |
C6 | C5 | C4 | C3 | 175.7° | 179.7° |
C5 | C6 | C7 | H3 | 180.0° | 180.0° |
C6 | C5 | C4 | C9 | 1.5° | 0.0° |
C5 | C6 | C7 | O | 178.1° | 180.0° |
C5 | C6 | C7 | C8 | 0.6° | 0.0° |
C5 | C4 | C3 | C1 | 143.7° | 114.7° |
C5 | C4 | C3 | C9 | 177.1° | 179.7° |
C4 | C5 | C6 | C7 | 0.6° | 0.0° |
C5 | C4 | C9 | C8 | 1.2° | 0.0° |
C4 | C5 | C6 | H3 | 179.4° | 180.0° |
C5 | C4 | C9 | H6 | 178.8° | 180.0° |
N | C | C1 | C3 | 176.7° | 180.0° |
N | C | C1 | C2 | 5.2° | 0.0° |
C | N | H | H1 | 120.0° | 180.0° |
C | C1 | C3 | C2 | 178.1° | 180.0° |
C | C1 | C3 | C4 | 179.0° | 179.5° |
C | C1 | C2 | N1 | 176.6° | 121.3° |
C1 | C | N | H | 178.4° | 0.0° |
C1 | C | N | H1 | 58.4° | 180.0° |
C1 | C3 | C4 | C9 | 39.2° | 65.0° |
C3 | C1 | C2 | N1 | 5.3° | 58.7° |
C4 | C3 | C1 | C2 | 0.9° | 0.5° |
C3 | C4 | C9 | C8 | 175.9° | 179.7° |
C3 | C4 | C5 | H2 | 4.3° | 0.3° |
C3 | C4 | C9 | H6 | 4.0° | 0.3° |
C6 | C7 | O | C8 | 178.7° | 180.0° |
C6 | C7 | C8 | C9 | 0.9° | 0.0° |
C7 | C6 | C5 | H2 | 179.4° | 180.0° |
C6 | C7 | C8 | H5 | 179.1° | 180.0° |
C6 | C7 | O | H4 | 180.0° | 90.0° |
C4 | C9 | C8 | C7 | 0.0° | 0.0° |
C4 | C9 | C8 | H6 | 180.0° | 180.0° |
C9 | C4 | C5 | H2 | 178.5° | 180.0° |
C4 | C9 | C8 | H5 | 180.0° | 179.9° |
O | C7 | C8 | C9 | 177.8° | 180.0° |
O | C7 | C6 | H3 | 1.9° | 0.0° |
O | C7 | C8 | H5 | 2.1° | 0.0° |
C7 | C8 | C9 | H5 | 180.0° | 179.9° |
C8 | C7 | C6 | H3 | 179.4° | 180.0° |
C8 | C7 | O | H4 | 1.3° | 90.0° |
C7 | C8 | C9 | H6 | 180.0° | 180.0° |
H2 | C5 | C6 | H3 | 0.6° | 0.0° |
H5 | C8 | C9 | H6 | 0.0° | 0.1° |
H9 | C15 | C16 | H10 | 0.3° | 0.0° |
H10 | C16 | N4 | H11 | 0.0° | 0.0° |