A1ANV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.53Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C1 | C3 | sing | 1.53Å | 1.54Å | |
N | C3 | sing | 1.47Å | 1.46Å | |
C4 | N | sing | 1.38Å | 1.36Å | |
C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
C5 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
C6 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
N3 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
S | C7 | sing | 1.76Å | 1.74Å | |
C8 | S | sing | 1.81Å | 1.75Å | |
O | S | doub | 1.42Å | 1.44Å | |
O1 | S | doub | 1.42Å | 1.44Å | |
C7 | C9 | doub | 1.34Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.46Å | 1.42Å | Aromatic |
C10 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
C6 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
C3 | C11 | sing | 1.51Å | 1.52Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | S1 | sing | 1.77Å | 1.75Å | |
O2 | S1 | doub | 1.42Å | 1.44Å | |
S1 | O3 | doub | 1.42Å | 1.43Å | |
C17 | S1 | sing | 1.82Å | 1.76Å | |
C18 | C17 | sing | 1.54Å | 1.52Å | |
C19 | C18 | sing | 1.52Å | 1.51Å | |
C14 | C19 | sing | 1.50Å | 1.51Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C5 | H10 | sing | 1.08Å | 1.08Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
C19 | H23 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H17 | sing | 1.08Å | 1.08Å | |
C3 | H | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
N | H9 | sing | 0.97Å | 1.00Å | |
C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | C2 | 109.0° | 109.5° |
C | C1 | C3 | 111.8° | 109.5° |
C | C1 | H5 | 108.6° | 109.5° |
C1 | C | H3 | 109.5° | 109.5° |
C1 | C | H2 | 109.5° | 109.5° |
C1 | C | H4 | 109.5° | 109.5° |
C2 | C1 | C3 | 110.5° | 109.5° |
C2 | C1 | H5 | 108.4° | 109.4° |
C1 | C2 | H7 | 109.5° | 109.5° |
C1 | C2 | H8 | 109.5° | 109.4° |
C1 | C2 | H6 | 109.4° | 109.4° |
C1 | C3 | N | 109.4° | 109.4° |
C1 | C3 | C11 | 113.0° | 109.5° |
C1 | C3 | H | 106.9° | 109.5° |
C3 | C1 | H5 | 108.4° | 109.5° |
C3 | N | C4 | 125.3° | 120.0° |
N | C3 | C11 | 112.2° | 109.5° |
N | C3 | H | 107.9° | 109.5° |
C3 | N | H9 | 105.4° | 120.0° |
N | C4 | N1 | 119.0° | 120.9° |
N | C4 | C10 | 121.2° | 120.8° |
C4 | N | H9 | 105.4° | 120.0° |
C4 | N1 | C5 | 117.4° | 121.1° |
N1 | C4 | C10 | 119.7° | 118.3° |
N1 | C5 | N2 | 128.6° | 122.7° |
N1 | C5 | H10 | 115.7° | 118.7° |
C5 | N2 | C6 | 112.8° | 120.7° |
N2 | C5 | H10 | 115.7° | 118.6° |
N2 | C6 | N3 | 125.0° | 134.3° |
N2 | C6 | C10 | 125.6° | 118.5° |
C6 | N3 | C7 | 107.1° | 110.0° |
N3 | C6 | C10 | 109.4° | 107.2° |
C6 | N3 | H1 | 126.5° | 125.0° |
N3 | C7 | S | 120.6° | 125.1° |
N3 | C7 | C9 | 110.8° | 109.8° |
C7 | N3 | H1 | 126.5° | 125.0° |
C7 | S | C8 | 104.3° | 104.5° |
C7 | S | O | 109.1° | 104.3° |
C7 | S | O1 | 106.6° | 104.3° |
S | C7 | C9 | 128.5° | 125.1° |
C8 | S | O | 108.7° | 110.5° |
C8 | S | O1 | 108.7° | 110.5° |
S | C8 | H13 | 109.5° | 109.5° |
S | C8 | H12 | 109.4° | 109.5° |
S | C8 | H11 | 109.5° | 109.5° |
O | S | O1 | 118.5° | 121.0° |
C7 | C9 | C10 | 105.2° | 106.8° |
C7 | C9 | H14 | 127.4° | 126.6° |
C9 | C10 | C4 | 136.7° | 135.2° |
C9 | C10 | C6 | 107.5° | 106.2° |
C10 | C9 | H14 | 127.4° | 126.6° |
C4 | C10 | C6 | 115.8° | 118.7° |
C3 | C11 | C12 | 121.0° | 120.3° |
C3 | C11 | C16 | 121.0° | 120.3° |
C11 | C3 | H | 107.1° | 109.5° |
C11 | C12 | C13 | 120.9° | 119.9° |
C12 | C11 | C16 | 118.0° | 119.4° |
C11 | C12 | H15 | 119.5° | 120.1° |
C12 | C13 | C14 | 122.1° | 121.0° |
C12 | C13 | H16 | 119.0° | 119.5° |
C13 | C12 | H15 | 119.6° | 120.1° |
C13 | C14 | C15 | 116.5° | 118.8° |
C13 | C14 | C19 | 119.6° | 116.5° |
C14 | C13 | H16 | 119.0° | 119.5° |
C14 | C15 | C16 | 121.7° | 120.2° |
C14 | C15 | S1 | 121.5° | 121.9° |
C15 | C14 | C19 | 123.9° | 124.7° |
C15 | C16 | C11 | 120.7° | 120.7° |
C16 | C15 | S1 | 116.8° | 117.9° |
C15 | C16 | H17 | 119.6° | 119.7° |
C11 | C16 | H17 | 119.6° | 119.7° |
C15 | S1 | O2 | 108.2° | 104.4° |
C15 | S1 | O3 | 107.7° | 104.4° |
C15 | S1 | C17 | 104.4° | 103.7° |
O2 | S1 | O3 | 117.1° | 121.2° |
O2 | S1 | C17 | 108.6° | 110.7° |
O3 | S1 | C17 | 110.1° | 110.6° |
S1 | C17 | C18 | 109.3° | 107.0° |
S1 | C17 | H18 | 109.5° | 109.9° |
S1 | C17 | H19 | 109.5° | 110.0° |
C17 | C18 | C19 | 110.3° | 109.1° |
C18 | C17 | H18 | 109.5° | 109.9° |
C18 | C17 | H19 | 109.5° | 110.0° |
C17 | C18 | H21 | 109.3° | 109.6° |
C17 | C18 | H20 | 109.2° | 109.6° |
C18 | C19 | C14 | 113.1° | 113.8° |
C19 | C18 | H21 | 109.3° | 109.5° |
C19 | C18 | H20 | 109.3° | 109.6° |
C18 | C19 | H22 | 108.6° | 108.6° |
C18 | C19 | H23 | 108.5° | 108.6° |
C14 | C19 | H22 | 108.5° | 108.6° |
C14 | C19 | H23 | 108.5° | 108.6° |
H13 | C8 | H12 | 109.4° | 109.5° |
H13 | C8 | H11 | 109.5° | 109.5° |
H12 | C8 | H11 | 109.5° | 109.5° |
H18 | C17 | H19 | 109.5° | 110.0° |
H21 | C18 | H20 | 109.5° | 109.5° |
H22 | C19 | H23 | 109.5° | 108.6° |
H7 | C2 | H8 | 109.5° | 109.5° |
H7 | C2 | H6 | 109.5° | 109.5° |
H8 | C2 | H6 | 109.5° | 109.4° |
H3 | C | H2 | 109.5° | 109.5° |
H3 | C | H4 | 109.5° | 109.4° |
H2 | C | H4 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | C2 | C3 | 123.2° | 120.0° |
C | C1 | C2 | H5 | 118.0° | 120.0° |
C | C1 | C3 | H5 | 119.7° | 120.0° |
C | C1 | C3 | N | 179.7° | 60.0° |
C | C1 | C3 | C11 | 53.9° | 60.0° |
C | C1 | C3 | H | 63.6° | 180.0° |
C | C1 | C2 | H7 | 180.0° | 60.0° |
C | C1 | C2 | H8 | 60.0° | 180.0° |
C | C1 | C2 | H6 | 60.0° | 60.1° |
C1 | C | H3 | H2 | 120.0° | 120.0° |
C1 | C | H3 | H4 | 120.0° | 120.0° |
C1 | C | H2 | H4 | 120.0° | 120.0° |
C2 | C1 | C3 | H5 | 118.7° | 119.9° |
C2 | C1 | C3 | N | 58.7° | 60.0° |
C2 | C1 | C3 | C11 | 175.5° | 180.0° |
C2 | C1 | C3 | H | 58.0° | 60.0° |
C1 | C2 | H7 | H8 | 120.0° | 120.0° |
C1 | C2 | H7 | H6 | 120.0° | 120.0° |
C1 | C2 | H8 | H6 | 120.0° | 119.9° |
C2 | C1 | C | H3 | 180.0° | 180.0° |
C2 | C1 | C | H2 | 60.0° | 59.9° |
C2 | C1 | C | H4 | 60.0° | 60.0° |
C1 | C3 | N | C11 | 126.3° | 120.0° |
C1 | C3 | N | H | 116.0° | 120.0° |
C1 | C3 | N | C4 | 144.3° | 85.1° |
C1 | C3 | C11 | H | 117.5° | 120.0° |
C1 | C3 | C11 | C12 | 109.2° | 80.0° |
C1 | C3 | C11 | C16 | 73.2° | 100.1° |
C3 | C1 | C2 | H7 | 56.7° | 180.0° |
C3 | C1 | C2 | H8 | 176.8° | 59.9° |
C3 | C1 | C2 | H6 | 63.2° | 60.0° |
C3 | C1 | C | H3 | 57.6° | 60.0° |
C3 | C1 | C | H2 | 62.5° | 180.0° |
C3 | C1 | C | H4 | 177.6° | 60.0° |
C1 | C3 | N | H9 | 93.5° | 95.0° |
C3 | N | C4 | H9 | 122.1° | 179.9° |
C3 | N | C4 | N1 | 16.8° | 0.1° |
C3 | N | C4 | C10 | 167.0° | 180.0° |
N | C3 | C11 | H | 118.2° | 120.0° |
N | C3 | C11 | C12 | 126.5° | 40.0° |
N | C3 | C11 | C16 | 51.1° | 140.0° |
N | C3 | C1 | H5 | 60.0° | 180.0° |
N | C4 | N1 | C10 | 176.2° | 180.0° |
N | C4 | N1 | C5 | 175.6° | 180.0° |
N | C4 | C10 | C9 | 5.4° | 0.0° |
N | C4 | C10 | C6 | 174.2° | 180.0° |
C4 | N | C3 | C11 | 89.4° | 155.0° |
C4 | N | C3 | H | 28.3° | 34.9° |
C4 | N1 | C5 | N2 | 1.8° | 0.0° |
N1 | C4 | C10 | C9 | 178.5° | 180.0° |
N1 | C4 | C10 | C6 | 1.9° | 0.1° |
C4 | N1 | C5 | H10 | 178.3° | 180.0° |
N1 | C4 | N | H9 | 138.9° | 180.0° |
N1 | C5 | N2 | H10 | 180.0° | 180.0° |
N1 | C5 | N2 | C6 | 2.4° | 0.0° |
C5 | N1 | C4 | C10 | 0.6° | 0.0° |
C5 | N2 | C6 | N3 | 177.2° | 179.9° |
C5 | N2 | C6 | C10 | 0.7° | 0.0° |
N2 | C6 | N3 | C10 | 178.2° | 179.9° |
N2 | C6 | N3 | C7 | 179.0° | 180.0° |
N2 | C6 | C10 | C9 | 179.0° | 180.0° |
N2 | C6 | C10 | C4 | 1.2° | 0.0° |
N2 | C6 | N3 | H1 | 0.9° | 0.0° |
C6 | N2 | C5 | H10 | 177.7° | 180.0° |
C6 | N3 | C7 | H1 | 180.0° | 180.0° |
C6 | N3 | C7 | S | 178.9° | 180.0° |
C6 | N3 | C7 | C9 | 0.5° | 0.1° |
N3 | C6 | C10 | C9 | 0.8° | 0.1° |
N3 | C6 | C10 | C4 | 179.4° | 180.0° |
N3 | C7 | S | C9 | 178.1° | 179.9° |
N3 | C7 | S | C8 | 91.4° | 90.0° |
N3 | C7 | S | O | 24.6° | 153.9° |
N3 | C7 | S | O1 | 153.6° | 26.1° |
N3 | C7 | C9 | C10 | 0.0° | 0.1° |
C7 | N3 | C6 | C10 | 0.8° | 0.1° |
N3 | C7 | C9 | H14 | 180.0° | 180.0° |
C7 | S | C8 | O | 116.3° | 111.6° |
C7 | S | C8 | O1 | 113.4° | 111.6° |
C7 | S | O | O1 | 122.1° | 116.7° |
S | C7 | C9 | C10 | 178.2° | 180.0° |
S | C7 | N3 | H1 | 1.1° | 0.0° |
C7 | S | C8 | H13 | 180.0° | 60.0° |
C7 | S | C8 | H12 | 60.0° | 180.0° |
C7 | S | C8 | H11 | 60.0° | 60.0° |
S | C7 | C9 | H14 | 1.8° | 0.1° |
C8 | S | O | O1 | 124.7° | 131.5° |
C8 | S | C7 | C9 | 90.5° | 90.1° |
S | C8 | H13 | H12 | 120.0° | 120.0° |
S | C8 | H13 | H11 | 120.0° | 120.0° |
S | C8 | H12 | H11 | 120.0° | 120.0° |
O | S | C7 | C9 | 153.4° | 26.0° |
O | S | C8 | H13 | 63.7° | 51.6° |
O | S | C8 | H12 | 176.3° | 68.4° |
O | S | C8 | H11 | 56.3° | 171.6° |
O1 | S | C7 | C9 | 24.4° | 153.8° |
O1 | S | C8 | H13 | 66.5° | 171.6° |
O1 | S | C8 | H12 | 53.4° | 68.4° |
O1 | S | C8 | H11 | 173.4° | 51.6° |
C7 | C9 | C10 | H14 | 180.0° | 180.0° |
C7 | C9 | C10 | C4 | 179.9° | 179.9° |
C7 | C9 | C10 | C6 | 0.5° | 0.0° |
C9 | C7 | N3 | H1 | 179.5° | 179.9° |
C9 | C10 | C4 | C6 | 179.6° | 179.9° |
C10 | C4 | N | H9 | 44.9° | 0.1° |
C4 | C10 | C9 | H14 | 0.1° | 0.0° |
C10 | C6 | N3 | H1 | 179.2° | 179.9° |
C6 | C10 | C9 | H14 | 179.5° | 180.0° |
C3 | C11 | C12 | C16 | 177.7° | 179.9° |
C3 | C11 | C12 | C13 | 176.9° | 179.6° |
C3 | C11 | C16 | C15 | 178.6° | 179.5° |
C3 | C11 | C12 | H15 | 3.1° | 0.3° |
C3 | C11 | C16 | H17 | 1.5° | 0.3° |
C11 | C3 | C1 | H5 | 65.8° | 60.1° |
C11 | C3 | N | H9 | 32.7° | 24.9° |
C11 | C12 | C13 | H15 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 2.4° | 0.0° |
C12 | C11 | C16 | C15 | 0.9° | 0.5° |
C11 | C12 | C13 | H16 | 177.6° | 179.7° |
C12 | C11 | C16 | H17 | 179.1° | 179.6° |
C12 | C11 | C3 | H | 8.3° | 160.0° |
C12 | C13 | C14 | H16 | 180.0° | 179.6° |
C12 | C13 | C14 | C15 | 2.2° | 0.3° |
C13 | C12 | C11 | C16 | 0.8° | 0.4° |
C12 | C13 | C14 | C19 | 175.7° | 178.5° |
C13 | C14 | C15 | C19 | 177.8° | 178.7° |
C13 | C14 | C15 | C16 | 0.5° | 0.2° |
C13 | C14 | C15 | S1 | 177.1° | 179.1° |
C13 | C14 | C19 | C18 | 156.2° | 156.7° |
C13 | C14 | C19 | H22 | 83.2° | 35.6° |
C13 | C14 | C19 | H23 | 35.7° | 82.3° |
C14 | C13 | C12 | H15 | 177.6° | 180.0° |
C14 | C15 | C16 | S1 | 177.7° | 179.3° |
C14 | C15 | C16 | C11 | 1.1° | 0.2° |
C14 | C15 | S1 | O2 | 129.3° | 103.5° |
C14 | C15 | S1 | O3 | 103.2° | 128.4° |
C14 | C15 | S1 | C17 | 13.8° | 12.5° |
C15 | C14 | C19 | C18 | 26.1° | 24.6° |
C15 | C14 | C13 | H16 | 177.8° | 179.3° |
C15 | C14 | C19 | H22 | 94.5° | 145.6° |
C15 | C14 | C19 | H23 | 146.6° | 96.5° |
C14 | C15 | C16 | H17 | 179.0° | 179.9° |
C15 | C16 | C11 | H17 | 180.0° | 179.9° |
C16 | C15 | S1 | O2 | 53.0° | 75.9° |
C16 | C15 | S1 | O3 | 74.5° | 52.3° |
C16 | C15 | S1 | C17 | 168.5° | 168.2° |
C16 | C15 | C14 | C19 | 177.3° | 178.5° |
C11 | C16 | C15 | S1 | 178.8° | 179.5° |
C16 | C11 | C12 | H15 | 179.2° | 179.6° |
C16 | C11 | C3 | H | 169.3° | 20.0° |
C15 | S1 | O2 | O3 | 121.9° | 117.1° |
C15 | S1 | O2 | C17 | 112.7° | 111.0° |
C15 | S1 | O3 | C17 | 113.2° | 111.0° |
C15 | S1 | C17 | C18 | 44.3° | 44.9° |
S1 | C15 | C14 | C19 | 5.1° | 2.2° |
C15 | S1 | C17 | H18 | 75.6° | 164.3° |
C15 | S1 | C17 | H19 | 164.3° | 74.5° |
S1 | C15 | C16 | H17 | 1.3° | 0.6° |
O2 | S1 | O3 | C17 | 124.7° | 132.0° |
O2 | S1 | C17 | C18 | 159.5° | 66.5° |
O2 | S1 | C17 | H18 | 39.6° | 52.8° |
O2 | S1 | C17 | H19 | 80.5° | 174.1° |
O3 | S1 | C17 | C18 | 71.0° | 156.4° |
O3 | S1 | C17 | H18 | 169.0° | 84.3° |
O3 | S1 | C17 | H19 | 49.0° | 36.9° |
S1 | C17 | C18 | H18 | 120.0° | 119.3° |
S1 | C17 | C18 | H19 | 120.0° | 119.4° |
S1 | C17 | C18 | C19 | 70.3° | 71.4° |
S1 | C17 | H18 | H19 | 120.0° | 121.2° |
S1 | C17 | C18 | H21 | 169.6° | 48.4° |
S1 | C17 | C18 | H20 | 49.9° | 168.6° |
C17 | C18 | C19 | H21 | 120.1° | 119.9° |
C17 | C18 | C19 | H20 | 120.1° | 119.9° |
C17 | C18 | C19 | C14 | 59.9° | 61.6° |
C18 | C17 | H18 | H19 | 120.1° | 121.2° |
C17 | C18 | H21 | H20 | 119.6° | 120.2° |
C17 | C18 | C19 | H22 | 60.7° | 177.4° |
C17 | C18 | C19 | H23 | 179.6° | 59.5° |
C18 | C19 | C14 | H22 | 120.6° | 121.1° |
C18 | C19 | C14 | H23 | 120.5° | 121.1° |
C19 | C18 | C17 | H18 | 49.7° | 169.2° |
C19 | C18 | C17 | H19 | 169.8° | 48.0° |
C19 | C18 | H21 | H20 | 119.7° | 120.2° |
C18 | C19 | H22 | H23 | 118.3° | 117.9° |
C19 | C14 | C13 | H16 | 4.3° | 1.9° |
C14 | C19 | C18 | H21 | 180.0° | 58.4° |
C14 | C19 | C18 | H20 | 60.2° | 178.5° |
C14 | C19 | H22 | H23 | 118.3° | 117.9° |
H13 | C8 | H12 | H11 | 120.0° | 120.0° |
H16 | C13 | C12 | H15 | 2.4° | 0.4° |
H18 | C17 | C18 | H21 | 70.4° | 70.9° |
H18 | C17 | C18 | H20 | 169.9° | 49.3° |
H19 | C17 | C18 | H21 | 49.7° | 167.9° |
H19 | C17 | C18 | H20 | 70.1° | 71.9° |
H21 | C18 | C19 | H22 | 59.4° | 62.7° |
H21 | C18 | C19 | H23 | 59.5° | 179.4° |
H20 | C18 | C19 | H22 | 179.2° | 57.4° |
H20 | C18 | C19 | H23 | 60.3° | 60.4° |
H | C3 | C1 | H5 | 176.7° | 60.0° |
H | C3 | N | H9 | 150.5° | 145.0° |
H5 | C1 | C2 | H7 | 62.0° | 60.0° |
H5 | C1 | C2 | H8 | 58.1° | 60.0° |
H5 | C1 | C2 | H6 | 178.0° | 179.9° |
H5 | C1 | C | H3 | 62.0° | 60.0° |
H5 | C1 | C | H2 | 177.9° | 60.0° |
H5 | C1 | C | H4 | 58.0° | 180.0° |
H7 | C2 | H8 | H6 | 120.0° | 120.1° |
H3 | C | H2 | H4 | 120.0° | 120.0° |