FGU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C5 | sing | 1.47Å | 1.48Å | |
C5 | C4 | sing | 1.51Å | 1.50Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
O | C4 | doub | 1.21Å | 1.22Å | |
C4 | S | sing | 1.71Å | 1.67Å | |
S | C3 | sing | 1.81Å | 1.76Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C9 | C7 | sing | 1.53Å | 1.52Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C2 | N | sing | 1.47Å | 1.45Å | |
N | C1 | sing | 1.35Å | 1.33Å | |
C | C1 | sing | 1.51Å | 1.50Å | |
C1 | O1 | doub | 1.21Å | 1.22Å | |
N | H1 | sing | 0.97Å | 1.00Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C8 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
C9 | H17 | sing | 1.09Å | 1.10Å | |
C9 | H18 | sing | 1.09Å | 1.10Å | |
N1 | H19 | sing | 1.01Å | 1.00Å | |
N1 | H20 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C5 | C4 | 110.1° | 109.5° |
N1 | C5 | C6 | 110.1° | 109.5° |
N1 | C5 | H9 | 109.7° | 109.5° |
C5 | N1 | H19 | 109.5° | 111.0° |
C5 | N1 | H20 | 109.5° | 111.0° |
C4 | C5 | C6 | 108.5° | 109.4° |
C5 | C4 | O | 120.0° | 120.0° |
C5 | C4 | S | 119.6° | 120.0° |
C4 | C5 | H9 | 109.4° | 109.5° |
C5 | C6 | C7 | 112.1° | 109.5° |
C6 | C5 | H9 | 109.1° | 109.4° |
C5 | C6 | H10 | 108.8° | 109.4° |
C5 | C6 | H11 | 108.8° | 109.5° |
O | C4 | S | 120.3° | 120.0° |
C4 | S | C3 | 111.0° | 100.0° |
S | C3 | C2 | 109.2° | 109.4° |
S | C3 | H7 | 109.6° | 109.5° |
S | C3 | H8 | 109.5° | 109.5° |
C6 | C7 | C9 | 110.7° | 109.5° |
C6 | C7 | C8 | 113.8° | 109.5° |
C7 | C6 | H10 | 108.8° | 109.5° |
C7 | C6 | H11 | 108.8° | 109.5° |
C6 | C7 | H12 | 107.4° | 109.6° |
C9 | C7 | C8 | 109.9° | 109.4° |
C9 | C7 | H12 | 107.5° | 109.4° |
C7 | C9 | H16 | 109.5° | 109.5° |
C7 | C9 | H17 | 109.5° | 109.5° |
C7 | C9 | H18 | 109.5° | 109.5° |
C8 | C7 | H12 | 107.4° | 109.4° |
C7 | C8 | H13 | 109.5° | 109.5° |
C7 | C8 | H14 | 109.4° | 109.4° |
C7 | C8 | H15 | 109.4° | 109.5° |
C3 | C2 | N | 112.0° | 109.4° |
C3 | C2 | H5 | 108.8° | 109.5° |
C3 | C2 | H6 | 108.8° | 109.5° |
C2 | C3 | H7 | 109.5° | 109.5° |
C2 | C3 | H8 | 109.6° | 109.4° |
C2 | N | C1 | 121.6° | 120.0° |
C2 | N | H1 | 119.2° | 120.0° |
N | C2 | H5 | 108.8° | 109.5° |
N | C2 | H6 | 108.8° | 109.4° |
N | C1 | C | 116.1° | 120.0° |
N | C1 | O1 | 121.8° | 120.0° |
C1 | N | H1 | 119.2° | 120.0° |
C | C1 | O1 | 122.1° | 120.0° |
C1 | C | H2 | 109.5° | 109.5° |
C1 | C | H3 | 109.5° | 109.5° |
C1 | C | H4 | 109.5° | 109.5° |
H2 | C | H3 | 109.4° | 109.4° |
H2 | C | H4 | 109.5° | 109.5° |
H3 | C | H4 | 109.5° | 109.5° |
H5 | C2 | H6 | 109.4° | 109.5° |
H7 | C3 | H8 | 109.5° | 109.5° |
H10 | C6 | H11 | 109.5° | 109.5° |
H13 | C8 | H14 | 109.5° | 109.4° |
H13 | C8 | H15 | 109.5° | 109.5° |
H14 | C8 | H15 | 109.5° | 109.5° |
H16 | C9 | H17 | 109.5° | 109.4° |
H16 | C9 | H18 | 109.4° | 109.4° |
H17 | C9 | H18 | 109.4° | 109.5° |
H19 | N1 | H20 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C5 | C4 | C6 | 120.5° | 120.0° |
N1 | C5 | C4 | H9 | 120.6° | 120.0° |
N1 | C5 | C6 | H9 | 120.4° | 120.0° |
N1 | C5 | C4 | O | 89.0° | 19.9° |
N1 | C5 | C4 | S | 91.8° | 160.0° |
N1 | C5 | C6 | C7 | 138.4° | 63.3° |
N1 | C5 | C6 | H10 | 18.0° | 56.7° |
N1 | C5 | C6 | H11 | 101.2° | 176.7° |
C5 | N1 | H19 | H20 | 120.0° | 124.0° |
C4 | C5 | C6 | H9 | 119.1° | 120.0° |
C5 | C4 | O | S | 179.2° | 179.9° |
C5 | C4 | S | C3 | 100.2° | 180.0° |
C4 | C5 | C6 | C7 | 101.0° | 176.8° |
C4 | C5 | C6 | H10 | 138.5° | 63.3° |
C4 | C5 | C6 | H11 | 19.3° | 56.7° |
C4 | C5 | N1 | H19 | 180.0° | 64.0° |
C4 | C5 | N1 | H20 | 60.0° | 60.0° |
C6 | C5 | C4 | O | 150.5° | 100.1° |
C6 | C5 | C4 | S | 28.7° | 80.0° |
C5 | C6 | C7 | H10 | 120.4° | 119.9° |
C5 | C6 | C7 | H11 | 120.4° | 120.0° |
C5 | C6 | C7 | C9 | 85.7° | 65.9° |
C5 | C6 | C7 | C8 | 38.6° | 174.2° |
C5 | C6 | H10 | H11 | 118.8° | 120.0° |
C5 | C6 | C7 | H12 | 157.3° | 54.2° |
C6 | C5 | N1 | H19 | 60.5° | 176.0° |
C6 | C5 | N1 | H20 | 179.6° | 60.0° |
O | C4 | S | C3 | 79.0° | 0.1° |
O | C4 | C5 | H9 | 31.6° | 140.0° |
C4 | S | C3 | C2 | 167.5° | 179.9° |
C4 | S | C3 | H7 | 72.5° | 60.0° |
C4 | S | C3 | H8 | 47.5° | 60.0° |
S | C4 | C5 | H9 | 147.6° | 39.9° |
S | C3 | C2 | H7 | 120.0° | 120.0° |
S | C3 | C2 | H8 | 120.0° | 120.0° |
S | C3 | C2 | N | 176.2° | 180.0° |
S | C3 | C2 | H5 | 55.8° | 60.0° |
S | C3 | C2 | H6 | 63.4° | 60.1° |
S | C3 | H7 | H8 | 120.1° | 120.0° |
C6 | C7 | C9 | C8 | 126.5° | 120.0° |
C6 | C7 | C9 | H12 | 117.0° | 120.1° |
C6 | C7 | C8 | H12 | 118.7° | 120.1° |
C7 | C6 | C5 | H9 | 18.0° | 56.8° |
C7 | C6 | H10 | H11 | 118.8° | 120.0° |
C6 | C7 | C8 | H13 | 180.0° | 62.6° |
C6 | C7 | C8 | H14 | 60.0° | 57.4° |
C6 | C7 | C8 | H15 | 60.0° | 177.4° |
C6 | C7 | C9 | H16 | 180.0° | 60.0° |
C6 | C7 | C9 | H17 | 60.0° | 180.0° |
C6 | C7 | C9 | H18 | 60.0° | 60.0° |
C9 | C7 | C8 | H12 | 116.6° | 119.9° |
C9 | C7 | C6 | H10 | 34.7° | 174.2° |
C9 | C7 | C6 | H11 | 153.9° | 54.1° |
C9 | C7 | C8 | H13 | 55.3° | 177.4° |
C9 | C7 | C8 | H14 | 175.3° | 62.6° |
C9 | C7 | C8 | H15 | 64.8° | 57.4° |
C7 | C9 | H16 | H17 | 120.0° | 120.0° |
C7 | C9 | H16 | H18 | 120.0° | 120.0° |
C7 | C9 | H17 | H18 | 120.0° | 120.1° |
C8 | C7 | C6 | H10 | 159.0° | 54.2° |
C8 | C7 | C6 | H11 | 81.8° | 65.8° |
C7 | C8 | H13 | H14 | 120.0° | 119.9° |
C7 | C8 | H13 | H15 | 120.0° | 120.0° |
C7 | C8 | H14 | H15 | 119.9° | 120.0° |
C8 | C7 | C9 | H16 | 53.5° | 180.0° |
C8 | C7 | C9 | H17 | 66.5° | 60.0° |
C8 | C7 | C9 | H18 | 173.5° | 60.0° |
C3 | C2 | N | H5 | 120.4° | 120.1° |
C3 | C2 | N | H6 | 120.4° | 119.9° |
C3 | C2 | N | C1 | 60.2° | 180.0° |
C3 | C2 | N | H1 | 119.9° | 0.2° |
C3 | C2 | H5 | H6 | 118.8° | 120.0° |
C2 | C3 | H7 | H8 | 120.1° | 120.0° |
C2 | N | C1 | H1 | 180.0° | 179.8° |
C2 | N | C1 | C | 57.5° | 179.7° |
C2 | N | C1 | O1 | 122.0° | 0.2° |
N | C2 | H5 | H6 | 118.8° | 119.9° |
N | C2 | C3 | H7 | 63.8° | 59.9° |
N | C2 | C3 | H8 | 56.2° | 60.1° |
N | C1 | C | O1 | 179.5° | 179.9° |
N | C1 | C | H2 | 179.5° | 0.0° |
N | C1 | C | H3 | 59.5° | 119.9° |
N | C1 | C | H4 | 60.5° | 120.0° |
C1 | N | C2 | H5 | 60.2° | 59.9° |
C1 | N | C2 | H6 | 179.5° | 60.1° |
C | C1 | N | H1 | 122.5° | 0.1° |
C1 | C | H2 | H3 | 120.0° | 120.0° |
C1 | C | H2 | H4 | 120.0° | 120.0° |
C1 | C | H3 | H4 | 120.0° | 120.0° |
O1 | C1 | N | H1 | 58.1° | 180.0° |
O1 | C1 | C | H2 | 0.0° | 179.9° |
O1 | C1 | C | H3 | 120.0° | 60.0° |
O1 | C1 | C | H4 | 120.0° | 60.0° |
H1 | N | C2 | H5 | 119.8° | 120.3° |
H1 | N | C2 | H6 | 0.5° | 119.7° |
H2 | C | H3 | H4 | 120.0° | 120.0° |
H5 | C2 | C3 | H7 | 175.8° | 180.0° |
H5 | C2 | C3 | H8 | 64.2° | 60.0° |
H6 | C2 | C3 | H7 | 56.6° | 60.0° |
H6 | C2 | C3 | H8 | 176.6° | 180.0° |
H9 | C5 | C6 | H10 | 102.4° | 176.7° |
H9 | C5 | C6 | H11 | 138.4° | 63.2° |
H9 | C5 | N1 | H19 | 59.6° | 56.0° |
H9 | C5 | N1 | H20 | 60.4° | 180.0° |
H10 | C6 | C7 | H12 | 82.3° | 65.8° |
H11 | C6 | C7 | H12 | 36.9° | 174.2° |
H12 | C7 | C8 | H13 | 61.3° | 57.5° |
H12 | C7 | C8 | H14 | 58.7° | 177.4° |
H12 | C7 | C8 | H15 | 178.7° | 62.5° |
H12 | C7 | C9 | H16 | 63.0° | 60.1° |
H12 | C7 | C9 | H17 | 177.0° | 59.9° |
H12 | C7 | C9 | H18 | 57.0° | 179.9° |
H13 | C8 | H14 | H15 | 120.1° | 120.1° |
H16 | C9 | H17 | H18 | 119.9° | 119.9° |