CEF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S1 | C1 | sing | 1.82Å | 1.79Å | |
S1 | C6 | sing | 1.82Å | 1.81Å | |
C1 | C2 | sing | 1.52Å | 1.42Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | C3 | doub | 1.33Å | 1.34Å | |
C2 | C4 | sing | 1.47Å | 1.50Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.49Å | 1.58Å | |
C4 | N1 | doub | 1.27Å | 1.35Å | |
C5 | O1 | doub | 1.21Å | 1.25Å | |
C5 | O2 | sing | 1.35Å | 1.25Å | |
O2 | H5 | sing | 0.97Å | 0.95Å | |
N1 | C6 | sing | 1.45Å | 1.48Å | |
C6 | C7 | sing | 1.53Å | 1.61Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C7 | N2 | sing | 1.46Å | 1.46Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | O3 | doub | 1.21Å | 1.23Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
N2 | C9 | sing | 1.35Å | 1.33Å | |
N2 | H9 | sing | 0.97Å | 1.00Å | |
C9 | O4 | doub | 1.22Å | 1.23Å | |
C9 | C10 | sing | 1.48Å | 1.43Å | |
C10 | N3 | doub | 1.30Å | 1.33Å | |
C10 | C12 | sing | 1.48Å | 1.48Å | |
N3 | O5 | sing | 1.42Å | 1.44Å | |
O5 | C11 | sing | 1.43Å | 1.41Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C12 | C13 | doub | 1.35Å | 1.43Å | Aromatic |
C12 | N5 | sing | 1.33Å | 1.37Å | Aromatic |
C13 | S2 | sing | 1.76Å | 1.67Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
S2 | C14 | sing | 1.76Å | 1.68Å | Aromatic |
C14 | N4 | sing | 1.38Å | 1.40Å | |
C14 | N5 | doub | 1.30Å | 1.33Å | Aromatic |
N4 | H14 | sing | 0.97Å | 1.00Å | |
N4 | H15 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | S1 | C6 | 96.3° | 101.4° |
S1 | C1 | C2 | 117.4° | 106.7° |
S1 | C1 | H1 | 107.5° | 110.0° |
S1 | C1 | H2 | 107.5° | 110.0° |
S1 | C6 | N1 | 117.2° | 110.3° |
S1 | C6 | C7 | 112.7° | 109.3° |
S1 | C6 | H6 | 104.1° | 109.3° |
C2 | C1 | H1 | 107.5° | 110.0° |
C2 | C1 | H2 | 107.4° | 110.0° |
C1 | C2 | C3 | 121.2° | 120.3° |
C1 | C2 | C4 | 120.3° | 119.3° |
H1 | C1 | H2 | 109.5° | 110.1° |
C3 | C2 | C4 | 118.4° | 120.4° |
C2 | C3 | H3 | 120.0° | 120.0° |
C2 | C3 | H4 | 120.0° | 120.0° |
C2 | C4 | C5 | 125.0° | 116.8° |
C2 | C4 | N1 | 117.6° | 126.3° |
H3 | C3 | H4 | 120.0° | 120.0° |
C5 | C4 | N1 | 117.0° | 116.9° |
C4 | C5 | O1 | 117.6° | 120.0° |
C4 | C5 | O2 | 119.3° | 120.0° |
C4 | N1 | C6 | 125.9° | 127.7° |
O1 | C5 | O2 | 123.1° | 120.0° |
C5 | O2 | H5 | 109.5° | 117.0° |
N1 | C6 | C7 | 108.8° | 109.3° |
N1 | C6 | H6 | 107.3° | 109.3° |
C7 | C6 | H6 | 105.9° | 109.2° |
C6 | C7 | C8 | 107.6° | 109.4° |
C6 | C7 | N2 | 111.1° | 109.5° |
C6 | C7 | H7 | 107.7° | 109.5° |
C8 | C7 | N2 | 111.7° | 109.5° |
C8 | C7 | H7 | 108.8° | 109.5° |
C7 | C8 | O3 | 121.2° | 120.0° |
C7 | C8 | H8 | 119.4° | 120.0° |
N2 | C7 | H7 | 109.6° | 109.5° |
C7 | N2 | C9 | 121.3° | 120.0° |
C7 | N2 | H9 | 119.3° | 120.0° |
O3 | C8 | H8 | 119.4° | 120.0° |
C9 | N2 | H9 | 119.4° | 120.0° |
N2 | C9 | O4 | 122.0° | 120.0° |
N2 | C9 | C10 | 112.2° | 120.0° |
O4 | C9 | C10 | 125.8° | 120.0° |
C9 | C10 | N3 | 123.9° | 119.9° |
C9 | C10 | C12 | 123.7° | 120.0° |
N3 | C10 | C12 | 112.3° | 120.1° |
C10 | N3 | O5 | 111.6° | 120.0° |
C10 | C12 | C13 | 124.3° | 122.4° |
C10 | C12 | N5 | 129.7° | 122.4° |
N3 | O5 | C11 | 107.1° | 114.0° |
O5 | C11 | H10 | 109.5° | 109.5° |
O5 | C11 | H11 | 109.5° | 109.5° |
O5 | C11 | H12 | 109.5° | 109.5° |
H10 | C11 | H11 | 109.5° | 109.5° |
H10 | C11 | H12 | 109.5° | 109.5° |
H11 | C11 | H12 | 109.5° | 109.5° |
C13 | C12 | N5 | 105.9° | 115.2° |
C12 | C13 | S2 | 112.5° | 108.3° |
C12 | C13 | H13 | 123.7° | 125.8° |
C12 | N5 | C14 | 117.1° | 116.8° |
S2 | C13 | H13 | 123.7° | 125.9° |
C13 | S2 | C14 | 91.2° | 90.1° |
S2 | C14 | N4 | 124.6° | 125.2° |
S2 | C14 | N5 | 111.2° | 109.6° |
N4 | C14 | N5 | 124.2° | 125.2° |
C14 | N4 | H14 | 109.5° | 120.0° |
C14 | N4 | H15 | 109.5° | 120.0° |
H14 | N4 | H15 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | C1 | C2 | H1 | 121.1° | 119.2° |
S1 | C1 | C2 | H2 | 121.1° | 119.3° |
S1 | C1 | H1 | H2 | 116.4° | 121.4° |
S1 | C1 | C2 | C3 | 145.7° | 138.0° |
S1 | C1 | C2 | C4 | 36.6° | 42.0° |
C1 | S1 | C6 | N1 | 32.4° | 47.2° |
C1 | S1 | C6 | C7 | 159.8° | 167.4° |
C1 | S1 | C6 | H6 | 85.9° | 73.0° |
C6 | S1 | C1 | C2 | 52.0° | 55.5° |
C6 | S1 | C1 | H1 | 69.1° | 63.8° |
C6 | S1 | C1 | H2 | 173.2° | 174.8° |
S1 | C6 | N1 | C4 | 4.6° | 23.1° |
S1 | C6 | N1 | C7 | 129.3° | 120.3° |
S1 | C6 | N1 | H6 | 116.6° | 120.2° |
S1 | C6 | C7 | H6 | 113.2° | 119.5° |
S1 | C6 | C7 | C8 | 176.9° | 65.0° |
S1 | C6 | C7 | N2 | 54.3° | 175.0° |
S1 | C6 | C7 | H7 | 65.9° | 55.0° |
C2 | C1 | H1 | H2 | 116.4° | 121.4° |
C1 | C2 | C3 | C4 | 177.7° | 180.0° |
C1 | C2 | C3 | H3 | 177.7° | 9.2° |
C1 | C2 | C3 | H4 | 2.3° | 170.9° |
C1 | C2 | C4 | C5 | 177.3° | 167.5° |
C1 | C2 | C4 | N1 | 9.5° | 12.4° |
H1 | C1 | C2 | C3 | 93.2° | 102.8° |
H1 | C1 | C2 | C4 | 84.5° | 77.3° |
H2 | C1 | C2 | C3 | 24.6° | 18.7° |
H2 | C1 | C2 | C4 | 157.8° | 161.3° |
C2 | C3 | H3 | H4 | 180.0° | 179.9° |
C3 | C2 | C4 | C5 | 5.0° | 12.5° |
C3 | C2 | C4 | N1 | 168.3° | 167.5° |
C4 | C2 | C3 | H3 | 0.0° | 170.8° |
C4 | C2 | C3 | H4 | 180.0° | 9.0° |
C2 | C4 | C5 | N1 | 173.3° | 180.0° |
C2 | C4 | C5 | O1 | 121.4° | 7.0° |
C2 | C4 | C5 | O2 | 59.1° | 173.0° |
C2 | C4 | N1 | C6 | 31.5° | 1.0° |
C4 | C5 | O1 | O2 | 179.5° | 180.0° |
C4 | C5 | O2 | H5 | 179.5° | 179.9° |
C5 | C4 | N1 | C6 | 154.7° | 178.9° |
N1 | C4 | C5 | O1 | 51.9° | 173.0° |
N1 | C4 | C5 | O2 | 127.6° | 7.0° |
C4 | N1 | C6 | C7 | 124.6° | 143.4° |
C4 | N1 | C6 | H6 | 121.2° | 97.1° |
O1 | C5 | O2 | H5 | 0.0° | 0.0° |
N1 | C6 | C7 | H6 | 115.1° | 119.6° |
N1 | C6 | C7 | C8 | 45.2° | 174.1° |
N1 | C6 | C7 | N2 | 77.4° | 54.1° |
N1 | C6 | C7 | H7 | 162.4° | 65.9° |
C6 | C7 | C8 | N2 | 122.3° | 120.0° |
C6 | C7 | C8 | H7 | 116.5° | 120.0° |
C6 | C7 | N2 | H7 | 119.0° | 120.0° |
C6 | C7 | C8 | O3 | 127.4° | 120.0° |
C6 | C7 | C8 | H8 | 52.6° | 60.0° |
C6 | C7 | N2 | C9 | 100.1° | 155.0° |
C6 | C7 | N2 | H9 | 79.9° | 25.0° |
H6 | C6 | C7 | C8 | 69.9° | 54.6° |
H6 | C6 | C7 | N2 | 167.5° | 65.4° |
H6 | C6 | C7 | H7 | 47.3° | 174.5° |
C8 | C7 | N2 | H7 | 120.8° | 120.0° |
C7 | C8 | O3 | H8 | 180.0° | 180.0° |
C8 | C7 | N2 | C9 | 139.7° | 85.0° |
C8 | C7 | N2 | H9 | 40.3° | 95.0° |
N2 | C7 | C8 | O3 | 5.1° | 0.0° |
N2 | C7 | C8 | H8 | 174.9° | 180.0° |
C7 | N2 | C9 | H9 | 180.0° | 179.9° |
C7 | N2 | C9 | O4 | 12.8° | 4.7° |
C7 | N2 | C9 | C10 | 168.6° | 175.2° |
H7 | C7 | C8 | O3 | 116.1° | 120.0° |
H7 | C7 | C8 | H8 | 63.9° | 60.0° |
H7 | C7 | N2 | C9 | 18.9° | 35.0° |
H7 | C7 | N2 | H9 | 161.1° | 145.1° |
N2 | C9 | O4 | C10 | 178.4° | 179.9° |
N2 | C9 | C10 | N3 | 128.1° | 174.3° |
N2 | C9 | C10 | C12 | 53.6° | 5.7° |
H9 | N2 | C9 | O4 | 167.2° | 175.2° |
H9 | N2 | C9 | C10 | 11.4° | 4.8° |
O4 | C9 | C10 | N3 | 50.5° | 5.7° |
O4 | C9 | C10 | C12 | 127.8° | 174.3° |
C9 | C10 | N3 | C12 | 178.5° | 180.0° |
C9 | C10 | N3 | O5 | 25.6° | 5.5° |
C9 | C10 | C12 | C13 | 27.4° | 173.5° |
C9 | C10 | C12 | N5 | 156.6° | 6.1° |
C10 | N3 | O5 | C11 | 167.8° | 180.0° |
N3 | C10 | C12 | C13 | 151.0° | 6.5° |
N3 | C10 | C12 | N5 | 24.9° | 173.9° |
C12 | C10 | N3 | O5 | 155.9° | 174.5° |
C10 | C12 | C13 | N5 | 176.8° | 179.7° |
C10 | C12 | C13 | S2 | 167.7° | 180.0° |
C10 | C12 | C13 | H13 | 12.4° | 0.1° |
C10 | C12 | N5 | C14 | 171.0° | 179.8° |
N3 | O5 | C11 | H10 | 180.0° | 60.0° |
N3 | O5 | C11 | H11 | 60.0° | 60.0° |
N3 | O5 | C11 | H12 | 60.0° | 180.0° |
O5 | C11 | H10 | H11 | 120.0° | 120.0° |
O5 | C11 | H10 | H12 | 120.0° | 120.0° |
O5 | C11 | H11 | H12 | 120.0° | 120.0° |
H10 | C11 | H11 | H12 | 120.0° | 120.0° |
C12 | C13 | S2 | H13 | 180.0° | 179.9° |
C12 | C13 | S2 | C14 | 12.0° | 0.0° |
C13 | C12 | N5 | C14 | 12.4° | 0.5° |
N5 | C12 | C13 | S2 | 15.5° | 0.3° |
N5 | C12 | C13 | H13 | 164.4° | 179.8° |
C12 | N5 | C14 | S2 | 4.1° | 0.5° |
C12 | N5 | C14 | N4 | 175.2° | 179.8° |
C13 | S2 | C14 | N4 | 175.9° | 180.0° |
C13 | S2 | C14 | N5 | 4.7° | 0.3° |
H13 | C13 | S2 | C14 | 167.9° | 179.9° |
S2 | C14 | N4 | N5 | 179.3° | 179.7° |
S2 | C14 | N4 | H14 | 0.0° | 0.0° |
S2 | C14 | N4 | H15 | 120.0° | 180.0° |
C14 | N4 | H14 | H15 | 120.0° | 180.0° |
N5 | C14 | N4 | H14 | 179.3° | 179.7° |
N5 | C14 | N4 | H15 | 60.7° | 0.3° |