ET5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | N4 | sing | 1.46Å | 1.36Å | |
O3 | S1 | sing | 1.52Å | 1.55Å | |
N4 | C10 | sing | 1.47Å | 1.49Å | |
O5 | S1 | doub | 1.42Å | 1.48Å | |
O6 | S1 | doub | 1.42Å | 1.48Å | |
S1 | O4 | sing | 1.52Å | 1.48Å | |
C13 | O8 | doub | 1.21Å | 1.23Å | |
C13 | N1 | sing | 1.35Å | 1.34Å | |
C1 | C10 | sing | 1.53Å | 1.52Å | |
C1 | N1 | sing | 1.47Å | 1.45Å | |
C10 | C9 | sing | 1.50Å | 1.50Å | |
N1 | C7 | sing | 1.47Å | 1.46Å | |
C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
C12 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
C9 | C11 | sing | 1.47Å | 1.49Å | |
C9 | C8 | doub | 1.32Å | 1.34Å | |
C11 | O7 | sing | 1.35Å | 1.37Å | Aromatic |
N5 | C3 | doub | 1.30Å | 1.36Å | Aromatic |
C7 | C8 | sing | 1.50Å | 1.51Å | |
C7 | C2 | sing | 1.53Å | 1.53Å | |
N3 | C2 | sing | 1.47Å | 1.49Å | |
O7 | C3 | sing | 1.34Å | 1.38Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
N3 | H11 | sing | 1.01Å | 1.00Å | |
N3 | H12 | sing | 1.01Å | 1.00Å | |
N4 | H14 | sing | 1.01Å | 1.00Å | |
O4 | H13 | sing | 0.97Å | 0.95Å | |
C13 | OXT | sing | 1.35Å | 58.63Å | |
OXT | H10 | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N4 | O3 | S1 | 123.9° | 114.0° |
O3 | N4 | C10 | 111.8° | 111.0° |
O3 | N4 | H14 | 108.9° | 111.0° |
O3 | S1 | O5 | 109.3° | 106.4° |
O3 | S1 | O6 | 109.3° | 106.4° |
O3 | S1 | O4 | 111.9° | 107.3° |
N4 | C10 | C1 | 110.8° | 109.3° |
N4 | C10 | C9 | 110.8° | 109.3° |
N4 | C10 | H8 | 109.9° | 109.2° |
C10 | N4 | H14 | 108.9° | 111.0° |
O5 | S1 | O6 | 109.3° | 123.1° |
O5 | S1 | O4 | 108.4° | 106.4° |
O6 | S1 | O4 | 108.4° | 106.4° |
S1 | O4 | H13 | 109.5° | 114.0° |
O8 | C13 | N1 | 125.9° | 120.0° |
O8 | C13 | OXT | 141.9° | 120.0° |
C13 | N1 | C1 | 124.4° | 121.3° |
C13 | N1 | C7 | 124.2° | 121.3° |
N1 | C13 | OXT | 91.9° | 120.0° |
C10 | C1 | N1 | 102.5° | 108.0° |
C1 | C10 | C9 | 106.0° | 110.4° |
C10 | C1 | H1 | 111.2° | 109.8° |
C10 | C1 | H2 | 111.2° | 109.8° |
C1 | C10 | H8 | 109.4° | 109.3° |
C1 | N1 | C7 | 111.3° | 117.4° |
N1 | C1 | H1 | 111.2° | 109.7° |
N1 | C1 | H2 | 111.2° | 109.8° |
C10 | C9 | C11 | 117.7° | 117.9° |
C10 | C9 | C8 | 121.6° | 124.4° |
C9 | C10 | H8 | 109.8° | 109.2° |
N1 | C7 | C8 | 109.3° | 109.1° |
N1 | C7 | C2 | 107.0° | 109.6° |
N1 | C7 | H6 | 111.3° | 109.5° |
C11 | C12 | N5 | 105.0° | 107.5° |
C12 | C11 | C9 | 132.2° | 126.7° |
C12 | C11 | O7 | 111.4° | 106.8° |
C11 | C12 | H9 | 127.5° | 126.2° |
C12 | N5 | C3 | 109.7° | 109.0° |
N5 | C12 | H9 | 127.5° | 126.3° |
C11 | C9 | C8 | 120.7° | 117.8° |
C9 | C11 | O7 | 116.3° | 126.6° |
C9 | C8 | C7 | 120.7° | 123.3° |
C9 | C8 | H7 | 119.6° | 118.3° |
C11 | O7 | C3 | 104.4° | 107.7° |
N5 | C3 | O7 | 109.3° | 109.1° |
N5 | C3 | H5 | 125.3° | 125.5° |
C8 | C7 | C2 | 108.5° | 109.5° |
C8 | C7 | H6 | 110.4° | 109.5° |
C7 | C8 | H7 | 119.6° | 118.3° |
C7 | C2 | N3 | 113.5° | 109.5° |
C7 | C2 | H3 | 108.5° | 109.5° |
C7 | C2 | H4 | 108.5° | 109.5° |
C2 | C7 | H6 | 110.2° | 109.6° |
N3 | C2 | H3 | 108.4° | 109.5° |
N3 | C2 | H4 | 108.5° | 109.5° |
C2 | N3 | H11 | 109.5° | 111.0° |
C2 | N3 | H12 | 109.5° | 111.0° |
O7 | C3 | H5 | 125.3° | 125.4° |
H1 | C1 | H2 | 109.5° | 109.7° |
H3 | C2 | H4 | 109.5° | 109.4° |
H11 | N3 | H12 | 109.4° | 111.1° |
C13 | OXT | H10 | 90.0° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | N4 | C10 | H14 | 120.4° | 124.0° |
N4 | O3 | S1 | O5 | 61.2° | 171.5° |
N4 | O3 | S1 | O6 | 179.1° | 38.6° |
N4 | O3 | S1 | O4 | 59.0° | 75.0° |
O3 | N4 | C10 | C1 | 172.2° | 150.0° |
O3 | N4 | C10 | C9 | 70.3° | 89.0° |
O3 | N4 | C10 | H8 | 51.2° | 30.5° |
S1 | O3 | N4 | C10 | 117.1° | 180.0° |
O3 | S1 | O5 | O6 | 119.7° | 122.9° |
O3 | S1 | O5 | O4 | 122.3° | 114.1° |
O3 | S1 | O6 | O4 | 122.3° | 114.1° |
S1 | O3 | N4 | H14 | 122.5° | 56.0° |
O3 | S1 | O4 | H13 | 120.7° | 180.0° |
N4 | C10 | C1 | C9 | 120.3° | 120.3° |
N4 | C10 | C1 | H8 | 121.3° | 119.5° |
N4 | C10 | C1 | N1 | 55.9° | 166.0° |
N4 | C10 | C9 | H8 | 121.6° | 119.4° |
N4 | C10 | C9 | C11 | 94.3° | 40.7° |
N4 | C10 | C9 | C8 | 84.1° | 139.2° |
N4 | C10 | C1 | H1 | 174.8° | 46.4° |
N4 | C10 | C1 | H2 | 62.9° | 74.4° |
O5 | S1 | O6 | O4 | 118.0° | 123.0° |
O5 | S1 | O4 | H13 | 0.0° | 66.5° |
O6 | S1 | O4 | H13 | 118.6° | 66.4° |
O8 | C13 | N1 | OXT | 175.5° | 180.0° |
O8 | C13 | N1 | C1 | 154.8° | 174.6° |
O8 | C13 | N1 | C7 | 22.9° | 5.7° |
O8 | C13 | OXT | H10 | 90.0° | 174.7° |
C13 | N1 | C1 | C10 | 100.9° | 117.3° |
C13 | N1 | C1 | C7 | 177.9° | 179.7° |
C13 | N1 | C7 | C8 | 126.9° | 136.4° |
C13 | N1 | C7 | C2 | 115.7° | 16.5° |
C13 | N1 | C1 | H1 | 140.2° | 123.0° |
C13 | N1 | C1 | H2 | 17.9° | 2.4° |
C13 | N1 | C7 | H6 | 4.7° | 103.7° |
N1 | C13 | OXT | H10 | 90.0° | 5.3° |
C10 | C1 | N1 | H1 | 118.9° | 119.7° |
C10 | C1 | N1 | H2 | 118.9° | 119.7° |
C1 | C10 | C9 | H8 | 118.1° | 120.3° |
C10 | C1 | N1 | C7 | 77.0° | 62.4° |
C1 | C10 | C9 | C11 | 145.5° | 161.0° |
C1 | C10 | C9 | C8 | 36.1° | 18.9° |
C10 | C1 | H1 | H2 | 123.2° | 120.8° |
C1 | C10 | N4 | H14 | 51.9° | 26.1° |
N1 | C1 | C10 | C9 | 64.4° | 45.7° |
C1 | N1 | C7 | C8 | 51.0° | 43.3° |
C1 | N1 | C7 | C2 | 66.4° | 163.2° |
N1 | C1 | H1 | H2 | 123.3° | 120.7° |
C1 | N1 | C7 | H6 | 173.2° | 76.6° |
N1 | C1 | C10 | H8 | 177.3° | 74.5° |
C1 | N1 | C13 | OXT | 29.8° | 5.4° |
C10 | C9 | C11 | C12 | 1.6° | 115.1° |
C10 | C9 | C11 | C8 | 178.4° | 179.9° |
C10 | C9 | C11 | O7 | 179.1° | 65.0° |
C10 | C9 | C8 | C7 | 12.3° | 0.8° |
C9 | C10 | C1 | H1 | 54.5° | 73.9° |
C9 | C10 | C1 | H2 | 176.7° | 165.3° |
C10 | C9 | C8 | H7 | 167.8° | 179.3° |
C9 | C10 | N4 | H14 | 169.3° | 147.0° |
N1 | C7 | C8 | C9 | 17.3° | 11.0° |
N1 | C7 | C8 | C2 | 116.4° | 119.9° |
N1 | C7 | C8 | H6 | 122.7° | 119.9° |
N1 | C7 | C2 | H6 | 121.1° | 120.2° |
N1 | C7 | C2 | N3 | 62.5° | 79.5° |
C7 | N1 | C1 | H1 | 41.9° | 57.3° |
C7 | N1 | C1 | H2 | 164.2° | 177.9° |
N1 | C7 | C2 | H3 | 176.9° | 160.5° |
N1 | C7 | C2 | H4 | 58.1° | 40.5° |
N1 | C7 | C8 | H7 | 162.8° | 169.0° |
C7 | N1 | C13 | OXT | 152.6° | 174.3° |
C11 | C12 | N5 | H9 | 180.0° | 179.8° |
C12 | C11 | C9 | O7 | 179.3° | 179.9° |
C12 | C11 | C9 | C8 | 176.8° | 64.8° |
C11 | C12 | N5 | C3 | 0.5° | 0.1° |
C12 | C11 | O7 | C3 | 0.1° | 0.1° |
N5 | C12 | C11 | C9 | 179.7° | 179.9° |
N5 | C12 | C11 | O7 | 0.4° | 0.0° |
C12 | N5 | C3 | O7 | 0.5° | 0.2° |
C12 | N5 | C3 | H5 | 179.5° | 180.0° |
C11 | C9 | C8 | C7 | 169.4° | 179.2° |
C9 | C11 | O7 | C3 | 179.6° | 180.0° |
C11 | C9 | C8 | H7 | 10.6° | 0.8° |
C11 | C9 | C10 | H8 | 27.4° | 78.7° |
C9 | C11 | C12 | H9 | 0.3° | 0.0° |
C8 | C9 | C11 | O7 | 2.5° | 115.0° |
C9 | C8 | C7 | H7 | 180.0° | 180.0° |
C9 | C8 | C7 | C2 | 99.1° | 130.9° |
C9 | C8 | C7 | H6 | 140.0° | 108.8° |
C8 | C9 | C10 | H8 | 154.2° | 101.4° |
C11 | O7 | C3 | N5 | 0.2° | 0.2° |
C11 | O7 | C3 | H5 | 179.8° | 180.0° |
O7 | C11 | C12 | H9 | 179.6° | 179.8° |
N5 | C3 | O7 | H5 | 180.0° | 179.7° |
C3 | N5 | C12 | H9 | 179.5° | 180.0° |
C8 | C7 | C2 | H6 | 121.0° | 120.2° |
C8 | C7 | C2 | N3 | 179.7° | 160.8° |
C8 | C7 | C2 | H3 | 59.1° | 40.8° |
C8 | C7 | C2 | H4 | 59.7° | 79.1° |
C7 | C2 | N3 | H3 | 120.6° | 120.0° |
C7 | C2 | N3 | H4 | 120.6° | 120.0° |
C7 | C2 | H3 | H4 | 118.2° | 120.0° |
C2 | C7 | C8 | H7 | 80.8° | 49.1° |
C7 | C2 | N3 | H11 | 180.0° | 56.0° |
C7 | C2 | N3 | H12 | 60.0° | 179.9° |
N3 | C2 | H3 | H4 | 118.1° | 120.0° |
N3 | C2 | C7 | H6 | 58.6° | 40.7° |
C2 | N3 | H11 | H12 | 120.0° | 124.0° |
H1 | C1 | C10 | H8 | 63.9° | 165.8° |
H2 | C1 | C10 | H8 | 58.4° | 45.1° |
H3 | C2 | C7 | H6 | 61.9° | 79.3° |
H3 | C2 | N3 | H11 | 59.4° | 64.0° |
H3 | C2 | N3 | H12 | 179.4° | 60.1° |
H4 | C2 | C7 | H6 | 179.3° | 160.7° |
H4 | C2 | N3 | H11 | 59.4° | 176.1° |
H4 | C2 | N3 | H12 | 60.6° | 59.9° |
H6 | C7 | C8 | H7 | 40.0° | 71.1° |
H8 | C10 | N4 | H14 | 69.1° | 93.5° |