4DO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | S1 | doub | 1.42Å | 1.45Å | |
S1 | O1 | doub | 1.42Å | 1.43Å | |
S1 | N6 | sing | 1.67Å | 1.66Å | |
S1 | C16 | sing | 1.77Å | 1.73Å | |
N6 | C15 | sing | 1.46Å | 1.48Å | |
C15 | C14 | sing | 1.50Å | 1.52Å | |
C14 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
C11 | N5 | sing | 1.40Å | 1.38Å | |
N5 | C10 | sing | 1.39Å | 1.36Å | |
C10 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
C10 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
N7 | C18 | sing | 1.33Å | 1.35Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | F2 | sing | 1.35Å | 1.35Å | |
C19 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
N4 | C9 | doub | 1.33Å | 1.33Å | Aromatic |
C9 | N1 | sing | 1.39Å | 1.39Å | |
N1 | C1 | sing | 1.46Å | 1.47Å | |
N1 | C2 | sing | 1.40Å | 1.41Å | |
C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
C2 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
C6 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
C6 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
C8 | C7 | sing | 1.42Å | 1.44Å | Aromatic |
N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
N3 | C7 | doub | 1.30Å | 1.32Å | Aromatic |
N6 | H13 | sing | 0.97Å | 1.00Å | |
C15 | H1_5 | sing | 1.09Å | 1.10Å | |
C15 | H1_4 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H16 | sing | 1.08Å | 1.08Å | |
C12 | H17 | sing | 1.08Å | 1.08Å | |
N5 | H11 | sing | 0.97Å | 1.00Å | |
C18 | H10 | sing | 1.08Å | 1.08Å | |
C1 | H__9 | sing | 1.09Å | 1.10Å | |
C1 | H__8 | sing | 1.09Å | 1.10Å | |
C1 | H__7 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.08Å | 1.08Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
N2 | H3 | sing | 0.97Å | 1.00Å | |
C7 | H1 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | S1 | O1 | 118.4° | 124.0° |
O2 | S1 | N6 | 108.5° | 107.3° |
O2 | S1 | C16 | 114.3° | 107.3° |
O1 | S1 | N6 | 111.5° | 107.3° |
O1 | S1 | C16 | 109.0° | 107.3° |
N6 | S1 | C16 | 92.0° | 101.2° |
S1 | N6 | C15 | 117.7° | 105.0° |
S1 | N6 | H13 | 107.4° | 127.5° |
S1 | C16 | C14 | 112.3° | 105.8° |
S1 | C16 | C17 | 124.2° | 132.2° |
N6 | C15 | C14 | 103.2° | 114.6° |
C15 | N6 | H13 | 107.4° | 127.5° |
N6 | C15 | H1_5 | 111.0° | 108.5° |
N6 | C15 | H1_4 | 111.0° | 108.5° |
C15 | C14 | C16 | 114.5° | 113.3° |
C15 | C14 | C13 | 126.8° | 128.6° |
C14 | C15 | H1_5 | 111.0° | 108.4° |
C14 | C15 | H1_4 | 111.0° | 108.5° |
C16 | C14 | C13 | 118.8° | 118.0° |
C14 | C16 | C17 | 123.5° | 122.0° |
C14 | C13 | C12 | 119.9° | 120.7° |
C14 | C13 | H16 | 120.1° | 119.6° |
C16 | C17 | C11 | 118.3° | 119.8° |
C16 | C17 | H12 | 120.8° | 120.1° |
C17 | C11 | C12 | 118.2° | 118.9° |
C17 | C11 | N5 | 125.0° | 120.4° |
C11 | C17 | H12 | 120.8° | 120.1° |
C13 | C12 | C11 | 121.3° | 120.5° |
C12 | C13 | H16 | 120.0° | 119.6° |
C13 | C12 | H17 | 119.4° | 119.8° |
C12 | C11 | N5 | 116.5° | 120.7° |
C11 | C12 | H17 | 119.3° | 119.7° |
C11 | N5 | C10 | 131.6° | 120.0° |
C11 | N5 | H11 | 114.2° | 120.0° |
N5 | C10 | N7 | 114.1° | 119.1° |
N5 | C10 | N4 | 121.1° | 119.2° |
C10 | N5 | H11 | 114.2° | 120.0° |
N7 | C10 | N4 | 124.8° | 121.7° |
C10 | N7 | C18 | 116.6° | 120.9° |
C10 | N4 | C9 | 120.6° | 120.6° |
N7 | C18 | C19 | 121.8° | 119.2° |
N7 | C18 | H10 | 119.1° | 120.3° |
C18 | C19 | F2 | 119.8° | 120.8° |
C18 | C19 | C9 | 118.5° | 118.5° |
C19 | C18 | H10 | 119.1° | 120.4° |
F2 | C19 | C9 | 121.6° | 120.8° |
C19 | C9 | N4 | 117.7° | 119.0° |
C19 | C9 | N1 | 127.0° | 120.5° |
N4 | C9 | N1 | 115.2° | 120.5° |
C9 | N1 | C1 | 121.8° | 120.0° |
C9 | N1 | C2 | 120.6° | 120.0° |
C1 | N1 | C2 | 117.3° | 120.0° |
N1 | C1 | H__9 | 109.5° | 109.5° |
N1 | C1 | H__8 | 109.5° | 109.5° |
N1 | C1 | H__7 | 109.5° | 109.5° |
N1 | C2 | C3 | 119.8° | 120.2° |
N1 | C2 | C8 | 121.3° | 120.2° |
C3 | C2 | C8 | 118.9° | 119.6° |
C2 | C3 | C4 | 120.1° | 120.4° |
C2 | C3 | H6 | 120.0° | 119.8° |
C2 | C8 | C6 | 120.2° | 119.5° |
C2 | C8 | C7 | 134.3° | 133.6° |
C3 | C4 | C5 | 120.6° | 120.7° |
C4 | C3 | H6 | 120.0° | 119.8° |
C3 | C4 | H5 | 119.7° | 119.6° |
C4 | C5 | C6 | 119.4° | 120.0° |
C5 | C4 | H5 | 119.7° | 119.6° |
C4 | C5 | H4 | 120.3° | 120.0° |
C5 | C6 | C8 | 120.8° | 119.7° |
C5 | C6 | N2 | 132.9° | 133.7° |
C6 | C5 | H4 | 120.3° | 120.0° |
C8 | C6 | N2 | 106.3° | 106.6° |
C6 | C8 | C7 | 105.5° | 106.9° |
C6 | N2 | N3 | 111.4° | 108.1° |
C6 | N2 | H3 | 124.3° | 125.9° |
C8 | C7 | N3 | 108.1° | 108.7° |
C8 | C7 | H1 | 125.9° | 125.6° |
N2 | N3 | C7 | 108.6° | 109.7° |
N3 | N2 | H3 | 124.3° | 126.0° |
N3 | C7 | H1 | 125.9° | 125.7° |
H1_5 | C15 | H1_4 | 109.4° | 108.2° |
H__9 | C1 | H__8 | 109.5° | 109.5° |
H__9 | C1 | H__7 | 109.4° | 109.4° |
H__8 | C1 | H__7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | S1 | O1 | N6 | 127.0° | 126.0° |
O2 | S1 | O1 | C16 | 132.9° | 125.9° |
O2 | S1 | N6 | C16 | 116.5° | 112.3° |
O2 | S1 | N6 | C15 | 122.7° | 112.2° |
O2 | S1 | C16 | C14 | 115.6° | 112.2° |
O2 | S1 | C16 | C17 | 66.5° | 67.7° |
O2 | S1 | N6 | H13 | 116.1° | 67.7° |
O1 | S1 | N6 | C16 | 111.3° | 112.3° |
O1 | S1 | N6 | C15 | 105.1° | 112.4° |
O1 | S1 | C16 | C14 | 109.3° | 112.5° |
O1 | S1 | C16 | C17 | 68.5° | 67.6° |
O1 | S1 | N6 | H13 | 16.1° | 67.6° |
S1 | N6 | C15 | H13 | 121.2° | 180.0° |
S1 | N6 | C15 | C14 | 6.0° | 0.0° |
N6 | S1 | C16 | C14 | 4.2° | 0.2° |
N6 | S1 | C16 | C17 | 177.9° | 179.9° |
S1 | N6 | C15 | H1_5 | 113.0° | 121.3° |
S1 | N6 | C15 | H1_4 | 125.0° | 121.3° |
C16 | S1 | N6 | C15 | 6.2° | 0.1° |
S1 | C16 | C14 | C15 | 1.5° | 0.2° |
S1 | C16 | C14 | C17 | 177.9° | 179.9° |
S1 | C16 | C14 | C13 | 179.2° | 180.0° |
S1 | C16 | C17 | C11 | 178.2° | 180.0° |
C16 | S1 | N6 | H13 | 127.4° | 179.9° |
S1 | C16 | C17 | H12 | 1.8° | 0.0° |
N6 | C15 | C14 | H1_5 | 119.0° | 121.3° |
N6 | C15 | C14 | H1_4 | 119.0° | 121.4° |
N6 | C15 | C14 | C16 | 2.5° | 0.1° |
N6 | C15 | C14 | C13 | 176.7° | 180.0° |
N6 | C15 | H1_5 | H1_4 | 122.9° | 117.5° |
C15 | C14 | C16 | C13 | 179.3° | 179.9° |
C15 | C14 | C16 | C17 | 179.3° | 179.9° |
C15 | C14 | C13 | C12 | 178.8° | 179.9° |
C14 | C15 | N6 | H13 | 127.2° | 180.0° |
C14 | C15 | H1_5 | H1_4 | 122.9° | 117.5° |
C15 | C14 | C13 | H16 | 1.1° | 0.0° |
C14 | C16 | C17 | C11 | 0.6° | 0.1° |
C16 | C14 | C13 | C12 | 0.4° | 0.1° |
C16 | C14 | C15 | H1_5 | 116.5° | 121.2° |
C16 | C14 | C15 | H1_4 | 121.5° | 121.4° |
C14 | C16 | C17 | H12 | 179.5° | 179.9° |
C16 | C14 | C13 | H16 | 179.7° | 179.9° |
C13 | C14 | C16 | C17 | 1.4° | 0.0° |
C14 | C13 | C12 | H16 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 2.8° | 0.2° |
C13 | C14 | C15 | H1_5 | 64.3° | 58.6° |
C13 | C14 | C15 | H1_4 | 57.7° | 58.7° |
C14 | C13 | C12 | H17 | 177.2° | 180.0° |
C16 | C17 | C11 | H12 | 180.0° | 180.0° |
C16 | C17 | C11 | C12 | 1.9° | 0.2° |
C16 | C17 | C11 | N5 | 176.5° | 180.0° |
C17 | C11 | C12 | C13 | 3.6° | 0.3° |
C17 | C11 | C12 | N5 | 175.1° | 179.8° |
C17 | C11 | N5 | C10 | 2.2° | 143.6° |
C17 | C11 | C12 | H17 | 176.4° | 179.9° |
C17 | C11 | N5 | H11 | 177.9° | 36.3° |
C13 | C12 | C11 | H17 | 180.0° | 179.8° |
C13 | C12 | C11 | N5 | 178.6° | 179.9° |
C12 | C11 | N5 | C10 | 172.5° | 36.6° |
C12 | C11 | C17 | H12 | 178.1° | 179.8° |
C11 | C12 | C13 | H16 | 177.2° | 179.8° |
C12 | C11 | N5 | H11 | 7.5° | 143.5° |
C11 | N5 | C10 | H11 | 180.0° | 179.9° |
C11 | N5 | C10 | N7 | 176.2° | 5.6° |
C11 | N5 | C10 | N4 | 3.7° | 174.1° |
N5 | C11 | C17 | H12 | 3.5° | 0.0° |
N5 | C11 | C12 | H17 | 1.4° | 0.1° |
N5 | C10 | N7 | N4 | 179.8° | 179.7° |
N5 | C10 | N7 | C18 | 178.5° | 180.0° |
N5 | C10 | N4 | C9 | 176.6° | 179.8° |
C10 | N7 | C18 | C19 | 0.4° | 0.0° |
N7 | C10 | N4 | C9 | 3.3° | 0.5° |
N7 | C10 | N5 | H11 | 3.9° | 174.3° |
C10 | N7 | C18 | H10 | 179.6° | 180.0° |
N4 | C10 | N7 | C18 | 1.4° | 0.3° |
C10 | N4 | C9 | C19 | 3.9° | 0.5° |
C10 | N4 | C9 | N1 | 179.3° | 179.7° |
N4 | C10 | N5 | H11 | 176.3° | 6.0° |
N7 | C18 | C19 | H10 | 180.0° | 180.0° |
N7 | C18 | C19 | F2 | 177.7° | 180.0° |
N7 | C18 | C19 | C9 | 1.2° | 0.0° |
C18 | C19 | F2 | C9 | 176.3° | 180.0° |
C18 | C19 | C9 | N4 | 2.9° | 0.3° |
C18 | C19 | C9 | N1 | 179.3° | 180.0° |
F2 | C19 | C9 | N4 | 179.3° | 179.7° |
F2 | C19 | C9 | N1 | 4.4° | 0.1° |
F2 | C19 | C18 | H10 | 2.4° | 0.0° |
C19 | C9 | N4 | N1 | 176.8° | 179.8° |
C19 | C9 | N1 | C1 | 163.3° | 174.6° |
C19 | C9 | N1 | C2 | 22.5° | 5.4° |
C9 | C19 | C18 | H10 | 178.8° | 180.0° |
N4 | C9 | N1 | C1 | 20.2° | 5.6° |
N4 | C9 | N1 | C2 | 154.0° | 174.4° |
C9 | N1 | C1 | C2 | 174.4° | 180.0° |
C9 | N1 | C2 | C3 | 61.0° | 90.0° |
C9 | N1 | C2 | C8 | 118.9° | 90.3° |
C9 | N1 | C1 | H__9 | 180.0° | 84.4° |
C9 | N1 | C1 | H__8 | 60.0° | 155.5° |
C9 | N1 | C1 | H__7 | 60.0° | 35.5° |
C1 | N1 | C2 | C3 | 113.4° | 90.0° |
C1 | N1 | C2 | C8 | 66.6° | 89.7° |
N1 | C1 | H__9 | H__8 | 120.0° | 120.1° |
N1 | C1 | H__9 | H__7 | 120.0° | 120.0° |
N1 | C1 | H__8 | H__7 | 120.0° | 120.0° |
N1 | C2 | C3 | C8 | 180.0° | 179.7° |
N1 | C2 | C3 | C4 | 179.0° | 180.0° |
N1 | C2 | C8 | C6 | 178.8° | 179.7° |
N1 | C2 | C8 | C7 | 1.1° | 0.1° |
C2 | N1 | C1 | H__9 | 5.6° | 95.6° |
C2 | N1 | C1 | H__8 | 114.4° | 24.5° |
C2 | N1 | C1 | H__7 | 125.6° | 144.5° |
N1 | C2 | C3 | H6 | 1.0° | 0.0° |
C2 | C3 | C4 | H6 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 3.0° | 0.0° |
C3 | C2 | C8 | C6 | 1.2° | 0.6° |
C3 | C2 | C8 | C7 | 178.8° | 179.8° |
C2 | C3 | C4 | H5 | 177.0° | 180.0° |
C8 | C2 | C3 | C4 | 1.0° | 0.3° |
C2 | C8 | C6 | C5 | 1.4° | 0.6° |
C2 | C8 | C6 | C7 | 178.3° | 179.7° |
C2 | C8 | C6 | N2 | 178.1° | 179.6° |
C2 | C8 | C7 | N3 | 179.3° | 179.3° |
C8 | C2 | C3 | H6 | 179.0° | 179.7° |
C2 | C8 | C7 | H1 | 0.7° | 0.1° |
C3 | C4 | C5 | H5 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 2.8° | 0.0° |
C3 | C4 | C5 | H4 | 177.2° | 180.0° |
C4 | C5 | C6 | H4 | 180.0° | 180.0° |
C4 | C5 | C6 | C8 | 0.6° | 0.3° |
C4 | C5 | C6 | N2 | 179.9° | 180.0° |
C5 | C4 | C3 | H6 | 177.0° | 180.0° |
C5 | C6 | C8 | N2 | 179.5° | 179.8° |
C5 | C6 | C8 | C7 | 179.6° | 179.7° |
C5 | C6 | N2 | N3 | 178.9° | 180.0° |
C6 | C5 | C4 | H5 | 177.2° | 180.0° |
C5 | C6 | N2 | H3 | 1.0° | 0.1° |
C8 | C6 | N2 | N3 | 1.7° | 0.2° |
C6 | C8 | C7 | N3 | 1.4° | 0.4° |
C8 | C6 | C5 | H4 | 179.4° | 179.7° |
C8 | C6 | N2 | H3 | 178.3° | 179.7° |
C6 | C8 | C7 | H1 | 178.6° | 179.8° |
N2 | C6 | C8 | C7 | 0.2° | 0.1° |
C6 | N2 | N3 | H3 | 180.0° | 179.9° |
C6 | N2 | N3 | C7 | 2.6° | 0.5° |
N2 | C6 | C5 | H4 | 0.1° | 0.1° |
C8 | C7 | N3 | N2 | 2.4° | 0.6° |
C8 | C7 | N3 | H1 | 180.0° | 179.3° |
N2 | N3 | C7 | H1 | 177.6° | 179.9° |
C7 | N3 | N2 | H3 | 177.4° | 179.4° |
H13 | N6 | C15 | H1_5 | 8.1° | 58.7° |
H13 | N6 | C15 | H1_4 | 113.8° | 58.7° |
H16 | C13 | C12 | H17 | 2.8° | 0.0° |
H__9 | C1 | H__8 | H__7 | 120.0° | 119.9° |
H6 | C3 | C4 | H5 | 3.0° | 0.0° |
H5 | C4 | C5 | H4 | 2.8° | 0.1° |