EML
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C7 | sing | 1.48Å | 1.52Å | Aromatic |
C1 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
N1 | C5 | sing | 1.39Å | 1.39Å | |
N1 | C11 | sing | 1.39Å | 1.40Å | |
S1 | N6 | sing | 1.70Å | 1.56Å | Aromatic |
C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
N2 | C6 | doub | 1.32Å | 1.40Å | Aromatic |
C3 | C19 | sing | 1.51Å | 1.49Å | |
N3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
N4 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
C5 | N7 | doub | 1.32Å | 1.38Å | Aromatic |
N5 | C8 | doub | 1.31Å | 1.35Å | Aromatic |
C6 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
C6 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
C7 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
N7 | C3 | sing | 1.34Å | 1.39Å | Aromatic |
N8 | C4 | sing | 1.47Å | 1.46Å | |
N8 | C15 | sing | 1.47Å | 1.48Å | |
C9 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
C9 | C7 | doub | 1.37Å | 1.42Å | Aromatic |
C10 | C1 | doub | 1.37Å | 1.43Å | Aromatic |
C10 | N4 | sing | 1.35Å | 1.33Å | Aromatic |
C11 | S1 | sing | 1.72Å | 1.73Å | Aromatic |
C11 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
C12 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | N8 | sing | 1.47Å | 1.52Å | |
C14 | N6 | doub | 1.30Å | 1.35Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.51Å | |
C15 | C20 | sing | 1.53Å | 1.55Å | |
C15 | C17 | sing | 1.53Å | 1.55Å | |
C16 | C4 | sing | 1.53Å | 1.50Å | |
C17 | O1 | sing | 1.43Å | 1.44Å | |
C18 | C15 | sing | 1.53Å | 1.49Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
N4 | HN4 | sing | 0.97Å | 1.00Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C18 | H18B | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H19A | sing | 1.09Å | 1.10Å | |
C19 | H19B | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | C1 | C8 | 124.6° | 126.2° |
C1 | C7 | N3 | 127.9° | 126.6° |
C1 | C7 | C9 | 128.9° | 126.6° |
C7 | C1 | C10 | 127.2° | 126.3° |
C1 | C8 | N5 | 104.5° | 108.1° |
C8 | C1 | C10 | 108.2° | 107.5° |
C1 | C8 | H8 | 127.7° | 126.0° |
C5 | N1 | C11 | 125.4° | 120.0° |
N1 | C5 | N7 | 121.8° | 120.2° |
N1 | C5 | C6 | 121.4° | 120.2° |
C5 | N1 | HN1 | 117.3° | 120.0° |
N1 | C11 | S1 | 127.5° | 127.3° |
N1 | C11 | C12 | 127.6° | 127.3° |
C11 | N1 | HN1 | 117.3° | 120.0° |
N6 | S1 | C11 | 98.1° | 95.7° |
S1 | N6 | C14 | 110.0° | 107.3° |
C2 | C3 | C19 | 121.9° | 119.3° |
C3 | C2 | N3 | 117.1° | 119.9° |
C2 | C3 | N7 | 118.6° | 121.3° |
C3 | C2 | H2 | 121.4° | 120.0° |
N2 | C6 | N3 | 111.9° | 108.2° |
N2 | C6 | C5 | 129.6° | 133.1° |
C6 | N2 | C9 | 102.0° | 109.4° |
C19 | C3 | N7 | 119.5° | 119.4° |
C3 | C19 | H19 | 109.5° | 109.5° |
C3 | C19 | H19A | 109.4° | 109.5° |
C3 | C19 | H19B | 109.4° | 109.5° |
C2 | N3 | C6 | 125.0° | 119.2° |
C2 | N3 | C7 | 126.3° | 133.7° |
N3 | C2 | H2 | 121.5° | 120.0° |
N4 | N5 | C8 | 112.3° | 108.6° |
N5 | N4 | C10 | 108.7° | 108.2° |
N5 | N4 | HN4 | 125.7° | 125.9° |
N7 | C5 | C6 | 116.7° | 119.6° |
C5 | N7 | C3 | 124.0° | 121.3° |
N5 | C8 | H8 | 127.8° | 125.9° |
N3 | C6 | C5 | 118.4° | 118.7° |
C6 | N3 | C7 | 108.7° | 107.1° |
N3 | C7 | C9 | 103.0° | 106.8° |
C4 | N8 | C15 | 116.3° | 111.0° |
C4 | N8 | C13 | 115.8° | 111.0° |
N8 | C4 | C16 | 121.6° | 109.5° |
N8 | C4 | H4 | 105.6° | 109.5° |
N8 | C4 | H5 | 105.6° | 109.5° |
C15 | N8 | C13 | 121.0° | 111.0° |
N8 | C15 | C20 | 112.2° | 109.5° |
N8 | C15 | C17 | 112.2° | 109.5° |
N8 | C15 | C18 | 114.5° | 109.4° |
N2 | C9 | C7 | 114.4° | 108.4° |
N2 | C9 | H9 | 122.8° | 125.8° |
C7 | C9 | H9 | 122.8° | 125.8° |
C1 | C10 | N4 | 106.3° | 107.6° |
C1 | C10 | H10 | 126.9° | 126.2° |
C10 | N4 | HN4 | 125.6° | 125.9° |
N4 | C10 | H10 | 126.9° | 126.2° |
S1 | C11 | C12 | 104.9° | 105.4° |
C11 | C12 | C14 | 111.7° | 114.6° |
C11 | C12 | H12 | 124.1° | 122.7° |
C12 | C14 | N6 | 115.3° | 116.9° |
C12 | C14 | C13 | 125.6° | 121.6° |
C14 | C12 | H12 | 124.2° | 122.7° |
N8 | C13 | C14 | 117.3° | 109.5° |
N8 | C13 | H13 | 106.9° | 109.5° |
N8 | C13 | H13A | 106.9° | 109.5° |
N6 | C14 | C13 | 119.1° | 121.5° |
C14 | C13 | H13 | 106.9° | 109.4° |
C14 | C13 | H13A | 106.9° | 109.4° |
C20 | C15 | C17 | 113.1° | 109.5° |
C20 | C15 | C18 | 104.1° | 109.5° |
C15 | C20 | H20 | 109.5° | 109.5° |
C15 | C20 | H20A | 109.4° | 109.5° |
C15 | C20 | H20B | 109.5° | 109.5° |
C15 | C17 | O1 | 112.0° | 109.5° |
C17 | C15 | C18 | 99.9° | 109.5° |
C15 | C17 | H17 | 108.6° | 109.5° |
C15 | C17 | H17A | 108.7° | 109.4° |
C16 | C4 | H4 | 105.6° | 109.4° |
C16 | C4 | H5 | 105.6° | 109.4° |
C4 | C16 | H16 | 109.5° | 109.5° |
C4 | C16 | H16A | 109.4° | 109.4° |
C4 | C16 | H15 | 109.5° | 109.5° |
C17 | O1 | HO1 | 109.5° | 114.0° |
O1 | C17 | H17 | 108.7° | 109.5° |
O1 | C17 | H17A | 108.6° | 109.5° |
C15 | C18 | H18 | 109.5° | 109.5° |
C15 | C18 | H18A | 109.5° | 109.5° |
C15 | C18 | H18B | 109.5° | 109.5° |
H4 | C4 | H5 | 113.0° | 109.5° |
H13 | C13 | H13A | 111.9° | 109.5° |
H16 | C16 | H16A | 109.5° | 109.5° |
H16 | C16 | H15 | 109.4° | 109.5° |
H16A | C16 | H15 | 109.5° | 109.4° |
H17 | C17 | H17A | 110.3° | 109.5° |
H18 | C18 | H18A | 109.5° | 109.4° |
H18 | C18 | H18B | 109.5° | 109.5° |
H18A | C18 | H18B | 109.5° | 109.4° |
H19 | C19 | H19A | 109.5° | 109.4° |
H19 | C19 | H19B | 109.5° | 109.5° |
H19A | C19 | H19B | 109.5° | 109.5° |
H20 | C20 | H20A | 109.5° | 109.5° |
H20 | C20 | H20B | 109.5° | 109.5° |
H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C7 | C1 | C8 | C10 | 179.1° | 179.8° |
C1 | C7 | N3 | C2 | 1.3° | 0.1° |
C7 | C1 | C8 | N5 | 179.5° | 180.0° |
C1 | C7 | N3 | C6 | 176.5° | 180.0° |
C1 | C7 | N3 | C9 | 175.6° | 180.0° |
C1 | C7 | C9 | N2 | 176.0° | 180.0° |
C7 | C1 | C10 | N4 | 179.0° | 180.0° |
C7 | C1 | C8 | H8 | 0.5° | 0.0° |
C1 | C7 | C9 | H9 | 4.0° | 0.1° |
C7 | C1 | C10 | H10 | 0.9° | 0.0° |
C1 | C8 | N5 | N4 | 0.7° | 0.1° |
C1 | C8 | N5 | H8 | 180.0° | 179.9° |
C8 | C1 | C7 | N3 | 33.1° | 0.0° |
C8 | C1 | C7 | C9 | 141.4° | 180.0° |
C8 | C1 | C10 | N4 | 0.0° | 0.2° |
C8 | C1 | C10 | H10 | 180.0° | 179.7° |
C5 | N1 | C11 | HN1 | 180.0° | 180.0° |
N1 | C5 | C6 | N2 | 3.7° | 0.3° |
N1 | C5 | N7 | C6 | 177.7° | 179.5° |
N1 | C5 | C6 | N3 | 179.9° | 179.7° |
N1 | C5 | N7 | C3 | 178.5° | 180.0° |
C5 | N1 | C11 | S1 | 0.3° | 0.0° |
C5 | N1 | C11 | C12 | 179.0° | 180.0° |
N1 | C11 | S1 | N6 | 178.5° | 180.0° |
C11 | N1 | C5 | N7 | 5.6° | 0.0° |
C11 | N1 | C5 | C6 | 176.8° | 179.5° |
N1 | C11 | S1 | C12 | 179.5° | 180.0° |
N1 | C11 | C12 | C14 | 178.8° | 180.0° |
N1 | C11 | C12 | H12 | 1.2° | 0.1° |
N6 | S1 | C11 | C12 | 0.9° | 0.0° |
S1 | N6 | C14 | C12 | 0.6° | 0.0° |
S1 | N6 | C14 | C13 | 178.6° | 179.9° |
C2 | C3 | C19 | N7 | 179.2° | 180.0° |
C3 | C2 | N3 | H2 | 180.0° | 179.7° |
C2 | C3 | N7 | C5 | 2.8° | 0.5° |
C3 | C2 | N3 | C6 | 0.7° | 0.0° |
C3 | C2 | N3 | C7 | 176.7° | 179.9° |
C2 | C3 | C19 | H19 | 179.2° | 90.0° |
C2 | C3 | C19 | H19A | 60.8° | 150.0° |
C2 | C3 | C19 | H19B | 59.3° | 30.0° |
N2 | C6 | N3 | C2 | 176.8° | 180.0° |
N2 | C6 | C5 | N7 | 174.0° | 179.8° |
N2 | C6 | N3 | C5 | 177.1° | 180.0° |
N2 | C6 | N3 | C7 | 1.1° | 0.0° |
C6 | N2 | C9 | C7 | 0.1° | 0.0° |
C6 | N2 | C9 | H9 | 179.8° | 180.0° |
C19 | C3 | C2 | N3 | 178.8° | 179.8° |
C19 | C3 | N7 | C5 | 176.4° | 179.5° |
C19 | C3 | C2 | H2 | 1.2° | 0.1° |
C3 | C19 | H19 | H19A | 120.0° | 120.0° |
C3 | C19 | H19 | H19B | 120.0° | 120.0° |
C3 | C19 | H19A | H19B | 120.0° | 120.0° |
C2 | N3 | C6 | C7 | 177.8° | 179.9° |
C2 | N3 | C6 | C5 | 0.3° | 0.0° |
N3 | C2 | C3 | N7 | 0.5° | 0.3° |
C2 | N3 | C7 | C9 | 176.9° | 179.9° |
N5 | N4 | C10 | C1 | 0.5° | 0.2° |
N5 | N4 | C10 | HN4 | 180.0° | 180.0° |
N4 | N5 | C8 | H8 | 179.3° | 179.8° |
N5 | N4 | C10 | H10 | 179.6° | 179.8° |
N7 | C5 | C6 | N3 | 2.4° | 0.2° |
N7 | C5 | N1 | HN1 | 174.4° | 180.0° |
N5 | C8 | C1 | C10 | 0.4° | 0.2° |
C8 | N5 | N4 | C10 | 0.8° | 0.0° |
C8 | N5 | N4 | HN4 | 179.2° | 180.0° |
N3 | C6 | N2 | C9 | 0.7° | 0.0° |
C6 | N3 | C7 | C9 | 0.9° | 0.0° |
C6 | N3 | C2 | H2 | 179.2° | 179.7° |
C5 | C6 | N3 | C7 | 178.1° | 180.0° |
C6 | C5 | N7 | C3 | 3.8° | 0.5° |
C5 | C6 | N2 | C9 | 177.4° | 180.0° |
C6 | C5 | N1 | HN1 | 3.2° | 0.5° |
N3 | C7 | C9 | N2 | 0.5° | 0.0° |
N3 | C7 | C1 | C10 | 148.0° | 179.7° |
C7 | N3 | C2 | H2 | 3.3° | 0.2° |
N3 | C7 | C9 | H9 | 179.6° | 179.9° |
N7 | C3 | C2 | H2 | 179.5° | 180.0° |
N7 | C3 | C19 | H19 | 0.0° | 90.0° |
N7 | C3 | C19 | H19A | 120.0° | 30.0° |
N7 | C3 | C19 | H19B | 120.0° | 150.0° |
C4 | N8 | C15 | C13 | 149.8° | 123.9° |
C4 | N8 | C13 | C14 | 117.5° | 64.4° |
C4 | N8 | C15 | C20 | 52.4° | 64.4° |
C4 | N8 | C15 | C17 | 76.2° | 55.6° |
N8 | C4 | C16 | H4 | 120.0° | 120.1° |
N8 | C4 | C16 | H5 | 120.0° | 120.0° |
C4 | N8 | C15 | C18 | 170.8° | 175.6° |
N8 | C4 | H4 | H5 | 115.0° | 120.1° |
C4 | N8 | C13 | H13 | 122.5° | 175.7° |
C4 | N8 | C13 | H13A | 2.4° | 55.6° |
N8 | C4 | C16 | H16 | 180.0° | 55.3° |
N8 | C4 | C16 | H16A | 60.0° | 64.7° |
N8 | C4 | C16 | H15 | 60.0° | 175.4° |
C15 | N8 | C13 | C14 | 92.6° | 171.7° |
N8 | C15 | C20 | C17 | 128.2° | 120.0° |
N8 | C15 | C20 | C18 | 124.4° | 120.0° |
N8 | C15 | C17 | C18 | 121.8° | 120.0° |
C15 | N8 | C4 | C16 | 171.4° | 149.2° |
N8 | C15 | C17 | O1 | 22.6° | 175.5° |
C15 | N8 | C4 | H4 | 68.6° | 90.8° |
C15 | N8 | C4 | H5 | 51.4° | 29.2° |
C15 | N8 | C13 | H13 | 27.4° | 51.7° |
C15 | N8 | C13 | H13A | 147.4° | 68.3° |
N8 | C15 | C17 | H17 | 97.4° | 64.5° |
N8 | C15 | C17 | H17A | 142.6° | 55.5° |
N8 | C15 | C18 | H18 | 180.0° | 60.0° |
N8 | C15 | C18 | H18A | 60.0° | 180.0° |
N8 | C15 | C18 | H18B | 60.0° | 60.0° |
N8 | C15 | C20 | H20 | 180.0° | 60.0° |
N8 | C15 | C20 | H20A | 60.0° | 180.0° |
N8 | C15 | C20 | H20B | 60.0° | 60.0° |
N2 | C9 | C7 | H9 | 180.0° | 179.9° |
C9 | C7 | C1 | C10 | 37.5° | 0.3° |
C1 | C10 | N4 | H10 | 180.0° | 180.0° |
C1 | C10 | N4 | HN4 | 179.5° | 179.9° |
C10 | C1 | C8 | H8 | 179.6° | 179.7° |
S1 | C11 | C12 | C14 | 0.7° | 0.0° |
C11 | S1 | N6 | C14 | 0.9° | 0.0° |
S1 | C11 | N1 | HN1 | 179.7° | 180.0° |
S1 | C11 | C12 | H12 | 179.3° | 179.9° |
C11 | C12 | C14 | H12 | 180.0° | 179.9° |
C11 | C12 | C14 | N6 | 0.1° | 0.1° |
C11 | C12 | C14 | C13 | 179.3° | 179.9° |
C12 | C11 | N1 | HN1 | 1.0° | 0.0° |
C12 | C14 | C13 | N8 | 157.0° | 93.6° |
C12 | C14 | N6 | C13 | 179.2° | 179.9° |
C12 | C14 | C13 | H13 | 37.0° | 26.4° |
C12 | C14 | C13 | H13A | 83.0° | 146.4° |
N8 | C13 | C14 | N6 | 23.9° | 86.3° |
N8 | C13 | C14 | H13 | 120.0° | 120.0° |
N8 | C13 | C14 | H13A | 120.0° | 120.0° |
C13 | N8 | C15 | C20 | 97.3° | 171.7° |
C13 | N8 | C15 | C17 | 134.0° | 68.3° |
C13 | N8 | C4 | C16 | 37.3° | 86.9° |
C13 | N8 | C15 | C18 | 21.0° | 51.7° |
C13 | N8 | C4 | H4 | 82.7° | 33.2° |
C13 | N8 | C4 | H5 | 157.3° | 153.2° |
N8 | C13 | H13 | H13A | 116.8° | 120.1° |
N6 | C14 | C12 | H12 | 179.9° | 180.0° |
N6 | C14 | C13 | H13 | 143.9° | 153.7° |
N6 | C14 | C13 | H13A | 96.1° | 33.7° |
C13 | C14 | C12 | H12 | 0.7° | 0.2° |
C14 | C13 | H13 | H13A | 116.8° | 119.9° |
C20 | C15 | C17 | C18 | 110.0° | 120.0° |
C20 | C15 | C17 | O1 | 150.7° | 55.4° |
C20 | C15 | C17 | H17 | 30.7° | 175.5° |
C20 | C15 | C17 | H17A | 89.3° | 64.5° |
C20 | C15 | C18 | H18 | 57.1° | 60.0° |
C20 | C15 | C18 | H18A | 62.9° | 60.0° |
C20 | C15 | C18 | H18B | 177.1° | 180.0° |
C15 | C20 | H20 | H20A | 120.0° | 120.0° |
C15 | C20 | H20 | H20B | 120.0° | 120.0° |
C15 | C20 | H20A | H20B | 120.0° | 120.0° |
C15 | C17 | O1 | H17 | 120.0° | 120.0° |
C15 | C17 | O1 | H17A | 120.0° | 120.0° |
C15 | C17 | O1 | HO1 | 180.0° | 180.0° |
C15 | C17 | H17 | H17A | 119.0° | 120.0° |
C17 | C15 | C18 | H18 | 59.9° | 180.0° |
C17 | C15 | C18 | H18A | 179.9° | 60.0° |
C17 | C15 | C18 | H18B | 60.1° | 60.0° |
C17 | C15 | C20 | H20 | 51.8° | 60.0° |
C17 | C15 | C20 | H20A | 68.2° | 60.0° |
C17 | C15 | C20 | H20B | 171.8° | 180.0° |
C16 | C4 | H4 | H5 | 115.0° | 119.9° |
C4 | C16 | H16 | H16A | 120.0° | 120.0° |
C4 | C16 | H16 | H15 | 120.0° | 120.1° |
C4 | C16 | H16A | H15 | 120.0° | 120.0° |
O1 | C17 | C15 | C18 | 99.2° | 64.5° |
O1 | C17 | H17 | H17A | 119.0° | 120.0° |
C18 | C15 | C17 | H17 | 140.8° | 55.5° |
C18 | C15 | C17 | H17A | 20.8° | 175.5° |
C15 | C18 | H18 | H18A | 120.0° | 120.0° |
C15 | C18 | H18 | H18B | 120.0° | 120.1° |
C15 | C18 | H18A | H18B | 120.0° | 120.0° |
C18 | C15 | C20 | H20 | 55.6° | 180.0° |
C18 | C15 | C20 | H20A | 175.6° | 60.0° |
C18 | C15 | C20 | H20B | 64.4° | 60.0° |
HO1 | O1 | C17 | H17 | 60.0° | 60.0° |
HO1 | O1 | C17 | H17A | 60.0° | 60.0° |
H4 | C4 | C16 | H16 | 60.0° | 175.4° |
H4 | C4 | C16 | H16A | 180.0° | 55.4° |
H4 | C4 | C16 | H15 | 60.0° | 64.5° |
H5 | C4 | C16 | H16 | 60.0° | 64.7° |
H5 | C4 | C16 | H16A | 60.0° | 175.3° |
H5 | C4 | C16 | H15 | 180.0° | 55.4° |
HN4 | N4 | C10 | H10 | 0.4° | 0.2° |
H16 | C16 | H16A | H15 | 120.0° | 120.0° |
H18 | C18 | H18A | H18B | 120.0° | 119.9° |
H19 | C19 | H19A | H19B | 120.0° | 120.0° |
H20 | C20 | H20A | H20B | 120.0° | 120.0° |