RFF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
C1 | C2 | sing | 1.46Å | 1.42Å | Aromatic |
N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
C2 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
C3 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
N | C21 | sing | 1.36Å | 1.37Å | Aromatic |
N | C | sing | 1.47Å | 1.46Å | |
C21 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
N2 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | N3 | sing | 1.40Å | 1.42Å | |
N3 | C6 | sing | 1.35Å | 1.36Å | |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C6 | O | doub | 1.21Å | 1.23Å | |
C19 | C18 | sing | 1.53Å | 1.48Å | |
C19 | C17 | sing | 1.53Å | 1.51Å | |
C18 | C17 | sing | 1.53Å | 1.51Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | C15 | sing | 1.51Å | 1.52Å | |
C8 | N4 | sing | 1.47Å | 1.48Å | |
O1 | S | doub | 1.42Å | 1.43Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
C17 | C20 | sing | 1.47Å | 1.47Å | |
C16 | S | sing | 1.81Å | 1.78Å | |
S | N4 | sing | 1.66Å | 1.63Å | |
S | O2 | doub | 1.42Å | 1.43Å | |
N4 | C9 | sing | 1.47Å | 1.47Å | |
C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | N5 | trip | 1.14Å | 1.14Å | |
C10 | C9 | sing | 1.51Å | 1.51Å | |
C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | CL | sing | 1.74Å | 1.74Å | |
C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C19 | H6 | sing | 1.09Å | 1.10Å | |
C19 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C11 | H16 | sing | 1.08Å | 1.08Å | |
C3 | H17 | sing | 1.08Å | 1.08Å | |
C | H18 | sing | 1.09Å | 1.10Å | |
C | H19 | sing | 1.09Å | 1.10Å | |
C | H20 | sing | 1.09Å | 1.10Å | |
C1 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C1 | C2 | 111.7° | 107.7° |
C1 | N1 | N | 106.5° | 110.1° |
N1 | C1 | H21 | 124.1° | 126.2° |
C1 | C2 | C3 | 139.6° | 134.8° |
C1 | C2 | C21 | 104.2° | 106.2° |
C2 | C1 | H21 | 124.2° | 126.1° |
N1 | N | C21 | 111.3° | 109.1° |
N1 | N | C | 118.8° | 125.4° |
C3 | C2 | C21 | 116.2° | 119.0° |
C2 | C3 | N2 | 124.3° | 120.3° |
C2 | C3 | H17 | 117.8° | 119.9° |
C2 | C21 | N | 106.3° | 106.9° |
C2 | C21 | C5 | 120.6° | 118.2° |
C3 | N2 | C4 | 118.0° | 122.4° |
N2 | C3 | H17 | 117.8° | 119.8° |
C21 | N | C | 129.9° | 125.5° |
N | C21 | C5 | 133.1° | 134.9° |
N | C | H18 | 109.5° | 109.5° |
N | C | H19 | 109.4° | 109.5° |
N | C | H20 | 109.4° | 109.5° |
C21 | C5 | C4 | 117.0° | 118.7° |
C21 | C5 | N3 | 122.7° | 120.6° |
N2 | C4 | C5 | 123.9° | 121.3° |
N2 | C4 | H2 | 118.0° | 119.4° |
C4 | C5 | N3 | 120.1° | 120.6° |
C5 | C4 | H2 | 118.0° | 119.3° |
C5 | N3 | C6 | 124.9° | 120.0° |
C5 | N3 | H1 | 117.5° | 120.0° |
N3 | C6 | C7 | 114.9° | 120.0° |
N3 | C6 | O | 123.3° | 120.0° |
C6 | N3 | H1 | 117.6° | 120.0° |
C7 | C6 | O | 121.8° | 120.0° |
C6 | C7 | C8 | 109.0° | 109.2° |
C6 | C7 | C15 | 109.7° | 109.2° |
C6 | C7 | H3 | 109.0° | 109.2° |
C18 | C19 | C17 | 60.7° | 60.0° |
C19 | C18 | C17 | 60.7° | 60.0° |
C18 | C19 | H6 | 119.9° | 117.5° |
C18 | C19 | H7 | 119.9° | 117.5° |
C19 | C18 | H8 | 119.9° | 117.5° |
C19 | C18 | H9 | 119.9° | 117.5° |
C19 | C17 | C18 | 58.6° | 60.1° |
C19 | C17 | C16 | 121.9° | 117.5° |
C19 | C17 | C20 | 116.4° | 117.5° |
C17 | C19 | H6 | 119.9° | 117.5° |
C17 | C19 | H7 | 119.9° | 117.5° |
C18 | C17 | C16 | 122.7° | 117.5° |
C18 | C17 | C20 | 116.9° | 117.5° |
C17 | C18 | H8 | 119.9° | 117.6° |
C17 | C18 | H9 | 119.9° | 117.5° |
C8 | C7 | C15 | 111.0° | 110.8° |
C7 | C8 | N4 | 108.7° | 107.9° |
C8 | C7 | H3 | 109.0° | 109.2° |
C7 | C8 | H4 | 109.6° | 109.7° |
C7 | C8 | H5 | 109.7° | 109.7° |
C7 | C15 | C14 | 120.1° | 117.6° |
C7 | C15 | C10 | 120.5° | 122.9° |
C15 | C7 | H3 | 109.1° | 109.2° |
C8 | N4 | S | 125.0° | 121.3° |
C8 | N4 | C9 | 114.9° | 117.3° |
N4 | C8 | H4 | 109.7° | 109.8° |
N4 | C8 | H5 | 109.7° | 109.8° |
O1 | S | C16 | 108.7° | 110.5° |
O1 | S | N4 | 107.1° | 104.3° |
O1 | S | O2 | 119.1° | 121.0° |
C16 | C17 | C20 | 111.3° | 115.5° |
C17 | C16 | S | 120.3° | 109.5° |
C17 | C16 | H10 | 106.7° | 109.4° |
C17 | C16 | H11 | 106.7° | 109.5° |
C17 | C20 | N5 | 177.6° | 180.0° |
C16 | S | N4 | 105.9° | 104.4° |
C16 | S | O2 | 108.1° | 110.6° |
S | C16 | H10 | 106.7° | 109.5° |
S | C16 | H11 | 106.7° | 109.5° |
N4 | S | O2 | 107.2° | 104.3° |
S | N4 | C9 | 119.1° | 121.4° |
N4 | C9 | C10 | 110.2° | 109.7° |
N4 | C9 | H12 | 109.3° | 109.5° |
N4 | C9 | H13 | 109.3° | 109.4° |
C14 | C15 | C10 | 119.2° | 119.5° |
C15 | C14 | C13 | 119.7° | 120.6° |
C15 | C14 | H14 | 120.1° | 119.7° |
C15 | C10 | C9 | 122.4° | 122.3° |
C15 | C10 | C11 | 119.2° | 119.9° |
C14 | C13 | CL | 119.3° | 120.1° |
C14 | C13 | C12 | 121.6° | 119.8° |
C13 | C14 | H14 | 120.2° | 119.7° |
C9 | C10 | C11 | 118.4° | 117.8° |
C10 | C9 | H12 | 109.3° | 109.4° |
C10 | C9 | H13 | 109.3° | 109.4° |
C10 | C11 | C12 | 121.2° | 120.5° |
C10 | C11 | H16 | 119.4° | 119.8° |
CL | C13 | C12 | 119.1° | 120.1° |
C13 | C12 | C11 | 119.0° | 119.7° |
C13 | C12 | H15 | 120.5° | 120.1° |
C11 | C12 | H15 | 120.5° | 120.2° |
C12 | C11 | H16 | 119.4° | 119.7° |
H4 | C8 | H5 | 109.5° | 109.8° |
H6 | C19 | H7 | 109.5° | 115.6° |
H8 | C18 | H9 | 109.4° | 115.5° |
H10 | C16 | H11 | 109.5° | 109.5° |
H12 | C9 | H13 | 109.4° | 109.4° |
H18 | C | H19 | 109.4° | 109.4° |
H18 | C | H20 | 109.5° | 109.5° |
H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C1 | C2 | H21 | 180.0° | 179.9° |
N1 | C1 | C2 | C3 | 177.9° | 180.0° |
N1 | C1 | C2 | C21 | 0.8° | 0.0° |
C1 | N1 | N | C21 | 0.1° | 0.0° |
C1 | N1 | N | C | 179.9° | 180.0° |
C2 | C1 | N1 | N | 0.6° | 0.0° |
C1 | C2 | C3 | C21 | 178.6° | 179.9° |
C1 | C2 | C3 | N2 | 178.2° | 180.0° |
C1 | C2 | C21 | N | 0.7° | 0.0° |
C1 | C2 | C21 | C5 | 179.8° | 180.0° |
C1 | C2 | C3 | H17 | 1.8° | 0.0° |
N1 | N | C21 | C2 | 0.4° | 0.0° |
N1 | N | C21 | C | 179.7° | 180.0° |
N1 | N | C21 | C5 | 179.8° | 180.0° |
N1 | N | C | H18 | 0.0° | 95.2° |
N1 | N | C | H19 | 120.0° | 144.9° |
N1 | N | C | H20 | 120.0° | 24.9° |
N | N1 | C1 | H21 | 179.4° | 179.9° |
C2 | C3 | N2 | H17 | 180.0° | 180.0° |
C3 | C2 | C21 | N | 178.4° | 180.0° |
C3 | C2 | C21 | C5 | 1.1° | 0.1° |
C2 | C3 | N2 | C4 | 0.9° | 0.0° |
C3 | C2 | C1 | H21 | 2.1° | 0.0° |
C21 | C2 | C3 | N2 | 0.4° | 0.1° |
C2 | C21 | N | C5 | 179.4° | 179.9° |
C2 | C21 | N | C | 179.3° | 179.9° |
C2 | C21 | C5 | C4 | 2.0° | 0.1° |
C2 | C21 | C5 | N3 | 172.4° | 180.0° |
C21 | C2 | C3 | H17 | 179.6° | 180.0° |
C21 | C2 | C1 | H21 | 179.2° | 179.9° |
C3 | N2 | C4 | C5 | 0.2° | 0.0° |
C3 | N2 | C4 | H2 | 179.8° | 180.0° |
N | C21 | C5 | C4 | 177.3° | 180.0° |
N | C21 | C5 | N3 | 8.2° | 0.1° |
C21 | N | C | H18 | 179.7° | 84.8° |
C21 | N | C | H19 | 59.7° | 35.1° |
C21 | N | C | H20 | 60.3° | 155.1° |
C | N | C21 | C5 | 0.1° | 0.0° |
N | C | H18 | H19 | 120.0° | 119.9° |
N | C | H18 | H20 | 120.0° | 120.1° |
N | C | H19 | H20 | 120.0° | 120.0° |
C21 | C5 | C4 | N2 | 1.6° | 0.1° |
C21 | C5 | C4 | N3 | 174.6° | 179.9° |
C21 | C5 | N3 | C6 | 103.8° | 145.4° |
C21 | C5 | N3 | H1 | 76.2° | 34.6° |
C21 | C5 | C4 | H2 | 178.4° | 180.0° |
N2 | C4 | C5 | H2 | 180.0° | 180.0° |
N2 | C4 | C5 | N3 | 173.0° | 180.0° |
C4 | N2 | C3 | H17 | 179.1° | 180.0° |
C4 | C5 | N3 | C6 | 70.5° | 34.7° |
C4 | C5 | N3 | H1 | 109.5° | 145.3° |
C5 | N3 | C6 | H1 | 180.0° | 180.0° |
C5 | N3 | C6 | C7 | 178.9° | 175.5° |
C5 | N3 | C6 | O | 2.5° | 4.4° |
N3 | C5 | C4 | H2 | 6.9° | 0.0° |
N3 | C6 | C7 | O | 178.7° | 180.0° |
N3 | C6 | C7 | C8 | 85.2° | 180.0° |
N3 | C6 | C7 | C15 | 153.1° | 58.6° |
N3 | C6 | C7 | H3 | 33.6° | 60.7° |
C6 | C7 | C8 | C15 | 121.0° | 120.3° |
C6 | C7 | C8 | H3 | 118.8° | 119.4° |
C6 | C7 | C15 | H3 | 119.4° | 119.3° |
C6 | C7 | C8 | N4 | 71.0° | 73.0° |
C6 | C7 | C15 | C14 | 79.2° | 79.2° |
C6 | C7 | C15 | C10 | 95.7° | 100.7° |
C7 | C6 | N3 | H1 | 1.1° | 4.5° |
C6 | C7 | C8 | H4 | 48.8° | 46.7° |
C6 | C7 | C8 | H5 | 169.1° | 167.4° |
O | C6 | C7 | C8 | 93.4° | 0.0° |
O | C6 | C7 | C15 | 28.3° | 121.4° |
O | C6 | N3 | H1 | 177.5° | 175.5° |
O | C6 | C7 | H3 | 147.7° | 119.3° |
C18 | C19 | C17 | H6 | 109.6° | 107.4° |
C18 | C19 | C17 | H7 | 109.7° | 107.5° |
C19 | C18 | C17 | H8 | 109.7° | 107.4° |
C19 | C18 | C17 | H9 | 109.7° | 107.5° |
C18 | C19 | C17 | C16 | 111.4° | 107.5° |
C18 | C19 | C17 | C20 | 106.7° | 107.5° |
C18 | C19 | H6 | H7 | 144.4° | 145.6° |
C19 | C18 | H8 | H9 | 144.4° | 145.6° |
C19 | C17 | C16 | C20 | 143.6° | 145.7° |
C19 | C17 | C16 | S | 121.1° | 179.9° |
C19 | C17 | C20 | N5 | 124.8° | 1.9° |
C17 | C19 | H6 | H7 | 144.4° | 145.8° |
C19 | C17 | C16 | H10 | 0.4° | 59.9° |
C19 | C17 | C16 | H11 | 117.4° | 60.1° |
C18 | C17 | C16 | C20 | 145.7° | 145.6° |
C18 | C17 | C16 | S | 50.3° | 111.2° |
C18 | C17 | C20 | N5 | 168.7° | 66.8° |
C17 | C18 | H8 | H9 | 144.3° | 145.8° |
C18 | C17 | C16 | H10 | 71.2° | 8.8° |
C18 | C17 | C16 | H11 | 171.9° | 128.8° |
C8 | C7 | C15 | H3 | 120.1° | 120.3° |
C7 | C8 | N4 | H4 | 119.9° | 119.6° |
C7 | C8 | N4 | H5 | 119.9° | 119.6° |
C7 | C8 | N4 | S | 126.0° | 115.7° |
C7 | C8 | N4 | C9 | 65.9° | 64.3° |
C8 | C7 | C15 | C14 | 160.3° | 160.5° |
C8 | C7 | C15 | C10 | 24.8° | 19.6° |
C7 | C8 | H4 | H5 | 120.3° | 120.7° |
C15 | C7 | C8 | N4 | 49.9° | 47.4° |
C7 | C15 | C14 | C10 | 174.9° | 179.9° |
C7 | C15 | C14 | C13 | 172.5° | 179.5° |
C7 | C15 | C10 | C9 | 10.0° | 0.7° |
C7 | C15 | C10 | C11 | 172.0° | 179.3° |
C15 | C7 | C8 | H4 | 169.8° | 167.1° |
C15 | C7 | C8 | H5 | 70.0° | 72.2° |
C7 | C15 | C14 | H14 | 7.5° | 0.5° |
C8 | N4 | S | O1 | 25.3° | 26.0° |
C8 | N4 | S | C16 | 90.7° | 90.0° |
C8 | N4 | S | C9 | 167.7° | 180.0° |
C8 | N4 | S | O2 | 154.1° | 153.9° |
C8 | N4 | C9 | C10 | 48.7° | 44.3° |
N4 | C8 | C7 | H3 | 170.1° | 167.7° |
N4 | C8 | H4 | H5 | 120.4° | 120.8° |
C8 | N4 | C9 | H12 | 168.8° | 75.7° |
C8 | N4 | C9 | H13 | 71.4° | 164.4° |
O1 | S | C16 | C17 | 61.5° | 68.4° |
O1 | S | C16 | N4 | 114.8° | 111.6° |
O1 | S | C16 | O2 | 130.6° | 136.8° |
O1 | S | N4 | O2 | 128.9° | 127.9° |
O1 | S | N4 | C9 | 142.4° | 153.9° |
O1 | S | C16 | H10 | 60.0° | 171.6° |
O1 | S | C16 | H11 | 176.9° | 51.6° |
C17 | C16 | S | H10 | 121.5° | 120.0° |
C17 | C16 | S | H11 | 121.5° | 120.0° |
C17 | C16 | S | N4 | 176.4° | 180.0° |
C17 | C16 | S | O2 | 69.1° | 68.4° |
C16 | C17 | C20 | N5 | 20.9° | 147.5° |
C16 | C17 | C19 | H6 | 1.8° | 145.1° |
C16 | C17 | C19 | H7 | 138.9° | 0.0° |
C16 | C17 | C18 | H8 | 140.2° | 0.1° |
C16 | C17 | C18 | H9 | 0.4° | 145.0° |
C17 | C16 | H10 | H11 | 115.1° | 120.0° |
C20 | C17 | C16 | S | 95.3° | 34.4° |
C20 | C17 | C19 | H6 | 143.6° | 0.1° |
C20 | C17 | C19 | H7 | 2.9° | 145.0° |
C20 | C17 | C18 | H8 | 3.7° | 145.0° |
C20 | C17 | C18 | H9 | 144.3° | 0.1° |
C20 | C17 | C16 | H10 | 143.2° | 154.4° |
C20 | C17 | C16 | H11 | 26.2° | 85.6° |
C16 | S | N4 | O2 | 115.2° | 116.1° |
C16 | S | N4 | C9 | 101.6° | 90.0° |
S | C16 | H10 | H11 | 115.1° | 120.0° |
S | N4 | C9 | C10 | 142.4° | 135.7° |
S | N4 | C8 | H4 | 6.1° | 4.0° |
S | N4 | C8 | H5 | 114.1° | 124.8° |
N4 | S | C16 | H10 | 54.9° | 60.0° |
N4 | S | C16 | H11 | 62.1° | 60.0° |
S | N4 | C9 | H12 | 22.3° | 104.3° |
S | N4 | C9 | H13 | 97.5° | 15.6° |
O2 | S | N4 | C9 | 13.6° | 26.1° |
O2 | S | C16 | H10 | 169.4° | 51.6° |
O2 | S | C16 | H11 | 52.5° | 171.6° |
N4 | C9 | C10 | C15 | 20.1° | 11.1° |
N4 | C9 | C10 | H12 | 120.1° | 120.1° |
N4 | C9 | C10 | H13 | 120.1° | 120.1° |
N4 | C9 | C10 | C11 | 161.9° | 169.0° |
C9 | N4 | C8 | H4 | 174.2° | 176.0° |
C9 | N4 | C8 | H5 | 54.0° | 55.2° |
N4 | C9 | H12 | H13 | 119.7° | 119.9° |
C15 | C14 | C13 | H14 | 180.0° | 180.0° |
C14 | C15 | C10 | C9 | 175.1° | 179.4° |
C14 | C15 | C10 | C11 | 3.0° | 0.6° |
C15 | C14 | C13 | CL | 178.7° | 180.0° |
C15 | C14 | C13 | C12 | 0.1° | 0.0° |
C14 | C15 | C7 | H3 | 40.2° | 40.2° |
C10 | C15 | C14 | C13 | 2.5° | 0.4° |
C15 | C10 | C9 | C11 | 178.1° | 180.0° |
C15 | C10 | C11 | C12 | 1.2° | 0.4° |
C10 | C15 | C7 | H3 | 145.0° | 140.0° |
C15 | C10 | C9 | H12 | 140.2° | 109.0° |
C15 | C10 | C9 | H13 | 100.0° | 131.1° |
C10 | C15 | C14 | H14 | 177.5° | 179.7° |
C15 | C10 | C11 | H16 | 178.8° | 179.7° |
C14 | C13 | CL | C12 | 178.9° | 180.0° |
C14 | C13 | C12 | C11 | 1.6° | 0.2° |
C14 | C13 | C12 | H15 | 178.4° | 179.8° |
C9 | C10 | C11 | C12 | 176.9° | 179.6° |
C10 | C9 | H12 | H13 | 119.6° | 119.8° |
C9 | C10 | C11 | H16 | 3.1° | 0.3° |
C10 | C11 | C12 | C13 | 1.1° | 0.0° |
C10 | C11 | C12 | H16 | 180.0° | 179.9° |
C11 | C10 | C9 | H12 | 41.7° | 70.9° |
C11 | C10 | C9 | H13 | 78.0° | 48.9° |
C10 | C11 | C12 | H15 | 178.9° | 180.0° |
CL | C13 | C12 | C11 | 179.5° | 179.8° |
CL | C13 | C14 | H14 | 1.3° | 0.0° |
CL | C13 | C12 | H15 | 0.5° | 0.2° |
C13 | C12 | C11 | H15 | 180.0° | 180.0° |
C12 | C13 | C14 | H14 | 179.8° | 180.0° |
C13 | C12 | C11 | H16 | 178.9° | 179.9° |
H3 | C7 | C8 | H4 | 70.0° | 72.6° |
H3 | C7 | C8 | H5 | 50.2° | 48.1° |
H6 | C19 | C18 | H8 | 140.7° | 144.9° |
H6 | C19 | C18 | H9 | 0.0° | 0.0° |
H7 | C19 | C18 | H8 | 0.0° | 0.0° |
H7 | C19 | C18 | H9 | 140.7° | 145.0° |
H15 | C12 | C11 | H16 | 1.1° | 0.1° |
H18 | C | H19 | H20 | 120.0° | 120.0° |