SLJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N2 | N3 | sing | 1.28Å | 1.35Å | Aromatic |
N2 | C13 | doub | 1.32Å | 1.36Å | Aromatic |
N3 | C14 | sing | 1.37Å | 1.33Å | Aromatic |
C13 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.47Å | 1.40Å | Aromatic |
C16 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
O1 | C15 | doub | 1.22Å | 1.30Å | |
C14 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
C14 | C15 | sing | 1.42Å | 1.46Å | |
C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | O2 | sing | 1.35Å | 1.24Å | |
C17 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | N1 | sing | 1.39Å | 1.42Å | |
N1 | C9 | sing | 1.47Å | 1.46Å | |
N1 | C8 | sing | 1.46Å | 1.46Å | |
C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C7 | sing | 1.51Å | 1.51Å | |
C7 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
C4 | N | doub | 1.32Å | 1.34Å | Aromatic |
C3 | N | sing | 1.32Å | 1.31Å | Aromatic |
C3 | O | sing | 1.36Å | 1.33Å | |
O | C2 | sing | 1.43Å | 1.45Å | |
C2 | C1 | sing | 1.53Å | 1.42Å | |
C1 | C | sing | 1.53Å | 1.57Å | |
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 | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
O2 | H12 | sing | 0.97Å | 0.95Å | |
N3 | H13 | sing | 0.97Å | 1.00Å | |
C17 | H14 | sing | 1.08Å | 1.08Å | |
C6 | H15 | sing | 1.08Å | 1.08Å | |
C5 | H16 | sing | 1.08Å | 1.08Å | |
C4 | 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 |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N3 | N2 | C13 | 112.0° | 111.5° |
N2 | N3 | C14 | 106.1° | 111.6° |
N2 | N3 | H13 | 127.0° | 124.2° |
N2 | C13 | C16 | 131.6° | 135.2° |
N2 | C13 | C12 | 106.4° | 106.2° |
N3 | C14 | C12 | 110.8° | 106.2° |
N3 | C14 | C15 | 120.9° | 126.9° |
C14 | N3 | H13 | 127.0° | 124.2° |
C16 | C13 | C12 | 122.0° | 118.6° |
C13 | C16 | C17 | 117.1° | 119.8° |
C13 | C16 | H11 | 121.5° | 120.1° |
C13 | C12 | C14 | 104.7° | 104.5° |
C13 | C12 | C11 | 120.2° | 119.3° |
C16 | C17 | C10 | 122.5° | 121.8° |
C17 | C16 | H11 | 121.5° | 120.1° |
C16 | C17 | H14 | 118.7° | 119.1° |
O1 | C15 | C14 | 115.2° | 120.0° |
O1 | C15 | O2 | 122.5° | 120.0° |
C12 | C14 | C15 | 128.3° | 126.9° |
C14 | C12 | C11 | 135.0° | 136.2° |
C14 | C15 | O2 | 122.2° | 120.0° |
C12 | C11 | C10 | 118.0° | 119.3° |
C12 | C11 | H10 | 121.0° | 120.3° |
C15 | O2 | H12 | 109.5° | 114.0° |
C17 | C10 | C11 | 120.1° | 121.2° |
C17 | C10 | N1 | 119.0° | 119.4° |
C10 | C17 | H14 | 118.8° | 119.2° |
C11 | C10 | N1 | 120.8° | 119.4° |
C10 | C11 | H10 | 121.0° | 120.4° |
C10 | N1 | C9 | 120.5° | 120.0° |
C10 | N1 | C8 | 118.1° | 120.0° |
C9 | N1 | C8 | 120.2° | 120.0° |
N1 | C9 | H7 | 109.5° | 109.4° |
N1 | C9 | H8 | 109.4° | 109.5° |
N1 | C9 | H9 | 109.5° | 109.5° |
N1 | C8 | C7 | 116.0° | 109.5° |
N1 | C8 | H5 | 107.8° | 109.5° |
N1 | C8 | H6 | 107.8° | 109.5° |
C5 | C6 | C7 | 119.6° | 118.5° |
C6 | C5 | C4 | 118.5° | 119.3° |
C5 | C6 | H15 | 120.2° | 120.7° |
C6 | C5 | H16 | 120.7° | 120.3° |
C6 | C7 | C8 | 123.2° | 120.5° |
C6 | C7 | C3 | 115.6° | 119.1° |
C7 | C6 | H15 | 120.2° | 120.8° |
C5 | C4 | N | 124.3° | 120.8° |
C4 | C5 | H16 | 120.7° | 120.4° |
C5 | C4 | H17 | 117.8° | 119.6° |
C8 | C7 | C3 | 121.1° | 120.4° |
C7 | C8 | H5 | 107.8° | 109.4° |
C7 | C8 | H6 | 107.8° | 109.5° |
C7 | C3 | N | 125.7° | 120.6° |
C7 | C3 | O | 114.8° | 119.7° |
C4 | N | C3 | 116.1° | 121.7° |
N | C4 | H17 | 117.8° | 119.6° |
N | C3 | O | 119.3° | 119.7° |
C3 | O | C2 | 116.3° | 117.0° |
O | C2 | C1 | 104.8° | 109.5° |
O | C2 | H3 | 110.6° | 109.5° |
O | C2 | H4 | 110.7° | 109.5° |
C2 | C1 | C | 107.7° | 109.5° |
C2 | C1 | H1 | 109.9° | 109.5° |
C2 | C1 | H2 | 109.9° | 109.4° |
C1 | C2 | H3 | 110.6° | 109.4° |
C1 | C2 | H4 | 110.6° | 109.4° |
C | C1 | H1 | 109.9° | 109.5° |
C | C1 | H2 | 109.9° | 109.5° |
C1 | C | H18 | 109.5° | 109.5° |
C1 | C | H19 | 109.5° | 109.5° |
C1 | C | H20 | 109.5° | 109.5° |
H1 | C1 | H2 | 109.5° | 109.4° |
H3 | C2 | H4 | 109.4° | 109.5° |
H5 | C8 | H6 | 109.4° | 109.4° |
H7 | C9 | H8 | 109.5° | 109.5° |
H7 | C9 | H9 | 109.5° | 109.5° |
H8 | C9 | H9 | 109.5° | 109.5° |
H18 | C | H19 | 109.5° | 109.5° |
H18 | C | H20 | 109.4° | 109.4° |
H19 | C | H20 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | N3 | C14 | H13 | 180.0° | 179.7° |
N3 | N2 | C13 | C16 | 177.9° | 179.9° |
N3 | N2 | C13 | C12 | 1.2° | 0.4° |
N2 | N3 | C14 | C12 | 1.5° | 0.3° |
N2 | N3 | C14 | C15 | 178.2° | 179.8° |
C13 | N2 | N3 | C14 | 1.6° | 0.5° |
N2 | C13 | C16 | C12 | 178.9° | 179.6° |
N2 | C13 | C16 | C17 | 179.6° | 180.0° |
N2 | C13 | C12 | C14 | 0.2° | 0.2° |
N2 | C13 | C12 | C11 | 178.7° | 179.8° |
N2 | C13 | C16 | H11 | 0.4° | 0.3° |
C13 | N2 | N3 | H13 | 178.4° | 179.9° |
N3 | C14 | C12 | C13 | 0.8° | 0.0° |
N3 | C14 | C15 | O1 | 6.3° | 180.0° |
N3 | C14 | C12 | C15 | 179.6° | 179.9° |
N3 | C14 | C12 | C11 | 179.5° | 180.0° |
N3 | C14 | C15 | O2 | 178.3° | 0.1° |
C13 | C16 | C17 | H11 | 180.0° | 179.7° |
C16 | C13 | C12 | C14 | 178.9° | 180.0° |
C16 | C13 | C12 | C11 | 2.1° | 0.0° |
C13 | C16 | C17 | C10 | 0.6° | 0.7° |
C13 | C16 | C17 | H14 | 179.4° | 180.0° |
C12 | C13 | C16 | C17 | 1.4° | 0.4° |
C13 | C12 | C14 | C11 | 178.8° | 180.0° |
C13 | C12 | C14 | C15 | 178.9° | 179.9° |
C13 | C12 | C11 | C10 | 0.7° | 0.0° |
C13 | C12 | C11 | H10 | 179.3° | 179.9° |
C12 | C13 | C16 | H11 | 178.5° | 180.0° |
C16 | C17 | C10 | H14 | 180.0° | 179.3° |
C16 | C17 | C10 | C11 | 2.0° | 0.7° |
C16 | C17 | C10 | N1 | 179.5° | 179.7° |
O1 | C15 | C14 | C12 | 174.1° | 0.1° |
O1 | C15 | C14 | O2 | 175.4° | 179.9° |
O1 | C15 | O2 | H12 | 0.0° | 0.1° |
C12 | C14 | C15 | O2 | 1.3° | 180.0° |
C14 | C12 | C11 | C10 | 179.3° | 180.0° |
C14 | C12 | C11 | H10 | 0.7° | 0.1° |
C12 | C14 | N3 | H13 | 178.5° | 180.0° |
C15 | C14 | C12 | C11 | 0.1° | 0.1° |
C14 | C15 | O2 | H12 | 175.1° | 180.0° |
C15 | C14 | N3 | H13 | 1.8° | 0.1° |
C12 | C11 | C10 | C17 | 1.3° | 0.3° |
C12 | C11 | C10 | H10 | 180.0° | 179.9° |
C12 | C11 | C10 | N1 | 179.8° | 180.0° |
C17 | C10 | C11 | N1 | 178.5° | 179.7° |
C17 | C10 | N1 | C9 | 5.9° | 179.7° |
C17 | C10 | N1 | C8 | 173.4° | 0.3° |
C17 | C10 | C11 | H10 | 178.7° | 179.7° |
C10 | C17 | C16 | H11 | 179.4° | 179.6° |
C11 | C10 | N1 | C9 | 175.6° | 0.0° |
C11 | C10 | N1 | C8 | 8.1° | 180.0° |
C11 | C10 | C17 | H14 | 178.0° | 180.0° |
C10 | N1 | C9 | C8 | 167.3° | 180.0° |
C10 | N1 | C8 | C7 | 85.9° | 90.0° |
C10 | N1 | C8 | H5 | 35.1° | 30.0° |
C10 | N1 | C8 | H6 | 153.1° | 150.0° |
C10 | N1 | C9 | H7 | 180.0° | 90.0° |
C10 | N1 | C9 | H8 | 60.0° | 150.0° |
C10 | N1 | C9 | H9 | 60.0° | 30.0° |
N1 | C10 | C11 | H10 | 0.2° | 0.1° |
N1 | C10 | C17 | H14 | 0.5° | 0.4° |
C9 | N1 | C8 | C7 | 106.5° | 90.0° |
C9 | N1 | C8 | H5 | 132.5° | 150.0° |
C9 | N1 | C8 | H6 | 14.5° | 30.0° |
N1 | C9 | H7 | H8 | 120.0° | 120.0° |
N1 | C9 | H7 | H9 | 120.0° | 120.0° |
N1 | C9 | H8 | H9 | 120.0° | 120.0° |
N1 | C8 | C7 | C6 | 13.8° | 99.9° |
N1 | C8 | C7 | H5 | 121.0° | 120.0° |
N1 | C8 | C7 | H6 | 121.0° | 120.1° |
N1 | C8 | C7 | C3 | 168.0° | 80.0° |
N1 | C8 | H5 | H6 | 117.0° | 120.0° |
C8 | N1 | C9 | H7 | 12.7° | 90.0° |
C8 | N1 | C9 | H8 | 107.2° | 30.0° |
C8 | N1 | C9 | H9 | 132.8° | 150.0° |
C5 | C6 | C7 | H15 | 180.0° | 180.0° |
C6 | C5 | C4 | H16 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 176.6° | 180.0° |
C5 | C6 | C7 | C3 | 1.7° | 0.0° |
C6 | C5 | C4 | N | 0.2° | 0.0° |
C6 | C5 | C4 | H17 | 179.8° | 180.0° |
C7 | C6 | C5 | C4 | 1.1° | 0.0° |
C6 | C7 | C8 | C3 | 178.2° | 180.0° |
C6 | C7 | C3 | N | 1.3° | 0.0° |
C6 | C7 | C3 | O | 177.2° | 179.8° |
C6 | C7 | C8 | H5 | 107.2° | 20.0° |
C6 | C7 | C8 | H6 | 134.8° | 140.0° |
C7 | C6 | C5 | H16 | 178.9° | 180.0° |
C5 | C4 | N | H17 | 180.0° | 180.0° |
C5 | C4 | N | C3 | 0.7° | 0.0° |
C4 | C5 | C6 | H15 | 178.9° | 180.0° |
C8 | C7 | C3 | N | 177.1° | 180.0° |
C8 | C7 | C3 | O | 1.2° | 0.2° |
C7 | C8 | H5 | H6 | 117.0° | 120.0° |
C8 | C7 | C6 | H15 | 3.4° | 0.0° |
C7 | C3 | N | C4 | 0.0° | 0.0° |
C7 | C3 | N | O | 175.7° | 179.8° |
C7 | C3 | O | C2 | 179.6° | 179.7° |
C3 | C7 | C8 | H5 | 71.1° | 160.0° |
C3 | C7 | C8 | H6 | 47.0° | 40.0° |
C3 | C7 | C6 | H15 | 178.3° | 180.0° |
C4 | N | C3 | O | 175.8° | 179.8° |
N | C4 | C5 | H16 | 179.8° | 180.0° |
N | C3 | O | C2 | 3.4° | 0.1° |
C3 | N | C4 | H17 | 179.3° | 180.0° |
C3 | O | C2 | C1 | 178.5° | 180.0° |
C3 | O | C2 | H3 | 62.3° | 59.9° |
C3 | O | C2 | H4 | 59.2° | 60.1° |
O | C2 | C1 | H3 | 119.3° | 120.1° |
O | C2 | C1 | H4 | 119.3° | 120.0° |
O | C2 | C1 | C | 172.9° | 179.9° |
O | C2 | C1 | H1 | 53.2° | 60.0° |
O | C2 | C1 | H2 | 67.3° | 59.9° |
O | C2 | H3 | H4 | 122.2° | 120.0° |
C2 | C1 | C | H1 | 119.7° | 120.0° |
C2 | C1 | C | H2 | 119.7° | 120.0° |
C2 | C1 | H1 | H2 | 120.8° | 119.9° |
C1 | C2 | H3 | H4 | 122.2° | 119.9° |
C2 | C1 | C | H18 | 180.0° | 180.0° |
C2 | C1 | C | H19 | 60.0° | 60.0° |
C2 | C1 | C | H20 | 60.0° | 60.0° |
C | C1 | H1 | H2 | 120.8° | 120.0° |
C | C1 | C2 | H3 | 67.8° | 60.0° |
C | C1 | C2 | H4 | 53.6° | 60.0° |
C1 | C | H18 | H19 | 120.0° | 120.1° |
C1 | C | H18 | H20 | 120.0° | 120.0° |
C1 | C | H19 | H20 | 120.0° | 120.0° |
H1 | C1 | C2 | H3 | 172.5° | 60.1° |
H1 | C1 | C2 | H4 | 66.1° | 180.0° |
H1 | C1 | C | H18 | 60.3° | 59.9° |
H1 | C1 | C | H19 | 179.7° | NaN° |
H1 | C1 | C | H20 | 59.7° | 60.0° |
H2 | C1 | C2 | H3 | 51.9° | 180.0° |
H2 | C1 | C2 | H4 | 173.4° | 60.0° |
H2 | C1 | C | H18 | 60.3° | 60.1° |
H2 | C1 | C | H19 | 59.7° | 60.0° |
H2 | C1 | C | H20 | 179.7° | 180.0° |
H7 | C9 | H8 | H9 | 120.0° | 120.0° |
H11 | C16 | C17 | H14 | 0.5° | 0.4° |
H15 | C6 | C5 | H16 | 1.1° | 0.1° |
H16 | C5 | C4 | H17 | 0.2° | 0.0° |
H18 | C | H19 | H20 | 120.0° | 119.9° |