Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
N1 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C4A | sing | 1.39Å | 1.40Å | Aromatic |
C4 | C12 | sing | 1.51Å | 1.52Å | |
C4A | N5 | sing | 1.39Å | 1.42Å | |
C4A | C11 | doub | 1.39Å | 1.41Å | Aromatic |
N5 | C6 | sing | 1.32Å | 1.33Å | |
N5 | HN5 | sing | 0.97Å | 1.02Å | |
C6 | C6A | sing | 1.46Å | 1.52Å | |
C6 | O13 | doub | 1.22Å | 1.24Å | |
C6A | C7 | doub | 1.40Å | 1.40Å | Aromatic |
C6A | C10 | sing | 1.40Å | 1.41Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | N10 | sing | 1.32Å | 1.35Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
N10 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
C10 | N11 | sing | 1.38Å | 1.42Å | |
N11 | C11 | sing | 1.39Å | 1.49Å | |
N11 | C14 | sing | 1.47Å | 1.46Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.11Å | |
C12 | H123 | sing | 1.09Å | 1.12Å | |
C14 | C15 | sing | 1.53Å | 1.49Å | |
C14 | C16 | sing | 1.53Å | 1.48Å | |
C14 | H14 | sing | 1.09Å | 1.12Å | |
C15 | C16 | sing | 1.53Å | 1.49Å | |
C15 | H151 | sing | 1.09Å | 1.11Å | |
C15 | H152 | sing | 1.09Å | 1.11Å | |
C16 | H161 | sing | 1.09Å | 1.11Å | |
C16 | H162 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C11 | 118.6° | 121.9° |
N1 | C2 | C3 | 122.9° | 120.9° |
N1 | C2 | H2 | 117.0° | 119.6° |
N1 | C11 | C4A | 121.2° | 120.2° |
N1 | C11 | N11 | 118.1° | 118.8° |
C3 | C2 | H2 | 120.2° | 119.5° |
C2 | C3 | C4 | 119.1° | 119.2° |
C2 | C3 | H3 | 121.1° | 120.4° |
C4 | C3 | H3 | 119.8° | 120.4° |
C3 | C4 | C4A | 119.0° | 118.6° |
C3 | C4 | C12 | 120.1° | 120.7° |
C4A | C4 | C12 | 120.9° | 120.7° |
C4 | C4A | N5 | 119.0° | 119.2° |
C4 | C4A | C11 | 119.3° | 119.1° |
C4 | C12 | H121 | 120.1° | 109.4° |
C4 | C12 | H122 | 108.4° | 109.5° |
C4 | C12 | H123 | 108.4° | 109.5° |
N5 | C4A | C11 | 121.7° | 121.7° |
C4A | N5 | C6 | 131.4° | 126.6° |
C4A | N5 | HN5 | 118.5° | 116.8° |
C4A | C11 | N11 | 120.6° | 120.9° |
C6 | N5 | HN5 | 110.1° | 116.6° |
N5 | C6 | C6A | 120.5° | 125.7° |
N5 | C6 | O13 | 120.9° | 117.1° |
C6A | C6 | O13 | 118.5° | 117.2° |
C6 | C6A | C7 | 117.9° | 120.0° |
C6 | C6A | C10 | 122.3° | 121.2° |
C7 | C6A | C10 | 118.7° | 118.8° |
C6A | C7 | C8 | 119.7° | 118.4° |
C6A | C7 | H7 | 121.8° | 120.8° |
C6A | C10 | N10 | 121.3° | 120.3° |
C6A | C10 | N11 | 121.3° | 119.8° |
C8 | C7 | H7 | 118.4° | 120.8° |
C7 | C8 | C9 | 118.7° | 119.5° |
C7 | C8 | H8 | 119.4° | 120.2° |
C9 | C8 | H8 | 121.9° | 120.3° |
C8 | C9 | N10 | 123.4° | 121.2° |
C8 | C9 | H9 | 119.6° | 119.4° |
N10 | C9 | H9 | 117.0° | 119.5° |
C9 | N10 | C10 | 118.1° | 121.9° |
N10 | C10 | N11 | 117.3° | 119.9° |
C10 | N11 | C11 | 117.3° | 119.4° |
C10 | N11 | C14 | 114.3° | 120.3° |
C11 | N11 | C14 | 114.9° | 120.3° |
N11 | C14 | C15 | 116.4° | 117.5° |
N11 | C14 | C16 | 116.5° | 117.5° |
N11 | C14 | H14 | 94.2° | 115.6° |
H121 | C12 | H122 | 108.4° | 109.4° |
H121 | C12 | H123 | 108.4° | 109.5° |
H122 | C12 | H123 | 101.6° | 109.5° |
C15 | C14 | C16 | 60.2° | 60.0° |
C15 | C14 | H14 | 135.1° | 117.5° |
C14 | C15 | C16 | 59.7° | 60.0° |
C14 | C15 | H151 | 135.2° | 117.5° |
C14 | C15 | H152 | 135.2° | 117.5° |
C16 | C14 | H14 | 134.9° | 117.5° |
C14 | C16 | C15 | 60.1° | 60.0° |
C14 | C16 | H161 | 134.9° | 117.5° |
C14 | C16 | H162 | 134.9° | 117.5° |
C16 | C15 | H151 | 135.2° | 117.5° |
C16 | C15 | H152 | 135.2° | 117.5° |
C15 | C16 | H161 | 135.0° | 117.5° |
C15 | C16 | H162 | 135.0° | 117.5° |
H151 | C15 | H152 | 70.3° | 115.6° |
H161 | C16 | H162 | 70.6° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C3 | H2 | 179.9° | 180.0° |
N1 | C2 | C3 | C4 | 0.1° | 1.0° |
N1 | C2 | C3 | H3 | 179.8° | 179.0° |
C2 | N1 | C11 | C4A | 0.0° | 0.9° |
C2 | N1 | C11 | N11 | 177.2° | 177.0° |
C11 | N1 | C2 | C3 | 0.1° | 0.4° |
C11 | N1 | C2 | H2 | 180.0° | 179.6° |
N1 | C11 | C4A | C4 | 0.0° | 1.5° |
N1 | C11 | C4A | N5 | 177.9° | 176.9° |
N1 | C11 | C4A | N11 | 177.2° | 177.8° |
N1 | C11 | N11 | C10 | 121.2° | 116.7° |
N1 | C11 | N11 | C14 | 17.3° | 63.4° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C4A | 0.2° | 0.3° |
C2 | C3 | C4 | C12 | 179.6° | 180.0° |
H2 | C2 | C3 | C4 | 179.9° | 179.0° |
H2 | C2 | C3 | H3 | 0.1° | 1.0° |
C3 | C4 | C4A | C12 | 179.4° | 179.6° |
C3 | C4 | C4A | N5 | 178.0° | 177.6° |
C3 | C4 | C4A | C11 | 0.1° | 0.9° |
C3 | C4 | C12 | H121 | 180.0° | 90.1° |
C3 | C4 | C12 | H122 | 54.7° | 150.0° |
C3 | C4 | C12 | H123 | 54.8° | 30.0° |
H3 | C3 | C4 | C4A | 179.8° | 179.7° |
H3 | C3 | C4 | C12 | 0.4° | 0.1° |
C4 | C4A | N5 | C11 | 177.8° | 178.4° |
C4 | C4A | N5 | C6 | 144.4° | 140.6° |
C4 | C4A | N5 | HN5 | 35.6° | 39.0° |
C4 | C4A | C11 | N11 | 177.1° | 176.2° |
C4A | C4 | C12 | H121 | 0.6° | 90.3° |
C4A | C4 | C12 | H122 | 125.9° | 29.6° |
C4A | C4 | C12 | H123 | 124.6° | 149.7° |
C12 | C4 | C4A | N5 | 2.6° | 2.8° |
C12 | C4 | C4A | C11 | 179.5° | 178.7° |
C4 | C12 | H121 | H122 | 125.3° | 119.9° |
C4 | C12 | H121 | H123 | 125.2° | 120.1° |
C4 | C12 | H122 | H123 | 114.0° | 120.1° |
C4A | N5 | C6 | HN5 | 179.9° | 179.6° |
C4A | N5 | C6 | C6A | 0.6° | 1.8° |
C4A | N5 | C6 | O13 | 176.5° | 178.3° |
N5 | C4A | C11 | N11 | 0.7° | 5.3° |
C11 | C4A | N5 | C6 | 37.8° | 41.0° |
C11 | C4A | N5 | HN5 | 142.3° | 139.4° |
C4A | C11 | N11 | C10 | 61.5° | 61.1° |
C4A | C11 | N11 | C14 | 159.9° | 118.8° |
N5 | C6 | C6A | O13 | 177.1° | 179.9° |
N5 | C6 | C6A | C7 | 147.1° | 142.8° |
N5 | C6 | C6A | C10 | 45.3° | 39.1° |
HN5 | N5 | C6 | C6A | 179.5° | 178.5° |
HN5 | N5 | C6 | O13 | 3.5° | 1.4° |
C6 | C6A | C7 | C10 | 168.1° | 178.2° |
C6 | C6A | C7 | C8 | 167.2° | 176.1° |
C6 | C6A | C7 | H7 | 12.8° | 3.9° |
C6 | C6A | C10 | N10 | 166.1° | 175.0° |
C6 | C6A | C10 | N11 | 14.2° | 5.6° |
O13 | C6 | C6A | C7 | 30.0° | 37.3° |
O13 | C6 | C6A | C10 | 137.6° | 140.8° |
C6A | C7 | C8 | H7 | 180.0° | 180.0° |
C6A | C7 | C8 | C9 | 0.2° | 0.1° |
C6A | C7 | C8 | H8 | 179.7° | 180.0° |
C7 | C6A | C10 | N10 | 1.3° | 3.2° |
C7 | C6A | C10 | N11 | 178.3° | 176.2° |
C10 | C6A | C7 | C8 | 0.8° | 2.1° |
C10 | C6A | C7 | H7 | 179.1° | 178.0° |
C6A | C10 | N10 | C9 | 0.8° | 2.1° |
C6A | C10 | N10 | N11 | 179.7° | 179.4° |
C6A | C10 | N11 | C11 | 53.0° | 59.3° |
C6A | C10 | N11 | C14 | 168.3° | 120.6° |
C7 | C8 | C9 | H8 | 179.9° | 179.9° |
C7 | C8 | C9 | N10 | 0.8° | 1.2° |
C7 | C8 | C9 | H9 | 179.2° | 178.8° |
H7 | C7 | C8 | C9 | 179.8° | 179.9° |
H7 | C7 | C8 | H8 | 0.2° | 0.0° |
C8 | C9 | N10 | H9 | 179.9° | 179.9° |
C8 | C9 | N10 | C10 | 0.3° | 0.1° |
H8 | C8 | C9 | N10 | 179.1° | 178.8° |
H8 | C8 | C9 | H9 | 0.8° | 1.1° |
C9 | N10 | C10 | N11 | 178.9° | 177.3° |
H9 | C9 | N10 | C10 | 179.7° | 180.0° |
N10 | C10 | N11 | C11 | 126.7° | 120.1° |
N10 | C10 | N11 | C14 | 12.1° | 60.0° |
C10 | N11 | C11 | C14 | 138.5° | 179.9° |
C10 | N11 | C14 | C15 | 151.5° | 60.1° |
C10 | N11 | C14 | C16 | 83.4° | 8.5° |
C10 | N11 | C14 | H14 | 62.5° | 154.3° |
C11 | N11 | C14 | C15 | 68.7° | 120.1° |
C11 | N11 | C14 | C16 | 136.8° | 171.3° |
C11 | N11 | C14 | H14 | 77.3° | 25.6° |
N11 | C14 | C15 | C16 | 106.8° | 107.5° |
N11 | C14 | C15 | H14 | 127.8° | 145.0° |
N11 | C14 | C16 | H14 | 127.8° | 145.0° |
N11 | C14 | C15 | H151 | 127.9° | 145.0° |
N11 | C14 | C15 | H152 | 18.4° | 0.0° |
N11 | C14 | C16 | H161 | 18.7° | 0.0° |
N11 | C14 | C16 | H162 | 128.0° | 145.0° |
H121 | C12 | H122 | H123 | 114.1° | 120.0° |
C15 | C14 | C16 | H14 | 125.6° | 107.5° |
C14 | C15 | C16 | H151 | 125.2° | 107.4° |
C14 | C15 | C16 | H152 | 125.2° | 107.4° |
C14 | C15 | H151 | H152 | 135.1° | 145.6° |
C15 | C14 | C16 | H161 | 125.3° | 107.5° |
C15 | C14 | C16 | H162 | 125.3° | 107.5° |
C14 | C16 | H161 | H162 | 134.9° | 145.7° |
H14 | C14 | C15 | H151 | 0.0° | 0.0° |
H14 | C14 | C15 | H152 | 109.4° | 145.0° |
H14 | C14 | C16 | H161 | 109.1° | 145.0° |
H14 | C14 | C16 | H162 | 0.2° | 0.0° |
C16 | C15 | H151 | H152 | 135.1° | 145.8° |
C15 | C16 | H161 | H162 | 135.0° | 145.7° |
H151 | C15 | C16 | H161 | 109.6° | 145.1° |
H151 | C15 | C16 | H162 | 0.0° | 0.1° |
H152 | C15 | C16 | H161 | 0.0° | 0.0° |
H152 | C15 | C16 | H162 | 109.6° | 145.1° |