724
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | N2 | sing | 1.40Å | 1.39Å | |
N1 | C3 | sing | 1.35Å | 1.39Å | |
N1 | C12 | sing | 1.46Å | 1.40Å | |
N2 | C14 | sing | 1.39Å | 1.40Å | |
C3 | C13 | sing | 1.47Å | 1.44Å | |
C3 | O19 | doub | 1.22Å | 1.27Å | |
N4 | C5 | sing | 1.35Å | 1.36Å | |
N4 | C8 | sing | 1.34Å | 1.42Å | |
C5 | C6 | sing | 1.52Å | 1.58Å | |
C5 | O10 | doub | 1.21Å | 1.20Å | |
C6 | N7 | sing | 1.47Å | 1.48Å | |
C6 | C11 | sing | 1.53Å | 1.55Å | |
C6 | C12 | sing | 1.53Å | 1.59Å | |
N7 | C8 | sing | 1.35Å | 1.40Å | |
C8 | O9 | doub | 1.22Å | 1.23Å | |
C13 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.45Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.44Å | Aromatic |
C17 | O20 | sing | 1.36Å | 1.38Å | |
O20 | C21 | sing | 1.43Å | 1.44Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
N4 | HN4 | sing | 0.97Å | 1.00Å | |
N7 | HN7 | sing | 0.97Å | 1.00Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C11 | H11B | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C21 | H21B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | N1 | C3 | 117.2° | 109.4° |
N2 | N1 | C12 | 121.4° | 125.3° |
N1 | N2 | C14 | 100.5° | 109.4° |
N1 | N2 | HN2 | 112.6° | 125.3° |
C3 | N1 | C12 | 121.2° | 125.3° |
N1 | C3 | C13 | 103.9° | 107.2° |
N1 | C3 | O19 | 127.2° | 126.4° |
N1 | C12 | C6 | 106.6° | 109.5° |
N1 | C12 | H12 | 110.4° | 109.5° |
N1 | C12 | H12A | 110.5° | 109.5° |
N2 | C14 | C13 | 113.6° | 107.4° |
N2 | C14 | C15 | 126.3° | 133.0° |
C14 | N2 | HN2 | 112.6° | 125.3° |
C13 | C3 | O19 | 128.8° | 126.4° |
C3 | C13 | C14 | 104.7° | 106.6° |
C3 | C13 | C18 | 130.9° | 133.4° |
C5 | N4 | C8 | 108.0° | 111.6° |
N4 | C5 | C6 | 111.4° | 105.7° |
N4 | C5 | O10 | 126.8° | 127.2° |
C5 | N4 | HN4 | 126.0° | 124.2° |
N4 | C8 | N7 | 109.5° | 112.5° |
N4 | C8 | O9 | 122.9° | 123.8° |
C8 | N4 | HN4 | 126.0° | 124.2° |
C6 | C5 | O10 | 121.7° | 127.1° |
C5 | C6 | N7 | 98.0° | 103.6° |
C5 | C6 | C11 | 110.8° | 110.6° |
C5 | C6 | C12 | 112.8° | 110.6° |
N7 | C6 | C11 | 109.4° | 110.6° |
N7 | C6 | C12 | 112.2° | 110.6° |
C6 | N7 | C8 | 112.4° | 106.6° |
C6 | N7 | HN7 | 123.8° | 126.7° |
C11 | C6 | C12 | 112.8° | 110.7° |
C6 | C11 | H11 | 109.5° | 109.4° |
C6 | C11 | H11A | 109.5° | 109.5° |
C6 | C11 | H11B | 109.5° | 109.5° |
C6 | C12 | H12 | 110.5° | 109.5° |
C6 | C12 | H12A | 110.4° | 109.4° |
N7 | C8 | O9 | 127.6° | 123.7° |
C8 | N7 | HN7 | 123.8° | 126.7° |
C14 | C13 | C18 | 124.3° | 120.0° |
C13 | C14 | C15 | 120.0° | 119.6° |
C13 | C18 | C17 | 114.8° | 119.7° |
C13 | C18 | H18 | 122.6° | 120.2° |
C14 | C15 | C16 | 118.3° | 120.0° |
C14 | C15 | H15 | 120.9° | 120.0° |
C15 | C16 | C17 | 122.4° | 120.5° |
C16 | C15 | H15 | 120.8° | 120.0° |
C15 | C16 | H16 | 118.8° | 119.7° |
C16 | C17 | C18 | 120.2° | 120.2° |
C16 | C17 | O20 | 124.3° | 119.9° |
C17 | C16 | H16 | 118.8° | 119.8° |
C18 | C17 | O20 | 115.6° | 119.9° |
C17 | C18 | H18 | 122.6° | 120.1° |
C17 | O20 | C21 | 120.4° | 117.0° |
O20 | C21 | H21 | 109.5° | 109.5° |
O20 | C21 | H21A | 109.4° | 109.5° |
O20 | C21 | H21B | 109.5° | 109.5° |
H11 | C11 | H11A | 109.4° | 109.5° |
H11 | C11 | H11B | 109.5° | 109.5° |
H11A | C11 | H11B | 109.5° | 109.5° |
H12 | C12 | H12A | 108.5° | 109.5° |
H21 | C21 | H21A | 109.5° | 109.4° |
H21 | C21 | H21B | 109.5° | 109.4° |
H21A | C21 | H21B | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | N1 | C3 | C12 | 175.8° | 179.7° |
N1 | N2 | C14 | HN2 | 120.0° | 180.0° |
N2 | N1 | C3 | C13 | 1.9° | 0.0° |
N2 | N1 | C3 | O19 | 179.5° | 180.0° |
N2 | N1 | C12 | C6 | 82.2° | 90.0° |
N1 | N2 | C14 | C13 | 1.3° | 0.0° |
N1 | N2 | C14 | C15 | 177.2° | 180.0° |
N2 | N1 | C12 | H12 | 37.8° | 30.0° |
N2 | N1 | C12 | H12A | 157.8° | 150.1° |
C3 | N1 | N2 | C14 | 2.0° | 0.0° |
N1 | C3 | C13 | O19 | 177.5° | 180.0° |
C3 | N1 | C12 | C6 | 93.4° | 89.7° |
N1 | C3 | C13 | C14 | 0.9° | 0.0° |
N1 | C3 | C13 | C18 | 177.9° | 180.0° |
C3 | N1 | N2 | HN2 | 118.0° | 180.0° |
C3 | N1 | C12 | H12 | 146.6° | 150.3° |
C3 | N1 | C12 | H12A | 26.6° | 30.3° |
C12 | N1 | N2 | C14 | 173.8° | 179.7° |
C12 | N1 | C3 | C13 | 173.9° | 179.7° |
C12 | N1 | C3 | O19 | 3.6° | 0.2° |
N1 | C12 | C6 | C5 | 60.3° | 180.0° |
N1 | C12 | C6 | N7 | 49.3° | 65.9° |
N1 | C12 | C6 | C11 | 173.3° | 57.1° |
N1 | C12 | C6 | H12 | 120.0° | 120.0° |
N1 | C12 | C6 | H12A | 120.0° | 120.0° |
C12 | N1 | N2 | HN2 | 66.2° | 0.3° |
N1 | C12 | H12 | H12A | 121.2° | 120.0° |
N2 | C14 | C13 | C3 | 0.2° | 0.0° |
N2 | C14 | C13 | C15 | 178.6° | 180.0° |
N2 | C14 | C13 | C18 | 179.2° | 180.0° |
N2 | C14 | C15 | C16 | 177.9° | 180.0° |
N2 | C14 | C15 | H15 | 2.2° | 0.0° |
C3 | C13 | C14 | C18 | 179.0° | 180.0° |
C3 | C13 | C14 | C15 | 178.3° | 180.0° |
C3 | C13 | C18 | C17 | 177.3° | 179.9° |
C3 | C13 | C18 | H18 | 2.7° | 0.0° |
O19 | C3 | C13 | C14 | 178.4° | 180.0° |
O19 | C3 | C13 | C18 | 0.5° | 0.0° |
C5 | N4 | C8 | HN4 | 180.0° | 179.7° |
N4 | C5 | C6 | O10 | 178.0° | 179.9° |
N4 | C5 | C6 | N7 | 8.6° | 0.1° |
N4 | C5 | C6 | C11 | 122.9° | 118.5° |
N4 | C5 | C6 | C12 | 109.6° | 118.5° |
C5 | N4 | C8 | N7 | 3.8° | 0.0° |
C5 | N4 | C8 | O9 | 176.5° | 179.9° |
C8 | N4 | C5 | C6 | 8.0° | 0.0° |
C8 | N4 | C5 | O10 | 174.1° | 179.9° |
N4 | C8 | N7 | C6 | 2.1° | 0.1° |
N4 | C8 | N7 | O9 | 179.6° | 179.9° |
N4 | C8 | N7 | HN7 | 177.9° | 180.0° |
C5 | C6 | N7 | C11 | 115.4° | 118.6° |
C5 | C6 | N7 | C12 | 118.7° | 118.5° |
C5 | C6 | C11 | C12 | 127.5° | 122.9° |
C5 | C6 | N7 | C8 | 6.1° | 0.1° |
C6 | C5 | N4 | HN4 | 172.0° | 179.7° |
C5 | C6 | N7 | HN7 | 173.9° | 180.0° |
C5 | C6 | C11 | H11 | 180.0° | 60.7° |
C5 | C6 | C11 | H11A | 60.0° | 179.3° |
C5 | C6 | C11 | H11B | 60.0° | 59.3° |
C5 | C6 | C12 | H12 | 59.7° | 59.9° |
C5 | C6 | C12 | H12A | 179.7° | 60.0° |
O10 | C5 | C6 | N7 | 173.4° | 179.9° |
O10 | C5 | C6 | C11 | 59.1° | 61.4° |
O10 | C5 | C6 | C12 | 68.4° | 61.6° |
O10 | C5 | N4 | HN4 | 5.9° | 0.4° |
N7 | C6 | C11 | C12 | 125.6° | 122.9° |
C6 | N7 | C8 | HN7 | 180.0° | 179.9° |
C6 | N7 | C8 | O9 | 177.5° | 179.9° |
N7 | C6 | C11 | H11 | 73.1° | 174.9° |
N7 | C6 | C11 | H11A | 46.9° | 65.1° |
N7 | C6 | C11 | H11B | 166.9° | 54.9° |
N7 | C6 | C12 | H12 | 169.3° | 54.2° |
N7 | C6 | C12 | H12A | 70.8° | 174.2° |
C11 | C6 | N7 | C8 | 121.5° | 118.5° |
C11 | C6 | N7 | HN7 | 58.5° | 61.5° |
C6 | C11 | H11 | H11A | 120.0° | 120.0° |
C6 | C11 | H11 | H11B | 120.0° | 120.0° |
C6 | C11 | H11A | H11B | 120.0° | 120.0° |
C11 | C6 | C12 | H12 | 66.7° | 177.1° |
C11 | C6 | C12 | H12A | 53.3° | 62.9° |
C12 | C6 | N7 | C8 | 112.6° | 118.6° |
C12 | C6 | N7 | HN7 | 67.4° | 61.5° |
C12 | C6 | C11 | H11 | 52.5° | 62.2° |
C12 | C6 | C11 | H11A | 172.5° | 57.8° |
C12 | C6 | C11 | H11B | 67.5° | 177.8° |
C6 | C12 | H12 | H12A | 121.1° | 120.0° |
N7 | C8 | N4 | HN4 | 176.2° | 179.6° |
O9 | C8 | N4 | HN4 | 3.5° | 0.2° |
O9 | C8 | N7 | HN7 | 2.5° | 0.1° |
C13 | C14 | C15 | C16 | 0.5° | 0.0° |
C14 | C13 | C18 | C17 | 1.4° | 0.1° |
C13 | C14 | N2 | HN2 | 118.7° | 180.0° |
C13 | C14 | C15 | H15 | 179.5° | 180.0° |
C14 | C13 | C18 | H18 | 178.6° | 180.0° |
C18 | C13 | C14 | C15 | 0.7° | 0.1° |
C13 | C18 | C17 | C16 | 1.0° | 0.1° |
C13 | C18 | C17 | H18 | 180.0° | 179.9° |
C13 | C18 | C17 | O20 | 179.1° | 179.9° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.8° | 0.0° |
C15 | C14 | N2 | HN2 | 62.8° | 0.0° |
C14 | C15 | C16 | H16 | 179.2° | 180.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 0.0° | 0.1° |
C15 | C16 | C17 | O20 | 179.9° | 180.0° |
C16 | C17 | C18 | O20 | 179.9° | 180.0° |
C16 | C17 | O20 | C21 | 24.2° | 0.0° |
C17 | C16 | C15 | H15 | 179.2° | 180.0° |
C16 | C17 | C18 | H18 | 179.0° | 180.0° |
C18 | C17 | O20 | C21 | 155.7° | 179.9° |
C18 | C17 | C16 | H16 | 180.0° | 180.0° |
O20 | C17 | C16 | H16 | 0.2° | 0.0° |
O20 | C17 | C18 | H18 | 0.9° | 0.0° |
C17 | O20 | C21 | H21 | 180.0° | 180.0° |
C17 | O20 | C21 | H21A | 60.0° | 60.0° |
C17 | O20 | C21 | H21B | 60.0° | 59.9° |
O20 | C21 | H21 | H21A | 120.0° | 120.0° |
O20 | C21 | H21 | H21B | 120.0° | 120.1° |
O20 | C21 | H21A | H21B | 120.0° | 120.1° |
H11 | C11 | H11A | H11B | 120.0° | 120.0° |
H15 | C15 | C16 | H16 | 0.8° | 0.0° |
H21 | C21 | H21A | H21B | 120.0° | 119.9° |