AJB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C5 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
C6 | C8 | doub | 1.33Å | 1.38Å | Aromatic |
C6 | S22 | sing | 1.76Å | 1.70Å | Aromatic |
C7 | N16 | doub | 1.30Å | 1.33Å | Aromatic |
C7 | N20 | sing | 1.37Å | 1.34Å | Aromatic |
C8 | C1 | sing | 1.51Å | 1.47Å | |
C8 | N17 | sing | 1.32Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | N15 | sing | 1.39Å | 1.40Å | |
C13 | N18 | doub | 1.31Å | 1.31Å | Aromatic |
C13 | N20 | sing | 1.37Å | 1.36Å | Aromatic |
C13 | S23 | sing | 1.76Å | 1.73Å | |
C2 | N20 | sing | 1.47Å | 1.45Å | |
C3 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
C9 | S23 | sing | 1.76Å | 1.78Å | |
C11 | C14 | sing | 1.47Å | 1.47Å | |
C12 | N17 | doub | 1.30Å | 1.32Å | Aromatic |
C12 | N19 | sing | 1.39Å | 1.40Å | |
C12 | S22 | sing | 1.71Å | 1.72Å | Aromatic |
C14 | N19 | sing | 1.35Å | 1.40Å | |
C14 | O21 | doub | 1.22Å | 1.23Å | |
N16 | N18 | sing | 1.28Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C2 | H2B | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
N15 | HN15 | sing | 0.97Å | 1.00Å | |
N15 | HN1A | sing | 0.97Å | 1.00Å | |
N19 | HN19 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C4 | C3 | 120.7° | 120.2° |
C4 | C10 | C11 | 118.1° | 119.8° |
C4 | C10 | N15 | 120.7° | 120.1° |
C10 | C4 | H4 | 119.7° | 119.9° |
C4 | C3 | C9 | 120.1° | 120.3° |
C3 | C4 | H4 | 119.6° | 119.9° |
C4 | C3 | H3 | 119.9° | 119.9° |
C9 | C5 | C11 | 120.5° | 119.9° |
C5 | C9 | C3 | 119.0° | 120.2° |
C5 | C9 | S23 | 118.2° | 119.9° |
C9 | C5 | H5 | 119.7° | 120.1° |
C5 | C11 | C10 | 121.6° | 119.7° |
C5 | C11 | C14 | 118.1° | 120.2° |
C11 | C5 | H5 | 119.7° | 120.1° |
C8 | C6 | S22 | 110.9° | 108.0° |
C6 | C8 | C1 | 126.0° | 122.7° |
C6 | C8 | N17 | 114.7° | 114.6° |
C8 | C6 | H6 | 124.6° | 126.0° |
C6 | S22 | C12 | 89.4° | 90.3° |
S22 | C6 | H6 | 124.5° | 125.9° |
N16 | C7 | N20 | 108.9° | 107.3° |
C7 | N16 | N18 | 107.8° | 110.1° |
N16 | C7 | H7 | 125.6° | 126.4° |
C7 | N20 | C13 | 106.6° | 105.7° |
C7 | N20 | C2 | 126.0° | 127.2° |
N20 | C7 | H7 | 125.6° | 126.3° |
C1 | C8 | N17 | 119.4° | 122.7° |
C8 | C1 | H1 | 109.5° | 109.4° |
C8 | C1 | H1A | 109.5° | 109.5° |
C8 | C1 | H1B | 109.5° | 109.5° |
C8 | N17 | C12 | 109.1° | 116.9° |
C11 | C10 | N15 | 121.2° | 120.1° |
C10 | C11 | C14 | 120.3° | 120.1° |
C10 | N15 | HN15 | 109.5° | 120.0° |
C10 | N15 | HN1A | 109.5° | 120.0° |
N18 | C13 | N20 | 110.4° | 107.0° |
N18 | C13 | S23 | 127.6° | 126.5° |
C13 | N18 | N16 | 106.2° | 109.9° |
N20 | C13 | S23 | 121.9° | 126.5° |
C13 | N20 | C2 | 127.4° | 127.1° |
C13 | S23 | C9 | 102.4° | 100.0° |
N20 | C2 | H2 | 109.5° | 109.4° |
N20 | C2 | H2A | 109.5° | 109.5° |
N20 | C2 | H2B | 109.4° | 109.4° |
C3 | C9 | S23 | 122.8° | 119.9° |
C9 | C3 | H3 | 119.9° | 119.8° |
C11 | C14 | N19 | 111.4° | 120.0° |
C11 | C14 | O21 | 119.5° | 120.0° |
N17 | C12 | N19 | 126.0° | 125.0° |
N17 | C12 | S22 | 115.9° | 110.1° |
N19 | C12 | S22 | 118.1° | 124.9° |
C12 | N19 | C14 | 122.4° | 120.0° |
C12 | N19 | HN19 | 118.8° | 120.0° |
N19 | C14 | O21 | 129.1° | 120.0° |
C14 | N19 | HN19 | 118.8° | 120.0° |
H1 | C1 | H1A | 109.4° | 109.5° |
H1 | C1 | H1B | 109.5° | 109.5° |
H1A | C1 | H1B | 109.5° | 109.5° |
H2 | C2 | H2A | 109.5° | 109.5° |
H2 | C2 | H2B | 109.5° | 109.5° |
H2A | C2 | H2B | 109.5° | 109.5° |
HN15 | N15 | HN1A | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C4 | C3 | H4 | 180.0° | 179.7° |
C4 | C10 | C11 | C5 | 0.3° | 0.0° |
C4 | C10 | C11 | N15 | 179.1° | 180.0° |
C10 | C4 | C3 | C9 | 0.5° | 0.0° |
C4 | C10 | C11 | C14 | 179.0° | 180.0° |
C10 | C4 | C3 | H3 | 179.5° | 180.0° |
C4 | C10 | N15 | HN15 | 42.7° | 23.1° |
C4 | C10 | N15 | HN1A | 77.3° | 157.0° |
C4 | C3 | C9 | C5 | 1.2° | 0.1° |
C3 | C4 | C10 | C11 | 0.3° | 0.0° |
C3 | C4 | C10 | N15 | 178.9° | 180.0° |
C4 | C3 | C9 | H3 | 180.0° | 179.9° |
C4 | C3 | C9 | S23 | 176.9° | 180.0° |
C9 | C5 | C11 | H5 | 180.0° | 179.9° |
C9 | C5 | C11 | C10 | 0.4° | 0.0° |
C5 | C9 | S23 | C13 | 140.7° | 89.8° |
C5 | C9 | C3 | S23 | 178.1° | 180.0° |
C9 | C5 | C11 | C14 | 179.7° | 180.0° |
C5 | C9 | C3 | H3 | 178.8° | 180.0° |
C5 | C11 | C10 | C14 | 179.3° | 180.0° |
C5 | C11 | C10 | N15 | 178.8° | 180.0° |
C11 | C5 | C9 | C3 | 1.2° | 0.0° |
C11 | C5 | C9 | S23 | 177.1° | 180.0° |
C5 | C11 | C14 | N19 | 48.1° | 6.1° |
C5 | C11 | C14 | O21 | 132.0° | 174.0° |
C8 | C6 | S22 | H6 | 180.0° | 179.7° |
C6 | C8 | C1 | N17 | 179.9° | 180.0° |
C6 | C8 | N17 | C12 | 0.1° | 0.1° |
C8 | C6 | S22 | C12 | 0.1° | 0.0° |
C6 | C8 | C1 | H1 | 33.0° | 90.0° |
C6 | C8 | C1 | H1A | 87.0° | 150.0° |
C6 | C8 | C1 | H1B | 153.0° | 30.0° |
S22 | C6 | C8 | C1 | 179.9° | 180.0° |
S22 | C6 | C8 | N17 | 0.0° | 0.0° |
C6 | S22 | C12 | N17 | 0.2° | 0.0° |
C6 | S22 | C12 | N19 | 179.4° | 180.0° |
N16 | C7 | N20 | H7 | 180.0° | 179.7° |
C7 | N16 | N18 | C13 | 0.2° | 0.1° |
N16 | C7 | N20 | C13 | 1.2° | 0.0° |
N16 | C7 | N20 | C2 | 179.5° | 180.0° |
C7 | N20 | C13 | N18 | 1.4° | 0.0° |
C7 | N20 | C13 | C2 | 179.3° | 180.0° |
C7 | N20 | C13 | S23 | 176.8° | 180.0° |
N20 | C7 | N16 | N18 | 0.6° | 0.1° |
C7 | N20 | C2 | H2 | 82.0° | 90.0° |
C7 | N20 | C2 | H2A | 38.0° | 150.0° |
C7 | N20 | C2 | H2B | 158.0° | 30.0° |
C1 | C8 | N17 | C12 | 179.8° | 180.0° |
C1 | C8 | C6 | H6 | 0.1° | 0.3° |
C8 | C1 | H1 | H1A | 120.0° | 120.0° |
C8 | C1 | H1 | H1B | 120.0° | 120.0° |
C8 | C1 | H1A | H1B | 120.0° | 120.0° |
C8 | N17 | C12 | N19 | 179.4° | 179.9° |
C8 | N17 | C12 | S22 | 0.2° | 0.0° |
N17 | C8 | C6 | H6 | 180.0° | 179.8° |
N17 | C8 | C1 | H1 | 147.1° | 90.0° |
N17 | C8 | C1 | H1A | 92.9° | 30.0° |
N17 | C8 | C1 | H1B | 27.1° | 150.0° |
C10 | C11 | C14 | N19 | 131.3° | 173.9° |
C10 | C11 | C14 | O21 | 48.7° | 6.0° |
C11 | C10 | C4 | H4 | 179.7° | 179.7° |
C10 | C11 | C5 | H5 | 179.7° | 179.9° |
C11 | C10 | N15 | HN15 | 136.4° | 156.9° |
C11 | C10 | N15 | HN1A | 103.6° | 23.1° |
N15 | C10 | C11 | C14 | 1.9° | 0.0° |
N15 | C10 | C4 | H4 | 1.1° | 0.4° |
C10 | N15 | HN15 | HN1A | 120.0° | 180.0° |
N18 | C13 | N20 | S23 | 178.1° | 180.0° |
N18 | C13 | N20 | C2 | 179.3° | 180.0° |
N18 | C13 | S23 | C9 | 70.0° | 1.0° |
N20 | C13 | S23 | C9 | 112.2° | 179.0° |
N20 | C13 | N18 | N16 | 1.0° | 0.0° |
C13 | N20 | C7 | H7 | 178.7° | 179.8° |
C13 | N20 | C2 | H2 | 97.2° | 90.0° |
C13 | N20 | C2 | H2A | 142.8° | 30.0° |
C13 | N20 | C2 | H2B | 22.8° | 150.1° |
S23 | C13 | N20 | C2 | 2.5° | 0.0° |
C13 | S23 | C9 | C3 | 41.2° | 90.2° |
S23 | C13 | N18 | N16 | 177.0° | 180.0° |
C2 | N20 | C7 | H7 | 0.6° | 0.3° |
N20 | C2 | H2 | H2A | 120.0° | 120.0° |
N20 | C2 | H2 | H2B | 120.0° | 119.9° |
N20 | C2 | H2A | H2B | 120.0° | 120.0° |
C9 | C3 | C4 | H4 | 179.5° | 179.6° |
C3 | C9 | C5 | H5 | 178.9° | 180.0° |
S23 | C9 | C5 | H5 | 2.9° | 0.1° |
S23 | C9 | C3 | H3 | 3.1° | 0.0° |
C11 | C14 | N19 | C12 | 161.6° | 180.0° |
C11 | C14 | N19 | O21 | 180.0° | 179.9° |
C14 | C11 | C5 | H5 | 0.3° | 0.1° |
C11 | C14 | N19 | HN19 | 18.4° | 0.1° |
N17 | C12 | N19 | S22 | 179.5° | 180.0° |
N17 | C12 | N19 | C14 | 159.7° | 180.0° |
N17 | C12 | N19 | HN19 | 20.3° | 0.0° |
C12 | N19 | C14 | HN19 | 180.0° | 179.9° |
C12 | N19 | C14 | O21 | 18.4° | 0.1° |
S22 | C12 | N19 | C14 | 20.7° | 0.1° |
C12 | S22 | C6 | H6 | 179.9° | 179.8° |
S22 | C12 | N19 | HN19 | 159.2° | 180.0° |
O21 | C14 | N19 | HN19 | 161.6° | 180.0° |
N18 | N16 | C7 | H7 | 179.3° | 179.8° |
H4 | C4 | C3 | H3 | 0.5° | 0.3° |
H1 | C1 | H1A | H1B | 120.0° | 120.0° |
H2 | C2 | H2A | H2B | 120.0° | 120.0° |