793
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.51Å | 1.52Å | |
C2 | N1 | sing | 1.46Å | 1.46Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C11 | C12 | sing | 1.49Å | 1.46Å | |
C11 | C10 | sing | 1.47Å | 1.47Å | |
C11 | O1 | doub | 1.22Å | 1.20Å | |
C12 | C9 | sing | 1.47Å | 1.47Å | |
C12 | O2 | doub | 1.22Å | 1.20Å | |
C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
C13 | N2 | sing | 1.39Å | 1.42Å | |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
N1 | C9 | sing | 1.37Å | 1.31Å | |
C9 | C10 | doub | 1.41Å | 1.37Å | |
C10 | N2 | sing | 1.37Å | 1.32Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
N1 | H151 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H1A | 109.5° | 109.5° |
C2 | C1 | H1B | 109.4° | 109.5° |
C1 | C2 | C3 | 113.3° | 109.5° |
C1 | C2 | N1 | 110.1° | 109.5° |
C1 | C2 | H2 | 106.5° | 109.5° |
H1 | C1 | H1A | 109.5° | 109.5° |
H1 | C1 | H1B | 109.5° | 109.4° |
H1A | C1 | H1B | 109.5° | 109.5° |
C3 | C2 | N1 | 109.9° | 109.5° |
C3 | C2 | H2 | 106.8° | 109.5° |
C2 | C3 | C4 | 121.3° | 120.0° |
C2 | C3 | C8 | 120.4° | 120.0° |
N1 | C2 | H2 | 110.1° | 109.5° |
C2 | N1 | C9 | 125.8° | 120.0° |
C2 | N1 | H151 | 104.3° | 120.0° |
C4 | C3 | C8 | 118.4° | 120.0° |
C3 | C4 | C5 | 120.8° | 120.0° |
C3 | C4 | H4 | 119.6° | 120.0° |
C3 | C8 | C7 | 120.7° | 119.9° |
C3 | C8 | H8 | 119.6° | 120.0° |
C5 | C4 | H4 | 119.6° | 120.0° |
C4 | C5 | C6 | 120.2° | 120.0° |
C4 | C5 | H5 | 119.9° | 120.0° |
C6 | C5 | H5 | 119.9° | 120.0° |
C5 | C6 | C7 | 119.8° | 120.0° |
C5 | C6 | H6 | 120.1° | 120.0° |
C7 | C6 | H6 | 120.1° | 120.0° |
C6 | C7 | C8 | 120.1° | 120.0° |
C6 | C7 | H7 | 119.9° | 120.0° |
C12 | C11 | C10 | 88.4° | 88.4° |
C12 | C11 | O1 | 129.7° | 135.8° |
C11 | C12 | C9 | 88.2° | 88.4° |
C11 | C12 | O2 | 129.8° | 135.8° |
C10 | C11 | O1 | 141.9° | 135.8° |
C11 | C10 | C9 | 91.4° | 91.6° |
C11 | C10 | N2 | 127.7° | 134.2° |
C9 | C12 | O2 | 142.0° | 135.8° |
C12 | C9 | N1 | 129.7° | 134.3° |
C12 | C9 | C10 | 91.9° | 91.6° |
C14 | C13 | C17 | 117.5° | 118.3° |
C14 | C13 | N2 | 125.4° | 120.9° |
C13 | C14 | C15 | 119.1° | 119.1° |
C13 | C14 | H14 | 120.4° | 120.5° |
C17 | C13 | N2 | 117.1° | 120.8° |
C13 | C17 | C16 | 119.2° | 119.0° |
C13 | C17 | H17 | 120.4° | 120.5° |
C13 | N2 | C10 | 134.5° | 120.0° |
C13 | N2 | HN2 | 112.8° | 120.0° |
C15 | C14 | H14 | 120.4° | 120.4° |
C14 | C15 | N3 | 123.9° | 120.8° |
C14 | C15 | H15 | 118.1° | 119.6° |
N3 | C15 | H15 | 118.1° | 119.6° |
C15 | N3 | C16 | 116.5° | 121.9° |
C17 | C16 | N3 | 123.8° | 120.9° |
C17 | C16 | H16 | 118.1° | 119.6° |
C16 | C17 | H17 | 120.4° | 120.5° |
N3 | C16 | H16 | 118.1° | 119.5° |
C8 | C7 | H7 | 120.0° | 119.9° |
C7 | C8 | H8 | 119.6° | 120.0° |
N1 | C9 | C10 | 138.4° | 134.2° |
C9 | N1 | H151 | 104.3° | 120.0° |
C9 | C10 | N2 | 140.9° | 134.2° |
C10 | N2 | HN2 | 112.8° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | H1 | H1A | 120.0° | 120.0° |
C2 | C1 | H1 | H1B | 120.0° | 120.0° |
C2 | C1 | H1A | H1B | 120.0° | 120.0° |
C1 | C2 | C3 | N1 | 123.7° | 120.0° |
C1 | C2 | C3 | H2 | 116.9° | 120.0° |
C1 | C2 | N1 | H2 | 117.1° | 120.0° |
C1 | C2 | C3 | C4 | 107.1° | 100.0° |
C1 | C2 | C3 | C8 | 73.1° | 80.3° |
C1 | C2 | N1 | C9 | 159.0° | 85.0° |
C1 | C2 | N1 | H151 | 39.1° | 95.0° |
H1 | C1 | H1A | H1B | 120.0° | 120.0° |
H1 | C1 | C2 | C3 | 19.0° | 180.0° |
H1 | C1 | C2 | N1 | 104.6° | 60.0° |
H1 | C1 | C2 | H2 | 136.1° | 60.0° |
H1A | C1 | C2 | C3 | 139.0° | 60.0° |
H1A | C1 | C2 | N1 | 15.4° | 180.0° |
H1A | C1 | C2 | H2 | 103.9° | 60.0° |
H1B | C1 | C2 | C3 | 101.0° | 60.0° |
H1B | C1 | C2 | N1 | 135.4° | 60.0° |
H1B | C1 | C2 | H2 | 16.1° | 180.0° |
C3 | C2 | N1 | H2 | 117.3° | 120.0° |
C2 | C3 | C4 | C8 | 179.9° | 179.8° |
C2 | C3 | C4 | C5 | 180.0° | 180.0° |
C2 | C3 | C4 | H4 | 0.1° | 0.0° |
C2 | C3 | C8 | C7 | 180.0° | 179.8° |
C2 | C3 | C8 | H8 | 0.0° | 0.1° |
C3 | C2 | N1 | C9 | 75.4° | 155.0° |
C3 | C2 | N1 | H151 | 164.6° | 25.0° |
N1 | C2 | C3 | C4 | 129.2° | 140.0° |
N1 | C2 | C3 | C8 | 50.6° | 39.7° |
C2 | N1 | C9 | C12 | 2.8° | 0.1° |
C2 | N1 | C9 | H151 | 120.0° | 179.9° |
C2 | N1 | C9 | C10 | 177.3° | 180.0° |
H2 | C2 | C3 | C4 | 9.8° | 20.0° |
H2 | C2 | C3 | C8 | 170.0° | 159.8° |
H2 | C2 | N1 | C9 | 41.9° | 34.9° |
H2 | C2 | N1 | H151 | 78.1° | 145.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.2° | 0.0° |
C3 | C4 | C5 | H5 | 179.9° | 180.0° |
C4 | C3 | C8 | C7 | 0.1° | 0.4° |
C4 | C3 | C8 | H8 | 179.9° | 179.7° |
C8 | C3 | C4 | C5 | 0.2° | 0.2° |
C8 | C3 | C4 | H4 | 179.8° | 179.8° |
C3 | C8 | C7 | C6 | 0.0° | 0.4° |
C3 | C8 | C7 | H8 | 180.0° | 179.9° |
C3 | C8 | C7 | H7 | 180.0° | 179.7° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 0.1° | 0.1° |
C4 | C5 | C6 | H6 | 180.0° | 180.0° |
H4 | C4 | C5 | C6 | 179.8° | 180.0° |
H4 | C4 | C5 | H5 | 0.2° | 0.0° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 0.0° | 0.1° |
C5 | C6 | C7 | H7 | 180.0° | 180.0° |
H5 | C5 | C6 | C7 | 180.0° | 180.0° |
H5 | C5 | C6 | H6 | 0.0° | 0.0° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | H8 | 180.0° | 179.7° |
H6 | C6 | C7 | C8 | 180.0° | 179.8° |
H6 | C6 | C7 | H7 | 0.0° | 0.1° |
C12 | C11 | C10 | O1 | 179.9° | 179.8° |
C11 | C12 | C9 | O2 | 179.8° | 180.0° |
C11 | C12 | C9 | N1 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 0.0° | 0.0° |
C12 | C11 | C10 | N2 | 179.8° | 179.9° |
C10 | C11 | C12 | O2 | 179.8° | 180.0° |
C11 | C10 | N2 | C13 | 4.5° | 5.8° |
C11 | C10 | C9 | N1 | 179.9° | 180.0° |
C11 | C10 | C9 | N2 | 179.8° | 179.9° |
C11 | C10 | N2 | HN2 | 175.5° | 174.2° |
O1 | C11 | C12 | C9 | 179.9° | 179.7° |
O1 | C11 | C12 | O2 | 0.3° | 0.3° |
O1 | C11 | C10 | C9 | 179.8° | 179.7° |
O1 | C11 | C10 | N2 | 0.3° | 0.2° |
C12 | C9 | N1 | C10 | 179.9° | 180.0° |
C12 | C9 | C10 | N2 | 179.8° | 179.9° |
C12 | C9 | N1 | H151 | 122.8° | 180.0° |
O2 | C12 | C9 | N1 | 0.2° | 0.0° |
O2 | C12 | C9 | C10 | 179.7° | 180.0° |
C14 | C13 | C17 | N2 | 179.5° | 179.7° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | N3 | 0.2° | 0.0° |
C13 | C14 | C15 | H15 | 179.8° | 180.0° |
C14 | C13 | C17 | C16 | 0.2° | 0.0° |
C14 | C13 | C17 | H17 | 179.8° | 179.9° |
C14 | C13 | N2 | C10 | 12.6° | 145.9° |
C14 | C13 | N2 | HN2 | 167.5° | 34.1° |
C17 | C13 | C14 | C15 | 0.2° | 0.0° |
C17 | C13 | C14 | H14 | 179.8° | 180.0° |
C13 | C17 | C16 | H17 | 180.0° | 179.9° |
C13 | C17 | C16 | N3 | 0.1° | 0.0° |
C13 | C17 | C16 | H16 | 179.9° | 180.0° |
C17 | C13 | N2 | C10 | 168.0° | 34.4° |
C17 | C13 | N2 | HN2 | 12.0° | 145.6° |
N2 | C13 | C14 | C15 | 179.7° | 179.7° |
N2 | C13 | C14 | H14 | 0.3° | 0.3° |
N2 | C13 | C17 | C16 | 179.7° | 179.7° |
N2 | C13 | C17 | H17 | 0.3° | 0.2° |
C13 | N2 | C10 | C9 | 175.7° | 174.1° |
C13 | N2 | C10 | HN2 | 180.0° | 180.0° |
C14 | C15 | N3 | H15 | 180.0° | 180.0° |
C14 | C15 | N3 | C16 | 0.1° | 0.0° |
H14 | C14 | C15 | N3 | 179.8° | 179.9° |
H14 | C14 | C15 | H15 | 0.2° | 0.0° |
C15 | N3 | C16 | C17 | 0.1° | 0.0° |
C15 | N3 | C16 | H16 | 179.9° | 179.9° |
H15 | C15 | N3 | C16 | 179.8° | 180.0° |
C17 | C16 | N3 | H16 | 180.0° | 180.0° |
N3 | C16 | C17 | H17 | 179.9° | 179.9° |
H16 | C16 | C17 | H17 | 0.1° | 0.0° |
H7 | C7 | C8 | H8 | 0.0° | 0.1° |
N1 | C9 | C10 | N2 | 0.1° | 0.1° |
C9 | C10 | N2 | HN2 | 4.3° | 5.9° |
C10 | C9 | N1 | H151 | 57.3° | 0.1° |