EXV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C | doub | 1.22Å | 1.24Å | |
O | C | sing | 1.35Å | 1.31Å | |
C | C1 | sing | 1.48Å | 1.50Å | |
C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C7 | sing | 1.51Å | 1.52Å | |
C13 | N | sing | 1.36Å | 1.39Å | Aromatic |
C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
N | C12 | doub | 1.30Å | 1.35Å | Aromatic |
C7 | C8 | sing | 1.55Å | 1.54Å | |
C7 | C11 | sing | 1.54Å | 1.56Å | |
C18 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
C18 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | O2 | sing | 1.36Å | 1.36Å | |
C12 | N1 | sing | 1.36Å | 1.32Å | Aromatic |
C12 | C11 | sing | 1.51Å | 1.50Å | |
C8 | C9 | sing | 1.55Å | 1.54Å | |
C11 | C10 | sing | 1.54Å | 1.55Å | |
C9 | C10 | sing | 1.54Å | 1.54Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
O2 | H3 | sing | 0.97Å | 0.95Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C14 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
O | H8 | sing | 0.97Å | 0.95Å | |
C6 | H9 | sing | 1.08Å | 1.08Å | |
C4 | H10 | sing | 1.08Å | 1.08Å | |
C7 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.09Å | 1.10Å | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
N1 | H18 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C | O | 122.7° | 120.0° |
O1 | C | C1 | 121.3° | 120.0° |
O | C | C1 | 116.0° | 120.0° |
C | O | H8 | 109.5° | 117.0° |
C | C1 | C2 | 120.1° | 120.1° |
C | C1 | C6 | 120.8° | 120.2° |
C2 | C1 | C6 | 119.1° | 119.7° |
C1 | C2 | C3 | 120.3° | 119.9° |
C1 | C2 | H1 | 119.8° | 120.1° |
C1 | C6 | C5 | 121.1° | 119.8° |
C1 | C6 | H9 | 119.4° | 120.1° |
C2 | C3 | C4 | 120.1° | 120.2° |
C3 | C2 | H1 | 119.8° | 120.1° |
C2 | C3 | H2 | 120.0° | 119.9° |
C6 | C5 | C4 | 118.8° | 120.2° |
C6 | C5 | C7 | 119.9° | 119.9° |
C5 | C6 | H9 | 119.5° | 120.1° |
C15 | C14 | C13 | 118.5° | 120.0° |
C14 | C15 | C16 | 120.6° | 120.7° |
C15 | C14 | H5 | 120.7° | 120.0° |
C14 | C15 | H6 | 119.7° | 119.7° |
C14 | C13 | N | 132.2° | 133.6° |
C14 | C13 | C18 | 122.3° | 119.5° |
C13 | C14 | H5 | 120.7° | 120.0° |
C15 | C16 | C17 | 120.4° | 120.4° |
C16 | C15 | H6 | 119.7° | 119.7° |
C15 | C16 | H7 | 119.8° | 119.7° |
C3 | C4 | C5 | 120.6° | 120.3° |
C4 | C3 | H2 | 120.0° | 119.9° |
C3 | C4 | H10 | 119.7° | 119.9° |
C4 | C5 | C7 | 121.2° | 119.9° |
C5 | C4 | H10 | 119.7° | 119.9° |
C5 | C7 | C8 | 115.3° | 110.5° |
C5 | C7 | C11 | 113.6° | 110.5° |
C5 | C7 | H11 | 108.9° | 110.4° |
N | C13 | C18 | 105.5° | 106.9° |
C13 | N | C12 | 105.8° | 109.7° |
C13 | C18 | C17 | 118.2° | 119.8° |
C13 | C18 | N1 | 110.5° | 106.1° |
C16 | C17 | C18 | 120.0° | 119.6° |
C16 | C17 | O2 | 120.5° | 120.2° |
C17 | C16 | H7 | 119.8° | 119.9° |
N | C12 | N1 | 114.8° | 110.1° |
N | C12 | C11 | 124.6° | 125.0° |
C8 | C7 | C11 | 101.5° | 104.2° |
C7 | C8 | C9 | 105.0° | 102.7° |
C8 | C7 | H11 | 108.6° | 110.6° |
C7 | C8 | H16 | 110.6° | 110.8° |
C7 | C8 | H17 | 110.6° | 110.7° |
C7 | C11 | C12 | 111.6° | 110.1° |
C7 | C11 | C10 | 105.1° | 106.6° |
C7 | C11 | H4 | 108.8° | 110.0° |
C11 | C7 | H11 | 108.5° | 110.5° |
C17 | C18 | N1 | 131.3° | 134.1° |
C18 | C17 | O2 | 119.4° | 120.2° |
C18 | N1 | C12 | 103.4° | 107.2° |
C18 | N1 | H18 | 128.3° | 126.4° |
C17 | O2 | H3 | 109.5° | 114.0° |
N1 | C12 | C11 | 120.5° | 124.9° |
C12 | N1 | H18 | 128.3° | 126.4° |
C12 | C11 | C10 | 112.6° | 110.1° |
C12 | C11 | H4 | 109.6° | 110.0° |
C8 | C9 | C10 | 107.3° | 104.2° |
C8 | C9 | H14 | 110.0° | 110.5° |
C8 | C9 | H15 | 110.0° | 110.6° |
C9 | C8 | H16 | 110.6° | 110.8° |
C9 | C8 | H17 | 110.6° | 110.7° |
C11 | C10 | C9 | 105.2° | 106.6° |
C10 | C11 | H4 | 109.0° | 110.0° |
C11 | C10 | H12 | 110.5° | 110.1° |
C11 | C10 | H13 | 110.5° | 110.0° |
C9 | C10 | H12 | 110.5° | 110.0° |
C9 | C10 | H13 | 110.5° | 110.1° |
C10 | C9 | H14 | 110.0° | 110.5° |
C10 | C9 | H15 | 110.0° | 110.5° |
H12 | C10 | H13 | 109.5° | 110.0° |
H14 | C9 | H15 | 109.5° | 110.4° |
H16 | C8 | H17 | 109.5° | 110.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C | O | C1 | 179.3° | 180.0° |
O1 | C | C1 | C2 | 1.2° | 180.0° |
O1 | C | C1 | C6 | 178.9° | 0.3° |
O1 | C | O | H8 | 0.0° | 0.0° |
O | C | C1 | C2 | 179.5° | 0.0° |
O | C | C1 | C6 | 1.9° | 179.7° |
C | C1 | C2 | C6 | 177.7° | 179.7° |
C | C1 | C2 | C3 | 176.2° | 179.7° |
C | C1 | C6 | C5 | 176.2° | 179.7° |
C | C1 | C2 | H1 | 3.9° | 0.3° |
C1 | C | O | H8 | 179.3° | 180.0° |
C | C1 | C6 | H9 | 3.8° | 0.3° |
C1 | C2 | C3 | H1 | 180.0° | 179.9° |
C2 | C1 | C6 | C5 | 1.4° | 0.0° |
C1 | C2 | C3 | C4 | 0.6° | 0.0° |
C1 | C2 | C3 | H2 | 179.4° | 180.0° |
C2 | C1 | C6 | H9 | 178.5° | 180.0° |
C6 | C1 | C2 | C3 | 1.5° | 0.0° |
C1 | C6 | C5 | H9 | 180.0° | 180.0° |
C1 | C6 | C5 | C4 | 0.4° | 0.0° |
C1 | C6 | C5 | C7 | 178.2° | 180.0° |
C6 | C1 | C2 | H1 | 178.4° | 180.0° |
C2 | C3 | C4 | H2 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.5° | 0.0° |
C2 | C3 | C4 | H10 | 179.5° | 180.0° |
C6 | C5 | C4 | C3 | 0.6° | 0.0° |
C6 | C5 | C4 | C7 | 177.8° | 179.9° |
C6 | C5 | C7 | C8 | 126.4° | 121.5° |
C6 | C5 | C7 | C11 | 117.0° | 123.7° |
C6 | C5 | C4 | H10 | 179.4° | 180.0° |
C6 | C5 | C7 | H11 | 4.1° | 1.2° |
C15 | C14 | C13 | H5 | 180.0° | 180.0° |
C14 | C15 | C16 | H6 | 180.0° | 179.9° |
C15 | C14 | C13 | N | 179.2° | 180.0° |
C15 | C14 | C13 | C18 | 0.7° | 0.3° |
C14 | C15 | C16 | C17 | 1.4° | 0.0° |
C14 | C15 | C16 | H7 | 178.6° | 180.0° |
C13 | C14 | C15 | C16 | 0.7° | 0.1° |
C14 | C13 | N | C18 | 179.9° | 179.7° |
C14 | C13 | N | C12 | 180.0° | 180.0° |
C14 | C13 | C18 | C17 | 1.4° | 0.6° |
C14 | C13 | C18 | N1 | 179.5° | 179.8° |
C13 | C14 | C15 | H6 | 179.3° | 180.0° |
C15 | C16 | C17 | H7 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.6° | 0.3° |
C15 | C16 | C17 | O2 | 178.9° | 180.0° |
C16 | C15 | C14 | H5 | 179.3° | 180.0° |
C3 | C4 | C5 | H10 | 180.0° | 180.0° |
C3 | C4 | C5 | C7 | 177.2° | 180.0° |
C4 | C3 | C2 | H1 | 179.4° | 180.0° |
C4 | C5 | C7 | C8 | 51.3° | 58.6° |
C4 | C5 | C7 | C11 | 65.3° | 56.2° |
C5 | C4 | C3 | H2 | 179.5° | 180.0° |
C4 | C5 | C6 | H9 | 179.6° | 180.0° |
C4 | C5 | C7 | H11 | 173.7° | 178.8° |
C5 | C7 | C8 | C11 | 123.2° | 118.7° |
C5 | C7 | C8 | H11 | 122.6° | 122.5° |
C5 | C7 | C11 | H11 | 121.3° | 122.5° |
C5 | C7 | C11 | C12 | 74.7° | 98.4° |
C5 | C7 | C8 | C9 | 160.7° | 156.6° |
C5 | C7 | C11 | C10 | 163.0° | 142.3° |
C5 | C7 | C11 | H4 | 46.5° | 23.1° |
C7 | C5 | C6 | H9 | 1.8° | 0.0° |
C7 | C5 | C4 | H10 | 2.8° | 0.1° |
C5 | C7 | C8 | H16 | 80.0° | 85.0° |
C5 | C7 | C8 | H17 | 41.4° | 38.4° |
N | C13 | C18 | C17 | 178.5° | 179.6° |
N | C13 | C18 | N1 | 0.6° | 0.4° |
C13 | N | C12 | N1 | 0.6° | 0.0° |
C13 | N | C12 | C11 | 175.5° | 179.7° |
N | C13 | C14 | H5 | 0.8° | 0.0° |
C13 | C18 | C17 | C16 | 0.7° | 0.6° |
C18 | C13 | N | C12 | 0.0° | 0.3° |
C13 | C18 | C17 | N1 | 178.9° | 178.9° |
C13 | C18 | C17 | O2 | 177.6° | 179.7° |
C13 | C18 | N1 | C12 | 0.9° | 0.4° |
C18 | C13 | C14 | H5 | 179.3° | 179.7° |
C13 | C18 | N1 | H18 | 179.1° | 179.6° |
C16 | C17 | C18 | O2 | 178.3° | 179.7° |
C16 | C17 | C18 | N1 | 179.6° | 179.6° |
C16 | C17 | O2 | H3 | 180.0° | 90.0° |
C17 | C16 | C15 | H6 | 178.6° | 180.0° |
N | C12 | C11 | C7 | 48.0° | 96.7° |
N | C12 | N1 | C18 | 0.9° | 0.2° |
N | C12 | N1 | C11 | 176.3° | 179.8° |
N | C12 | C11 | C10 | 69.9° | 146.1° |
N | C12 | C11 | H4 | 168.7° | 24.8° |
N | C12 | N1 | H18 | 179.1° | 179.7° |
C8 | C7 | C11 | H11 | 114.3° | 118.8° |
C8 | C7 | C11 | C12 | 160.9° | 142.9° |
C7 | C8 | C9 | H16 | 119.3° | 118.4° |
C7 | C8 | C9 | H17 | 119.3° | 118.3° |
C8 | C7 | C11 | C10 | 38.7° | 23.6° |
C7 | C8 | C9 | C10 | 22.9° | 37.9° |
C8 | C7 | C11 | H4 | 77.9° | 95.7° |
C7 | C8 | C9 | H14 | 96.8° | 156.6° |
C7 | C8 | C9 | H15 | 142.5° | 80.8° |
C7 | C8 | H16 | H17 | 122.1° | 123.4° |
C7 | C11 | C12 | N1 | 136.1° | 83.6° |
C7 | C11 | C12 | C10 | 117.9° | 117.2° |
C7 | C11 | C12 | H4 | 120.7° | 121.4° |
C11 | C7 | C8 | C9 | 37.5° | 37.9° |
C7 | C11 | C10 | H4 | 116.5° | 119.2° |
C7 | C11 | C10 | C9 | 25.0° | 0.0° |
C7 | C11 | C10 | H12 | 144.4° | 119.3° |
C7 | C11 | C10 | H13 | 94.3° | 119.3° |
C11 | C7 | C8 | H16 | 156.8° | 156.2° |
C11 | C7 | C8 | H17 | 81.8° | 80.3° |
C17 | C18 | N1 | C12 | 178.1° | 179.4° |
C18 | C17 | O2 | H3 | 1.7° | 89.7° |
C18 | C17 | C16 | H7 | 179.4° | 179.7° |
C17 | C18 | N1 | H18 | 1.9° | 0.5° |
N1 | C18 | C17 | O2 | 1.3° | 0.8° |
C18 | N1 | C12 | H18 | 180.0° | 180.0° |
C18 | N1 | C12 | C11 | 175.4° | 180.0° |
O2 | C17 | C16 | H7 | 1.1° | 0.0° |
N1 | C12 | C11 | C10 | 106.0° | 33.6° |
N1 | C12 | C11 | H4 | 15.4° | 154.9° |
C12 | C11 | C10 | H4 | 121.8° | 121.4° |
C12 | C11 | C10 | C9 | 146.7° | 119.3° |
C12 | C11 | C7 | H11 | 46.6° | 24.1° |
C12 | C11 | C10 | H12 | 93.9° | 121.4° |
C12 | C11 | C10 | H13 | 27.4° | 0.0° |
C11 | C12 | N1 | H18 | 4.6° | 0.0° |
C8 | C9 | C10 | C11 | 1.5° | 23.6° |
C8 | C9 | C10 | H14 | 119.7° | 118.7° |
C8 | C9 | C10 | H15 | 119.6° | 118.8° |
C9 | C8 | C7 | H11 | 76.7° | 80.8° |
C8 | C9 | C10 | H12 | 120.8° | 95.7° |
C8 | C9 | C10 | H13 | 117.9° | 142.9° |
C8 | C9 | H14 | H15 | 121.0° | 122.7° |
C9 | C8 | H16 | H17 | 122.1° | 123.3° |
C11 | C10 | C9 | H12 | 119.3° | 119.3° |
C11 | C10 | C9 | H13 | 119.3° | 119.3° |
C10 | C11 | C7 | H11 | 75.7° | 95.2° |
C11 | C10 | H12 | H13 | 121.9° | 121.4° |
C11 | C10 | C9 | H14 | 121.1° | 142.4° |
C11 | C10 | C9 | H15 | 118.2° | 95.2° |
C9 | C10 | C11 | H4 | 91.4° | 119.3° |
C9 | C10 | H12 | H13 | 122.0° | 121.4° |
C10 | C9 | H14 | H15 | 121.0° | 122.5° |
C10 | C9 | C8 | H16 | 142.2° | 156.3° |
C10 | C9 | C8 | H17 | 96.4° | 80.4° |
H1 | C2 | C3 | H2 | 0.6° | 0.1° |
H2 | C3 | C4 | H10 | 0.5° | 0.0° |
H4 | C11 | C7 | H11 | 167.7° | 145.6° |
H4 | C11 | C10 | H12 | 27.9° | 0.0° |
H4 | C11 | C10 | H13 | 149.2° | 121.4° |
H5 | C14 | C15 | H6 | 0.7° | 0.0° |
H6 | C15 | C16 | H7 | 1.3° | 0.0° |
H11 | C7 | C8 | H16 | 42.5° | 37.5° |
H11 | C7 | C8 | H17 | 164.0° | 160.9° |
H12 | C10 | C9 | H14 | 119.6° | 23.0° |
H12 | C10 | C9 | H15 | 1.1° | 145.5° |
H13 | C10 | C9 | H14 | 1.8° | 98.3° |
H13 | C10 | C9 | H15 | 122.5° | 24.1° |
H14 | C9 | C8 | H16 | 22.5° | 85.0° |
H14 | C9 | C8 | H17 | 143.9° | 38.3° |
H15 | C9 | C8 | H16 | 98.2° | 37.5° |
H15 | C9 | C8 | H17 | 23.3° | 160.9° |