R0R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.54Å | |
C1 | O2 | doub | 1.21Å | 1.26Å | |
C1 | O3 | sing | 1.34Å | 1.26Å | |
C2 | C15 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.55Å | 1.51Å | |
C2 | F2 | sing | 1.40Å | 1.36Å | |
C3 | N1 | sing | 1.49Å | 1.46Å | |
N1 | C4 | sing | 1.38Å | 1.47Å | |
N1 | C14 | sing | 1.49Å | 1.47Å | |
C4 | N4 | doub | 1.33Å | 1.31Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
C5 | C6 | sing | 1.47Å | 1.47Å | Aromatic |
C6 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
C7 | N2 | sing | 1.38Å | 1.28Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | F1 | sing | 1.35Å | 1.37Å | |
C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
N2 | C12 | sing | 1.37Å | 1.28Å | Aromatic |
C12 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
N3 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
C13 | N4 | sing | 1.32Å | 1.31Å | Aromatic |
C14 | C15 | sing | 1.53Å | 1.56Å | |
C15 | C17 | sing | 1.52Å | 1.52Å | |
C15 | C16 | sing | 1.52Å | 1.51Å | |
C16 | O1 | sing | 1.44Å | 1.43Å | |
O1 | C17 | sing | 1.44Å | 1.43Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H5 | sing | 1.08Å | 1.08Å | |
O3 | H14 | sing | 0.97Å | 0.95Å | |
C10 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C3 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
N2 | H6 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O2 | 118.8° | 120.0° |
C2 | C1 | O3 | 121.2° | 120.0° |
C1 | C2 | C15 | 114.9° | 110.4° |
C1 | C2 | C3 | 108.6° | 110.4° |
C1 | C2 | F2 | 108.8° | 110.5° |
O2 | C1 | O3 | 120.0° | 120.0° |
C1 | O3 | H14 | 109.5° | 116.9° |
C15 | C2 | C3 | 106.5° | 104.5° |
C15 | C2 | F2 | 109.0° | 110.4° |
C2 | C15 | C14 | 98.7° | 106.5° |
C2 | C15 | C17 | 130.0° | 116.8° |
C2 | C15 | C16 | 118.1° | 116.8° |
C3 | C2 | F2 | 108.9° | 110.5° |
C2 | C3 | N1 | 107.3° | 104.7° |
C2 | C3 | H1 | 110.0° | 110.4° |
C2 | C3 | H2 | 110.0° | 110.5° |
C3 | N1 | C4 | 122.4° | 111.0° |
C3 | N1 | C14 | 107.0° | 104.4° |
N1 | C3 | H1 | 110.0° | 110.4° |
N1 | C3 | H2 | 110.0° | 110.3° |
C4 | N1 | C14 | 119.0° | 111.0° |
N1 | C4 | N4 | 116.4° | 120.8° |
N1 | C4 | C5 | 122.9° | 120.8° |
N1 | C14 | C15 | 109.0° | 104.2° |
N1 | C14 | H9 | 109.6° | 110.5° |
N1 | C14 | H8 | 109.6° | 110.5° |
N4 | C4 | C5 | 120.7° | 118.4° |
C4 | N4 | C13 | 119.4° | 120.9° |
C4 | C5 | C12 | 114.0° | 118.9° |
C4 | C5 | C6 | 141.8° | 134.5° |
C12 | C5 | C6 | 104.2° | 106.6° |
C5 | C12 | N2 | 108.1° | 108.4° |
C5 | C12 | N3 | 125.6° | 118.4° |
C5 | C6 | C11 | 138.4° | 133.7° |
C5 | C6 | C7 | 104.5° | 106.2° |
C11 | C6 | C7 | 117.1° | 120.1° |
C6 | C11 | C10 | 120.7° | 119.8° |
C6 | C11 | H5 | 119.6° | 120.1° |
C6 | C7 | C8 | 121.8° | 119.3° |
C6 | C7 | N2 | 107.5° | 108.3° |
C8 | C7 | N2 | 130.7° | 132.4° |
C7 | C8 | C9 | 120.5° | 120.0° |
C7 | C8 | H3 | 119.7° | 119.9° |
C7 | N2 | C12 | 115.7° | 110.4° |
C7 | N2 | H6 | 122.2° | 124.8° |
C8 | C9 | C10 | 119.6° | 120.5° |
C8 | C9 | F1 | 120.3° | 119.8° |
C9 | C8 | H3 | 119.8° | 120.0° |
C10 | C9 | F1 | 120.0° | 119.7° |
C9 | C10 | C11 | 120.2° | 120.2° |
C9 | C10 | H4 | 119.9° | 119.9° |
C10 | C11 | H5 | 119.6° | 120.1° |
C11 | C10 | H4 | 119.9° | 119.9° |
N2 | C12 | N3 | 126.4° | 133.2° |
C12 | N2 | H6 | 122.1° | 124.8° |
C12 | N3 | C13 | 112.8° | 120.8° |
N3 | C13 | N4 | 127.6° | 122.6° |
N3 | C13 | H7 | 116.2° | 118.7° |
N4 | C13 | H7 | 116.2° | 118.7° |
C14 | C15 | C17 | 112.7° | 116.6° |
C14 | C15 | C16 | 117.3° | 116.7° |
C15 | C14 | H9 | 109.6° | 110.5° |
C15 | C14 | H8 | 109.6° | 110.5° |
C17 | C15 | C16 | 81.2° | 82.6° |
C15 | C17 | O1 | 92.6° | 88.1° |
C15 | C17 | H13 | 113.5° | 113.4° |
C15 | C17 | H12 | 113.5° | 113.4° |
C15 | C16 | O1 | 92.8° | 88.1° |
C15 | C16 | H10 | 113.5° | 113.4° |
C15 | C16 | H11 | 113.5° | 113.5° |
C16 | O1 | C17 | 87.3° | 88.7° |
O1 | C16 | H10 | 113.5° | 113.5° |
O1 | C16 | H11 | 113.4° | 113.5° |
O1 | C17 | H13 | 113.5° | 113.5° |
O1 | C17 | H12 | 113.5° | 113.5° |
H10 | C16 | H11 | 109.5° | 112.8° |
H13 | C17 | H12 | 109.4° | 112.7° |
H9 | C14 | H8 | 109.5° | 110.5° |
H1 | C3 | H2 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O2 | O3 | 178.8° | 180.0° |
C1 | C2 | C15 | C3 | 120.2° | 118.7° |
C1 | C2 | C15 | F2 | 122.4° | 122.5° |
C1 | C2 | C3 | F2 | 118.4° | 122.6° |
C1 | C2 | C3 | N1 | 150.2° | 95.0° |
C1 | C2 | C15 | C14 | 153.2° | 118.4° |
C1 | C2 | C15 | C17 | 77.2° | 109.3° |
C1 | C2 | C15 | C16 | 25.7° | 14.0° |
C2 | C1 | O3 | H14 | 178.7° | 180.0° |
C1 | C2 | C3 | H1 | 30.5° | 146.1° |
C1 | C2 | C3 | H2 | 90.1° | 23.8° |
O2 | C1 | C2 | C15 | 118.7° | 113.0° |
O2 | C1 | C2 | C3 | 122.3° | 132.0° |
O2 | C1 | C2 | F2 | 3.9° | 9.5° |
O2 | C1 | O3 | H14 | 0.0° | 0.0° |
O3 | C1 | C2 | C15 | 62.6° | 67.1° |
O3 | C1 | C2 | C3 | 56.5° | 48.0° |
O3 | C1 | C2 | F2 | 174.9° | 170.5° |
C15 | C2 | C3 | F2 | 117.4° | 118.8° |
C15 | C2 | C3 | N1 | 26.0° | 23.6° |
C2 | C15 | C14 | N1 | 30.0° | 23.0° |
C2 | C15 | C14 | C17 | 140.3° | 132.4° |
C2 | C15 | C14 | C16 | 128.0° | 132.4° |
C2 | C15 | C17 | C16 | 119.5° | 116.3° |
C2 | C15 | C16 | O1 | 148.9° | 141.8° |
C2 | C15 | C17 | O1 | 137.5° | 141.9° |
C2 | C15 | C16 | H10 | 31.8° | 27.0° |
C2 | C15 | C16 | H11 | 94.0° | 103.4° |
C2 | C15 | C17 | H13 | 105.4° | 103.3° |
C2 | C15 | C17 | H12 | 20.4° | 27.0° |
C2 | C15 | C14 | H9 | 149.9° | 141.7° |
C2 | C15 | C14 | H8 | 90.0° | 95.7° |
C15 | C2 | C3 | H1 | 93.7° | 95.2° |
C15 | C2 | C3 | H2 | 145.7° | 142.4° |
C2 | C3 | N1 | H1 | 119.7° | 118.8° |
C2 | C3 | N1 | H2 | 119.7° | 118.9° |
C2 | C3 | N1 | C4 | 136.5° | 158.4° |
C2 | C3 | N1 | C14 | 6.2° | 38.7° |
C3 | C2 | C15 | C14 | 33.0° | 0.3° |
C3 | C2 | C15 | C17 | 162.6° | 132.0° |
C3 | C2 | C15 | C16 | 94.5° | 132.7° |
C2 | C3 | H1 | H2 | 121.0° | 122.4° |
F2 | C2 | C3 | N1 | 91.4° | 142.4° |
F2 | C2 | C15 | C14 | 84.4° | 119.1° |
F2 | C2 | C15 | C17 | 45.2° | 13.2° |
F2 | C2 | C15 | C16 | 148.1° | 108.5° |
F2 | C2 | C3 | H1 | 148.9° | 23.6° |
F2 | C2 | C3 | H2 | 28.3° | 98.8° |
C3 | N1 | C4 | C14 | 138.5° | 115.7° |
C3 | N1 | C4 | N4 | 158.9° | 57.2° |
C3 | N1 | C4 | C5 | 21.6° | 123.3° |
C3 | N1 | C14 | C15 | 15.7° | 38.3° |
C3 | N1 | C14 | H9 | 135.6° | 156.9° |
C3 | N1 | C14 | H8 | 104.3° | 80.4° |
N1 | C3 | H1 | H2 | 121.0° | 122.3° |
N1 | C4 | N4 | C5 | 179.6° | 179.5° |
N1 | C4 | C5 | C12 | 179.7° | 180.0° |
N1 | C4 | C5 | C6 | 0.2° | 0.3° |
N1 | C4 | N4 | C13 | 179.6° | 180.0° |
C4 | N1 | C14 | C15 | 159.8° | 158.0° |
C4 | N1 | C14 | H9 | 80.2° | 83.4° |
C4 | N1 | C14 | H8 | 39.9° | 39.3° |
C4 | N1 | C3 | H1 | 103.9° | 39.6° |
C4 | N1 | C3 | H2 | 16.8° | 82.7° |
C14 | N1 | C4 | N4 | 20.4° | 58.5° |
C14 | N1 | C4 | C5 | 160.0° | 121.1° |
N1 | C14 | C15 | H9 | 119.9° | 118.7° |
N1 | C14 | C15 | H8 | 119.9° | 118.7° |
N1 | C14 | C15 | C17 | 170.3° | 155.3° |
N1 | C14 | C15 | C16 | 98.1° | 109.4° |
N1 | C14 | H9 | H8 | 120.2° | 122.6° |
C14 | N1 | C3 | H1 | 113.4° | 80.1° |
C14 | N1 | C3 | H2 | 125.9° | 157.6° |
N4 | C4 | C5 | C12 | 0.7° | 0.4° |
N4 | C4 | C5 | C6 | 179.8° | 179.9° |
C4 | N4 | C13 | N3 | 0.4° | 0.2° |
C4 | N4 | C13 | H7 | 179.6° | 179.9° |
C4 | C5 | C12 | C6 | 179.7° | 179.8° |
C4 | C5 | C6 | C11 | 0.6° | 0.2° |
C4 | C5 | C6 | C7 | 179.5° | 179.7° |
C4 | C5 | C12 | N2 | 179.6° | 179.7° |
C4 | C5 | C12 | N3 | 0.2° | 0.2° |
C5 | C4 | N4 | C13 | 0.8° | 0.5° |
C12 | C5 | C6 | C11 | 179.9° | 180.0° |
C12 | C5 | C6 | C7 | 0.0° | 0.1° |
C5 | C12 | N2 | C7 | 0.1° | 0.0° |
C5 | C12 | N2 | N3 | 179.8° | 179.9° |
C5 | C12 | N3 | C13 | 0.2° | 0.1° |
C5 | C12 | N2 | H6 | 179.9° | 180.0° |
C5 | C6 | C11 | C7 | 179.9° | 179.9° |
C5 | C6 | C7 | C8 | 179.9° | 180.0° |
C5 | C6 | C7 | N2 | 0.0° | 0.0° |
C5 | C6 | C11 | C10 | 179.8° | 180.0° |
C6 | C5 | C12 | N2 | 0.1° | 0.1° |
C6 | C5 | C12 | N3 | 179.9° | 180.0° |
C5 | C6 | C11 | H5 | 0.2° | 0.1° |
C11 | C6 | C7 | C8 | 0.2° | 0.1° |
C11 | C6 | C7 | N2 | 179.9° | 180.0° |
C6 | C11 | C10 | C9 | 0.1° | 0.0° |
C6 | C11 | C10 | H5 | 180.0° | 179.9° |
C6 | C11 | C10 | H4 | 179.9° | 179.9° |
C6 | C7 | C8 | N2 | 179.9° | 179.9° |
C6 | C7 | C8 | C9 | 0.1° | 0.0° |
C7 | C6 | C11 | C10 | 0.3° | 0.1° |
C6 | C7 | N2 | C12 | 0.0° | 0.0° |
C7 | C6 | C11 | H5 | 179.7° | 180.0° |
C6 | C7 | C8 | H3 | 179.9° | 179.9° |
C6 | C7 | N2 | H6 | 179.9° | 179.9° |
C7 | C8 | C9 | H3 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 0.2° | 0.0° |
C7 | C8 | C9 | F1 | 179.7° | 180.0° |
C8 | C7 | N2 | C12 | 179.9° | 179.9° |
C8 | C7 | N2 | H6 | 0.1° | 0.0° |
N2 | C7 | C8 | C9 | 179.8° | 180.0° |
C7 | N2 | C12 | H6 | 180.0° | 179.9° |
C7 | N2 | C12 | N3 | 179.9° | 179.9° |
N2 | C7 | C8 | H3 | 0.2° | 0.0° |
C8 | C9 | C10 | F1 | 179.5° | 180.0° |
C8 | C9 | C10 | C11 | 0.1° | 0.0° |
C8 | C9 | C10 | H4 | 179.9° | 180.0° |
C9 | C10 | C11 | H4 | 180.0° | 179.9° |
C9 | C10 | C11 | H5 | 179.9° | 180.0° |
C10 | C9 | C8 | H3 | 179.8° | 180.0° |
F1 | C9 | C10 | C11 | 179.7° | 180.0° |
F1 | C9 | C10 | H4 | 0.4° | 0.0° |
F1 | C9 | C8 | H3 | 0.2° | 0.0° |
N2 | C12 | N3 | C13 | 180.0° | 179.9° |
C12 | N3 | C13 | N4 | 0.1° | 0.1° |
C12 | N3 | C13 | H7 | 179.9° | 179.7° |
N3 | C12 | N2 | H6 | 0.1° | 0.2° |
N3 | C13 | N4 | H7 | 180.0° | 179.7° |
C14 | C15 | C17 | C16 | 116.0° | 116.2° |
C14 | C15 | C16 | O1 | 93.1° | 90.7° |
C14 | C15 | C17 | O1 | 98.1° | 90.7° |
C14 | C15 | C16 | H10 | 149.8° | 154.5° |
C14 | C15 | C16 | H11 | 24.0° | 24.2° |
C14 | C15 | C17 | H13 | 19.0° | 24.2° |
C14 | C15 | C17 | H12 | 144.8° | 154.5° |
C15 | C14 | H9 | H8 | 120.2° | 122.6° |
C17 | C15 | C16 | O1 | 18.0° | 25.5° |
C15 | C17 | O1 | H13 | 117.1° | 114.8° |
C15 | C17 | O1 | H12 | 117.1° | 114.8° |
C17 | C15 | C16 | H10 | 99.1° | 89.3° |
C17 | C15 | C16 | H11 | 135.1° | 140.3° |
C15 | C17 | H13 | H12 | 127.9° | 130.6° |
C17 | C15 | C14 | H9 | 69.8° | 85.9° |
C17 | C15 | C14 | H8 | 50.3° | 36.7° |
C15 | C16 | O1 | H10 | 117.1° | 114.8° |
C15 | C16 | O1 | H11 | 117.1° | 114.8° |
C15 | C16 | H10 | H11 | 127.9° | 130.7° |
C16 | C15 | C17 | H13 | 135.1° | 140.4° |
C16 | C15 | C17 | H12 | 99.1° | 89.3° |
C16 | C15 | C14 | H9 | 21.9° | 9.3° |
C16 | C15 | C14 | H8 | 142.0° | 131.9° |
O1 | C16 | H10 | H11 | 127.8° | 130.7° |
C16 | O1 | C17 | H13 | 135.9° | 141.7° |
C16 | O1 | C17 | H12 | 98.3° | 87.9° |
C17 | O1 | C16 | H10 | 98.2° | 87.9° |
C17 | O1 | C16 | H11 | 136.0° | 141.7° |
O1 | C17 | H13 | H12 | 127.9° | 130.8° |
H5 | C11 | C10 | H4 | 0.1° | 0.0° |