Q93
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C16 | sing | 1.57Å | 1.54Å | |
C15 | C14 | sing | 1.57Å | 1.53Å | |
C16 | C1 | sing | 1.56Å | 1.57Å | |
C16 | C18 | sing | 1.56Å | 1.53Å | |
C1 | C2 | sing | 1.55Å | 1.55Å | |
C1 | C | sing | 1.51Å | 1.52Å | |
C14 | C2 | sing | 1.56Å | 1.56Å | |
C14 | C17 | sing | 1.56Å | 1.55Å | |
C2 | C3 | sing | 1.51Å | 1.50Å | |
O2 | C | doub | 1.21Å | 1.19Å | |
C18 | C17 | sing | 1.55Å | 1.54Å | |
C | O | sing | 1.34Å | 1.29Å | |
C3 | O1 | doub | 1.21Å | 1.21Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
O | H10 | sing | 0.97Å | 0.95Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C2 | H12 | sing | 1.09Å | 1.10Å | |
C3 | N1 | sing | 1.35Å | 32.11Å | |
N1 | C5 | sing | 1.47Å | 0.00Å | |
N1 | C6 | sing | 1.47Å | 0.00Å | |
C6 | C7 | sing | 1.53Å | 0.00Å | |
C5 | C8 | sing | 1.53Å | 0.00Å | |
C7 | N2 | sing | 1.47Å | 0.00Å | |
C8 | N2 | sing | 1.46Å | 0.00Å | |
N2 | C10 | sing | 1.40Å | 0.00Å | |
C10 | C11 | sing | 1.39Å | 0.00Å | Aromatic |
C10 | C12 | doub | 1.39Å | 0.00Å | Aromatic |
C12 | C13 | sing | 1.38Å | 0.00Å | Aromatic |
C11 | C19 | doub | 1.38Å | 0.00Å | Aromatic |
C19 | C20 | sing | 1.38Å | 0.00Å | Aromatic |
C13 | C20 | doub | 1.39Å | 0.00Å | Aromatic |
C20 | F1 | sing | 1.35Å | 0.00Å | |
C5 | H2 | sing | 1.09Å | 0.00Å | |
C5 | H13 | sing | 1.09Å | 0.00Å | |
C6 | H14 | sing | 1.09Å | 0.00Å | |
C6 | H15 | sing | 1.09Å | 0.00Å | |
C7 | H16 | sing | 1.09Å | 0.00Å | |
C7 | H17 | sing | 1.09Å | 0.00Å | |
C8 | H18 | sing | 1.09Å | 0.00Å | |
C8 | H19 | sing | 1.09Å | 0.00Å | |
C11 | H20 | sing | 1.08Å | 0.00Å | |
C12 | H21 | sing | 1.08Å | 0.00Å | |
C13 | H22 | sing | 1.08Å | 0.00Å | |
C19 | H23 | sing | 1.08Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | C14 | 94.2° | 96.1° |
C15 | C16 | C1 | 103.0° | 100.6° |
C15 | C16 | C18 | 100.7° | 100.6° |
C16 | C15 | H7 | 113.1° | 112.1° |
C16 | C15 | H8 | 113.2° | 112.1° |
C15 | C16 | H11 | 114.7° | 116.2° |
C15 | C14 | C2 | 100.7° | 100.6° |
C15 | C14 | C17 | 101.6° | 100.6° |
C14 | C15 | H7 | 113.1° | 112.0° |
C14 | C15 | H8 | 113.2° | 112.0° |
C15 | C14 | H9 | 115.0° | 116.3° |
C1 | C16 | C18 | 107.9° | 104.5° |
C16 | C1 | C2 | 102.7° | 104.7° |
C16 | C1 | C | 114.3° | 110.4° |
C16 | C1 | H1 | 106.8° | 110.5° |
C1 | C16 | H11 | 114.2° | 115.9° |
C16 | C18 | C17 | 102.9° | 104.7° |
C16 | C18 | H5 | 111.1° | 110.4° |
C16 | C18 | H6 | 111.1° | 110.5° |
C18 | C16 | H11 | 114.8° | 116.6° |
C2 | C1 | C | 117.9° | 110.4° |
C1 | C2 | C14 | 102.8° | 104.6° |
C1 | C2 | C3 | 115.9° | 110.4° |
C2 | C1 | H1 | 107.0° | 110.4° |
C1 | C2 | H12 | 107.3° | 110.4° |
C1 | C | O2 | 122.3° | 120.0° |
C1 | C | O | 114.3° | 120.0° |
C | C1 | H1 | 107.4° | 110.3° |
C2 | C14 | C17 | 108.9° | 104.5° |
C14 | C2 | C3 | 115.2° | 110.4° |
C2 | C14 | H9 | 114.5° | 115.9° |
C14 | C2 | H12 | 107.2° | 110.4° |
C14 | C17 | C18 | 103.6° | 104.7° |
C14 | C17 | H3 | 110.9° | 110.4° |
C14 | C17 | H4 | 110.9° | 110.5° |
C17 | C14 | H9 | 114.6° | 116.5° |
C2 | C3 | O1 | 119.8° | 120.0° |
C3 | C2 | H12 | 107.9° | 110.5° |
C2 | C3 | N1 | 60.4° | 120.0° |
O2 | C | O | 123.3° | 120.0° |
C18 | C17 | H3 | 110.9° | 110.4° |
C18 | C17 | H4 | 111.0° | 110.4° |
C17 | C18 | H5 | 111.1° | 110.5° |
C17 | C18 | H6 | 111.1° | 110.4° |
C | O | H10 | 109.5° | 117.0° |
O1 | C3 | N1 | 147.1° | 120.0° |
H3 | C17 | H4 | 109.4° | 110.4° |
H5 | C18 | H6 | 109.4° | 110.3° |
H7 | C15 | H8 | 109.4° | 111.8° |
C3 | N1 | C5 | 90.0° | 120.9° |
C3 | N1 | C6 | 90.0° | 120.9° |
C5 | N1 | C6 | 90.0° | 118.3° |
N1 | C5 | C8 | 90.0° | 108.5° |
N1 | C5 | H2 | 90.0° | 109.6° |
N1 | C5 | H13 | 90.0° | 109.6° |
N1 | C6 | C7 | 90.0° | 108.5° |
N1 | C6 | H14 | 90.0° | 109.6° |
N1 | C6 | H15 | 90.0° | 109.6° |
C6 | C7 | N2 | 90.0° | 109.3° |
C7 | C6 | H14 | 90.0° | 109.6° |
C7 | C6 | H15 | 90.0° | 109.6° |
C6 | C7 | H16 | 90.0° | 109.5° |
C6 | C7 | H17 | 90.0° | 109.4° |
C5 | C8 | N2 | 90.0° | 109.4° |
C8 | C5 | H2 | 90.0° | 109.7° |
C8 | C5 | H13 | 90.0° | 109.7° |
C5 | C8 | H18 | 90.0° | 109.5° |
C5 | C8 | H19 | 90.0° | 109.5° |
C7 | N2 | C8 | 90.0° | 111.1° |
C7 | N2 | C10 | 90.0° | 111.0° |
N2 | C7 | H16 | 90.0° | 109.5° |
N2 | C7 | H17 | 90.0° | 109.5° |
C8 | N2 | C10 | 90.0° | 110.9° |
N2 | C8 | H18 | 90.0° | 109.4° |
N2 | C8 | H19 | 90.0° | 109.5° |
N2 | C10 | C11 | 90.0° | 120.0° |
N2 | C10 | C12 | 90.0° | 120.1° |
C11 | C10 | C12 | 90.0° | 119.9° |
C10 | C11 | C19 | 90.0° | 119.9° |
C10 | C11 | H20 | 90.0° | 120.1° |
C10 | C12 | C13 | 90.0° | 120.0° |
C10 | C12 | H21 | 90.0° | 120.0° |
C12 | C13 | C20 | 90.0° | 120.0° |
C13 | C12 | H21 | 90.0° | 120.0° |
C12 | C13 | H22 | 90.0° | 120.0° |
C11 | C19 | C20 | 90.0° | 120.0° |
C19 | C11 | H20 | 90.0° | 120.0° |
C11 | C19 | H23 | 90.0° | 120.0° |
C19 | C20 | C13 | 90.0° | 120.1° |
C19 | C20 | F1 | 90.0° | 119.9° |
C20 | C19 | H23 | 90.0° | 120.0° |
C13 | C20 | F1 | 90.0° | 120.0° |
C20 | C13 | H22 | 90.0° | 120.0° |
H2 | C5 | H13 | 90.0° | 109.8° |
H14 | C6 | H15 | 90.0° | 109.8° |
H16 | C7 | H17 | 90.0° | 109.5° |
H18 | C8 | H19 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | C14 | H7 | 117.4° | 116.8° |
C16 | C15 | C14 | H8 | 117.4° | 116.8° |
C15 | C16 | C1 | C18 | 105.9° | 104.1° |
C15 | C16 | C1 | H11 | 125.0° | 126.2° |
C15 | C16 | C18 | H11 | 123.8° | 126.6° |
C15 | C16 | C1 | C2 | 29.0° | 33.8° |
C15 | C16 | C1 | C | 158.0° | 152.6° |
C16 | C15 | C14 | C2 | 57.8° | 53.6° |
C16 | C15 | C14 | C17 | 54.3° | 53.5° |
C15 | C16 | C18 | C17 | 39.6° | 33.8° |
C15 | C16 | C1 | H1 | 83.5° | 85.1° |
C15 | C16 | C18 | H5 | 158.6° | 85.1° |
C15 | C16 | C18 | H6 | 79.3° | 152.7° |
C16 | C15 | H7 | H8 | 127.2° | 126.8° |
C16 | C15 | C14 | H9 | 178.6° | 179.6° |
C14 | C15 | C16 | C1 | 53.4° | 53.6° |
C14 | C15 | C16 | C18 | 58.0° | 53.6° |
C15 | C14 | C2 | C1 | 41.4° | 33.8° |
C15 | C14 | C2 | C17 | 106.3° | 104.0° |
C15 | C14 | C2 | H9 | 124.0° | 126.3° |
C15 | C14 | C17 | H9 | 124.6° | 126.6° |
C15 | C14 | C2 | C3 | 168.3° | 152.5° |
C15 | C14 | C17 | C18 | 31.4° | 33.7° |
C15 | C14 | C17 | H3 | 87.7° | 152.6° |
C15 | C14 | C17 | H4 | 150.4° | 85.1° |
C14 | C15 | H7 | H8 | 127.2° | 126.5° |
C14 | C15 | C16 | H11 | 178.1° | 179.6° |
C15 | C14 | C2 | H12 | 71.6° | 85.0° |
C1 | C16 | C18 | H11 | 128.7° | 129.4° |
C16 | C1 | C2 | C | 126.6° | 118.8° |
C16 | C1 | C2 | H1 | 112.3° | 119.0° |
C16 | C1 | C | H1 | 118.3° | 122.5° |
C16 | C1 | C2 | C14 | 7.2° | 0.0° |
C16 | C1 | C2 | C3 | 133.7° | 118.8° |
C16 | C1 | C | O2 | 102.3° | 14.2° |
C1 | C16 | C18 | C17 | 67.9° | 70.2° |
C16 | C1 | C | O | 73.7° | 165.7° |
C1 | C16 | C18 | H5 | 51.1° | 170.9° |
C1 | C16 | C18 | H6 | 173.2° | 48.6° |
C1 | C16 | C15 | H7 | 170.8° | 63.1° |
C1 | C16 | C15 | H8 | 64.0° | 170.3° |
C16 | C1 | C2 | H12 | 105.7° | 118.8° |
C18 | C16 | C1 | C2 | 76.9° | 70.2° |
C18 | C16 | C1 | C | 52.0° | 48.6° |
C16 | C18 | C17 | C14 | 5.1° | 0.0° |
C16 | C18 | C17 | H5 | 119.0° | 118.8° |
C16 | C18 | C17 | H6 | 118.9° | 118.9° |
C18 | C16 | C1 | H1 | 170.6° | 170.9° |
C16 | C18 | C17 | H3 | 124.2° | 118.8° |
C16 | C18 | C17 | H4 | 114.0° | 118.9° |
C16 | C18 | H5 | H6 | 123.0° | 122.4° |
C18 | C16 | C15 | H7 | 59.4° | 170.3° |
C18 | C16 | C15 | H8 | 175.4° | 63.1° |
C2 | C1 | C | H1 | 120.9° | 122.3° |
C1 | C2 | C14 | C3 | 127.0° | 118.8° |
C1 | C2 | C14 | H12 | 112.9° | 118.8° |
C1 | C2 | C14 | C17 | 64.9° | 70.3° |
C1 | C2 | C3 | H12 | 120.3° | 122.4° |
C2 | C1 | C | O2 | 136.9° | 129.4° |
C2 | C1 | C | O | 47.1° | 50.5° |
C1 | C2 | C3 | O1 | 119.9° | 42.6° |
C1 | C2 | C14 | H9 | 165.3° | 160.0° |
C2 | C1 | C16 | H11 | 154.1° | 160.0° |
C1 | C2 | C3 | N1 | 98.2° | 137.4° |
C | C1 | C2 | C14 | 119.4° | 118.8° |
C | C1 | C2 | C3 | 7.1° | 0.0° |
C1 | C | O2 | O | 175.7° | 179.9° |
C1 | C | O | H10 | 176.0° | 174.9° |
C | C1 | C16 | H11 | 77.0° | 81.2° |
C | C1 | C2 | H12 | 127.7° | 122.4° |
C2 | C14 | C17 | H9 | 129.7° | 129.3° |
C14 | C2 | C3 | H12 | 119.7° | 122.4° |
C2 | C14 | C17 | C18 | 74.4° | 70.3° |
C14 | C2 | C3 | O1 | 0.1° | 72.6° |
C14 | C2 | C1 | H1 | 119.6° | 118.9° |
C2 | C14 | C17 | H3 | 166.6° | 48.5° |
C2 | C14 | C17 | H4 | 44.7° | 170.9° |
C2 | C14 | C15 | H7 | 175.2° | 63.2° |
C2 | C14 | C15 | H8 | 59.6° | 170.3° |
C14 | C2 | C3 | N1 | 141.8° | 107.4° |
C17 | C14 | C2 | C3 | 62.0° | 48.5° |
C14 | C17 | C18 | H3 | 119.1° | 118.8° |
C14 | C17 | C18 | H4 | 119.1° | 118.9° |
C14 | C17 | H3 | H4 | 122.7° | 122.4° |
C14 | C17 | C18 | H5 | 124.1° | 118.8° |
C14 | C17 | C18 | H6 | 113.8° | 118.9° |
C17 | C14 | C15 | H7 | 63.1° | 170.3° |
C17 | C14 | C15 | H8 | 171.7° | 63.2° |
C17 | C14 | C2 | H12 | 177.9° | 170.9° |
C2 | C3 | O1 | N1 | 80.5° | 180.0° |
C3 | C2 | C1 | H1 | 113.9° | 122.3° |
C3 | C2 | C14 | H9 | 67.7° | 81.2° |
C2 | C3 | N1 | C5 | 90.0° | 175.4° |
C2 | C3 | N1 | C6 | 90.0° | 4.3° |
O2 | C | C1 | H1 | 16.0° | 108.3° |
O2 | C | O | H10 | 0.0° | 5.2° |
C18 | C17 | H3 | H4 | 122.8° | 122.3° |
C17 | C18 | H5 | H6 | 123.1° | 122.4° |
C18 | C17 | C14 | H9 | 156.0° | 160.4° |
C17 | C18 | C16 | H11 | 163.4° | 160.4° |
O | C | C1 | H1 | 168.0° | 71.8° |
O1 | C3 | C2 | H12 | 119.8° | 165.0° |
O1 | C3 | N1 | C5 | 90.0° | 4.5° |
O1 | C3 | N1 | C6 | 90.0° | 175.8° |
H1 | C1 | C16 | H11 | 41.6° | 41.1° |
H1 | C1 | C2 | H12 | 6.7° | 0.2° |
H3 | C17 | C18 | H5 | 116.9° | 122.4° |
H3 | C17 | C18 | H6 | 5.2° | 0.1° |
H3 | C17 | C14 | H9 | 36.9° | 80.8° |
H4 | C17 | C18 | H5 | 5.0° | 0.1° |
H4 | C17 | C18 | H6 | 127.1° | 122.2° |
H4 | C17 | C14 | H9 | 85.0° | 41.5° |
H5 | C18 | C16 | H11 | 77.6° | 41.5° |
H6 | C18 | C16 | H11 | 44.5° | 80.8° |
H7 | C15 | C14 | H9 | 61.2° | 62.8° |
H7 | C15 | C16 | H11 | 64.5° | 62.9° |
H8 | C15 | C14 | H9 | 64.0° | 63.6° |
H8 | C15 | C16 | H11 | 60.7° | 63.7° |
H9 | C14 | C2 | H12 | 52.4° | 41.2° |
H12 | C2 | C3 | N1 | 22.1° | 15.0° |
C3 | N1 | C5 | C6 | 90.0° | 179.7° |
C3 | N1 | C6 | C7 | 90.0° | 128.8° |
C3 | N1 | C5 | C8 | 90.0° | 128.8° |
C3 | N1 | C5 | H2 | 90.0° | 111.5° |
C3 | N1 | C5 | H13 | 90.0° | 9.1° |
C3 | N1 | C6 | H14 | 90.0° | 9.1° |
C3 | N1 | C6 | H15 | 90.0° | 111.5° |
C5 | N1 | C6 | C7 | 90.0° | 50.9° |
N1 | C5 | C8 | H2 | 90.0° | 119.7° |
N1 | C5 | C8 | H13 | 90.0° | 119.7° |
N1 | C5 | C8 | N2 | 90.0° | 53.9° |
N1 | C5 | H2 | H13 | 90.0° | 120.4° |
C5 | N1 | C6 | H14 | 90.0° | 170.6° |
C5 | N1 | C6 | H15 | 90.0° | 68.8° |
N1 | C5 | C8 | H18 | 90.0° | 173.8° |
N1 | C5 | C8 | H19 | 90.0° | 66.1° |
N1 | C6 | C7 | H14 | 90.0° | 119.7° |
N1 | C6 | C7 | H15 | 90.0° | 119.7° |
C6 | N1 | C5 | C8 | 90.0° | 50.9° |
N1 | C6 | C7 | N2 | 90.0° | 53.8° |
C6 | N1 | C5 | H2 | 90.0° | 68.8° |
C6 | N1 | C5 | H13 | 90.0° | 170.6° |
N1 | C6 | H14 | H15 | 90.0° | 120.5° |
N1 | C6 | C7 | H16 | 90.0° | 66.2° |
N1 | C6 | C7 | H17 | 90.0° | 173.8° |
C6 | C7 | N2 | H16 | 90.0° | 119.9° |
C6 | C7 | N2 | H17 | 90.0° | 119.9° |
C6 | C7 | N2 | C8 | 90.0° | 63.4° |
C6 | C7 | N2 | C10 | 90.0° | 172.7° |
C7 | C6 | H14 | H15 | 90.0° | 120.5° |
C6 | C7 | H16 | H17 | 90.0° | 120.0° |
C5 | C8 | N2 | C7 | 90.0° | 63.4° |
C5 | C8 | N2 | H18 | 90.0° | 119.9° |
C5 | C8 | N2 | H19 | 90.0° | 120.0° |
C5 | C8 | N2 | C10 | 90.0° | 172.7° |
C8 | C5 | H2 | H13 | 90.0° | 120.5° |
C5 | C8 | H18 | H19 | 90.0° | 120.1° |
C7 | N2 | C8 | C10 | 90.0° | 123.9° |
C7 | N2 | C10 | C11 | 90.0° | 180.0° |
C7 | N2 | C10 | C12 | 90.0° | 0.3° |
N2 | C7 | C6 | H14 | 90.0° | 173.5° |
N2 | C7 | C6 | H15 | 90.0° | 65.9° |
N2 | C7 | H16 | H17 | 90.0° | 120.1° |
C7 | N2 | C8 | H18 | 90.0° | 176.7° |
C7 | N2 | C8 | H19 | 90.0° | 56.6° |
C8 | N2 | C10 | C11 | 90.0° | 56.0° |
C8 | N2 | C10 | C12 | 90.0° | 123.8° |
N2 | C8 | C5 | H2 | 90.0° | 65.8° |
N2 | C8 | C5 | H13 | 90.0° | 173.6° |
C8 | N2 | C7 | H16 | 90.0° | 56.6° |
C8 | N2 | C7 | H17 | 90.0° | 176.7° |
N2 | C8 | H18 | H19 | 90.0° | 120.1° |
N2 | C10 | C11 | C12 | 90.0° | 179.7° |
N2 | C10 | C12 | C13 | 90.0° | 179.9° |
N2 | C10 | C11 | C19 | 90.0° | 180.0° |
C10 | N2 | C7 | H16 | 90.0° | 67.3° |
C10 | N2 | C7 | H17 | 90.0° | 52.8° |
C10 | N2 | C8 | H18 | 90.0° | 52.8° |
C10 | N2 | C8 | H19 | 90.0° | 67.3° |
N2 | C10 | C11 | H20 | 90.0° | 0.1° |
N2 | C10 | C12 | H21 | 90.0° | 0.0° |
C11 | C10 | C12 | C13 | 90.0° | 0.2° |
C10 | C11 | C19 | H20 | 90.0° | 180.0° |
C10 | C11 | C19 | C20 | 90.0° | 0.0° |
C11 | C10 | C12 | H21 | 90.0° | 179.7° |
C10 | C11 | C19 | H23 | 90.0° | 180.0° |
C10 | C12 | C13 | H21 | 90.0° | 179.9° |
C12 | C10 | C11 | C19 | 90.0° | 0.2° |
C10 | C12 | C13 | C20 | 90.0° | 0.0° |
C12 | C10 | C11 | H20 | 90.0° | 179.8° |
C10 | C12 | C13 | H22 | 90.0° | 180.0° |
C12 | C13 | C20 | C19 | 90.0° | 0.3° |
C12 | C13 | C20 | H22 | 90.0° | 180.0° |
C12 | C13 | C20 | F1 | 90.0° | 180.0° |
C11 | C19 | C20 | H23 | 90.0° | 180.0° |
C11 | C19 | C20 | C13 | 90.0° | 0.2° |
C11 | C19 | C20 | F1 | 90.0° | 180.0° |
C19 | C20 | C13 | F1 | 90.0° | 179.7° |
C20 | C19 | C11 | H20 | 90.0° | 180.0° |
C19 | C20 | C13 | H22 | 90.0° | 179.8° |
C20 | C13 | C12 | H21 | 90.0° | 180.0° |
C13 | C20 | C19 | H23 | 90.0° | 179.8° |
F1 | C20 | C13 | H22 | 90.0° | 0.0° |
F1 | C20 | C19 | H23 | 90.0° | 0.0° |
H2 | C5 | C8 | H18 | 90.0° | 54.1° |
H2 | C5 | C8 | H19 | 90.0° | 174.2° |
H13 | C5 | C8 | H18 | 90.0° | 66.5° |
H13 | C5 | C8 | H19 | 90.0° | 53.6° |
H14 | C6 | C7 | H16 | 90.0° | 53.5° |
H14 | C6 | C7 | H17 | 90.0° | 66.5° |
H15 | C6 | C7 | H16 | 90.0° | 174.1° |
H15 | C6 | C7 | H17 | 90.0° | 54.1° |
H20 | C11 | C19 | H23 | 90.0° | 0.0° |
H21 | C12 | C13 | H22 | 90.0° | 0.1° |