FR7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | sing | 1.35Å | 1.47Å | Aromatic |
C1 | C5 | doub | 1.36Å | 1.34Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.10Å | |
N2 | C3 | sing | 1.36Å | 1.31Å | Aromatic |
N2 | C13 | sing | 1.47Å | 1.46Å | |
C3 | N4 | doub | 1.30Å | 1.33Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
N4 | C5 | sing | 1.36Å | 1.45Å | Aromatic |
C5 | C8 | sing | 1.47Å | 1.51Å | |
C8 | O9 | doub | 1.22Å | 1.17Å | |
C8 | N10 | sing | 1.35Å | 1.31Å | |
N10 | H101 | sing | 0.97Å | 1.02Å | |
N10 | H102 | sing | 0.97Å | 1.02Å | |
C13 | C14 | sing | 1.53Å | 1.59Å | |
C13 | C18 | sing | 1.53Å | 1.57Å | |
C13 | H13 | sing | 1.09Å | 1.12Å | |
C14 | O15 | sing | 1.43Å | 1.46Å | |
C14 | C9 | sing | 1.53Å | 1.55Å | |
C14 | H14 | sing | 1.09Å | 1.12Å | |
O15 | HO | sing | 0.97Å | 0.95Å | |
C18 | C2 | sing | 1.53Å | 1.58Å | |
C18 | H181 | sing | 1.09Å | 1.12Å | |
C18 | H182 | sing | 1.09Å | 1.12Å | |
C2 | C22 | sing | 1.51Å | 1.49Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C22 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
C25 | H25 | sing | 1.08Å | 1.10Å | |
C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.10Å | |
C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.10Å | |
C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
C28 | CL1 | sing | 1.74Å | 1.75Å | |
C29 | CL2 | sing | 1.74Å | 1.70Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C9 | H93 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | C5 | 109.2° | 106.9° |
N2 | C1 | H1 | 129.1° | 126.6° |
C1 | N2 | C3 | 103.4° | 107.7° |
C1 | N2 | C13 | 124.1° | 126.2° |
C5 | C1 | H1 | 121.8° | 126.5° |
C1 | C5 | N4 | 106.1° | 107.5° |
C1 | C5 | C8 | 125.9° | 126.2° |
C3 | N2 | C13 | 128.0° | 126.1° |
N2 | C3 | N4 | 115.0° | 109.0° |
N2 | C3 | H3 | 122.0° | 125.5° |
N2 | C13 | C14 | 109.3° | 109.5° |
N2 | C13 | C18 | 112.6° | 109.5° |
N2 | C13 | H13 | 108.3° | 109.4° |
N4 | C3 | H3 | 123.0° | 125.5° |
C3 | N4 | C5 | 105.9° | 108.8° |
N4 | C5 | C8 | 127.9° | 126.2° |
C5 | C8 | O9 | 112.1° | 120.0° |
C5 | C8 | N10 | 124.5° | 120.0° |
O9 | C8 | N10 | 123.3° | 120.0° |
C8 | N10 | H101 | 124.5° | 120.0° |
C8 | N10 | H102 | 123.3° | 120.0° |
H101 | N10 | H102 | 112.1° | 120.0° |
C14 | C13 | C18 | 112.0° | 109.5° |
C14 | C13 | H13 | 109.0° | 109.5° |
C13 | C14 | O15 | 124.3° | 109.5° |
C13 | C14 | C9 | 115.5° | 109.5° |
C13 | C14 | H14 | 90.4° | 109.5° |
C18 | C13 | H13 | 105.4° | 109.5° |
C13 | C18 | C2 | 119.0° | 109.5° |
C13 | C18 | H181 | 108.8° | 109.5° |
C13 | C18 | H182 | 108.8° | 109.5° |
O15 | C14 | C9 | 97.3° | 109.5° |
O15 | C14 | H14 | 110.8° | 109.4° |
C14 | O15 | HO | 124.3° | 106.8° |
C9 | C14 | H14 | 120.5° | 109.4° |
C14 | C9 | H91 | 110.0° | 109.4° |
C14 | C9 | H92 | 115.5° | 109.5° |
C14 | C9 | H93 | 110.0° | 109.5° |
C2 | C18 | H181 | 108.8° | 109.5° |
C2 | C18 | H182 | 108.8° | 109.5° |
C18 | C2 | C22 | 112.0° | 109.5° |
C18 | C2 | H21 | 111.3° | 109.5° |
C18 | C2 | H22 | 111.3° | 109.5° |
H181 | C18 | H182 | 101.3° | 109.5° |
C22 | C2 | H21 | 111.3° | 109.5° |
C22 | C2 | H22 | 111.3° | 109.5° |
C2 | C22 | C25 | 119.8° | 120.0° |
C2 | C22 | C29 | 123.7° | 120.0° |
H21 | C2 | H22 | 99.1° | 109.5° |
C25 | C22 | C29 | 116.4° | 120.0° |
C22 | C25 | C26 | 122.1° | 120.0° |
C22 | C25 | H25 | 118.2° | 119.9° |
C22 | C29 | C28 | 121.7° | 120.0° |
C22 | C29 | CL2 | 118.7° | 120.0° |
C26 | C25 | H25 | 119.7° | 120.1° |
C25 | C26 | C27 | 120.2° | 120.0° |
C25 | C26 | H26 | 120.4° | 119.9° |
C27 | C26 | H26 | 119.4° | 120.1° |
C26 | C27 | C28 | 116.7° | 120.1° |
C26 | C27 | H27 | 122.2° | 119.9° |
C28 | C27 | H27 | 121.1° | 120.0° |
C27 | C28 | C29 | 122.2° | 120.0° |
C27 | C28 | CL1 | 117.2° | 120.0° |
C29 | C28 | CL1 | 120.5° | 120.0° |
C28 | C29 | CL2 | 119.6° | 120.0° |
H91 | C9 | H92 | 110.0° | 109.5° |
H91 | C9 | H93 | 100.2° | 109.5° |
H92 | C9 | H93 | 110.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | C5 | H1 | 180.0° | 179.5° |
C1 | N2 | C3 | C13 | 156.7° | 179.6° |
C1 | N2 | C3 | N4 | 5.9° | 0.3° |
C1 | N2 | C3 | H3 | 174.1° | 179.8° |
N2 | C1 | C5 | N4 | 4.1° | 0.5° |
N2 | C1 | C5 | C8 | 175.1° | 179.8° |
C1 | N2 | C13 | C14 | 90.2° | 119.6° |
C1 | N2 | C13 | C18 | 34.9° | 120.3° |
C1 | N2 | C13 | H13 | 151.1° | 0.3° |
C5 | C1 | N2 | C3 | 6.1° | 0.5° |
C5 | C1 | N2 | C13 | 164.0° | 179.9° |
C1 | C5 | N4 | C3 | 0.6° | 0.3° |
C1 | C5 | N4 | C8 | 179.2° | 179.7° |
C1 | C5 | C8 | O9 | 19.0° | 0.4° |
C1 | C5 | C8 | N10 | 162.0° | 179.7° |
H1 | C1 | N2 | C3 | 173.9° | 180.0° |
H1 | C1 | N2 | C13 | 16.0° | 0.3° |
H1 | C1 | C5 | N4 | 175.9° | 180.0° |
H1 | C1 | C5 | C8 | 4.9° | 0.3° |
N2 | C3 | N4 | H3 | 180.0° | 179.9° |
N2 | C3 | N4 | C5 | 3.6° | 0.0° |
C3 | N2 | C13 | C14 | 117.5° | 59.9° |
C3 | N2 | C13 | C18 | 117.4° | 60.1° |
C3 | N2 | C13 | H13 | 1.2° | 179.9° |
C13 | N2 | C3 | N4 | 162.6° | 180.0° |
C13 | N2 | C3 | H3 | 17.4° | 0.1° |
N2 | C13 | C14 | C18 | 125.5° | 120.0° |
N2 | C13 | C14 | H13 | 118.2° | 120.0° |
N2 | C13 | C18 | H13 | 117.9° | 119.9° |
N2 | C13 | C14 | O15 | 54.1° | 177.8° |
N2 | C13 | C14 | C9 | 65.7° | 62.2° |
N2 | C13 | C14 | H14 | 169.9° | 57.8° |
N2 | C13 | C18 | C2 | 48.0° | 65.4° |
N2 | C13 | C18 | H181 | 77.2° | 174.7° |
N2 | C13 | C18 | H182 | 173.3° | 54.6° |
C3 | N4 | C5 | C8 | 178.6° | 180.0° |
H3 | C3 | N4 | C5 | 176.4° | 179.9° |
N4 | C5 | C8 | O9 | 161.9° | 180.0° |
N4 | C5 | C8 | N10 | 17.1° | 0.0° |
C5 | C8 | O9 | N10 | 179.0° | 179.9° |
C5 | C8 | N10 | H101 | 180.0° | 0.1° |
C5 | C8 | N10 | H102 | 1.1° | 180.0° |
O9 | C8 | N10 | H101 | 1.1° | 180.0° |
O9 | C8 | N10 | H102 | 180.0° | 0.1° |
C8 | N10 | H101 | H102 | 179.1° | 179.9° |
C14 | C13 | C18 | H13 | 118.4° | 120.0° |
C13 | C14 | O15 | C9 | 127.8° | 120.0° |
C13 | C14 | O15 | H14 | 105.6° | 120.0° |
C13 | C14 | C9 | H14 | 106.9° | 120.0° |
C13 | C14 | O15 | HO | 180.0° | 60.1° |
C14 | C13 | C18 | C2 | 171.7° | 174.6° |
C14 | C13 | C18 | H181 | 46.4° | 54.6° |
C14 | C13 | C18 | H182 | 63.0° | 65.4° |
C13 | C14 | C9 | H91 | 54.7° | 60.0° |
C13 | C14 | C9 | H92 | 180.0° | 60.0° |
C13 | C14 | C9 | H93 | 54.7° | 180.0° |
C18 | C13 | C14 | O15 | 179.6° | 57.7° |
C18 | C13 | C14 | C9 | 59.8° | 177.8° |
C18 | C13 | C14 | H14 | 64.6° | 62.2° |
C13 | C18 | C2 | H181 | 125.3° | 120.0° |
C13 | C18 | C2 | H182 | 125.3° | 120.0° |
C13 | C18 | H181 | H182 | 114.5° | 120.0° |
C13 | C18 | C2 | C22 | 179.3° | 176.2° |
C13 | C18 | C2 | H21 | 55.5° | 56.2° |
C13 | C18 | C2 | H22 | 54.0° | 63.8° |
H13 | C13 | C14 | O15 | 64.1° | 62.3° |
H13 | C13 | C14 | C9 | 176.1° | 57.7° |
H13 | C13 | C14 | H14 | 51.6° | 177.7° |
H13 | C13 | C18 | C2 | 69.9° | 54.6° |
H13 | C13 | C18 | H181 | 164.9° | 65.4° |
H13 | C13 | C18 | H182 | 55.4° | 174.6° |
O15 | C14 | C9 | H14 | 119.4° | 119.9° |
O15 | C14 | C9 | H91 | 171.6° | 60.0° |
O15 | C14 | C9 | H92 | 46.3° | 180.0° |
O15 | C14 | C9 | H93 | 78.9° | 60.0° |
C9 | C14 | O15 | HO | 52.2° | 60.0° |
C14 | C9 | H91 | H92 | 128.4° | 120.0° |
C14 | C9 | H91 | H93 | 115.8° | 120.0° |
C14 | C9 | H92 | H93 | 125.3° | 120.0° |
H14 | C14 | O15 | HO | 74.4° | 179.9° |
H14 | C14 | C9 | H91 | 52.1° | 180.0° |
H14 | C14 | C9 | H92 | 73.1° | 60.0° |
H14 | C14 | C9 | H93 | 161.6° | 60.0° |
C2 | C18 | H181 | H182 | 114.5° | 120.0° |
C18 | C2 | C22 | H21 | 125.2° | 120.0° |
C18 | C2 | C22 | H22 | 125.3° | 120.0° |
C18 | C2 | H21 | H22 | 117.2° | 120.0° |
C18 | C2 | C22 | C25 | 86.1° | 100.0° |
C18 | C2 | C22 | C29 | 89.4° | 80.3° |
H181 | C18 | C2 | C22 | 54.0° | 63.8° |
H181 | C18 | C2 | H21 | 179.3° | 176.2° |
H181 | C18 | C2 | H22 | 71.2° | 56.2° |
H182 | C18 | C2 | C22 | 55.4° | 56.2° |
H182 | C18 | C2 | H21 | 69.8° | 63.8° |
H182 | C18 | C2 | H22 | 179.3° | 176.2° |
C22 | C2 | H21 | H22 | 117.2° | 120.0° |
C2 | C22 | C25 | C29 | 175.8° | 179.7° |
C2 | C22 | C25 | C26 | 167.8° | 180.0° |
C2 | C22 | C25 | H25 | 12.2° | 0.0° |
C2 | C22 | C29 | C28 | 168.9° | 179.7° |
C2 | C22 | C29 | CL2 | 12.9° | 0.2° |
H21 | C2 | C22 | C25 | 39.2° | 20.0° |
H21 | C2 | C22 | C29 | 145.3° | 159.7° |
H22 | C2 | C22 | C25 | 148.6° | 140.0° |
H22 | C2 | C22 | C29 | 35.9° | 39.7° |
C22 | C25 | C26 | H25 | 180.0° | 180.0° |
C22 | C25 | C26 | C27 | 2.3° | 0.0° |
C22 | C25 | C26 | H26 | 177.7° | 180.0° |
C25 | C22 | C29 | C28 | 6.7° | 0.6° |
C25 | C22 | C29 | CL2 | 171.5° | 179.9° |
C29 | C22 | C25 | C26 | 8.0° | 0.3° |
C29 | C22 | C25 | H25 | 172.0° | 179.7° |
C22 | C29 | C28 | C27 | 0.3° | 0.6° |
C22 | C29 | C28 | CL2 | 178.2° | 179.5° |
C22 | C29 | C28 | CL1 | 176.3° | 179.7° |
C25 | C26 | C27 | H26 | 180.0° | 180.0° |
C25 | C26 | C27 | C28 | 4.8° | 0.0° |
C25 | C26 | C27 | H27 | 175.2° | 179.9° |
H25 | C25 | C26 | C27 | 177.7° | 180.0° |
H25 | C25 | C26 | H26 | 2.3° | 0.0° |
C26 | C27 | C28 | H27 | 180.0° | 179.9° |
C26 | C27 | C28 | C29 | 6.2° | 0.3° |
C26 | C27 | C28 | CL1 | 170.6° | 180.0° |
H26 | C26 | C27 | C28 | 175.2° | 180.0° |
H26 | C26 | C27 | H27 | 4.8° | 0.1° |
C27 | C28 | C29 | CL1 | 176.6° | 179.7° |
C27 | C28 | C29 | CL2 | 178.5° | 179.9° |
H27 | C27 | C28 | C29 | 173.8° | 179.8° |
H27 | C27 | C28 | CL1 | 9.5° | 0.1° |
CL1 | C28 | C29 | CL2 | 1.9° | 0.2° |
H91 | C9 | H92 | H93 | 109.5° | 120.0° |