FPD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O4 | C11 | doub | 1.21Å | 1.22Å | |
C11 | N2 | sing | 1.36Å | 1.32Å | |
C11 | C10 | sing | 1.52Å | 1.50Å | |
N2 | C5 | sing | 1.46Å | 1.45Å | |
N2 | HN2 | sing | 0.97Å | 1.02Å | |
C5 | C6 | sing | 1.51Å | 1.52Å | |
C5 | C4 | sing | 1.53Å | 1.55Å | |
C5 | O5 | sing | 1.39Å | 1.44Å | |
C6 | O6 | doub | 1.21Å | 1.22Å | |
C6 | N1 | sing | 1.35Å | 1.32Å | |
N1 | C10 | sing | 1.43Å | 1.44Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
C10 | O7 | sing | 1.43Å | 1.43Å | |
C10 | C9 | sing | 1.53Å | 1.55Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
C4 | O3 | sing | 1.43Å | 1.43Å | |
C4 | C1 | sing | 1.53Å | 1.54Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C1 | C3 | sing | 1.53Å | 1.52Å | |
C1 | O2 | sing | 1.43Å | 1.43Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C3 | H33 | sing | 1.09Å | 1.11Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | O1 | sing | 1.43Å | 1.42Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O5 | C7 | sing | 1.40Å | 1.46Å | |
C7 | C8 | sing | 1.53Å | 1.56Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C8 | C9 | sing | 1.56Å | 1.56Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C9 | C12 | sing | 1.53Å | 1.54Å | |
C9 | H9 | sing | 1.09Å | 1.11Å | |
C12 | S1 | sing | 1.81Å | 1.77Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
S1 | C | sing | 1.76Å | 1.69Å | |
C | C54 | doub | 1.39Å | 1.39Å | Aromatic |
C | C50 | sing | 1.39Å | 1.40Å | Aromatic |
C54 | C53 | sing | 1.40Å | 1.39Å | Aromatic |
C54 | H54 | sing | 1.08Å | 1.10Å | |
C53 | C13 | sing | 1.47Å | 1.48Å | |
C53 | C52 | doub | 1.40Å | 1.40Å | Aromatic |
C13 | O8 | doub | 1.21Å | 1.22Å | |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C52 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
C52 | H52 | sing | 1.08Å | 1.10Å | |
C51 | C50 | doub | 1.38Å | 1.40Å | Aromatic |
C51 | H51 | sing | 1.08Å | 1.10Å | |
C50 | H50 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O4 | C11 | N2 | 121.4° | 121.7° |
O4 | C11 | C10 | 121.3° | 121.6° |
N2 | C11 | C10 | 117.0° | 116.7° |
C11 | N2 | C5 | 124.8° | 120.5° |
C11 | N2 | HN2 | 112.4° | 119.7° |
C11 | C10 | N1 | 118.1° | 113.7° |
C11 | C10 | O7 | 112.0° | 105.7° |
C11 | C10 | C9 | 104.0° | 108.8° |
C5 | N2 | HN2 | 122.7° | 119.8° |
N2 | C5 | C6 | 116.9° | 110.7° |
N2 | C5 | C4 | 109.4° | 108.0° |
N2 | C5 | O5 | 101.1° | 113.7° |
C6 | C5 | C4 | 112.7° | 108.0° |
C6 | C5 | O5 | 100.1° | 108.3° |
C5 | C6 | O6 | 121.3° | 121.7° |
C5 | C6 | N1 | 117.5° | 116.9° |
C4 | C5 | O5 | 116.1° | 108.0° |
C5 | C4 | O3 | 110.1° | 109.5° |
C5 | C4 | C1 | 116.2° | 109.5° |
C5 | C4 | H4 | 104.5° | 109.5° |
C5 | O5 | C7 | 114.4° | 117.1° |
O6 | C6 | N1 | 120.9° | 121.4° |
C6 | N1 | C10 | 124.3° | 120.6° |
C6 | N1 | HN1 | 113.1° | 119.4° |
C10 | N1 | HN1 | 122.5° | 119.9° |
N1 | C10 | O7 | 110.4° | 106.0° |
N1 | C10 | C9 | 98.7° | 115.8° |
O7 | C10 | C9 | 112.8° | 105.9° |
C10 | O7 | HO7 | 112.0° | 106.8° |
C10 | C9 | C8 | 112.7° | 109.0° |
C10 | C9 | C12 | 116.0° | 109.5° |
C10 | C9 | H9 | 102.5° | 109.6° |
O3 | C4 | C1 | 110.1° | 109.5° |
O3 | C4 | H4 | 111.3° | 109.4° |
C4 | O3 | HO3 | 110.0° | 106.8° |
C1 | C4 | H4 | 104.4° | 109.4° |
C4 | C1 | C3 | 111.1° | 109.4° |
C4 | C1 | O2 | 111.4° | 109.5° |
C4 | C1 | C2 | 110.2° | 109.5° |
C3 | C1 | O2 | 107.6° | 109.5° |
C3 | C1 | C2 | 108.9° | 109.5° |
C1 | C3 | H31 | 111.6° | 109.5° |
C1 | C3 | H32 | 111.1° | 109.5° |
C1 | C3 | H33 | 111.6° | 109.5° |
O2 | C1 | C2 | 107.6° | 109.5° |
C1 | O2 | HO2 | 111.4° | 106.8° |
C1 | C2 | O1 | 111.1° | 109.5° |
C1 | C2 | H21 | 111.6° | 109.5° |
C1 | C2 | H22 | 111.6° | 109.5° |
H31 | C3 | H32 | 111.6° | 109.4° |
H31 | C3 | H33 | 98.8° | 109.5° |
H32 | C3 | H33 | 111.6° | 109.5° |
O1 | C2 | H21 | 111.6° | 109.4° |
O1 | C2 | H22 | 111.6° | 109.5° |
C2 | O1 | HO1 | 111.1° | 106.8° |
H21 | C2 | H22 | 98.8° | 109.5° |
O5 | C7 | C8 | 117.4° | 109.5° |
O5 | C7 | H71 | 109.4° | 109.8° |
O5 | C7 | H72 | 109.3° | 109.2° |
C8 | C7 | H71 | 109.4° | 109.4° |
C8 | C7 | H72 | 109.4° | 109.4° |
C7 | C8 | C9 | 119.1° | 109.2° |
C7 | C8 | H81 | 108.7° | 109.5° |
C7 | C8 | H82 | 108.7° | 109.6° |
H71 | C7 | H72 | 100.8° | 109.4° |
C9 | C8 | H81 | 108.8° | 109.5° |
C9 | C8 | H82 | 108.8° | 109.5° |
C8 | C9 | C12 | 110.3° | 109.6° |
C8 | C9 | H9 | 109.2° | 109.6° |
H81 | C8 | H82 | 101.3° | 109.6° |
C12 | C9 | H9 | 105.3° | 109.5° |
C9 | C12 | S1 | 111.7° | 109.5° |
C9 | C12 | H121 | 111.4° | 109.5° |
C9 | C12 | H122 | 111.4° | 109.4° |
S1 | C12 | H121 | 111.4° | 109.5° |
S1 | C12 | H122 | 111.4° | 109.5° |
C12 | S1 | C | 100.3° | 100.0° |
H121 | C12 | H122 | 99.0° | 109.5° |
S1 | C | C54 | 120.4° | 120.0° |
S1 | C | C50 | 119.7° | 120.0° |
C54 | C | C50 | 120.0° | 120.0° |
C | C54 | C53 | 120.0° | 119.7° |
C | C54 | H54 | 120.1° | 120.1° |
C | C50 | C51 | 120.1° | 120.3° |
C | C50 | H50 | 119.9° | 119.8° |
C53 | C54 | H54 | 119.9° | 120.1° |
C54 | C53 | C13 | 119.3° | 120.2° |
C54 | C53 | C52 | 120.0° | 119.7° |
C13 | C53 | C52 | 120.7° | 120.1° |
C53 | C13 | O8 | 119.9° | 120.0° |
C53 | C13 | H13 | 129.6° | 120.0° |
C53 | C52 | C51 | 120.2° | 120.0° |
C53 | C52 | H52 | 119.9° | 120.0° |
O8 | C13 | H13 | 110.6° | 120.0° |
C51 | C52 | H52 | 119.9° | 120.0° |
C52 | C51 | C50 | 119.7° | 120.3° |
C52 | C51 | H51 | 120.1° | 119.9° |
C50 | C51 | H51 | 120.2° | 119.8° |
C51 | C50 | H50 | 119.9° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | C11 | N2 | C10 | 174.4° | 179.9° |
O4 | C11 | N2 | C5 | 174.2° | 176.9° |
O4 | C11 | N2 | HN2 | 5.8° | 3.1° |
O4 | C11 | C10 | N1 | 176.7° | 145.8° |
O4 | C11 | C10 | O7 | 46.8° | 29.8° |
O4 | C11 | C10 | C9 | 75.2° | 83.6° |
C11 | N2 | C5 | HN2 | 180.0° | 180.0° |
C11 | N2 | C5 | C6 | 8.8° | 34.3° |
C11 | N2 | C5 | C4 | 138.4° | 152.3° |
C11 | N2 | C5 | O5 | 98.6° | 87.8° |
N2 | C11 | C10 | N1 | 8.8° | 34.2° |
N2 | C11 | C10 | O7 | 138.7° | 150.1° |
N2 | C11 | C10 | C9 | 99.2° | 96.5° |
C10 | C11 | N2 | C5 | 0.3° | 3.1° |
C10 | C11 | N2 | HN2 | 179.7° | 176.9° |
C11 | C10 | N1 | C6 | 9.6° | 25.3° |
C11 | C10 | N1 | O7 | 130.6° | 115.8° |
C11 | C10 | N1 | C9 | 111.0° | 127.1° |
C11 | C10 | N1 | HN1 | 170.4° | 153.2° |
C11 | C10 | O7 | C9 | 116.9° | 115.4° |
C11 | C10 | O7 | HO7 | 180.0° | 60.0° |
C11 | C10 | C9 | C8 | 71.0° | 55.1° |
C11 | C10 | C9 | C12 | 57.5° | 64.8° |
C11 | C10 | C9 | H9 | 171.7° | 175.0° |
N2 | C5 | C6 | C4 | 128.0° | 118.1° |
N2 | C5 | C6 | O5 | 108.0° | 125.2° |
N2 | C5 | C4 | O5 | 113.5° | 123.4° |
N2 | C5 | C6 | O6 | 178.2° | 138.2° |
N2 | C5 | C6 | N1 | 8.1° | 43.3° |
N2 | C5 | C4 | O3 | 25.5° | 17.7° |
N2 | C5 | C4 | C1 | 151.5° | 102.3° |
N2 | C5 | C4 | H4 | 94.1° | 137.7° |
N2 | C5 | O5 | C7 | 36.8° | 82.4° |
HN2 | N2 | C5 | C6 | 171.2° | 145.7° |
HN2 | N2 | C5 | C4 | 41.6° | 27.7° |
HN2 | N2 | C5 | O5 | 81.4° | 92.2° |
C6 | C5 | C4 | O5 | 114.6° | 116.9° |
C5 | C6 | O6 | N1 | 173.5° | 178.5° |
C5 | C6 | N1 | C10 | 0.9° | 13.4° |
C5 | C6 | N1 | HN1 | 179.1° | 168.1° |
C6 | C5 | C4 | O3 | 157.4° | 102.0° |
C6 | C5 | C4 | C1 | 76.6° | 137.9° |
C6 | C5 | C4 | H4 | 37.8° | 18.0° |
C6 | C5 | O5 | C7 | 83.4° | 41.0° |
C4 | C5 | C6 | O6 | 50.2° | 20.1° |
C4 | C5 | C6 | N1 | 136.1° | 161.3° |
C5 | C4 | O3 | C1 | 129.3° | 120.0° |
C5 | C4 | O3 | H4 | 115.3° | 120.0° |
C5 | C4 | C1 | H4 | 114.5° | 120.0° |
C5 | C4 | O3 | HO3 | 180.0° | 67.3° |
C5 | C4 | C1 | C3 | 134.9° | 56.6° |
C5 | C4 | C1 | O2 | 14.9° | 63.4° |
C5 | C4 | C1 | C2 | 104.4° | 176.6° |
C4 | C5 | O5 | C7 | 154.9° | 157.7° |
O5 | C5 | C6 | O6 | 73.8° | 96.6° |
O5 | C5 | C6 | N1 | 99.9° | 81.9° |
O5 | C5 | C4 | O3 | 88.0° | 141.1° |
O5 | C5 | C4 | C1 | 38.0° | 21.1° |
O5 | C5 | C4 | H4 | 152.5° | 98.9° |
C5 | O5 | C7 | C8 | 69.9° | 77.5° |
C5 | O5 | C7 | H71 | 55.3° | 162.3° |
C5 | O5 | C7 | H72 | 164.8° | 42.4° |
O6 | C6 | N1 | C10 | 172.8° | 168.1° |
O6 | C6 | N1 | HN1 | 7.2° | 10.4° |
C6 | N1 | C10 | HN1 | 180.0° | 178.5° |
C6 | N1 | C10 | O7 | 140.2° | 141.0° |
C6 | N1 | C10 | C9 | 101.5° | 101.9° |
N1 | C10 | O7 | C9 | 109.3° | 123.5° |
N1 | C10 | O7 | HO7 | 46.2° | 61.1° |
N1 | C10 | C9 | C8 | 50.9° | 74.5° |
N1 | C10 | C9 | C12 | 179.5° | 165.6° |
N1 | C10 | C9 | H9 | 66.4° | 45.4° |
HN1 | N1 | C10 | O7 | 39.8° | 37.5° |
HN1 | N1 | C10 | C9 | 78.5° | 79.7° |
O7 | C10 | C9 | C8 | 167.4° | 168.3° |
O7 | C10 | C9 | C12 | 64.0° | 48.4° |
O7 | C10 | C9 | H9 | 50.2° | 71.8° |
C9 | C10 | O7 | HO7 | 63.1° | 175.4° |
C10 | C9 | C8 | C7 | 49.4° | 56.9° |
C10 | C9 | C8 | C12 | 131.4° | 119.9° |
C10 | C9 | C8 | H9 | 113.3° | 119.9° |
C10 | C9 | C8 | H81 | 174.7° | 63.0° |
C10 | C9 | C8 | H82 | 75.9° | 176.8° |
C10 | C9 | C12 | H9 | 112.6° | 120.2° |
C10 | C9 | C12 | S1 | 57.5° | 175.0° |
C10 | C9 | C12 | H121 | 67.8° | 65.0° |
C10 | C9 | C12 | H122 | 177.2° | 55.1° |
O3 | C4 | C1 | H4 | 119.6° | 119.9° |
O3 | C4 | C1 | C3 | 8.9° | 63.5° |
O3 | C4 | C1 | O2 | 111.1° | 176.6° |
O3 | C4 | C1 | C2 | 129.7° | 56.5° |
C1 | C4 | O3 | HO3 | 50.7° | 52.8° |
C4 | C1 | C3 | O2 | 122.2° | 120.0° |
C4 | C1 | C3 | C2 | 121.5° | 120.0° |
C4 | C1 | O2 | C2 | 120.8° | 120.0° |
C4 | C1 | C3 | H31 | 54.7° | 174.9° |
C4 | C1 | C3 | H32 | 180.0° | 65.2° |
C4 | C1 | C3 | H33 | 54.7° | 54.8° |
C4 | C1 | O2 | HO2 | 180.0° | 60.0° |
C4 | C1 | C2 | O1 | 55.2° | 180.0° |
C4 | C1 | C2 | H21 | 70.1° | 60.1° |
C4 | C1 | C2 | H22 | 179.6° | 60.0° |
H4 | C4 | O3 | HO3 | 64.7° | 172.7° |
H4 | C4 | C1 | C3 | 110.7° | 176.6° |
H4 | C4 | C1 | O2 | 129.3° | 56.6° |
H4 | C4 | C1 | C2 | 10.1° | 63.4° |
C3 | C1 | O2 | C2 | 117.1° | 120.0° |
C1 | C3 | H31 | H32 | 125.0° | 120.0° |
C1 | C3 | H31 | H33 | 117.5° | 120.1° |
C1 | C3 | H32 | H33 | 125.2° | 120.0° |
C3 | C1 | O2 | HO2 | 58.0° | 180.0° |
C3 | C1 | C2 | O1 | 66.9° | 60.0° |
C3 | C1 | C2 | H21 | 167.8° | 180.0° |
C3 | C1 | C2 | H22 | 58.4° | 60.0° |
O2 | C1 | C3 | H31 | 67.5° | 54.9° |
O2 | C1 | C3 | H32 | 57.8° | 174.8° |
O2 | C1 | C3 | H33 | 177.0° | 65.1° |
O2 | C1 | C2 | O1 | 176.8° | 60.0° |
O2 | C1 | C2 | H21 | 51.5° | 60.0° |
O2 | C1 | C2 | H22 | 58.0° | 180.0° |
C2 | C1 | C3 | H31 | 176.2° | 65.1° |
C2 | C1 | C3 | H32 | 58.5° | 54.8° |
C2 | C1 | C3 | H33 | 66.8° | 174.9° |
C2 | C1 | O2 | HO2 | 59.1° | 60.0° |
C1 | C2 | O1 | H21 | 125.3° | 120.0° |
C1 | C2 | O1 | H22 | 125.2° | 120.0° |
C1 | C2 | H21 | H22 | 117.5° | 120.0° |
C1 | C2 | O1 | HO1 | 180.0° | 180.0° |
H31 | C3 | H32 | H33 | 109.5° | 120.0° |
O1 | C2 | H21 | H22 | 117.5° | 119.9° |
H21 | C2 | O1 | HO1 | 54.7° | 60.0° |
H22 | C2 | O1 | HO1 | 54.8° | 60.0° |
O5 | C7 | C8 | H71 | 125.3° | 120.4° |
O5 | C7 | C8 | H72 | 125.2° | 119.7° |
O5 | C7 | H71 | H72 | 115.1° | 119.8° |
O5 | C7 | C8 | C9 | 93.8° | 109.0° |
O5 | C7 | C8 | H81 | 140.9° | 10.9° |
O5 | C7 | C8 | H82 | 31.4° | 131.1° |
C8 | C7 | H71 | H72 | 115.1° | 119.9° |
C7 | C8 | C9 | H81 | 125.3° | 119.9° |
C7 | C8 | C9 | H82 | 125.3° | 119.9° |
C7 | C8 | H81 | H82 | 114.4° | 120.2° |
C7 | C8 | C9 | C12 | 82.0° | 176.7° |
C7 | C8 | C9 | H9 | 162.7° | 63.1° |
H71 | C7 | C8 | C9 | 31.4° | 130.6° |
H71 | C7 | C8 | H81 | 93.9° | 109.5° |
H71 | C7 | C8 | H82 | 156.7° | 10.7° |
H72 | C7 | C8 | C9 | 140.9° | 10.7° |
H72 | C7 | C8 | H81 | 15.7° | 130.6° |
H72 | C7 | C8 | H82 | 93.8° | 109.2° |
C9 | C8 | H81 | H82 | 114.4° | 120.1° |
C8 | C9 | C12 | H9 | 117.7° | 120.2° |
C8 | C9 | C12 | S1 | 172.8° | 65.4° |
C8 | C9 | C12 | H121 | 61.9° | 54.6° |
C8 | C9 | C12 | H122 | 47.6° | 174.6° |
H81 | C8 | C9 | C12 | 43.2° | 56.8° |
H81 | C8 | C9 | H9 | 72.1° | 177.0° |
H82 | C8 | C9 | C12 | 152.7° | 63.3° |
H82 | C8 | C9 | H9 | 37.4° | 56.9° |
C9 | C12 | S1 | H121 | 125.3° | 120.0° |
C9 | C12 | S1 | H122 | 125.3° | 119.9° |
C9 | C12 | H121 | H122 | 117.3° | 120.0° |
C9 | C12 | S1 | C | 122.5° | 180.0° |
H9 | C9 | C12 | S1 | 55.1° | 54.8° |
H9 | C9 | C12 | H121 | 179.6° | 174.8° |
H9 | C9 | C12 | H122 | 70.2° | 65.2° |
S1 | C12 | H121 | H122 | 117.3° | 120.0° |
C12 | S1 | C | C54 | 43.1° | 179.8° |
C12 | S1 | C | C50 | 137.6° | 0.0° |
H121 | C12 | S1 | C | 112.2° | 60.0° |
H122 | C12 | S1 | C | 2.7° | 60.0° |
S1 | C | C54 | C50 | 179.4° | 179.8° |
S1 | C | C54 | C53 | 179.8° | 179.8° |
S1 | C | C54 | H54 | 0.2° | 0.2° |
S1 | C | C50 | C51 | 179.8° | 180.0° |
S1 | C | C50 | H50 | 0.2° | 0.0° |
C | C54 | C53 | H54 | 180.0° | 179.6° |
C | C54 | C53 | C13 | 179.7° | 179.8° |
C | C54 | C53 | C52 | 0.3° | 0.5° |
C54 | C | C50 | C51 | 0.4° | 0.2° |
C54 | C | C50 | H50 | 179.6° | 179.8° |
C50 | C | C54 | C53 | 0.4° | 0.5° |
C50 | C | C54 | H54 | 179.6° | 180.0° |
C | C50 | C51 | C52 | 0.3° | 0.0° |
C | C50 | C51 | H50 | 180.0° | 180.0° |
C | C50 | C51 | H51 | 179.7° | 179.9° |
C54 | C53 | C13 | C52 | 180.0° | 179.7° |
C54 | C53 | C13 | O8 | 69.7° | 179.8° |
C54 | C53 | C13 | H13 | 110.2° | 0.3° |
C54 | C53 | C52 | C51 | 0.2° | 0.2° |
C54 | C53 | C52 | H52 | 179.8° | 179.8° |
H54 | C54 | C53 | C13 | 0.3° | 0.2° |
H54 | C54 | C53 | C52 | 179.7° | 180.0° |
C53 | C13 | O8 | H13 | 180.0° | 180.0° |
C13 | C53 | C52 | C51 | 179.8° | 180.0° |
C13 | C53 | C52 | H52 | 0.2° | 0.1° |
C52 | C53 | C13 | O8 | 110.2° | 0.0° |
C52 | C53 | C13 | H13 | 69.8° | 180.0° |
C53 | C52 | C51 | H52 | 180.0° | 179.9° |
C53 | C52 | C51 | C50 | 0.2° | 0.0° |
C53 | C52 | C51 | H51 | 179.8° | 179.9° |
C52 | C51 | C50 | H51 | 180.0° | 179.9° |
C52 | C51 | C50 | H50 | 179.7° | 180.0° |
H52 | C52 | C51 | C50 | 179.8° | 179.9° |
H52 | C52 | C51 | H51 | 0.2° | 0.0° |
H51 | C51 | C50 | H50 | 0.4° | 0.1° |