EPE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.47Å | 1.51Å | |
N1 | C6 | sing | 1.47Å | 1.51Å | |
N1 | C9 | sing | 1.47Å | 1.50Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C3 | N4 | sing | 1.47Å | 1.47Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
N4 | C5 | sing | 1.47Å | 1.48Å | |
N4 | C7 | sing | 1.47Å | 1.49Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.53Å | 1.51Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C8 | O8 | sing | 1.43Å | 1.42Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
C9 | C10 | sing | 1.53Å | 1.55Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C10 | S | sing | 1.81Å | 1.80Å | |
C10 | H101 | sing | 1.09Å | 1.11Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
S | O1S | doub | 1.42Å | 1.44Å | |
S | O2S | doub | 1.42Å | 1.47Å | |
S | O3S | sing | 1.52Å | 1.44Å | |
O3S | HOS3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 107.8° | 106.9° |
C2 | N1 | C9 | 111.3° | 106.7° |
N1 | C2 | C3 | 108.1° | 109.7° |
N1 | C2 | H21 | 112.8° | 109.4° |
N1 | C2 | H22 | 112.7° | 109.4° |
C6 | N1 | C9 | 106.4° | 106.7° |
N1 | C6 | C5 | 108.2° | 109.7° |
N1 | C6 | H61 | 112.7° | 109.4° |
N1 | C6 | H62 | 112.7° | 109.5° |
N1 | C9 | C10 | 109.5° | 109.5° |
N1 | C9 | H91 | 112.2° | 109.5° |
N1 | C9 | H92 | 112.2° | 109.5° |
C3 | C2 | H21 | 112.7° | 109.5° |
C3 | C2 | H22 | 112.7° | 109.5° |
C2 | C3 | N4 | 110.9° | 109.7° |
C2 | C3 | H31 | 111.7° | 109.5° |
C2 | C3 | H32 | 111.7° | 109.4° |
H21 | C2 | H22 | 97.7° | 109.4° |
N4 | C3 | H31 | 111.6° | 109.5° |
N4 | C3 | H32 | 111.6° | 109.4° |
C3 | N4 | C5 | 109.2° | 106.9° |
C3 | N4 | C7 | 113.4° | 106.7° |
H31 | C3 | H32 | 98.8° | 109.4° |
C5 | N4 | C7 | 106.4° | 106.7° |
N4 | C5 | C6 | 110.6° | 109.7° |
N4 | C5 | H51 | 111.8° | 109.5° |
N4 | C5 | H52 | 111.8° | 109.4° |
N4 | C7 | C8 | 113.1° | 109.5° |
N4 | C7 | H71 | 110.9° | 109.4° |
N4 | C7 | H72 | 110.9° | 109.5° |
C6 | C5 | H51 | 111.8° | 109.4° |
C6 | C5 | H52 | 111.8° | 109.5° |
C5 | C6 | H61 | 112.7° | 109.4° |
C5 | C6 | H62 | 112.7° | 109.5° |
H51 | C5 | H52 | 98.6° | 109.4° |
H61 | C6 | H62 | 97.7° | 109.4° |
C8 | C7 | H71 | 110.9° | 109.5° |
C8 | C7 | H72 | 110.9° | 109.5° |
C7 | C8 | O8 | 114.2° | 109.5° |
C7 | C8 | H81 | 110.4° | 109.5° |
C7 | C8 | H82 | 110.4° | 109.4° |
H71 | C7 | H72 | 99.4° | 109.5° |
O8 | C8 | H81 | 110.5° | 109.5° |
O8 | C8 | H82 | 110.5° | 109.5° |
C8 | O8 | HO8 | 114.2° | 106.8° |
H81 | C8 | H82 | 99.8° | 109.5° |
C10 | C9 | H91 | 112.2° | 109.4° |
C10 | C9 | H92 | 112.2° | 109.5° |
C9 | C10 | S | 108.8° | 109.6° |
C9 | C10 | H101 | 112.4° | 109.5° |
C9 | C10 | H102 | 112.4° | 109.6° |
H91 | C9 | H92 | 98.2° | 109.5° |
S | C10 | H101 | 112.4° | 109.5° |
S | C10 | H102 | 112.4° | 109.4° |
C10 | S | O1S | 106.1° | 111.7° |
C10 | S | O2S | 106.7° | 111.6° |
C10 | S | O3S | 105.4° | 103.2° |
H101 | C10 | H102 | 98.1° | 109.4° |
O1S | S | O2S | 112.7° | 122.1° |
O1S | S | O3S | 112.4° | 102.9° |
O2S | S | O3S | 112.9° | 102.8° |
S | O3S | HOS3 | 105.4° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C6 | C9 | 119.5° | 113.9° |
N1 | C2 | C3 | H21 | 125.3° | 120.1° |
N1 | C2 | C3 | H22 | 125.2° | 120.0° |
N1 | C2 | H21 | H22 | 118.7° | 119.9° |
N1 | C2 | C3 | N4 | 61.4° | 63.0° |
N1 | C2 | C3 | H31 | 63.8° | 57.2° |
N1 | C2 | C3 | H32 | 173.3° | 177.0° |
C2 | N1 | C6 | C5 | 62.3° | 61.2° |
C2 | N1 | C6 | H61 | 62.9° | 178.8° |
C2 | N1 | C6 | H62 | 172.4° | 58.9° |
C2 | N1 | C9 | C10 | 74.9° | 180.0° |
C2 | N1 | C9 | H91 | 159.8° | 60.0° |
C2 | N1 | C9 | H92 | 50.4° | 60.0° |
C6 | N1 | C2 | C3 | 62.3° | 61.2° |
C6 | N1 | C2 | H21 | 172.4° | 178.7° |
C6 | N1 | C2 | H22 | 63.0° | 58.8° |
N1 | C6 | C5 | N4 | 61.0° | 63.0° |
N1 | C6 | C5 | H61 | 125.3° | 120.0° |
N1 | C6 | C5 | H62 | 125.3° | 120.1° |
N1 | C6 | C5 | H51 | 64.3° | 177.0° |
N1 | C6 | C5 | H52 | 173.8° | 57.1° |
N1 | C6 | H61 | H62 | 118.7° | 119.9° |
C6 | N1 | C9 | C10 | 167.9° | 66.1° |
C6 | N1 | C9 | H91 | 42.6° | 174.0° |
C6 | N1 | C9 | H92 | 66.8° | 54.0° |
C9 | N1 | C2 | C3 | 178.6° | 175.1° |
C9 | N1 | C2 | H21 | 56.2° | 64.8° |
C9 | N1 | C2 | H22 | 53.3° | 55.0° |
C9 | N1 | C6 | C5 | 178.2° | 175.1° |
C9 | N1 | C6 | H61 | 56.5° | 64.9° |
C9 | N1 | C6 | H62 | 53.0° | 55.0° |
N1 | C9 | C10 | H91 | 125.3° | 120.0° |
N1 | C9 | C10 | H92 | 125.3° | 120.1° |
N1 | C9 | H91 | H92 | 118.1° | 120.0° |
N1 | C9 | C10 | S | 172.2° | 180.0° |
N1 | C9 | C10 | H101 | 62.5° | 60.0° |
N1 | C9 | C10 | H102 | 47.0° | 59.9° |
C3 | C2 | H21 | H22 | 118.6° | 119.9° |
C2 | C3 | N4 | H31 | 125.3° | 120.1° |
C2 | C3 | N4 | H32 | 125.3° | 120.0° |
C2 | C3 | H31 | H32 | 117.6° | 119.9° |
C2 | C3 | N4 | C5 | 59.1° | 61.2° |
C2 | C3 | N4 | C7 | 177.5° | 175.1° |
H21 | C2 | C3 | N4 | 173.3° | 177.0° |
H21 | C2 | C3 | H31 | 61.5° | 62.9° |
H21 | C2 | C3 | H32 | 48.1° | 56.9° |
H22 | C2 | C3 | N4 | 63.8° | 57.1° |
H22 | C2 | C3 | H31 | 171.0° | 177.2° |
H22 | C2 | C3 | H32 | 61.4° | 63.0° |
N4 | C3 | H31 | H32 | 117.5° | 119.9° |
C3 | N4 | C5 | C7 | 122.7° | 113.9° |
C3 | N4 | C5 | C6 | 58.8° | 61.2° |
C3 | N4 | C5 | H51 | 66.4° | 178.7° |
C3 | N4 | C5 | H52 | 175.9° | 58.8° |
C3 | N4 | C7 | C8 | 53.7° | 180.0° |
C3 | N4 | C7 | H71 | 179.0° | 60.0° |
C3 | N4 | C7 | H72 | 71.6° | 60.0° |
H31 | C3 | N4 | C5 | 66.2° | 58.9° |
H31 | C3 | N4 | C7 | 52.2° | 55.0° |
H32 | C3 | N4 | C5 | 175.7° | 178.8° |
H32 | C3 | N4 | C7 | 57.3° | 64.9° |
N4 | C5 | C6 | H51 | 125.3° | 120.1° |
N4 | C5 | C6 | H52 | 125.3° | 120.0° |
N4 | C5 | H51 | H52 | 117.7° | 119.9° |
N4 | C5 | C6 | H61 | 64.3° | 177.0° |
N4 | C5 | C6 | H62 | 173.8° | 57.1° |
C5 | N4 | C7 | C8 | 173.7° | 66.0° |
C5 | N4 | C7 | H71 | 61.0° | 54.0° |
C5 | N4 | C7 | H72 | 48.4° | 174.0° |
C7 | N4 | C5 | C6 | 178.5° | 175.1° |
C7 | N4 | C5 | H51 | 56.3° | 64.9° |
C7 | N4 | C5 | H52 | 53.2° | 55.0° |
N4 | C7 | C8 | H71 | 125.3° | 119.9° |
N4 | C7 | C8 | H72 | 125.3° | 120.1° |
N4 | C7 | H71 | H72 | 116.7° | 120.0° |
N4 | C7 | C8 | O8 | 58.7° | 60.0° |
N4 | C7 | C8 | H81 | 176.1° | 60.0° |
N4 | C7 | C8 | H82 | 66.6° | 180.0° |
C6 | C5 | H51 | H52 | 117.7° | 119.9° |
C5 | C6 | H61 | H62 | 118.6° | 119.9° |
H51 | C5 | C6 | H61 | 170.4° | 57.0° |
H51 | C5 | C6 | H62 | 60.9° | 63.0° |
H52 | C5 | C6 | H61 | 60.9° | 62.9° |
H52 | C5 | C6 | H62 | 48.5° | 177.2° |
C8 | C7 | H71 | H72 | 116.8° | 120.0° |
C7 | C8 | O8 | H81 | 125.2° | 120.0° |
C7 | C8 | O8 | H82 | 125.3° | 120.0° |
C7 | C8 | H81 | H82 | 116.3° | 120.0° |
C7 | C8 | O8 | HO8 | 180.0° | 180.0° |
H71 | C7 | C8 | O8 | 66.6° | 180.0° |
H71 | C7 | C8 | H81 | 58.7° | 60.0° |
H71 | C7 | C8 | H82 | 168.2° | 60.0° |
H72 | C7 | C8 | O8 | 176.0° | 60.0° |
H72 | C7 | C8 | H81 | 50.7° | 180.0° |
H72 | C7 | C8 | H82 | 58.7° | 60.0° |
O8 | C8 | H81 | H82 | 116.4° | 120.0° |
H81 | C8 | O8 | HO8 | 54.8° | 60.0° |
H82 | C8 | O8 | HO8 | 54.8° | 60.0° |
C10 | C9 | H91 | H92 | 118.1° | 119.9° |
C9 | C10 | S | H101 | 125.2° | 120.1° |
C9 | C10 | S | H102 | 125.2° | 120.1° |
C9 | C10 | H101 | H102 | 118.4° | 120.0° |
C9 | C10 | S | O1S | 176.1° | 70.2° |
C9 | C10 | S | O2S | 63.5° | 70.2° |
C9 | C10 | S | O3S | 56.8° | 179.9° |
H91 | C9 | C10 | S | 47.0° | 60.0° |
H91 | C9 | C10 | H101 | 172.2° | 180.0° |
H91 | C9 | C10 | H102 | 78.2° | 60.1° |
H92 | C9 | C10 | S | 62.5° | 60.0° |
H92 | C9 | C10 | H101 | 62.7° | 60.1° |
H92 | C9 | C10 | H102 | 172.3° | 180.0° |
S | C10 | H101 | H102 | 118.4° | 119.9° |
C10 | S | O1S | O2S | 116.4° | 135.7° |
C10 | S | O1S | O3S | 114.6° | 110.1° |
C10 | S | O2S | O3S | 115.3° | 110.0° |
C10 | S | O3S | HOS3 | 180.0° | 180.0° |
H101 | C10 | S | O1S | 58.7° | 169.7° |
H101 | C10 | S | O2S | 61.7° | 49.8° |
H101 | C10 | S | O3S | 178.0° | 59.9° |
H102 | C10 | S | O1S | 50.9° | 49.9° |
H102 | C10 | S | O2S | 171.3° | 169.6° |
H102 | C10 | S | O3S | 68.5° | 59.9° |
O1S | S | O2S | O3S | 128.7° | 114.3° |
O1S | S | O3S | HOS3 | 65.0° | 63.7° |
O2S | S | O3S | HOS3 | 63.9° | 63.9° |