8PA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1I | C1N | sing | 1.40Å | 1.40Å | Aromatic |
C1I | H1I | sing | 1.08Å | 1.08Å | |
C1G | C1I | doub | 1.38Å | 1.41Å | Aromatic |
C1G | C1H | sing | 1.38Å | 1.41Å | Aromatic |
C1G | H1G | sing | 1.08Å | 1.08Å | |
C1H | N1K | doub | 1.32Å | 1.35Å | Aromatic |
C1H | H1H | sing | 1.08Å | 1.08Å | |
N1K | C1J | sing | 1.32Å | 1.34Å | Aromatic |
C1J | H1J | sing | 1.08Å | 1.08Å | |
C1N | C1J | doub | 1.40Å | 1.40Å | Aromatic |
C1N | C1F | sing | 1.48Å | 1.41Å | |
C1F | H1F | sing | 1.08Å | 1.08Å | |
C1E | C1F | doub | 1.33Å | 1.34Å | |
C1E | C1M | sing | 1.51Å | 1.42Å | |
C1E | H1E | sing | 1.08Å | 1.08Å | |
C1M | C1Q | sing | 1.51Å | 1.52Å | |
O1D | C1M | sing | 1.43Å | 1.39Å | |
C1Q | N3 | doub | 1.29Å | 1.38Å | Aromatic |
C1Q | S1 | sing | 1.71Å | 1.77Å | Aromatic |
S1 | C5 | sing | 1.76Å | 1.75Å | Aromatic |
C5 | C6 | sing | 1.51Å | 1.51Å | |
C6 | C7 | sing | 1.53Å | 1.55Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C7 | O7 | sing | 1.43Å | 1.47Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
O7 | P1A | sing | 1.61Å | 1.55Å | |
P1A | O2A | sing | 1.61Å | 1.52Å | |
O2A | HO2A | sing | 0.97Å | 0.95Å | |
O1A | P1A | doub | 1.48Å | 1.49Å | |
O3A | P1A | sing | 1.61Å | 1.56Å | |
O3A | P1B | sing | 1.61Å | 1.68Å | |
P1B | O3B | sing | 1.61Å | 1.49Å | |
P1B | O1B | sing | 1.61Å | 1.53Å | |
O2B | P1B | doub | 1.48Å | 1.53Å | |
O1B | HO1B | sing | 0.97Å | 0.95Å | |
O3B | HO3B | sing | 0.97Å | 0.95Å | |
C4 | C5 | doub | 1.34Å | 1.39Å | Aromatic |
C4 | C4M | sing | 1.51Å | 1.54Å | |
C4M | H4M | sing | 1.09Å | 1.10Å | |
C4M | H4MA | sing | 1.09Å | 1.10Å | |
C4M | H4MB | sing | 1.09Å | 1.10Å | |
N3 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
C7S | N3 | sing | 1.47Å | 1.47Å | |
C7S | H7S | sing | 1.09Å | 1.10Å | |
C7S | H7SA | sing | 1.09Å | 1.10Å | |
C5S | C7S | sing | 1.51Å | 1.53Å | |
C5S | C6S | sing | 1.38Å | 1.37Å | Aromatic |
C6S | H6S | sing | 1.08Å | 1.08Å | |
N1S | C6S | doub | 1.33Å | 1.36Å | Aromatic |
C2S | N1S | sing | 1.32Å | 1.34Å | Aromatic |
C2M | C2S | sing | 1.51Å | 1.55Å | |
C2M | H2M | sing | 1.09Å | 1.10Å | |
C2M | H2MA | sing | 1.09Å | 1.10Å | |
C2M | H2MB | sing | 1.09Å | 1.10Å | |
N3S | C2S | doub | 1.32Å | 1.33Å | Aromatic |
N3S | C4S | sing | 1.33Å | 1.33Å | Aromatic |
C4S | C5S | doub | 1.40Å | 1.40Å | Aromatic |
N4S | C4S | sing | 1.39Å | 1.31Å | |
N4S | HN4S | sing | 0.97Å | 1.00Å | |
N4S | HN4A | sing | 0.97Å | 1.00Å | |
C1M | H25 | sing | 1.09Å | 1.10Å | |
O1D | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1N | C1I | H1I | 121.9° | 120.8° |
C1N | C1I | C1G | 116.2° | 118.3° |
C1I | C1N | C1J | 121.1° | 118.8° |
C1I | C1N | C1F | 126.2° | 120.6° |
H1I | C1I | C1G | 121.9° | 120.8° |
C1I | C1G | C1H | 120.1° | 119.3° |
C1I | C1G | H1G | 120.0° | 120.4° |
C1H | C1G | H1G | 119.9° | 120.4° |
C1G | C1H | N1K | 121.4° | 121.1° |
C1G | C1H | H1H | 119.3° | 119.4° |
N1K | C1H | H1H | 119.3° | 119.5° |
C1H | N1K | C1J | 119.6° | 121.8° |
N1K | C1J | H1J | 119.3° | 119.7° |
N1K | C1J | C1N | 121.4° | 120.6° |
H1J | C1J | C1N | 119.3° | 119.7° |
C1J | C1N | C1F | 112.5° | 120.6° |
C1N | C1F | H1F | 115.5° | 120.0° |
C1N | C1F | C1E | 129.0° | 120.0° |
H1F | C1F | C1E | 115.5° | 120.0° |
C1F | C1E | C1M | 122.2° | 120.0° |
C1F | C1E | H1E | 118.9° | 120.0° |
C1M | C1E | H1E | 118.9° | 120.0° |
C1E | C1M | C1Q | 127.7° | 109.4° |
C1E | C1M | O1D | 114.0° | 109.4° |
C1E | C1M | H25 | 86.1° | 109.5° |
C1Q | C1M | O1D | 116.4° | 109.5° |
C1M | C1Q | N3 | 128.1° | 124.9° |
C1M | C1Q | S1 | 118.8° | 124.9° |
C1Q | C1M | H25 | 78.1° | 109.5° |
O1D | C1M | H25 | 123.1° | 109.5° |
C1M | O1D | H26 | 109.5° | 114.0° |
N3 | C1Q | S1 | 109.9° | 110.1° |
C1Q | N3 | C4 | 115.2° | 117.1° |
C1Q | N3 | C7S | 124.9° | 121.4° |
C1Q | S1 | C5 | 90.3° | 90.3° |
S1 | C5 | C6 | 119.9° | 126.0° |
S1 | C5 | C4 | 110.7° | 107.9° |
C5 | C6 | C7 | 115.7° | 109.5° |
C5 | C6 | H6 | 107.5° | 109.5° |
C5 | C6 | H6A | 106.1° | 109.5° |
C6 | C5 | C4 | 129.4° | 126.1° |
C7 | C6 | H6 | 107.5° | 109.4° |
C7 | C6 | H6A | 106.0° | 109.5° |
C6 | C7 | O7 | 104.8° | 109.4° |
C6 | C7 | H7 | 111.1° | 109.5° |
C6 | C7 | H7A | 112.1° | 109.5° |
H6 | C6 | H6A | 114.4° | 109.5° |
O7 | C7 | H7 | 111.0° | 109.5° |
O7 | C7 | H7A | 112.1° | 109.4° |
C7 | O7 | P1A | 119.2° | 123.0° |
H7 | C7 | H7A | 105.9° | 109.5° |
O7 | P1A | O2A | 106.0° | 109.4° |
O7 | P1A | O1A | 113.4° | 109.5° |
O7 | P1A | O3A | 105.4° | 109.5° |
P1A | O2A | HO2A | 109.5° | 114.0° |
O2A | P1A | O1A | 117.7° | 109.5° |
O2A | P1A | O3A | 108.8° | 109.5° |
O1A | P1A | O3A | 105.0° | 109.5° |
P1A | O3A | P1B | 131.6° | 134.0° |
O3A | P1B | O3B | 104.5° | 109.5° |
O3A | P1B | O1B | 107.5° | 109.4° |
O3A | P1B | O2B | 104.8° | 109.5° |
O3B | P1B | O1B | 113.5° | 109.5° |
O3B | P1B | O2B | 112.7° | 109.5° |
P1B | O3B | HO3B | 109.5° | 114.0° |
O1B | P1B | O2B | 113.0° | 109.5° |
P1B | O1B | HO1B | 109.5° | 114.0° |
C5 | C4 | C4M | 123.0° | 122.7° |
C5 | C4 | N3 | 114.0° | 114.5° |
C4 | C4M | H4M | 109.5° | 109.5° |
C4 | C4M | H4MA | 109.5° | 109.4° |
C4 | C4M | H4MB | 109.4° | 109.5° |
C4M | C4 | N3 | 123.0° | 122.8° |
H4M | C4M | H4MA | 109.4° | 109.5° |
H4M | C4M | H4MB | 109.4° | 109.5° |
H4MA | C4M | H4MB | 109.5° | 109.5° |
C4 | N3 | C7S | 119.8° | 121.5° |
N3 | C7S | H7S | 107.8° | 109.5° |
N3 | C7S | H7SA | 106.6° | 109.4° |
N3 | C7S | C5S | 114.6° | 109.4° |
H7S | C7S | H7SA | 113.6° | 109.5° |
H7S | C7S | C5S | 107.8° | 109.5° |
H7SA | C7S | C5S | 106.6° | 109.5° |
C7S | C5S | C6S | 116.4° | 120.9° |
C7S | C5S | C4S | 127.2° | 120.8° |
C5S | C6S | H6S | 118.7° | 120.4° |
C5S | C6S | N1S | 122.6° | 119.2° |
C6S | C5S | C4S | 116.2° | 118.3° |
H6S | C6S | N1S | 118.7° | 120.4° |
C6S | N1S | C2S | 117.2° | 121.0° |
N1S | C2S | C2M | 118.2° | 119.1° |
N1S | C2S | N3S | 122.7° | 121.9° |
C2S | C2M | H2M | 109.5° | 109.5° |
C2S | C2M | H2MA | 109.5° | 109.5° |
C2S | C2M | H2MB | 109.5° | 109.5° |
C2M | C2S | N3S | 118.7° | 119.0° |
H2M | C2M | H2MA | 109.5° | 109.5° |
H2M | C2M | H2MB | 109.5° | 109.4° |
H2MA | C2M | H2MB | 109.5° | 109.5° |
C2S | N3S | C4S | 120.4° | 120.7° |
N3S | C4S | C5S | 120.6° | 119.0° |
N3S | C4S | N4S | 117.2° | 120.5° |
C5S | C4S | N4S | 122.2° | 120.5° |
C4S | N4S | HN4S | 109.5° | 120.0° |
C4S | N4S | HN4A | 109.4° | 120.0° |
HN4S | N4S | HN4A | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1N | C1I | H1I | C1G | 180.0° | 179.7° |
C1N | C1I | C1G | C1H | 2.2° | 0.0° |
C1N | C1I | C1G | H1G | 177.8° | 179.9° |
C1I | C1N | C1J | N1K | 1.9° | 0.0° |
C1I | C1N | C1J | H1J | 178.1° | 180.0° |
C1I | C1N | C1J | C1F | 175.6° | 179.7° |
C1I | C1N | C1F | H1F | 134.2° | 0.0° |
C1I | C1N | C1F | C1E | 45.8° | 180.0° |
H1I | C1I | C1G | C1H | 177.8° | 179.8° |
H1I | C1I | C1G | H1G | 2.2° | 0.4° |
H1I | C1I | C1N | C1J | 177.4° | 179.7° |
H1I | C1I | C1N | C1F | 2.4° | 0.0° |
C1I | C1G | C1H | H1G | 180.0° | 179.9° |
C1I | C1G | C1H | N1K | 1.1° | 0.1° |
C1I | C1G | C1H | H1H | 179.0° | 180.0° |
C1G | C1I | C1N | C1J | 2.6° | 0.0° |
C1G | C1I | C1N | C1F | 177.6° | 179.7° |
C1G | C1H | N1K | H1H | 180.0° | 180.0° |
C1G | C1H | N1K | C1J | 0.2° | 0.0° |
H1G | C1G | C1H | N1K | 178.9° | 179.9° |
H1G | C1G | C1H | H1H | 1.1° | 0.1° |
C1H | N1K | C1J | H1J | 179.4° | 180.0° |
C1H | N1K | C1J | C1N | 0.7° | 0.0° |
H1H | C1H | N1K | C1J | 179.8° | 180.0° |
N1K | C1J | H1J | C1N | 180.0° | 180.0° |
N1K | C1J | C1N | C1F | 177.6° | 179.7° |
H1J | C1J | C1N | C1F | 2.5° | 0.3° |
C1J | C1N | C1F | H1F | 41.1° | 179.7° |
C1J | C1N | C1F | C1E | 138.8° | 0.3° |
C1N | C1F | H1F | C1E | 180.0° | 180.0° |
C1N | C1F | C1E | C1M | 177.9° | 174.6° |
C1N | C1F | C1E | H1E | 2.1° | 5.4° |
H1F | C1F | C1E | C1M | 2.1° | 5.4° |
H1F | C1F | C1E | H1E | 177.9° | 174.6° |
C1F | C1E | C1M | H1E | 180.0° | 180.0° |
C1F | C1E | C1M | C1Q | 66.8° | 125.2° |
C1F | C1E | C1M | O1D | 129.6° | 114.8° |
C1F | C1E | C1M | H25 | 4.9° | 5.1° |
C1E | C1M | C1Q | O1D | 163.2° | 119.9° |
C1E | C1M | C1Q | H25 | 75.5° | 120.0° |
C1E | C1M | O1D | H25 | 101.6° | 120.0° |
C1E | C1M | C1Q | N3 | 168.6° | 104.6° |
C1E | C1M | C1Q | S1 | 11.2° | 75.7° |
C1E | C1M | O1D | H26 | 37.2° | 60.0° |
H1E | C1E | C1M | C1Q | 113.1° | 54.9° |
H1E | C1E | C1M | O1D | 50.4° | 65.1° |
H1E | C1E | C1M | H25 | 175.1° | 174.9° |
C1Q | C1M | O1D | H25 | 92.8° | 120.0° |
C1M | C1Q | N3 | S1 | 159.1° | 179.7° |
C1M | C1Q | S1 | C5 | 159.9° | 179.9° |
C1M | C1Q | N3 | C4 | 158.4° | 179.8° |
C1M | C1Q | N3 | C7S | 25.0° | 0.1° |
C1Q | C1M | O1D | H26 | 157.3° | 59.9° |
O1D | C1M | C1Q | N3 | 5.4° | 135.4° |
O1D | C1M | C1Q | S1 | 152.0° | 44.2° |
N3 | C1Q | S1 | C5 | 1.4° | 0.3° |
C1Q | N3 | C4 | C5 | 0.8° | 0.5° |
C1Q | N3 | C4 | C4M | 178.6° | 179.8° |
C1Q | N3 | C4 | C7S | 176.8° | 179.8° |
C1Q | N3 | C7S | H7S | 148.0° | 34.7° |
C1Q | N3 | C7S | H7SA | 25.7° | 154.7° |
C1Q | N3 | C7S | C5S | 92.0° | 85.3° |
N3 | C1Q | C1M | H25 | 115.9° | 15.4° |
C1Q | S1 | C5 | C6 | 177.4° | 180.0° |
C1Q | S1 | C5 | C4 | 1.9° | 0.0° |
S1 | C1Q | N3 | C4 | 0.6° | 0.5° |
S1 | C1Q | N3 | C7S | 175.9° | 179.7° |
S1 | C1Q | C1M | H25 | 86.7° | 164.2° |
S1 | C5 | C6 | C4 | 179.1° | 180.0° |
S1 | C5 | C6 | C7 | 74.9° | 90.0° |
S1 | C5 | C6 | H6 | 45.1° | 29.9° |
S1 | C5 | C6 | H6A | 167.9° | 150.0° |
S1 | C5 | C4 | C4M | 177.5° | 180.0° |
S1 | C5 | C4 | N3 | 1.9° | 0.3° |
C5 | C6 | C7 | H6 | 120.0° | 120.0° |
C5 | C6 | C7 | H6A | 117.2° | 120.0° |
C5 | C6 | H6 | H6A | 117.5° | 120.0° |
C5 | C6 | C7 | O7 | 178.1° | 180.0° |
C5 | C6 | C7 | H7 | 58.1° | 60.1° |
C5 | C6 | C7 | H7A | 60.2° | 60.0° |
C6 | C5 | C4 | C4M | 3.3° | 0.0° |
C6 | C5 | C4 | N3 | 177.2° | 179.7° |
C7 | C6 | H6 | H6A | 117.4° | 120.0° |
C6 | C7 | O7 | H7 | 120.0° | 120.0° |
C6 | C7 | O7 | H7A | 121.8° | 120.0° |
C6 | C7 | H7 | H7A | 121.9° | 120.1° |
C6 | C7 | O7 | P1A | 166.2° | 180.0° |
C7 | C6 | C5 | C4 | 106.0° | 90.0° |
H6 | C6 | C7 | O7 | 61.9° | 60.0° |
H6 | C6 | C7 | H7 | 178.1° | 180.0° |
H6 | C6 | C7 | H7A | 59.9° | 60.0° |
H6 | C6 | C5 | C4 | 134.0° | 150.1° |
H6A | C6 | C7 | O7 | 60.9° | 60.0° |
H6A | C6 | C7 | H7 | 59.1° | 60.0° |
H6A | C6 | C7 | H7A | 177.4° | 179.9° |
H6A | C6 | C5 | C4 | 11.2° | 30.0° |
O7 | C7 | H7 | H7A | 121.9° | 120.0° |
C7 | O7 | P1A | O2A | 162.8° | 65.0° |
C7 | O7 | P1A | O1A | 32.2° | 55.0° |
C7 | O7 | P1A | O3A | 82.0° | 175.0° |
H7 | C7 | O7 | P1A | 73.8° | 60.0° |
H7A | C7 | O7 | P1A | 44.4° | 60.0° |
O7 | P1A | O2A | O1A | 128.0° | 120.0° |
O7 | P1A | O2A | O3A | 112.9° | 120.0° |
O7 | P1A | O2A | HO2A | 24.9° | 60.0° |
O7 | P1A | O1A | O3A | 114.5° | 120.0° |
O7 | P1A | O3A | P1B | 55.5° | 160.0° |
O2A | P1A | O1A | O3A | 121.1° | 120.0° |
O2A | P1A | O3A | P1B | 57.8° | 80.1° |
HO2A | O2A | P1A | O1A | 103.1° | 180.0° |
HO2A | O2A | P1A | O3A | 137.8° | 59.9° |
O1A | P1A | O3A | P1B | 175.4° | 40.0° |
P1A | O3A | P1B | O3B | 159.2° | 75.0° |
P1A | O3A | P1B | O1B | 38.2° | 165.0° |
P1A | O3A | P1B | O2B | 82.2° | 45.0° |
O3A | P1B | O3B | O1B | 116.9° | 119.9° |
O3A | P1B | O3B | O2B | 113.2° | 120.0° |
O3A | P1B | O1B | O2B | 115.1° | 120.0° |
O3A | P1B | O1B | HO1B | 81.5° | 180.0° |
O3A | P1B | O3B | HO3B | 94.1° | 59.9° |
O3B | P1B | O1B | O2B | 129.8° | 120.0° |
O3B | P1B | O1B | HO1B | 163.4° | 60.0° |
O1B | P1B | O3B | HO3B | 22.8° | 60.0° |
O2B | P1B | O1B | HO1B | 33.6° | 60.0° |
O2B | P1B | O3B | HO3B | 152.7° | 180.0° |
C5 | C4 | C4M | N3 | 179.4° | 179.7° |
C5 | C4 | C4M | H4M | 167.2° | 85.3° |
C5 | C4 | C4M | H4MA | 72.8° | 154.8° |
C5 | C4 | C4M | H4MB | 47.2° | 34.8° |
C5 | C4 | N3 | C7S | 177.6° | 179.7° |
C4 | C4M | H4M | H4MA | 120.0° | 119.9° |
C4 | C4M | H4M | H4MB | 120.0° | 120.0° |
C4 | C4M | H4MA | H4MB | 120.0° | 120.0° |
C4M | C4 | N3 | C7S | 1.9° | 0.0° |
H4M | C4M | H4MA | H4MB | 120.0° | 120.0° |
H4M | C4M | C4 | N3 | 13.4° | 94.4° |
H4MA | C4M | C4 | N3 | 106.6° | 25.6° |
H4MB | C4M | C4 | N3 | 133.4° | 145.6° |
C4 | N3 | C7S | H7S | 35.6° | 145.0° |
C4 | N3 | C7S | H7SA | 157.8° | 25.0° |
C4 | N3 | C7S | C5S | 84.4° | 95.0° |
N3 | C7S | H7S | H7SA | 117.9° | 120.0° |
N3 | C7S | H7S | C5S | 124.2° | 120.0° |
N3 | C7S | H7SA | C5S | 122.9° | 119.9° |
N3 | C7S | C5S | C6S | 125.7° | 61.5° |
N3 | C7S | C5S | C4S | 58.5° | 118.3° |
H7S | C7S | H7SA | C5S | 118.6° | 120.1° |
H7S | C7S | C5S | C6S | 5.7° | 178.5° |
H7S | C7S | C5S | C4S | 178.5° | 1.7° |
H7SA | C7S | C5S | C6S | 116.6° | 58.4° |
H7SA | C7S | C5S | C4S | 59.2° | 121.8° |
C7S | C5S | C6S | C4S | 176.3° | 179.8° |
C7S | C5S | C6S | H6S | 3.8° | 0.0° |
C7S | C5S | C6S | N1S | 176.2° | 180.0° |
C7S | C5S | C4S | N3S | 177.3° | 179.7° |
C7S | C5S | C4S | N4S | 1.0° | 0.3° |
C5S | C6S | H6S | N1S | 180.0° | 180.0° |
C5S | C6S | N1S | C2S | 3.8° | 0.0° |
C6S | C5S | C4S | N3S | 1.5° | 0.5° |
C6S | C5S | C4S | N4S | 176.8° | 180.0° |
H6S | C6S | N1S | C2S | 176.3° | 180.0° |
H6S | C6S | C5S | C4S | 179.9° | 179.8° |
C6S | N1S | C2S | C2M | 179.1° | 180.0° |
C6S | N1S | C2S | N3S | 6.2° | 0.0° |
N1S | C6S | C5S | C4S | 0.1° | 0.3° |
N1S | C2S | C2M | N3S | 173.2° | 180.0° |
N1S | C2S | C2M | H2M | 101.5° | 89.9° |
N1S | C2S | C2M | H2MA | 138.5° | 150.0° |
N1S | C2S | C2M | H2MB | 18.5° | 29.9° |
N1S | C2S | N3S | C4S | 4.8° | 0.2° |
C2S | C2M | H2M | H2MA | 120.0° | 120.1° |
C2S | C2M | H2M | H2MB | 120.0° | 119.9° |
C2S | C2M | H2MA | H2MB | 120.0° | 120.0° |
C2M | C2S | N3S | C4S | 177.7° | 179.8° |
H2M | C2M | H2MA | H2MB | 120.0° | 119.9° |
H2M | C2M | C2S | N3S | 71.7° | 90.0° |
H2MA | C2M | C2S | N3S | 48.3° | 30.0° |
H2MB | C2M | C2S | N3S | 168.3° | 150.1° |
C2S | N3S | C4S | C5S | 0.7° | 0.5° |
C2S | N3S | C4S | N4S | 179.1° | 179.9° |
N3S | C4S | C5S | N4S | 178.3° | 179.5° |
N3S | C4S | N4S | HN4S | 99.5° | 9.3° |
N3S | C4S | N4S | HN4A | 20.5° | 170.9° |
C5S | C4S | N4S | HN4S | 82.2° | 171.3° |
C5S | C4S | N4S | HN4A | 157.9° | 8.6° |
C4S | N4S | HN4S | HN4A | 120.0° | 179.9° |
H25 | C1M | O1D | H26 | 64.4° | 180.0° |