EQP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
P1 | C2 | sing | 1.82Å | 1.77Å | |
P1 | O1P | doub | 1.48Å | 1.45Å | |
P1 | O2P | sing | 1.61Å | 1.56Å | |
P1 | O3P | sing | 1.61Å | 1.49Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | O6 | sing | 1.43Å | 1.41Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | N5 | sing | 1.46Å | 1.46Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.51Å | |
C6 | O6 | sing | 1.42Å | 1.45Å | |
C6 | H6 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.53Å | 1.56Å | |
C7 | O7 | sing | 1.43Å | 1.40Å | |
C7 | H7 | sing | 1.09Å | 1.12Å | |
C8 | C9 | sing | 1.53Å | 1.52Å | |
C8 | O8 | sing | 1.43Å | 1.42Å | |
C8 | H8 | sing | 1.09Å | 1.12Å | |
C9 | O9 | sing | 1.43Å | 1.42Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C10 | N5 | sing | 1.35Å | 1.33Å | |
C10 | O10 | doub | 1.21Å | 1.23Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H113 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
N5 | HN5 | sing | 0.97Å | 1.02Å | |
O2P | HOP2 | sing | 0.97Å | 0.95Å | |
O3P | HOP3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
O9 | HO9 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | P1 | O1P | 113.5° | 109.4° |
C2 | P1 | O2P | 104.3° | 109.5° |
C2 | P1 | O3P | 107.7° | 109.5° |
P1 | C2 | C3 | 116.2° | 109.5° |
P1 | C2 | O6 | 109.7° | 109.4° |
P1 | C2 | H2 | 105.1° | 109.4° |
O1P | P1 | O2P | 102.8° | 109.4° |
O1P | P1 | O3P | 112.9° | 109.4° |
O2P | P1 | O3P | 115.4° | 109.5° |
P1 | O2P | HOP2 | 104.3° | 106.8° |
P1 | O3P | HOP3 | 107.7° | 106.7° |
C3 | C2 | O6 | 111.0° | 109.8° |
C3 | C2 | H2 | 103.5° | 109.4° |
C2 | C3 | C4 | 110.8° | 109.0° |
C2 | C3 | H32 | 111.7° | 109.5° |
C2 | C3 | H31 | 111.7° | 109.5° |
O6 | C2 | H2 | 111.0° | 109.3° |
C2 | O6 | C6 | 115.4° | 107.8° |
C4 | C3 | H32 | 111.7° | 109.6° |
C4 | C3 | H31 | 111.7° | 109.5° |
C3 | C4 | C5 | 109.9° | 108.7° |
C3 | C4 | O4 | 110.3° | 109.7° |
C3 | C4 | H4 | 108.7° | 109.6° |
H32 | C3 | H31 | 98.7° | 109.7° |
C5 | C4 | O4 | 109.7° | 109.6° |
C5 | C4 | H4 | 109.4° | 109.6° |
C4 | C5 | C6 | 107.7° | 109.1° |
C4 | C5 | N5 | 106.8° | 109.6° |
C4 | C5 | H5 | 113.8° | 109.5° |
O4 | C4 | H4 | 108.9° | 109.6° |
C4 | O4 | HO4 | 110.3° | 106.8° |
C6 | C5 | N5 | 113.6° | 109.6° |
C6 | C5 | H5 | 107.1° | 109.5° |
C5 | C6 | C7 | 117.0° | 109.5° |
C5 | C6 | O6 | 107.2° | 109.8° |
C5 | C6 | H6 | 105.5° | 109.3° |
N5 | C5 | H5 | 108.0° | 109.5° |
C5 | N5 | C10 | 120.5° | 120.0° |
C5 | N5 | HN5 | 124.1° | 120.0° |
C7 | C6 | O6 | 108.3° | 109.5° |
C7 | C6 | H6 | 104.4° | 109.4° |
C6 | C7 | C8 | 107.9° | 109.5° |
C6 | C7 | O7 | 109.6° | 109.4° |
C6 | C7 | H7 | 111.4° | 109.5° |
O6 | C6 | H6 | 114.7° | 109.4° |
C8 | C7 | O7 | 112.4° | 109.5° |
C8 | C7 | H7 | 108.6° | 109.6° |
C7 | C8 | C9 | 110.0° | 109.5° |
C7 | C8 | O8 | 108.9° | 109.4° |
C7 | C8 | H8 | 109.9° | 109.6° |
O7 | C7 | H7 | 106.9° | 109.5° |
C7 | O7 | HO7 | 109.6° | 106.8° |
C9 | C8 | O8 | 110.5° | 109.5° |
C9 | C8 | H8 | 108.3° | 109.5° |
C8 | C9 | O9 | 109.1° | 109.5° |
C8 | C9 | H92 | 112.3° | 109.5° |
C8 | C9 | H91 | 112.3° | 109.5° |
O8 | C8 | H8 | 109.3° | 109.4° |
C8 | O8 | HO8 | 108.9° | 106.8° |
O9 | C9 | H92 | 112.3° | 109.5° |
O9 | C9 | H91 | 112.4° | 109.4° |
C9 | O9 | HO9 | 109.1° | 106.8° |
H92 | C9 | H91 | 98.1° | 109.4° |
C11 | C10 | N5 | 115.7° | 120.1° |
C11 | C10 | O10 | 121.7° | 120.0° |
C10 | C11 | H111 | 115.7° | 109.6° |
C10 | C11 | H113 | 109.9° | 109.5° |
C10 | C11 | H112 | 109.9° | 109.5° |
N5 | C10 | O10 | 122.4° | 120.0° |
C10 | N5 | HN5 | 115.4° | 120.0° |
H111 | C11 | H113 | 110.0° | 109.4° |
H111 | C11 | H112 | 110.0° | 109.4° |
H113 | C11 | H112 | 100.2° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | P1 | O1P | O2P | 112.1° | 120.0° |
C2 | P1 | O1P | O3P | 122.9° | 120.0° |
C2 | P1 | O2P | O3P | 117.9° | 120.1° |
P1 | C2 | C3 | O6 | 126.3° | 120.1° |
P1 | C2 | C3 | H2 | 114.6° | 119.8° |
P1 | C2 | O6 | H2 | 115.7° | 119.8° |
P1 | C2 | C3 | C4 | 176.6° | 178.7° |
P1 | C2 | C3 | H32 | 51.4° | 58.8° |
P1 | C2 | C3 | H31 | 58.1° | 61.5° |
P1 | C2 | O6 | C6 | 171.6° | 172.3° |
C2 | P1 | O2P | HOP2 | 180.0° | 180.0° |
C2 | P1 | O3P | HOP3 | 179.9° | 60.1° |
O1P | P1 | O2P | O3P | 123.3° | 120.0° |
O1P | P1 | C2 | C3 | 38.0° | 60.0° |
O1P | P1 | C2 | O6 | 164.9° | 60.4° |
O1P | P1 | C2 | H2 | 75.7° | 179.9° |
O1P | P1 | O2P | HOP2 | 61.2° | 60.1° |
O1P | P1 | O3P | HOP3 | 53.8° | 180.0° |
O2P | P1 | C2 | C3 | 73.2° | 180.0° |
O2P | P1 | C2 | O6 | 53.8° | 59.6° |
O2P | P1 | C2 | H2 | 173.1° | 60.2° |
O2P | P1 | O3P | HOP3 | 64.0° | 60.0° |
O3P | P1 | C2 | C3 | 163.7° | 59.9° |
O3P | P1 | C2 | O6 | 69.3° | 179.7° |
O3P | P1 | C2 | H2 | 50.0° | 60.0° |
O3P | P1 | O2P | HOP2 | 62.1° | 59.9° |
C3 | C2 | O6 | H2 | 114.5° | 120.1° |
C2 | C3 | C4 | H32 | 125.3° | 119.8° |
C2 | C3 | C4 | H31 | 125.2° | 119.8° |
C2 | C3 | H32 | H31 | 117.6° | 120.2° |
C2 | C3 | C4 | C5 | 52.0° | 53.7° |
C2 | C3 | C4 | O4 | 173.1° | 173.6° |
C2 | C3 | C4 | H4 | 67.6° | 66.1° |
C3 | C2 | O6 | C6 | 58.6° | 67.5° |
O6 | C2 | C3 | C4 | 50.3° | 61.2° |
O6 | C2 | C3 | H32 | 74.9° | 179.0° |
O6 | C2 | C3 | H31 | 175.6° | 58.7° |
C2 | O6 | C6 | C5 | 64.4° | 67.4° |
C2 | O6 | C6 | C7 | 168.5° | 172.4° |
C2 | O6 | C6 | H6 | 52.4° | 52.5° |
H2 | C2 | C3 | C4 | 68.8° | 58.8° |
H2 | C2 | C3 | H32 | 166.0° | 61.0° |
H2 | C2 | C3 | H31 | 56.5° | 178.7° |
H2 | C2 | O6 | C6 | 56.0° | 52.6° |
C4 | C3 | H32 | H31 | 117.6° | 120.3° |
C3 | C4 | C5 | O4 | 121.4° | 119.9° |
C3 | C4 | C5 | H4 | 119.3° | 119.8° |
C3 | C4 | O4 | H4 | 119.2° | 120.4° |
C3 | C4 | C5 | C6 | 58.0° | 53.6° |
C3 | C4 | C5 | N5 | 179.5° | 173.6° |
C3 | C4 | C5 | H5 | 60.5° | 66.2° |
C3 | C4 | O4 | HO4 | 179.9° | 60.7° |
H32 | C3 | C4 | C5 | 73.2° | 173.5° |
H32 | C3 | C4 | O4 | 47.8° | 66.6° |
H32 | C3 | C4 | H4 | 167.1° | 53.8° |
H31 | C3 | C4 | C5 | 177.3° | 66.1° |
H31 | C3 | C4 | O4 | 61.7° | 53.7° |
H31 | C3 | C4 | H4 | 57.6° | 174.1° |
C5 | C4 | O4 | H4 | 119.7° | 120.3° |
C4 | C5 | C6 | N5 | 118.1° | 120.0° |
C4 | C5 | C6 | H5 | 122.8° | 119.8° |
C4 | C5 | N5 | H5 | 122.8° | 120.2° |
C4 | C5 | C6 | C7 | 176.6° | 178.8° |
C4 | C5 | C6 | O6 | 61.7° | 61.0° |
C4 | C5 | C6 | H6 | 61.0° | 59.0° |
C4 | C5 | N5 | C10 | 149.4° | 90.1° |
C4 | C5 | N5 | HN5 | 30.6° | 89.8° |
C5 | C4 | O4 | HO4 | 58.9° | 179.9° |
O4 | C4 | C5 | C6 | 179.4° | 173.6° |
O4 | C4 | C5 | N5 | 58.2° | 66.4° |
O4 | C4 | C5 | H5 | 60.9° | 53.7° |
H4 | C4 | C5 | C6 | 61.2° | 66.2° |
H4 | C4 | C5 | N5 | 61.2° | 53.8° |
H4 | C4 | C5 | H5 | 179.8° | 174.0° |
H4 | C4 | O4 | HO4 | 60.7° | 59.7° |
C6 | C5 | N5 | H5 | 118.6° | 120.1° |
C5 | C6 | C7 | O6 | 121.1° | 120.5° |
C5 | C6 | C7 | H6 | 116.2° | 119.7° |
C5 | C6 | O6 | H6 | 116.8° | 119.9° |
C5 | C6 | C7 | C8 | 177.7° | 179.6° |
C5 | C6 | C7 | O7 | 55.0° | 60.4° |
C5 | C6 | C7 | H7 | 63.2° | 59.5° |
C6 | C5 | N5 | C10 | 92.0° | 150.2° |
C6 | C5 | N5 | HN5 | 88.0° | 29.9° |
N5 | C5 | C6 | C7 | 58.5° | 58.8° |
N5 | C5 | C6 | O6 | 179.8° | 179.0° |
N5 | C5 | C6 | H6 | 57.1° | 61.0° |
C5 | N5 | C10 | C11 | 178.4° | 180.0° |
C5 | N5 | C10 | HN5 | 180.0° | 179.9° |
C5 | N5 | C10 | O10 | 6.5° | 0.1° |
H5 | C5 | C6 | C7 | 60.6° | 61.4° |
H5 | C5 | C6 | O6 | 61.1° | 58.8° |
H5 | C5 | C6 | H6 | 176.2° | 178.8° |
H5 | C5 | N5 | C10 | 26.6° | 30.1° |
H5 | C5 | N5 | HN5 | 153.4° | 150.0° |
C7 | C6 | O6 | H6 | 116.2° | 119.8° |
C6 | C7 | C8 | O7 | 121.0° | 119.9° |
C6 | C7 | C8 | H7 | 120.9° | 120.1° |
C6 | C7 | O7 | H7 | 120.9° | 120.0° |
C6 | C7 | C8 | C9 | 178.2° | 180.0° |
C6 | C7 | C8 | O8 | 60.6° | 60.0° |
C6 | C7 | C8 | H8 | 59.1° | 59.9° |
C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
O6 | C6 | C7 | C8 | 56.5° | 59.9° |
O6 | C6 | C7 | O7 | 66.2° | 60.0° |
O6 | C6 | C7 | H7 | 175.7° | 180.0° |
H6 | C6 | C7 | C8 | 66.1° | 59.9° |
H6 | C6 | C7 | O7 | 171.2° | 179.9° |
H6 | C6 | C7 | H7 | 53.0° | 60.2° |
C8 | C7 | O7 | H7 | 119.1° | 120.1° |
C7 | C8 | C9 | O8 | 120.2° | 120.0° |
C7 | C8 | C9 | H8 | 120.1° | 120.1° |
C7 | C8 | O8 | H8 | 120.1° | 120.0° |
C7 | C8 | C9 | O9 | 60.9° | 179.9° |
C7 | C8 | C9 | H92 | 173.9° | 60.0° |
C7 | C8 | C9 | H91 | 64.4° | 59.9° |
C8 | C7 | O7 | HO7 | 60.0° | 59.9° |
C7 | C8 | O8 | HO8 | 179.9° | 60.0° |
O7 | C7 | C8 | C9 | 57.2° | 60.1° |
O7 | C7 | C8 | O8 | 178.4° | 179.9° |
O7 | C7 | C8 | H8 | 61.9° | 60.0° |
H7 | C7 | C8 | C9 | 60.9° | 59.9° |
H7 | C7 | C8 | O8 | 60.3° | 60.0° |
H7 | C7 | C8 | H8 | 180.0° | 180.0° |
H7 | C7 | O7 | HO7 | 59.1° | 180.0° |
C9 | C8 | O8 | H8 | 119.0° | 119.9° |
C8 | C9 | O9 | H92 | 125.2° | 120.0° |
C8 | C9 | O9 | H91 | 125.2° | 120.1° |
C8 | C9 | H92 | H91 | 118.3° | 120.0° |
C9 | C8 | O8 | HO8 | 59.2° | 60.0° |
C8 | C9 | O9 | HO9 | 179.9° | 180.0° |
O8 | C8 | C9 | O9 | 59.3° | 60.0° |
O8 | C8 | C9 | H92 | 65.9° | 180.0° |
O8 | C8 | C9 | H91 | 175.4° | 60.1° |
H8 | C8 | C9 | O9 | 179.0° | 60.0° |
H8 | C8 | C9 | H92 | 53.8° | 60.1° |
H8 | C8 | C9 | H91 | 55.7° | 180.0° |
H8 | C8 | O8 | HO8 | 59.9° | 179.9° |
O9 | C9 | H92 | H91 | 118.3° | 119.9° |
H92 | C9 | O9 | HO9 | 54.7° | 59.9° |
H91 | C9 | O9 | HO9 | 54.8° | 60.0° |
C11 | C10 | N5 | O10 | 175.1° | 180.0° |
C10 | C11 | H111 | H113 | 125.3° | 120.0° |
C10 | C11 | H111 | H112 | 125.3° | 120.1° |
C10 | C11 | H113 | H112 | 115.7° | 120.0° |
C11 | C10 | N5 | HN5 | 1.6° | 0.1° |
N5 | C10 | C11 | H111 | 180.0° | 180.0° |
N5 | C10 | C11 | H113 | 54.7° | 60.0° |
N5 | C10 | C11 | H112 | 54.7° | 60.0° |
O10 | C10 | C11 | H111 | 4.8° | 0.0° |
O10 | C10 | C11 | H113 | 130.2° | 120.0° |
O10 | C10 | C11 | H112 | 120.4° | 120.0° |
O10 | C10 | N5 | HN5 | 173.5° | 180.0° |
H111 | C11 | H113 | H112 | 115.8° | 119.9° |