BND
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CY1 | O2 | sing | 1.43Å | 1.52Å | |
CY1 | HY11 | sing | 1.09Å | 1.10Å | |
CY1 | HY12 | sing | 1.09Å | 1.10Å | |
CY1 | HY13 | sing | 1.09Å | 1.10Å | |
C1 | O1A | doub | 1.21Å | 1.25Å | |
C1 | O1B | sing | 1.34Å | 1.27Å | |
C1 | C2 | sing | 1.51Å | 1.55Å | |
O1B | HO1B | sing | 0.97Å | 0.95Å | |
C2 | O2 | sing | 1.43Å | 1.40Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | O6 | sing | 1.43Å | 1.45Å | |
C3 | C4 | sing | 1.53Å | 1.56Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C4 | O4 | sing | 1.43Å | 1.41Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.99Å | |
C5 | N5 | sing | 1.46Å | 1.47Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
N5 | C10 | sing | 1.35Å | 1.34Å | |
N5 | HN5 | sing | 0.97Å | 0.99Å | |
C10 | O10 | doub | 1.21Å | 1.25Å | |
C10 | C11 | sing | 1.51Å | 1.51Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H113 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.47Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | O7 | sing | 1.43Å | 1.41Å | |
C7 | C8 | sing | 1.53Å | 1.54Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
O7 | HO7 | sing | 0.97Å | 0.99Å | |
C8 | O8 | sing | 1.43Å | 1.41Å | |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
O8 | HO8 | sing | 0.97Å | 0.99Å | |
C9 | NX6 | sing | 1.47Å | 1.46Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
NX6 | C12 | sing | 1.35Å | 1.33Å | |
NX6 | HE | sing | 0.97Å | 0.99Å | |
C12 | O12 | doub | 1.22Å | 1.22Å | |
C12 | C1G | sing | 1.48Å | 1.50Å | |
C1G | CD1 | doub | 1.40Å | 1.39Å | Aromatic |
C1G | CD2 | sing | 1.40Å | 1.39Å | Aromatic |
CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
CD1 | HD1 | sing | 1.08Å | 1.06Å | |
CE1 | C1Z | doub | 1.38Å | 1.40Å | Aromatic |
CE1 | HE1 | sing | 1.08Å | 1.06Å | |
CD2 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
CD2 | HD2 | sing | 1.08Å | 1.06Å | |
CE2 | C1Z | sing | 1.38Å | 1.39Å | Aromatic |
CE2 | HE2 | sing | 1.08Å | 1.06Å | |
C1Z | H1Z | sing | 1.08Å | 1.06Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | CY1 | HY11 | 109.5° | 109.5° |
O2 | CY1 | HY12 | 109.5° | 109.5° |
O2 | CY1 | HY13 | 109.5° | 109.4° |
CY1 | O2 | C2 | 118.9° | 106.8° |
HY11 | CY1 | HY12 | 109.5° | 109.5° |
HY11 | CY1 | HY13 | 109.4° | 109.5° |
HY12 | CY1 | HY13 | 109.5° | 109.5° |
O1A | C1 | O1B | 123.6° | 120.0° |
O1A | C1 | C2 | 117.1° | 120.0° |
O1B | C1 | C2 | 119.2° | 120.1° |
C1 | O1B | HO1B | 123.7° | 120.0° |
C1 | C2 | O2 | 107.2° | 109.4° |
C1 | C2 | C3 | 113.0° | 109.4° |
C1 | C2 | O6 | 108.6° | 109.4° |
O2 | C2 | C3 | 106.8° | 109.4° |
O2 | C2 | O6 | 110.4° | 109.4° |
C3 | C2 | O6 | 110.8° | 109.8° |
C2 | C3 | C4 | 110.7° | 109.0° |
C2 | C3 | H32 | 109.2° | 109.6° |
C2 | C3 | H31 | 108.7° | 109.6° |
C2 | O6 | C6 | 114.5° | 107.6° |
C4 | C3 | H32 | 109.2° | 109.5° |
C4 | C3 | H31 | 108.7° | 109.5° |
C3 | C4 | O4 | 109.8° | 109.6° |
C3 | C4 | C5 | 114.2° | 108.7° |
C3 | C4 | H4 | 105.3° | 109.6° |
H32 | C3 | H31 | 110.3° | 109.6° |
O4 | C4 | C5 | 107.2° | 109.8° |
O4 | C4 | H4 | 112.5° | 109.6° |
C4 | O4 | HO4 | 109.5° | 106.8° |
C5 | C4 | H4 | 108.0° | 109.6° |
C4 | C5 | N5 | 106.4° | 109.6° |
C4 | C5 | C6 | 108.4° | 109.0° |
C4 | C5 | H5 | 113.4° | 109.5° |
N5 | C5 | C6 | 112.7° | 109.6° |
N5 | C5 | H5 | 109.0° | 109.5° |
C5 | N5 | C10 | 120.0° | 120.0° |
C5 | N5 | HN5 | 120.0° | 120.0° |
C6 | C5 | H5 | 107.1° | 109.5° |
C5 | C6 | O6 | 109.7° | 109.8° |
C5 | C6 | C7 | 116.3° | 109.4° |
C5 | C6 | H6 | 104.4° | 109.3° |
C10 | N5 | HN5 | 120.0° | 120.1° |
N5 | C10 | O10 | 123.7° | 120.1° |
N5 | C10 | C11 | 117.7° | 120.0° |
O10 | C10 | C11 | 118.6° | 119.9° |
C10 | C11 | H111 | 109.5° | 109.5° |
C10 | C11 | H113 | 109.5° | 109.5° |
C10 | C11 | H112 | 109.5° | 109.5° |
H111 | C11 | H113 | 109.5° | 109.5° |
H111 | C11 | H112 | 109.5° | 109.5° |
H113 | C11 | H112 | 109.5° | 109.4° |
O6 | C6 | C7 | 109.1° | 109.4° |
O6 | C6 | H6 | 112.3° | 109.5° |
C7 | C6 | H6 | 105.0° | 109.4° |
C6 | C7 | O7 | 108.6° | 109.5° |
C6 | C7 | C8 | 112.1° | 109.4° |
C6 | C7 | H7 | 107.4° | 109.5° |
O7 | C7 | C8 | 106.7° | 109.5° |
O7 | C7 | H7 | 112.7° | 109.4° |
C7 | O7 | HO7 | 109.5° | 106.9° |
C8 | C7 | H7 | 109.4° | 109.5° |
C7 | C8 | O8 | 112.7° | 109.5° |
C7 | C8 | C9 | 108.5° | 109.5° |
C7 | C8 | H8 | 108.5° | 109.5° |
O8 | C8 | C9 | 111.0° | 109.4° |
O8 | C8 | H8 | 105.9° | 109.5° |
C8 | O8 | HO8 | 109.5° | 106.8° |
C9 | C8 | H8 | 110.3° | 109.5° |
C8 | C9 | NX6 | 111.1° | 109.5° |
C8 | C9 | H92 | 109.1° | 109.5° |
C8 | C9 | H91 | 108.5° | 109.5° |
NX6 | C9 | H92 | 109.1° | 109.4° |
NX6 | C9 | H91 | 108.5° | 109.5° |
C9 | NX6 | C12 | 122.6° | 120.0° |
C9 | NX6 | HE | 118.7° | 120.0° |
H92 | C9 | H91 | 110.6° | 109.4° |
C12 | NX6 | HE | 118.7° | 120.0° |
NX6 | C12 | O12 | 119.8° | 120.0° |
NX6 | C12 | C1G | 124.4° | 120.0° |
O12 | C12 | C1G | 115.7° | 120.0° |
C12 | C1G | CD1 | 121.1° | 120.2° |
C12 | C1G | CD2 | 120.1° | 120.1° |
CD1 | C1G | CD2 | 118.8° | 119.7° |
C1G | CD1 | CE1 | 121.2° | 119.9° |
C1G | CD1 | HD1 | 119.4° | 120.1° |
C1G | CD2 | CE2 | 121.0° | 119.9° |
C1G | CD2 | HD2 | 119.5° | 120.0° |
CE1 | CD1 | HD1 | 119.4° | 120.1° |
CD1 | CE1 | C1Z | 119.6° | 120.2° |
CD1 | CE1 | HE1 | 120.2° | 120.0° |
C1Z | CE1 | HE1 | 120.2° | 119.9° |
CE1 | C1Z | CE2 | 120.3° | 120.3° |
CE1 | C1Z | H1Z | 119.9° | 119.9° |
CE2 | CD2 | HD2 | 119.5° | 120.1° |
CD2 | CE2 | C1Z | 119.2° | 120.1° |
CD2 | CE2 | HE2 | 120.4° | 120.0° |
C1Z | CE2 | HE2 | 120.4° | 119.9° |
CE2 | C1Z | H1Z | 119.8° | 119.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | CY1 | HY11 | HY12 | 120.0° | 120.0° |
O2 | CY1 | HY11 | HY13 | 120.0° | 119.9° |
O2 | CY1 | HY12 | HY13 | 120.0° | 119.9° |
CY1 | O2 | C2 | C1 | 67.1° | 62.8° |
CY1 | O2 | C2 | C3 | 171.5° | 177.4° |
CY1 | O2 | C2 | O6 | 51.0° | 57.0° |
HY11 | CY1 | HY12 | HY13 | 120.0° | 120.1° |
HY11 | CY1 | O2 | C2 | 66.3° | 174.4° |
HY12 | CY1 | O2 | C2 | 53.7° | 54.4° |
HY13 | CY1 | O2 | C2 | 173.7° | 65.6° |
O1A | C1 | O1B | C2 | 178.9° | 180.0° |
O1A | C1 | O1B | HO1B | 180.0° | 0.0° |
O1A | C1 | C2 | O2 | 69.1° | 96.7° |
O1A | C1 | C2 | C3 | 48.3° | 143.5° |
O1A | C1 | C2 | O6 | 171.6° | 23.2° |
O1B | C1 | C2 | O2 | 109.8° | 83.3° |
O1B | C1 | C2 | C3 | 132.8° | 36.5° |
O1B | C1 | C2 | O6 | 9.4° | 156.9° |
C2 | C1 | O1B | HO1B | 1.2° | 180.0° |
C1 | C2 | O2 | C3 | 121.4° | 119.8° |
C1 | C2 | O2 | O6 | 118.1° | 119.8° |
C1 | C2 | C3 | O6 | 122.1° | 120.1° |
C1 | C2 | C3 | C4 | 72.6° | 58.8° |
C1 | C2 | C3 | H32 | 167.2° | 178.6° |
C1 | C2 | C3 | H31 | 46.8° | 61.0° |
C1 | C2 | O6 | C6 | 65.6° | 52.4° |
O2 | C2 | C3 | O6 | 120.3° | 120.1° |
O2 | C2 | C3 | C4 | 169.8° | 178.6° |
O2 | C2 | C3 | H32 | 49.6° | 61.5° |
O2 | C2 | C3 | H31 | 70.8° | 58.8° |
O2 | C2 | O6 | C6 | 177.2° | 172.3° |
C2 | C3 | C4 | H32 | 120.2° | 119.8° |
C2 | C3 | C4 | H31 | 119.4° | 119.9° |
C2 | C3 | H32 | H31 | 119.4° | 120.3° |
C2 | C3 | C4 | O4 | 169.1° | 173.6° |
C2 | C3 | C4 | C5 | 48.7° | 53.7° |
C2 | C3 | C4 | H4 | 69.6° | 66.1° |
C3 | C2 | O6 | C6 | 59.0° | 67.6° |
O6 | C2 | C3 | C4 | 49.5° | 61.2° |
O6 | C2 | C3 | H32 | 70.7° | 58.6° |
O6 | C2 | C3 | H31 | 168.9° | 178.9° |
C2 | O6 | C6 | C5 | 63.1° | 67.6° |
C2 | O6 | C6 | C7 | 168.5° | 172.4° |
C2 | O6 | C6 | H6 | 52.5° | 52.4° |
C4 | C3 | H32 | H31 | 119.4° | 120.2° |
C3 | C4 | O4 | C5 | 124.6° | 119.3° |
C3 | C4 | O4 | H4 | 116.9° | 120.3° |
C3 | C4 | C5 | H4 | 116.7° | 119.7° |
C3 | C4 | O4 | HO4 | 112.0° | 60.0° |
C3 | C4 | C5 | N5 | 173.2° | 173.7° |
C3 | C4 | C5 | C6 | 51.7° | 53.7° |
C3 | C4 | C5 | H5 | 67.0° | 66.1° |
H32 | C3 | C4 | O4 | 48.9° | 53.8° |
H32 | C3 | C4 | C5 | 71.6° | 66.2° |
H32 | C3 | C4 | H4 | 170.2° | 174.1° |
H31 | C3 | C4 | O4 | 71.5° | 66.5° |
H31 | C3 | C4 | C5 | 168.0° | 173.5° |
H31 | C3 | C4 | H4 | 49.8° | 53.8° |
O4 | C4 | C5 | H4 | 121.4° | 120.4° |
O4 | C4 | C5 | N5 | 64.9° | 66.5° |
O4 | C4 | C5 | C6 | 173.6° | 173.5° |
O4 | C4 | C5 | H5 | 54.9° | 53.7° |
C5 | C4 | O4 | HO4 | 123.5° | 179.3° |
C4 | C5 | N5 | C6 | 118.6° | 119.6° |
C4 | C5 | N5 | H5 | 122.6° | 120.2° |
C4 | C5 | C6 | H5 | 122.6° | 119.8° |
C4 | C5 | N5 | C10 | 124.1° | 89.9° |
C4 | C5 | N5 | HN5 | 56.0° | 90.0° |
C4 | C5 | C6 | O6 | 56.4° | 61.2° |
C4 | C5 | C6 | C7 | 179.2° | 178.7° |
C4 | C5 | C6 | H6 | 64.1° | 58.9° |
H4 | C4 | O4 | HO4 | 4.9° | 60.3° |
H4 | C4 | C5 | N5 | 56.5° | 53.9° |
H4 | C4 | C5 | C6 | 65.0° | 66.1° |
H4 | C4 | C5 | H5 | 176.3° | 174.1° |
N5 | C5 | C6 | H5 | 119.9° | 120.2° |
C5 | N5 | C10 | HN5 | 180.0° | 179.9° |
C5 | N5 | C10 | O10 | 1.4° | 0.0° |
C5 | N5 | C10 | C11 | 178.4° | 180.0° |
N5 | C5 | C6 | O6 | 173.9° | 178.8° |
N5 | C5 | C6 | C7 | 61.8° | 58.8° |
N5 | C5 | C6 | H6 | 53.4° | 61.1° |
C6 | C5 | N5 | C10 | 117.3° | 150.4° |
C6 | C5 | N5 | HN5 | 62.7° | 29.7° |
C5 | C6 | O6 | C7 | 128.4° | 120.0° |
C5 | C6 | O6 | H6 | 115.6° | 120.0° |
C5 | C6 | C7 | H6 | 114.8° | 119.8° |
C5 | C6 | C7 | O7 | 59.7° | 60.0° |
C5 | C6 | C7 | C8 | 177.4° | 180.0° |
C5 | C6 | C7 | H7 | 62.5° | 60.0° |
H5 | C5 | N5 | C10 | 1.5° | 30.2° |
H5 | C5 | N5 | HN5 | 178.5° | 149.8° |
H5 | C5 | C6 | O6 | 66.2° | 58.6° |
H5 | C5 | C6 | C7 | 58.1° | 61.5° |
H5 | C5 | C6 | H6 | 173.3° | 178.7° |
N5 | C10 | O10 | C11 | 179.7° | 180.0° |
N5 | C10 | C11 | H111 | 165.0° | 180.0° |
N5 | C10 | C11 | H113 | 45.0° | 60.0° |
N5 | C10 | C11 | H112 | 75.0° | 60.0° |
HN5 | N5 | C10 | O10 | 178.6° | 180.0° |
HN5 | N5 | C10 | C11 | 1.7° | 0.0° |
O10 | C10 | C11 | H111 | 14.7° | 0.0° |
O10 | C10 | C11 | H113 | 134.7° | 120.0° |
O10 | C10 | C11 | H112 | 105.2° | 120.0° |
C10 | C11 | H111 | H113 | 120.0° | 120.0° |
C10 | C11 | H111 | H112 | 120.0° | 120.0° |
C10 | C11 | H113 | H112 | 120.0° | 120.0° |
H111 | C11 | H113 | H112 | 120.0° | 120.0° |
O6 | C6 | C7 | H6 | 120.5° | 120.0° |
O6 | C6 | C7 | O7 | 64.9° | 60.2° |
O6 | C6 | C7 | C8 | 52.7° | 59.7° |
O6 | C6 | C7 | H7 | 172.9° | 179.8° |
C6 | C7 | O7 | C8 | 121.0° | 119.9° |
C6 | C7 | O7 | H7 | 118.9° | 120.0° |
C6 | C7 | C8 | H7 | 119.0° | 120.0° |
C6 | C7 | O7 | HO7 | 98.2° | 60.0° |
C6 | C7 | C8 | O8 | 52.4° | 60.0° |
C6 | C7 | C8 | C9 | 175.7° | 180.0° |
C6 | C7 | C8 | H8 | 64.5° | 60.0° |
H6 | C6 | C7 | O7 | 174.5° | 179.8° |
H6 | C6 | C7 | C8 | 67.8° | 60.2° |
H6 | C6 | C7 | H7 | 52.3° | 59.8° |
O7 | C7 | C8 | H7 | 122.2° | 120.0° |
O7 | C7 | C8 | O8 | 171.2° | 180.0° |
O7 | C7 | C8 | C9 | 65.6° | 60.0° |
O7 | C7 | C8 | H8 | 54.2° | 60.0° |
C8 | C7 | O7 | HO7 | 140.8° | 60.0° |
C7 | C8 | O8 | C9 | 121.9° | 120.0° |
C7 | C8 | O8 | H8 | 118.4° | 120.0° |
C7 | C8 | C9 | H8 | 118.7° | 120.0° |
C7 | C8 | O8 | HO8 | 40.3° | 60.0° |
C7 | C8 | C9 | NX6 | 175.2° | 180.0° |
C7 | C8 | C9 | H92 | 55.0° | 60.0° |
C7 | C8 | C9 | H91 | 65.6° | 60.0° |
H7 | C7 | O7 | HO7 | 20.7° | 180.0° |
H7 | C7 | C8 | O8 | 66.6° | 60.0° |
H7 | C7 | C8 | C9 | 56.7° | 59.9° |
H7 | C7 | C8 | H8 | 176.5° | 180.0° |
O8 | C8 | C9 | H8 | 117.0° | 120.0° |
O8 | C8 | C9 | NX6 | 60.5° | 60.0° |
O8 | C8 | C9 | H92 | 179.3° | 180.0° |
O8 | C8 | C9 | H91 | 58.8° | 60.1° |
C9 | C8 | O8 | HO8 | 81.6° | 60.0° |
C8 | C9 | NX6 | H92 | 120.2° | 120.0° |
C8 | C9 | NX6 | H91 | 119.2° | 120.1° |
C8 | C9 | H92 | H91 | 119.3° | 120.0° |
C8 | C9 | NX6 | C12 | 90.5° | 180.0° |
C8 | C9 | NX6 | HE | 89.5° | 0.0° |
H8 | C8 | O8 | HO8 | 158.8° | 180.0° |
H8 | C8 | C9 | NX6 | 56.6° | 60.0° |
H8 | C8 | C9 | H92 | 63.7° | 60.0° |
H8 | C8 | C9 | H91 | 175.8° | 180.0° |
NX6 | C9 | H92 | H91 | 119.2° | 120.0° |
C9 | NX6 | C12 | HE | 180.0° | 179.9° |
C9 | NX6 | C12 | O12 | 20.4° | 0.0° |
C9 | NX6 | C12 | C1G | 159.3° | 180.0° |
H92 | C9 | NX6 | C12 | 29.7° | 60.0° |
H92 | C9 | NX6 | HE | 150.3° | 120.0° |
H91 | C9 | NX6 | C12 | 150.3° | 60.0° |
H91 | C9 | NX6 | HE | 29.8° | 120.1° |
NX6 | C12 | O12 | C1G | 179.7° | 180.0° |
NX6 | C12 | C1G | CD1 | 10.1° | 180.0° |
NX6 | C12 | C1G | CD2 | 170.4° | 0.2° |
HE | NX6 | C12 | O12 | 159.6° | 179.9° |
HE | NX6 | C12 | C1G | 20.6° | 0.1° |
O12 | C12 | C1G | CD1 | 170.2° | 0.0° |
O12 | C12 | C1G | CD2 | 9.3° | 179.8° |
C12 | C1G | CD1 | CD2 | 179.5° | 179.8° |
C12 | C1G | CD1 | CE1 | 179.5° | 180.0° |
C12 | C1G | CD1 | HD1 | 0.5° | 0.0° |
C12 | C1G | CD2 | CE2 | 179.6° | 179.7° |
C12 | C1G | CD2 | HD2 | 0.4° | 0.2° |
C1G | CD1 | CE1 | HD1 | 180.0° | 180.0° |
C1G | CD1 | CE1 | C1Z | 0.2° | 0.1° |
C1G | CD1 | CE1 | HE1 | 179.8° | 180.0° |
CD1 | C1G | CD2 | CE2 | 0.1° | 0.5° |
CD1 | C1G | CD2 | HD2 | 179.9° | 180.0° |
CD2 | C1G | CD1 | CE1 | 0.0° | 0.2° |
CD2 | C1G | CD1 | HD1 | 179.9° | 179.8° |
C1G | CD2 | CE2 | HD2 | 180.0° | 179.6° |
C1G | CD2 | CE2 | C1Z | 0.1° | 0.5° |
C1G | CD2 | CE2 | HE2 | 180.0° | 179.8° |
CD1 | CE1 | C1Z | HE1 | 180.0° | 179.9° |
CD1 | CE1 | C1Z | CE2 | 0.2° | 0.1° |
CD1 | CE1 | C1Z | H1Z | 179.8° | 180.0° |
HD1 | CD1 | CE1 | C1Z | 179.8° | 179.9° |
HD1 | CD1 | CE1 | HE1 | 0.2° | 0.1° |
CE1 | C1Z | CE2 | CD2 | 0.1° | 0.2° |
CE1 | C1Z | CE2 | H1Z | 180.0° | 179.9° |
CE1 | C1Z | CE2 | HE2 | 179.9° | 179.9° |
HE1 | CE1 | C1Z | CE2 | 179.8° | 180.0° |
HE1 | CE1 | C1Z | H1Z | 0.2° | 0.1° |
CD2 | CE2 | C1Z | HE2 | 180.0° | 179.7° |
CD2 | CE2 | C1Z | H1Z | 179.9° | 179.7° |
HD2 | CD2 | CE2 | C1Z | 179.9° | 180.0° |
HD2 | CD2 | CE2 | HE2 | 0.0° | 0.2° |
HE2 | CE2 | C1Z | H1Z | 0.1° | 0.0° |