Z3Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.42Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O5 | sing | 1.43Å | 1.41Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C11 | O1 | sing | 1.43Å | 1.44Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C12 | N1A | sing | 1.47Å | 1.50Å | |
C2 | N2 | sing | 1.47Å | 1.46Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C7 | N2 | sing | 1.35Å | 1.41Å | |
C7 | O7 | doub | 1.21Å | 1.26Å | |
C7 | C8 | sing | 1.51Å | 1.45Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8 | H83 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.47Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | O5 | sing | 1.43Å | 1.45Å | |
C6 | O6 | sing | 1.43Å | 1.40Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
N1A | N1B | doub | 1.12Å | 1.57Å | |
N1B | N1C | doub | 1.12Å | 1.61Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 108.8° | 109.5° |
O1 | C1 | O5 | 106.9° | 109.5° |
O1 | C1 | H1 | 110.7° | 109.4° |
C1 | O1 | C11 | 115.6° | 114.1° |
C2 | C1 | O5 | 110.6° | 109.4° |
C2 | C1 | H1 | 109.1° | 109.5° |
C1 | C2 | N2 | 108.2° | 109.5° |
C1 | C2 | H2 | 110.0° | 109.5° |
C1 | C2 | C3 | 110.8° | 109.2° |
O5 | C1 | H1 | 110.8° | 109.5° |
C1 | O5 | C5 | 113.6° | 114.1° |
O1 | C11 | C12 | 107.1° | 109.5° |
O1 | C11 | H111 | 110.1° | 109.4° |
O1 | C11 | H112 | 110.0° | 109.5° |
C12 | C11 | H111 | 110.0° | 109.4° |
C12 | C11 | H112 | 110.1° | 109.5° |
C11 | C12 | H121 | 109.5° | 109.5° |
C11 | C12 | H122 | 109.5° | 109.5° |
C11 | C12 | N1A | 109.6° | 109.4° |
H111 | C11 | H112 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 109.5° |
H121 | C12 | N1A | 109.4° | 109.4° |
H122 | C12 | N1A | 109.4° | 109.5° |
C12 | N1A | N1B | 105.2° | 120.0° |
N2 | C2 | H2 | 110.9° | 109.5° |
N2 | C2 | C3 | 107.1° | 109.5° |
C2 | N2 | C7 | 123.6° | 120.0° |
C2 | N2 | HN2 | 118.2° | 120.0° |
H2 | C2 | C3 | 109.8° | 109.6° |
C2 | C3 | C4 | 112.7° | 109.1° |
C2 | C3 | O3 | 111.0° | 109.5° |
C2 | C3 | H3 | 107.9° | 109.6° |
N2 | C7 | O7 | 125.9° | 120.0° |
N2 | C7 | C8 | 121.1° | 120.0° |
C7 | N2 | HN2 | 118.2° | 120.0° |
O7 | C7 | C8 | 113.0° | 120.0° |
C7 | C8 | H81 | 109.5° | 109.5° |
C7 | C8 | H82 | 109.5° | 109.4° |
C7 | C8 | H83 | 109.5° | 109.5° |
H81 | C8 | H82 | 109.5° | 109.5° |
H81 | C8 | H83 | 109.5° | 109.5° |
H82 | C8 | H83 | 109.5° | 109.5° |
C4 | C3 | O3 | 107.7° | 109.5° |
C4 | C3 | H3 | 108.1° | 109.6° |
C3 | C4 | H4 | 109.2° | 109.6° |
C3 | C4 | C5 | 113.1° | 109.1° |
C3 | C4 | O4 | 107.4° | 109.5° |
O3 | C3 | H3 | 109.3° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.1° |
H4 | C4 | C5 | 109.1° | 109.5° |
H4 | C4 | O4 | 109.9° | 109.6° |
C5 | C4 | O4 | 108.1° | 109.5° |
C4 | C5 | H5 | 108.4° | 109.5° |
C4 | C5 | C6 | 111.7° | 109.5° |
C4 | C5 | O5 | 113.2° | 109.4° |
C4 | O4 | HO4 | 109.5° | 114.0° |
H5 | C5 | C6 | 108.5° | 109.5° |
H5 | C5 | O5 | 109.4° | 109.5° |
C6 | C5 | O5 | 105.5° | 109.5° |
C5 | C6 | O6 | 109.7° | 109.5° |
C5 | C6 | H61 | 109.4° | 109.5° |
C5 | C6 | H62 | 109.4° | 109.5° |
O6 | C6 | H61 | 109.4° | 109.5° |
O6 | C6 | H62 | 109.4° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.5° | 109.4° |
N1A | N1B | N1C | 163.1° | 180.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O5 | 117.1° | 120.0° |
O1 | C1 | C2 | H1 | 120.8° | 120.0° |
O1 | C1 | O5 | H1 | 120.7° | 120.0° |
C1 | O1 | C11 | C12 | 172.4° | 179.9° |
C1 | O1 | C11 | H111 | 68.0° | 60.0° |
C1 | O1 | C11 | H112 | 52.7° | 60.0° |
O1 | C1 | C2 | N2 | 68.9° | 62.5° |
O1 | C1 | C2 | H2 | 52.4° | 57.6° |
O1 | C1 | C2 | C3 | 174.0° | 177.6° |
O1 | C1 | O5 | C5 | 179.7° | 178.8° |
C2 | C1 | O5 | H1 | 121.0° | 120.0° |
C2 | C1 | O1 | C11 | 179.5° | 175.0° |
C1 | C2 | N2 | H2 | 120.7° | 120.1° |
C1 | C2 | N2 | C3 | 119.5° | 119.7° |
C1 | C2 | H2 | C3 | 122.2° | 119.7° |
C1 | C2 | N2 | C7 | 100.6° | 85.0° |
C1 | C2 | C3 | C4 | 47.2° | 57.0° |
C1 | C2 | C3 | O3 | 168.1° | 176.9° |
C1 | C2 | C3 | H3 | 72.1° | 62.9° |
C2 | C1 | O5 | C5 | 62.0° | 61.2° |
C1 | C2 | N2 | HN2 | 79.4° | 95.1° |
O5 | C1 | O1 | C11 | 61.0° | 65.0° |
O5 | C1 | C2 | N2 | 174.0° | 177.5° |
O5 | C1 | C2 | H2 | 64.7° | 62.4° |
O5 | C1 | C2 | C3 | 56.9° | 57.6° |
C1 | O5 | C5 | C4 | 56.2° | 61.1° |
C1 | O5 | C5 | H5 | 64.7° | 58.8° |
C1 | O5 | C5 | C6 | 178.6° | 178.9° |
H1 | C1 | O1 | C11 | 59.7° | 54.9° |
H1 | C1 | C2 | N2 | 51.9° | 57.5° |
H1 | C1 | C2 | H2 | 173.2° | 177.6° |
H1 | C1 | C2 | C3 | 65.2° | 62.4° |
H1 | C1 | O5 | C5 | 59.0° | 58.8° |
O1 | C11 | C12 | H111 | 119.7° | 119.9° |
O1 | C11 | C12 | H112 | 119.6° | 120.0° |
O1 | C11 | H111 | H112 | 121.1° | 120.0° |
O1 | C11 | C12 | H121 | 34.0° | 175.0° |
O1 | C11 | C12 | H122 | 154.0° | 55.0° |
O1 | C11 | C12 | N1A | 86.0° | 65.0° |
C12 | C11 | H111 | H112 | 121.1° | 120.0° |
C11 | C12 | H121 | H122 | 120.0° | 120.1° |
C11 | C12 | H121 | N1A | 120.1° | 119.9° |
C11 | C12 | H122 | N1A | 120.1° | 120.0° |
C11 | C12 | N1A | N1B | 68.8° | 120.0° |
H111 | C11 | C12 | H121 | 85.6° | 55.1° |
H111 | C11 | C12 | H122 | 34.4° | 65.0° |
H111 | C11 | C12 | N1A | 154.4° | 175.0° |
H112 | C11 | C12 | H121 | 153.7° | 64.9° |
H112 | C11 | C12 | H122 | 86.4° | 175.0° |
H112 | C11 | C12 | N1A | 33.6° | 55.0° |
H121 | C12 | H122 | N1A | 119.9° | 120.0° |
H121 | C12 | N1A | N1B | 171.2° | 0.0° |
H122 | C12 | N1A | N1B | 51.2° | 120.0° |
C12 | N1A | N1B | N1C | 177.6° | 2.7° |
N2 | C2 | H2 | C3 | 118.2° | 120.2° |
C2 | N2 | C7 | HN2 | 180.0° | 179.9° |
C2 | N2 | C7 | O7 | 179.8° | 0.0° |
C2 | N2 | C7 | C8 | 0.1° | 180.0° |
N2 | C2 | C3 | C4 | 165.0° | 176.9° |
N2 | C2 | C3 | O3 | 74.1° | 63.3° |
N2 | C2 | C3 | H3 | 45.7° | 56.9° |
H2 | C2 | N2 | C7 | 20.1° | 35.1° |
H2 | C2 | C3 | C4 | 74.4° | 63.0° |
H2 | C2 | C3 | O3 | 46.5° | 56.9° |
H2 | C2 | C3 | H3 | 166.3° | 177.1° |
H2 | C2 | N2 | HN2 | 159.9° | 144.8° |
C3 | C2 | N2 | C7 | 139.9° | 155.3° |
C2 | C3 | C4 | O3 | 122.8° | 119.9° |
C2 | C3 | C4 | H3 | 119.2° | 119.9° |
C2 | C3 | O3 | H3 | 118.9° | 120.2° |
C2 | C3 | C4 | H4 | 79.9° | 62.8° |
C2 | C3 | C4 | C5 | 41.8° | 57.0° |
C2 | C3 | C4 | O4 | 160.9° | 176.9° |
C3 | C2 | N2 | HN2 | 40.1° | 24.6° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
N2 | C7 | O7 | C8 | 179.9° | 180.0° |
N2 | C7 | C8 | H81 | 179.9° | 60.0° |
N2 | C7 | C8 | H82 | 59.9° | 180.0° |
N2 | C7 | C8 | H83 | 60.1° | 60.0° |
O7 | C7 | C8 | H81 | 0.0° | 120.0° |
O7 | C7 | C8 | H82 | 120.0° | 0.0° |
O7 | C7 | C8 | H83 | 120.0° | 120.0° |
O7 | C7 | N2 | HN2 | 0.3° | 179.9° |
C7 | C8 | H81 | H82 | 120.0° | 120.0° |
C7 | C8 | H81 | H83 | 120.0° | 120.0° |
C7 | C8 | H82 | H83 | 120.0° | 120.0° |
C8 | C7 | N2 | HN2 | 179.9° | 0.0° |
H81 | C8 | H82 | H83 | 120.0° | 120.0° |
C4 | C3 | O3 | H3 | 117.3° | 120.2° |
C3 | C4 | H4 | C5 | 124.1° | 119.6° |
C3 | C4 | H4 | O4 | 117.6° | 120.2° |
C3 | C4 | C5 | O4 | 118.8° | 119.9° |
C3 | C4 | C5 | H5 | 76.5° | 62.4° |
C3 | C4 | C5 | C6 | 163.9° | 177.6° |
C3 | C4 | C5 | O5 | 45.0° | 57.6° |
C4 | C3 | O3 | HO3 | 56.2° | 60.4° |
C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
O3 | C3 | C4 | H4 | 42.9° | 57.0° |
O3 | C3 | C4 | C5 | 164.6° | 176.9° |
O3 | C3 | C4 | O4 | 76.3° | 63.2° |
H3 | C3 | C4 | H4 | 160.9° | 177.2° |
H3 | C3 | C4 | C5 | 77.4° | 62.9° |
H3 | C3 | C4 | O4 | 41.7° | 57.0° |
H3 | C3 | O3 | HO3 | 61.1° | 59.8° |
H4 | C4 | C5 | O4 | 119.5° | 120.2° |
H4 | C4 | C5 | H5 | 161.7° | 177.8° |
H4 | C4 | C5 | C6 | 42.2° | 57.7° |
H4 | C4 | C5 | O5 | 76.7° | 62.3° |
H4 | C4 | O4 | HO4 | 61.3° | 59.8° |
C4 | C5 | H5 | C6 | 121.5° | 120.0° |
C4 | C5 | H5 | O5 | 123.8° | 119.9° |
C4 | C5 | C6 | O5 | 123.4° | 119.9° |
C4 | C5 | C6 | O6 | 161.0° | 175.0° |
C4 | C5 | C6 | H61 | 40.9° | 65.0° |
C4 | C5 | C6 | H62 | 79.0° | 55.0° |
C5 | C4 | O4 | HO4 | 57.7° | 60.3° |
O4 | C4 | C5 | H5 | 42.2° | 57.6° |
O4 | C4 | C5 | C6 | 77.3° | 62.5° |
O4 | C4 | C5 | O5 | 163.8° | 177.5° |
H5 | C5 | C6 | O5 | 117.2° | 120.0° |
H5 | C5 | C6 | O6 | 41.6° | 55.0° |
H5 | C5 | C6 | H61 | 78.5° | 175.0° |
H5 | C5 | C6 | H62 | 161.6° | 65.1° |
C5 | C6 | O6 | H61 | 120.0° | 120.0° |
C5 | C6 | O6 | H62 | 120.0° | 120.0° |
C5 | C6 | H61 | H62 | 119.9° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 75.6° | 65.1° |
O5 | C5 | C6 | H61 | 164.3° | 54.9° |
O5 | C5 | C6 | H62 | 44.4° | 174.9° |
O6 | C6 | H61 | H62 | 119.9° | 120.0° |
H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
H62 | C6 | O6 | HO6 | 60.0° | 60.0° |