WJM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C | sing | 1.35Å | 1.38Å | |
O | C | doub | 1.21Å | 1.23Å | |
C | C1 | sing | 1.51Å | 1.56Å | |
C1 | N1 | sing | 1.47Å | 1.52Å | |
N1 | C2 | sing | 1.47Å | 1.52Å | |
C2 | C3 | sing | 1.53Å | 1.57Å | |
C3 | N2 | sing | 1.47Å | 1.51Å | |
C4 | N2 | sing | 1.47Å | 1.49Å | |
C5 | C4 | sing | 1.53Å | 1.57Å | |
N1 | C5 | sing | 1.47Å | 1.51Å | |
N2 | C6 | sing | 1.35Å | 1.41Å | |
C6 | O1 | doub | 1.22Å | 1.22Å | |
C7 | C6 | sing | 1.47Å | 1.45Å | |
C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
C8 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
C9 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
C10 | O2 | sing | 1.34Å | 1.39Å | Aromatic |
O2 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H11 | sing | 1.09Å | 1.10Å | |
C5 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H12 | sing | 1.08Å | 1.08Å | |
C10 | H14 | sing | 1.08Å | 1.08Å | |
N | H1 | sing | 0.97Å | 1.00Å | |
N | H | sing | 0.97Å | 1.00Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C | O | 119.9° | 120.0° |
N | C | C1 | 117.4° | 120.0° |
C | N | H1 | 120.0° | 120.0° |
C | N | H | 120.0° | 120.0° |
O | C | C1 | 122.7° | 120.0° |
C | C1 | N1 | 109.7° | 109.5° |
C | C1 | H3 | 109.4° | 109.5° |
C | C1 | H2 | 109.4° | 109.4° |
C1 | N1 | C2 | 112.5° | 110.9° |
C1 | N1 | C5 | 111.0° | 111.0° |
N1 | C1 | H3 | 109.4° | 109.5° |
N1 | C1 | H2 | 109.4° | 109.5° |
N1 | C2 | C3 | 110.1° | 109.3° |
C2 | N1 | C5 | 110.3° | 111.3° |
N1 | C2 | H5 | 109.3° | 109.5° |
N1 | C2 | H4 | 109.3° | 109.5° |
C2 | C3 | N2 | 112.4° | 108.5° |
C3 | C2 | H5 | 109.3° | 109.5° |
C3 | C2 | H4 | 109.3° | 109.5° |
C2 | C3 | H7 | 108.7° | 109.6° |
C2 | C3 | H6 | 108.8° | 109.6° |
C3 | N2 | C4 | 114.4° | 118.2° |
C3 | N2 | C6 | 118.2° | 120.9° |
N2 | C3 | H7 | 108.8° | 109.6° |
N2 | C3 | H6 | 108.7° | 109.7° |
N2 | C4 | C5 | 113.0° | 108.5° |
C4 | N2 | C6 | 118.4° | 120.9° |
N2 | C4 | H9 | 108.6° | 109.7° |
N2 | C4 | H8 | 108.6° | 109.6° |
C4 | C5 | N1 | 108.9° | 109.3° |
C5 | C4 | H9 | 108.6° | 109.6° |
C5 | C4 | H8 | 108.6° | 109.7° |
C4 | C5 | H11 | 109.6° | 109.5° |
C4 | C5 | H10 | 109.6° | 109.5° |
N1 | C5 | H11 | 109.6° | 109.5° |
N1 | C5 | H10 | 109.6° | 109.5° |
N2 | C6 | O1 | 122.0° | 119.9° |
N2 | C6 | C7 | 118.1° | 120.0° |
O1 | C6 | C7 | 120.0° | 120.0° |
C6 | C7 | C8 | 131.5° | 126.0° |
C6 | C7 | O2 | 117.0° | 126.0° |
C7 | C8 | C9 | 106.1° | 106.7° |
C8 | C7 | O2 | 111.5° | 108.1° |
C7 | C8 | H12 | 126.9° | 126.7° |
C8 | C9 | C10 | 105.4° | 107.1° |
C9 | C8 | H12 | 126.9° | 126.6° |
C8 | C9 | H13 | 127.3° | 126.4° |
C9 | C10 | O2 | 110.6° | 108.8° |
C9 | C10 | H14 | 124.7° | 125.6° |
C10 | C9 | H13 | 127.3° | 126.5° |
C10 | O2 | C7 | 106.3° | 109.3° |
O2 | C10 | H14 | 124.7° | 125.6° |
H9 | C4 | H8 | 109.5° | 109.6° |
H11 | C5 | H10 | 109.5° | 109.5° |
H1 | N | H | 120.0° | 119.9° |
H3 | C1 | H2 | 109.5° | 109.5° |
H5 | C2 | H4 | 109.5° | 109.5° |
H7 | C3 | H6 | 109.4° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C | O | C1 | 179.7° | 180.0° |
N | C | C1 | N1 | 175.5° | 180.0° |
C | N | H1 | H | 180.0° | 179.9° |
N | C | C1 | H3 | 64.5° | 60.0° |
N | C | C1 | H2 | 55.4° | 60.0° |
O | C | C1 | N1 | 4.8° | 0.0° |
O | C | N | H1 | 0.0° | 180.0° |
O | C | N | H | 180.0° | 0.1° |
O | C | C1 | H3 | 115.2° | 120.0° |
O | C | C1 | H2 | 124.9° | 120.0° |
C | C1 | N1 | H3 | 120.0° | 120.0° |
C | C1 | N1 | H2 | 120.1° | 120.0° |
C | C1 | N1 | C2 | 154.2° | 170.0° |
C | C1 | N1 | C5 | 81.7° | 65.7° |
C1 | C | N | H1 | 179.7° | 0.0° |
C1 | C | N | H | 0.3° | 180.0° |
C | C1 | H3 | H2 | 119.9° | 120.0° |
C1 | N1 | C2 | C5 | 124.6° | 124.1° |
C1 | N1 | C2 | C3 | 179.8° | 172.7° |
C1 | N1 | C5 | C4 | 169.6° | 172.8° |
C1 | N1 | C5 | H11 | 70.4° | 52.8° |
C1 | N1 | C5 | H10 | 49.7° | 67.3° |
N1 | C1 | H3 | H2 | 119.9° | 120.0° |
C1 | N1 | C2 | H5 | 60.1° | 67.3° |
C1 | N1 | C2 | H4 | 59.7° | 52.8° |
N1 | C2 | C3 | H5 | 120.1° | 120.0° |
N1 | C2 | C3 | H4 | 120.1° | 119.9° |
N1 | C2 | C3 | N2 | 1.9° | 53.9° |
C2 | N1 | C5 | C4 | 64.9° | 63.1° |
C2 | N1 | C5 | H11 | 55.0° | 176.9° |
C2 | N1 | C5 | H10 | 175.2° | 56.8° |
C2 | N1 | C1 | H3 | 85.8° | 50.0° |
C2 | N1 | C1 | H2 | 34.1° | 70.0° |
N1 | C2 | H5 | H4 | 119.7° | 120.1° |
N1 | C2 | C3 | H7 | 118.5° | 173.6° |
N1 | C2 | C3 | H6 | 122.4° | 65.9° |
C2 | C3 | N2 | H7 | 120.5° | 119.7° |
C2 | C3 | N2 | H6 | 120.5° | 119.7° |
C2 | C3 | N2 | C4 | 51.7° | 51.3° |
C3 | C2 | N1 | C5 | 55.6° | 63.2° |
C2 | C3 | N2 | C6 | 161.5° | 128.8° |
C3 | C2 | H5 | H4 | 119.7° | 120.1° |
C2 | C3 | H7 | H6 | 118.7° | 120.5° |
C3 | N2 | C4 | C6 | 146.7° | 179.9° |
C3 | N2 | C4 | C5 | 42.4° | 51.2° |
C3 | N2 | C6 | O1 | 104.7° | 173.0° |
C3 | N2 | C6 | C7 | 75.0° | 7.0° |
C3 | N2 | C4 | H9 | 78.1° | 68.5° |
C3 | N2 | C4 | H8 | 163.0° | 171.1° |
N2 | C3 | C2 | H5 | 122.0° | 66.1° |
N2 | C3 | C2 | H4 | 118.2° | 173.8° |
N2 | C3 | H7 | H6 | 118.6° | 120.5° |
N2 | C4 | C5 | H9 | 120.5° | 119.8° |
N2 | C4 | C5 | H8 | 120.5° | 119.8° |
N2 | C4 | C5 | N1 | 14.7° | 53.8° |
C4 | N2 | C6 | O1 | 109.8° | 7.1° |
C4 | N2 | C6 | C7 | 70.5° | 172.9° |
N2 | C4 | H9 | H8 | 118.4° | 120.4° |
N2 | C4 | C5 | H11 | 105.1° | 173.8° |
N2 | C4 | C5 | H10 | 134.7° | 66.0° |
C4 | N2 | C3 | H7 | 68.7° | 170.9° |
C4 | N2 | C3 | H6 | 172.2° | 68.5° |
C4 | C5 | N1 | H11 | 119.9° | 120.0° |
C4 | C5 | N1 | H10 | 119.9° | 119.9° |
C5 | C4 | N2 | C6 | 170.8° | 128.8° |
C5 | C4 | H9 | H8 | 118.4° | 120.5° |
C4 | C5 | H11 | H10 | 120.3° | 120.1° |
N1 | C5 | C4 | H9 | 135.3° | 65.9° |
N1 | C5 | C4 | H8 | 105.8° | 173.6° |
N1 | C5 | H11 | H10 | 120.3° | 120.0° |
C5 | N1 | C1 | H3 | 38.4° | 174.3° |
C5 | N1 | C1 | H2 | 158.3° | 54.3° |
C5 | N1 | C2 | H5 | 64.5° | 56.8° |
C5 | N1 | C2 | H4 | 175.7° | 176.9° |
N2 | C6 | O1 | C7 | 179.7° | 180.0° |
N2 | C6 | C7 | C8 | 86.3° | 172.5° |
N2 | C6 | C7 | O2 | 95.0° | 7.1° |
C6 | N2 | C4 | H9 | 68.6° | 111.5° |
C6 | N2 | C4 | H8 | 50.3° | 9.0° |
C6 | N2 | C3 | H7 | 78.0° | 9.1° |
C6 | N2 | C3 | H6 | 41.0° | 111.4° |
O1 | C6 | C7 | C8 | 93.4° | 7.4° |
O1 | C6 | C7 | O2 | 85.3° | 173.0° |
C6 | C7 | C8 | O2 | 178.8° | 179.7° |
C6 | C7 | C8 | C9 | 178.2° | 180.0° |
C6 | C7 | O2 | C10 | 178.4° | 179.9° |
C6 | C7 | C8 | H12 | 1.8° | 0.1° |
C7 | C8 | C9 | H12 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.3° | 0.0° |
C8 | C7 | O2 | C10 | 0.5° | 0.4° |
C7 | C8 | C9 | H13 | 179.7° | 179.9° |
C8 | C9 | C10 | H13 | 180.0° | 180.0° |
C8 | C9 | C10 | O2 | 0.0° | 0.2° |
C9 | C8 | C7 | O2 | 0.5° | 0.3° |
C8 | C9 | C10 | H14 | 180.0° | 179.8° |
C9 | C10 | O2 | H14 | 180.0° | 179.6° |
C9 | C10 | O2 | C7 | 0.3° | 0.4° |
C10 | C9 | C8 | H12 | 179.7° | 180.0° |
O2 | C10 | C9 | H13 | 180.0° | 179.8° |
O2 | C7 | C8 | H12 | 179.5° | 179.8° |
C7 | O2 | C10 | H14 | 179.7° | 180.0° |
H9 | C4 | C5 | H11 | 15.4° | 54.0° |
H9 | C4 | C5 | H10 | 104.8° | 174.2° |
H8 | C4 | C5 | H11 | 134.3° | 66.4° |
H8 | C4 | C5 | H10 | 14.1° | 53.7° |
H12 | C8 | C9 | H13 | 0.3° | 0.0° |
H14 | C10 | C9 | H13 | 0.0° | 0.2° |
H5 | C2 | C3 | H7 | 1.6° | 53.6° |
H5 | C2 | C3 | H6 | 117.5° | 174.1° |
H4 | C2 | C3 | H7 | 121.4° | 66.5° |
H4 | C2 | C3 | H6 | 2.3° | 54.0° |