RWM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C3 | sing | 1.53Å | 1.54Å | |
O | C | doub | 1.21Å | 1.20Å | |
N | C | sing | 1.34Å | 1.38Å | |
N | C3 | sing | 1.46Å | 1.46Å | |
C | C1 | sing | 1.51Å | 1.50Å | |
C3 | C2 | sing | 1.51Å | 1.57Å | |
C3 | C5 | sing | 1.53Å | 1.56Å | |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C2 | O2 | doub | 1.21Å | 1.21Å | |
C5 | C6 | sing | 1.51Å | 1.46Å | |
C6 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
C6 | C7 | doub | 1.35Å | 1.37Å | Aromatic |
O1 | N1 | sing | 1.21Å | 1.34Å | Aromatic |
C7 | C8 | sing | 1.42Å | 1.45Å | Aromatic |
N1 | C8 | doub | 1.31Å | 1.36Å | Aromatic |
C8 | C9 | sing | 1.48Å | 1.46Å | |
C9 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
N | H9 | sing | 0.97Å | 1.00Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C3 | N | 110.9° | 109.8° |
C4 | C3 | C2 | 110.8° | 109.8° |
C4 | C3 | C5 | 108.5° | 109.8° |
C3 | C4 | H1 | 109.5° | 109.5° |
C3 | C4 | H2 | 109.5° | 109.4° |
C3 | C4 | H3 | 109.5° | 109.4° |
O | C | N | 123.7° | 124.9° |
O | C | C1 | 125.9° | 124.8° |
C | N | C3 | 114.3° | 111.5° |
N | C | C1 | 110.3° | 110.2° |
C | N | H9 | 122.8° | 124.2° |
N | C3 | C2 | 101.9° | 107.5° |
N | C3 | C5 | 112.3° | 109.9° |
C3 | N | H9 | 122.9° | 124.3° |
C | C1 | C2 | 103.8° | 106.1° |
C | C1 | H10 | 110.9° | 110.1° |
C | C1 | H11 | 110.9° | 110.1° |
C2 | C3 | C5 | 112.3° | 110.0° |
C3 | C2 | C1 | 109.2° | 104.7° |
C3 | C2 | O2 | 126.5° | 127.6° |
C3 | C5 | C6 | 113.5° | 109.5° |
C3 | C5 | H4 | 108.4° | 109.4° |
C3 | C5 | H5 | 108.5° | 109.4° |
C1 | C2 | O2 | 124.2° | 127.6° |
C2 | C1 | H10 | 110.9° | 110.2° |
C2 | C1 | H11 | 110.9° | 110.2° |
C5 | C6 | O1 | 118.2° | 126.7° |
C5 | C6 | C7 | 132.0° | 126.7° |
C6 | C5 | H4 | 108.5° | 109.5° |
C6 | C5 | H5 | 108.4° | 109.5° |
O1 | C6 | C7 | 109.7° | 106.6° |
C6 | O1 | N1 | 109.1° | 111.8° |
C6 | C7 | C8 | 104.4° | 103.9° |
C6 | C7 | H6 | 127.8° | 128.0° |
O1 | N1 | C8 | 108.9° | 111.5° |
C7 | C8 | N1 | 107.9° | 106.1° |
C7 | C8 | C9 | 127.0° | 126.9° |
C8 | C7 | H6 | 127.8° | 128.0° |
N1 | C8 | C9 | 125.1° | 127.0° |
C8 | C9 | C14 | 118.9° | 120.1° |
C8 | C9 | C10 | 120.7° | 120.2° |
C14 | C9 | C10 | 120.4° | 119.8° |
C9 | C14 | C13 | 120.1° | 119.8° |
C9 | C14 | H14 | 119.9° | 120.0° |
C9 | C10 | C11 | 119.7° | 119.9° |
C9 | C10 | H7 | 120.2° | 120.0° |
C14 | C13 | C12 | 120.0° | 120.1° |
C14 | C13 | H8 | 120.0° | 119.9° |
C13 | C14 | H14 | 120.0° | 120.1° |
C10 | C11 | C12 | 120.2° | 120.1° |
C11 | C10 | H7 | 120.1° | 120.1° |
C10 | C11 | H12 | 119.9° | 119.9° |
C13 | C12 | C11 | 119.5° | 120.3° |
C12 | C13 | H8 | 120.0° | 119.9° |
C13 | C12 | H13 | 120.2° | 119.9° |
C12 | C11 | H12 | 119.9° | 120.0° |
C11 | C12 | H13 | 120.2° | 119.9° |
H1 | C4 | H2 | 109.5° | 109.5° |
H1 | C4 | H3 | 109.4° | 109.5° |
H2 | C4 | H3 | 109.5° | 109.5° |
H4 | C5 | H5 | 109.5° | 109.5° |
H10 | C1 | H11 | 109.5° | 110.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C3 | N | C | 119.4° | 119.5° |
C4 | C3 | N | C2 | 118.0° | 119.5° |
C4 | C3 | N | C5 | 121.7° | 120.9° |
C4 | C3 | C2 | C5 | 121.5° | 121.0° |
C4 | C3 | C2 | C1 | 123.1° | 119.5° |
C4 | C3 | C2 | O2 | 55.6° | 60.6° |
C4 | C3 | C5 | C6 | 176.0° | 64.3° |
C3 | C4 | H1 | H2 | 120.0° | 120.0° |
C3 | C4 | H1 | H3 | 120.0° | 120.0° |
C3 | C4 | H2 | H3 | 120.0° | 119.9° |
C4 | C3 | C5 | H4 | 63.4° | 55.7° |
C4 | C3 | C5 | H5 | 55.4° | 175.7° |
C4 | C3 | N | H9 | 60.6° | 60.2° |
O | C | N | C1 | 176.9° | 180.0° |
O | C | N | C3 | 174.3° | 180.0° |
O | C | C1 | C2 | 171.2° | 180.0° |
O | C | N | H9 | 5.8° | 0.3° |
O | C | C1 | H10 | 69.7° | 60.9° |
O | C | C1 | H11 | 52.1° | 60.7° |
C | N | C3 | H9 | 180.0° | 179.7° |
C | N | C3 | C2 | 1.4° | 0.0° |
C | N | C3 | C5 | 118.9° | 119.6° |
N | C | C1 | C2 | 5.6° | 0.0° |
N | C | C1 | H10 | 113.4° | 119.2° |
N | C | C1 | H11 | 124.7° | 119.2° |
C3 | N | C | C1 | 2.7° | 0.0° |
N | C3 | C2 | C5 | 120.4° | 119.6° |
N | C3 | C2 | C1 | 5.0° | 0.0° |
N | C3 | C2 | O2 | 173.6° | 179.9° |
N | C3 | C5 | C6 | 53.0° | 56.6° |
N | C3 | C4 | H1 | 180.0° | 60.7° |
N | C3 | C4 | H2 | 60.0° | 179.3° |
N | C3 | C4 | H3 | 60.0° | 59.3° |
N | C3 | C5 | H4 | 173.6° | 176.6° |
N | C3 | C5 | H5 | 67.6° | 63.4° |
C | C1 | C2 | C3 | 6.4° | 0.0° |
C | C1 | C2 | H10 | 119.1° | 119.1° |
C | C1 | C2 | H11 | 119.1° | 119.2° |
C | C1 | C2 | O2 | 172.2° | 179.9° |
C1 | C | N | H9 | 177.3° | 179.7° |
C | C1 | H10 | H11 | 122.6° | 121.6° |
C3 | C2 | C1 | O2 | 178.7° | 179.9° |
C2 | C3 | C5 | C6 | 61.2° | 174.7° |
C2 | C3 | C4 | H1 | 67.6° | 178.7° |
C2 | C3 | C4 | H2 | 52.5° | 61.3° |
C2 | C3 | C4 | H3 | 172.5° | 58.7° |
C2 | C3 | C5 | H4 | 59.4° | 65.3° |
C2 | C3 | C5 | H5 | 178.2° | 54.7° |
C2 | C3 | N | H9 | 178.6° | 179.7° |
C3 | C2 | C1 | H10 | 112.6° | 119.1° |
C3 | C2 | C1 | H11 | 125.5° | 119.2° |
C5 | C3 | C2 | C1 | 115.4° | 119.5° |
C5 | C3 | C2 | O2 | 66.0° | 60.4° |
C3 | C5 | C6 | H4 | 120.6° | 120.0° |
C3 | C5 | C6 | H5 | 120.6° | 120.0° |
C3 | C5 | C6 | O1 | 73.1° | 90.1° |
C3 | C5 | C6 | C7 | 105.1° | 90.0° |
C5 | C3 | C4 | H1 | 56.1° | 60.2° |
C5 | C3 | C4 | H2 | 176.1° | 59.8° |
C5 | C3 | C4 | H3 | 63.9° | 179.7° |
C3 | C5 | H4 | H5 | 118.2° | 120.0° |
C5 | C3 | N | H9 | 61.0° | 60.7° |
C2 | C1 | H10 | H11 | 122.7° | 121.8° |
O2 | C2 | C1 | H10 | 68.7° | 60.8° |
O2 | C2 | C1 | H11 | 53.1° | 60.9° |
C5 | C6 | O1 | C7 | 178.6° | 179.9° |
C5 | C6 | O1 | N1 | 178.3° | 179.9° |
C5 | C6 | C7 | C8 | 177.7° | 179.9° |
C6 | C5 | H4 | H5 | 118.2° | 120.1° |
C5 | C6 | C7 | H6 | 2.3° | 0.1° |
O1 | C6 | C7 | C8 | 0.6° | 0.0° |
C6 | O1 | N1 | C8 | 0.2° | 0.0° |
O1 | C6 | C5 | H4 | 166.3° | 29.9° |
O1 | C6 | C5 | H5 | 47.5° | 149.9° |
O1 | C6 | C7 | H6 | 179.4° | 180.0° |
C7 | C6 | O1 | N1 | 0.3° | 0.0° |
C6 | C7 | C8 | H6 | 180.0° | 180.0° |
C6 | C7 | C8 | N1 | 0.7° | 0.0° |
C6 | C7 | C8 | C9 | 177.2° | 180.0° |
C7 | C6 | C5 | H4 | 15.5° | 150.0° |
C7 | C6 | C5 | H5 | 134.3° | 29.9° |
O1 | N1 | C8 | C7 | 0.5° | 0.0° |
O1 | N1 | C8 | C9 | 177.4° | 180.0° |
C7 | C8 | N1 | C9 | 177.9° | 180.0° |
C7 | C8 | C9 | C14 | 34.6° | 180.0° |
C7 | C8 | C9 | C10 | 142.3° | 0.1° |
N1 | C8 | C9 | C14 | 142.9° | 0.1° |
N1 | C8 | C9 | C10 | 40.1° | 180.0° |
N1 | C8 | C7 | H6 | 179.3° | 180.0° |
C8 | C9 | C14 | C10 | 177.0° | 179.9° |
C8 | C9 | C14 | C13 | 175.8° | 179.5° |
C8 | C9 | C10 | C11 | 176.1° | 180.0° |
C9 | C8 | C7 | H6 | 2.8° | 0.0° |
C8 | C9 | C10 | H7 | 3.9° | 0.2° |
C8 | C9 | C14 | H14 | 4.2° | 0.4° |
C9 | C14 | C13 | H14 | 180.0° | 179.1° |
C14 | C9 | C10 | C11 | 0.8° | 0.1° |
C9 | C14 | C13 | C12 | 1.2° | 0.9° |
C14 | C9 | C10 | H7 | 179.2° | 179.7° |
C9 | C14 | C13 | H8 | 178.8° | 179.7° |
C10 | C9 | C14 | C13 | 1.2° | 0.6° |
C9 | C10 | C11 | H7 | 180.0° | 179.8° |
C9 | C10 | C11 | C12 | 0.4° | 0.2° |
C9 | C10 | C11 | H12 | 179.5° | 179.8° |
C10 | C9 | C14 | H14 | 178.8° | 179.7° |
C14 | C13 | C12 | H8 | 180.0° | 179.4° |
C14 | C13 | C12 | C11 | 0.8° | 0.6° |
C14 | C13 | C12 | H13 | 179.2° | 179.5° |
C10 | C11 | C12 | C13 | 0.4° | 0.1° |
C10 | C11 | C12 | H12 | 180.0° | 180.0° |
C10 | C11 | C12 | H13 | 179.6° | 180.0° |
C13 | C12 | C11 | H13 | 180.0° | 179.9° |
C13 | C12 | C11 | H12 | 179.5° | 179.9° |
C12 | C13 | C14 | H14 | 178.8° | 180.0° |
C12 | C11 | C10 | H7 | 179.6° | 180.0° |
C11 | C12 | C13 | H8 | 179.2° | 180.0° |
H1 | C4 | H2 | H3 | 119.9° | 120.1° |
H7 | C10 | C11 | H12 | 0.5° | 0.0° |
H8 | C13 | C12 | H13 | 0.9° | 0.1° |
H8 | C13 | C14 | H14 | 1.2° | 0.6° |
H12 | C11 | C12 | H13 | 0.5° | 0.0° |