RWG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | doub | 1.21Å | 1.21Å | |
C1 | C2 | sing | 1.51Å | 1.49Å | |
C1 | C | sing | 1.51Å | 1.50Å | |
C2 | C3 | sing | 1.51Å | 1.50Å | |
C | O | doub | 1.21Å | 1.20Å | |
C | N | sing | 1.34Å | 1.35Å | |
C3 | N | sing | 1.46Å | 1.45Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | C5 | sing | 1.53Å | 1.54Å | |
C5 | C6 | sing | 1.51Å | 1.41Å | |
C6 | C7 | doub | 1.35Å | 1.40Å | Aromatic |
C6 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
C7 | N3 | sing | 1.36Å | 1.39Å | Aromatic |
N1 | N2 | doub | 1.29Å | 1.24Å | Aromatic |
N3 | N2 | sing | 1.29Å | 1.36Å | Aromatic |
N3 | C8 | sing | 1.40Å | 1.40Å | |
C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
C11 | F | sing | 1.35Å | 1.30Å | |
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 | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | C1 | 128.7° | 127.6° |
O1 | C2 | C3 | 125.7° | 127.7° |
C2 | C1 | C | 103.7° | 106.1° |
C1 | C2 | C3 | 105.5° | 104.7° |
C2 | C1 | H10 | 110.9° | 110.1° |
C2 | C1 | H11 | 110.9° | 110.1° |
C1 | C | O | 127.5° | 124.9° |
C1 | C | N | 108.8° | 110.2° |
C | C1 | H10 | 110.9° | 109.9° |
C | C1 | H11 | 110.9° | 110.3° |
C2 | C3 | N | 103.9° | 107.5° |
C2 | C3 | C4 | 111.9° | 109.8° |
C2 | C3 | C5 | 99.9° | 109.8° |
O | C | N | 123.6° | 124.9° |
C | N | C3 | 112.0° | 111.5° |
C | N | H9 | 124.0° | 124.2° |
N | C3 | C4 | 108.3° | 109.5° |
N | C3 | C5 | 113.5° | 110.2° |
C3 | N | H9 | 124.0° | 124.3° |
C4 | C3 | C5 | 118.2° | 109.9° |
C3 | C4 | H1 | 109.5° | 109.5° |
C3 | C4 | H2 | 109.5° | 109.5° |
C3 | C4 | H3 | 109.5° | 109.5° |
C3 | C5 | C6 | 109.9° | 109.5° |
C3 | C5 | H4 | 109.4° | 109.4° |
C3 | C5 | H5 | 109.4° | 109.5° |
C5 | C6 | C7 | 130.7° | 126.8° |
C5 | C6 | N1 | 118.3° | 126.7° |
C6 | C5 | H4 | 109.4° | 109.5° |
C6 | C5 | H5 | 109.4° | 109.5° |
C7 | C6 | N1 | 110.3° | 106.5° |
C6 | C7 | N3 | 100.8° | 106.1° |
C6 | C7 | H6 | 129.6° | 126.9° |
C6 | N1 | N2 | 108.4° | 109.0° |
C7 | N3 | N2 | 110.1° | 108.1° |
C7 | N3 | C8 | 133.7° | 126.0° |
N3 | C7 | H6 | 129.6° | 127.0° |
N1 | N2 | N3 | 110.2° | 110.2° |
N2 | N3 | C8 | 115.6° | 125.9° |
N3 | C8 | C9 | 112.1° | 120.1° |
N3 | C8 | C13 | 123.5° | 120.0° |
C9 | C8 | C13 | 123.4° | 119.9° |
C8 | C9 | C10 | 119.4° | 119.9° |
C8 | C9 | H13 | 120.3° | 120.0° |
C8 | C13 | C12 | 117.8° | 120.0° |
C8 | C13 | H8 | 121.1° | 120.0° |
C9 | C10 | C11 | 118.2° | 120.1° |
C9 | C10 | H7 | 120.9° | 119.9° |
C10 | C9 | H13 | 120.3° | 120.0° |
C13 | C12 | C11 | 118.6° | 120.0° |
C12 | C13 | H8 | 121.1° | 120.0° |
C13 | C12 | H12 | 120.7° | 120.0° |
C10 | C11 | C12 | 122.4° | 120.1° |
C10 | C11 | F | 117.2° | 120.0° |
C11 | C10 | H7 | 120.9° | 120.0° |
C12 | C11 | F | 120.3° | 119.9° |
C11 | C12 | H12 | 120.7° | 120.0° |
H1 | C4 | H2 | 109.5° | 109.4° |
H1 | C4 | H3 | 109.5° | 109.5° |
H2 | C4 | H3 | 109.5° | 109.4° |
H4 | C5 | H5 | 109.5° | 109.4° |
H10 | C1 | H11 | 109.4° | 110.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | C1 | C3 | 177.1° | 179.8° |
O1 | C2 | C1 | C | 159.3° | 179.9° |
O1 | C2 | C3 | N | 158.9° | 179.8° |
O1 | C2 | C3 | C4 | 42.3° | 60.7° |
O1 | C2 | C3 | C5 | 83.8° | 60.3° |
O1 | C2 | C1 | H10 | 81.6° | 61.1° |
O1 | C2 | C1 | H11 | 40.2° | 60.7° |
C2 | C1 | C | H10 | 119.1° | 119.0° |
C2 | C1 | C | H11 | 119.1° | 119.2° |
C2 | C1 | C | O | 165.2° | 180.0° |
C2 | C1 | C | N | 14.7° | 0.0° |
C1 | C2 | C3 | N | 23.9° | 0.4° |
C1 | C2 | C3 | C4 | 140.5° | 119.5° |
C1 | C2 | C3 | C5 | 93.5° | 119.5° |
C2 | C1 | H10 | H11 | 122.6° | 121.7° |
C | C1 | C2 | C3 | 23.6° | 0.3° |
C1 | C | O | N | 179.9° | 180.0° |
C1 | C | N | C3 | 0.5° | 0.2° |
C1 | C | N | H9 | 179.6° | 180.0° |
C | C1 | H10 | H11 | 122.7° | 121.8° |
C2 | C3 | N | C | 15.4° | 0.4° |
C2 | C3 | N | C4 | 119.1° | 119.3° |
C2 | C3 | N | C5 | 107.5° | 119.7° |
C2 | C3 | C4 | C5 | 115.2° | 121.0° |
C2 | C3 | C5 | C6 | 167.1° | 180.0° |
C2 | C3 | C4 | H1 | 180.0° | 60.7° |
C2 | C3 | C4 | H2 | 60.0° | 179.3° |
C2 | C3 | C4 | H3 | 60.0° | 59.3° |
C2 | C3 | C5 | H4 | 72.8° | 60.0° |
C2 | C3 | C5 | H5 | 47.1° | 59.9° |
C2 | C3 | N | H9 | 164.6° | 179.8° |
C3 | C2 | C1 | H10 | 95.5° | 119.1° |
C3 | C2 | C1 | H11 | 142.6° | 119.1° |
O | C | N | C3 | 179.6° | 179.7° |
O | C | N | H9 | 0.4° | 0.1° |
O | C | C1 | H10 | 75.7° | 61.0° |
O | C | C1 | H11 | 46.1° | 60.7° |
C | N | C3 | H9 | 180.0° | 179.8° |
C | N | C3 | C4 | 134.5° | 119.7° |
C | N | C3 | C5 | 92.1° | 119.3° |
N | C | C1 | H10 | 104.4° | 119.1° |
N | C | C1 | H11 | 133.8° | 119.2° |
N | C3 | C4 | C5 | 130.8° | 121.2° |
N | C3 | C5 | C6 | 57.2° | 61.8° |
N | C3 | C4 | H1 | 66.1° | 178.5° |
N | C3 | C4 | H2 | 53.9° | 61.5° |
N | C3 | C4 | H3 | 173.9° | 58.5° |
N | C3 | C5 | H4 | 177.2° | 58.3° |
N | C3 | C5 | H5 | 62.9° | 178.2° |
C4 | C3 | C5 | C6 | 71.2° | 59.0° |
C3 | C4 | H1 | H2 | 120.0° | 120.0° |
C3 | C4 | H1 | H3 | 120.0° | 120.1° |
C3 | C4 | H2 | H3 | 120.0° | 120.0° |
C4 | C3 | C5 | H4 | 48.8° | 179.1° |
C4 | C3 | C5 | H5 | 168.7° | 61.0° |
C4 | C3 | N | H9 | 45.5° | 60.5° |
C3 | C5 | C6 | H4 | 120.1° | 120.0° |
C3 | C5 | C6 | H5 | 120.1° | 120.0° |
C3 | C5 | C6 | C7 | 70.5° | 125.0° |
C3 | C5 | C6 | N1 | 99.2° | 55.0° |
C5 | C3 | C4 | H1 | 64.7° | 60.2° |
C5 | C3 | C4 | H2 | 175.2° | 59.7° |
C5 | C3 | C4 | H3 | 55.3° | 179.7° |
C3 | C5 | H4 | H5 | 119.8° | 120.0° |
C5 | C3 | N | H9 | 87.9° | 60.5° |
C5 | C6 | C7 | N1 | 170.4° | 179.9° |
C5 | C6 | C7 | N3 | 167.4° | 180.0° |
C5 | C6 | N1 | N2 | 169.7° | 180.0° |
C6 | C5 | H4 | H5 | 119.8° | 120.0° |
C5 | C6 | C7 | H6 | 12.7° | 0.1° |
C6 | C7 | N3 | H6 | 180.0° | 179.9° |
C7 | C6 | N1 | N2 | 2.0° | 0.0° |
C6 | C7 | N3 | N2 | 3.0° | 0.0° |
C6 | C7 | N3 | C8 | 167.0° | 179.9° |
C7 | C6 | C5 | H4 | 169.4° | 115.0° |
C7 | C6 | C5 | H5 | 49.5° | 4.9° |
N1 | C6 | C7 | N3 | 3.0° | 0.0° |
C6 | N1 | N2 | N3 | 0.0° | 0.0° |
N1 | C6 | C5 | H4 | 20.8° | 65.0° |
N1 | C6 | C5 | H5 | 140.7° | 175.0° |
N1 | C6 | C7 | H6 | 176.9° | 180.0° |
C7 | N3 | N2 | N1 | 2.1° | 0.0° |
C7 | N3 | N2 | C8 | 172.0° | 179.9° |
C7 | N3 | C8 | C9 | 110.0° | 180.0° |
C7 | N3 | C8 | C13 | 81.1° | 0.2° |
N1 | N2 | N3 | C8 | 170.0° | 179.9° |
N2 | N3 | C8 | C9 | 59.7° | 0.0° |
N2 | N3 | C8 | C13 | 109.2° | 179.7° |
N2 | N3 | C7 | H6 | 176.9° | 179.9° |
N3 | C8 | C9 | C13 | 168.9° | 179.7° |
N3 | C8 | C9 | C10 | 165.2° | 180.0° |
N3 | C8 | C13 | C12 | 163.7° | 180.0° |
C8 | N3 | C7 | H6 | 13.0° | 0.0° |
N3 | C8 | C13 | H8 | 16.3° | 0.0° |
N3 | C8 | C9 | H13 | 14.8° | 0.1° |
C8 | C9 | C10 | H13 | 180.0° | 180.0° |
C9 | C8 | C13 | C12 | 4.0° | 0.3° |
C8 | C9 | C10 | C11 | 1.2° | 0.0° |
C8 | C9 | C10 | H7 | 178.9° | 179.7° |
C9 | C8 | C13 | H8 | 176.0° | 179.8° |
C13 | C8 | C9 | C10 | 3.8° | 0.3° |
C8 | C13 | C12 | H8 | 180.0° | 180.0° |
C8 | C13 | C12 | C11 | 1.7° | 0.0° |
C8 | C13 | C12 | H12 | 178.3° | 180.0° |
C13 | C8 | C9 | H13 | 176.3° | 179.7° |
C9 | C10 | C11 | H7 | 180.0° | 179.7° |
C9 | C10 | C11 | C12 | 1.0° | 0.3° |
C9 | C10 | C11 | F | 179.1° | 179.7° |
C13 | C12 | C11 | C10 | 0.7° | 0.3° |
C13 | C12 | C11 | H12 | 180.0° | 179.9° |
C13 | C12 | C11 | F | 179.3° | 179.7° |
C10 | C11 | C12 | F | 180.0° | 180.0° |
C10 | C11 | C12 | H12 | 179.3° | 179.8° |
C11 | C10 | C9 | H13 | 178.9° | 180.0° |
C12 | C11 | C10 | H7 | 179.0° | 180.0° |
C11 | C12 | C13 | H8 | 178.3° | 179.9° |
F | C11 | C10 | H7 | 1.0° | 0.0° |
F | C11 | C12 | H12 | 0.7° | 0.2° |
H1 | C4 | H2 | H3 | 120.0° | 120.0° |
H7 | C10 | C9 | H13 | 1.1° | 0.3° |
H8 | C13 | C12 | H12 | 1.7° | 0.0° |