UGD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
C4 | N | sing | 1.32Å | 1.33Å | Aromatic |
C5 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C1 | C | sing | 1.51Å | 1.51Å | |
O | C | doub | 1.21Å | 1.23Å | |
C | N2 | sing | 1.35Å | 1.35Å | |
N2 | C6 | sing | 1.40Å | 1.41Å | |
C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
N3 | C11 | sing | 1.46Å | 1.49Å | |
N3 | C13 | sing | 1.35Å | 1.34Å | |
C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
O2 | C13 | doub | 1.21Å | 1.23Å | |
C11 | O1 | sing | 1.43Å | 1.45Å | |
C11 | C12 | sing | 1.53Å | 1.54Å | |
C13 | C12 | sing | 1.51Å | 1.52Å | |
C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
C10 | O1 | sing | 1.36Å | 1.38Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
N2 | H11 | sing | 0.97Å | 1.00Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C3 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | N1 | C5 | 115.4° | 120.8° |
N1 | C4 | N | 127.0° | 121.8° |
N1 | C4 | H2 | 116.5° | 119.1° |
N1 | C5 | C2 | 123.6° | 119.2° |
N1 | C5 | H3 | 118.2° | 120.4° |
C4 | N | C3 | 115.4° | 120.8° |
N | C4 | H2 | 116.5° | 119.2° |
C5 | C2 | C3 | 114.9° | 118.4° |
C5 | C2 | C1 | 121.1° | 120.8° |
C2 | C5 | H3 | 118.2° | 120.4° |
N | C3 | C2 | 123.6° | 119.1° |
N | C3 | H14 | 118.2° | 120.5° |
C3 | C2 | C1 | 121.1° | 120.8° |
C2 | C3 | H14 | 118.2° | 120.5° |
C2 | C1 | C | 113.1° | 109.5° |
C2 | C1 | H12 | 108.5° | 109.5° |
C2 | C1 | H13 | 108.5° | 109.5° |
C1 | C | O | 121.8° | 120.0° |
C1 | C | N2 | 114.2° | 120.0° |
C | C1 | H12 | 108.6° | 109.5° |
C | C1 | H13 | 108.5° | 109.5° |
O | C | N2 | 124.0° | 120.0° |
C | N2 | C6 | 128.6° | 120.0° |
C | N2 | H11 | 115.7° | 119.9° |
N2 | C6 | C7 | 117.4° | 120.0° |
N2 | C6 | C14 | 122.7° | 120.0° |
C6 | N2 | H11 | 115.7° | 120.0° |
C7 | C6 | C14 | 119.9° | 119.9° |
C6 | C7 | C8 | 119.9° | 120.0° |
C6 | C7 | H4 | 120.1° | 120.0° |
C6 | C14 | C10 | 119.4° | 119.8° |
C6 | C14 | H10 | 120.3° | 120.1° |
C11 | N3 | C13 | 93.1° | 90.7° |
N3 | C11 | O1 | 111.0° | 113.0° |
N3 | C11 | C12 | 86.5° | 90.5° |
C11 | N3 | H1 | 133.4° | 134.6° |
N3 | C11 | H8 | 115.7° | 113.0° |
N3 | C13 | O2 | 131.9° | 131.8° |
N3 | C13 | C12 | 92.5° | 96.3° |
C13 | N3 | H1 | 133.4° | 134.7° |
C7 | C8 | C9 | 120.6° | 120.1° |
C8 | C7 | H4 | 120.1° | 120.0° |
C7 | C8 | H5 | 119.7° | 119.9° |
C14 | C10 | C9 | 120.9° | 120.0° |
C14 | C10 | O1 | 120.0° | 120.0° |
C10 | C14 | H10 | 120.3° | 120.1° |
O2 | C13 | C12 | 135.6° | 131.9° |
O1 | C11 | C12 | 108.6° | 113.0° |
C11 | O1 | C10 | 113.0° | 116.9° |
O1 | C11 | H8 | 116.4° | 112.5° |
C11 | C12 | C13 | 84.8° | 82.5° |
C11 | C12 | H6 | 115.2° | 114.4° |
C11 | C12 | H7 | 115.3° | 114.4° |
C12 | C11 | H8 | 114.9° | 113.0° |
C13 | C12 | H6 | 115.3° | 114.4° |
C13 | C12 | H7 | 115.2° | 114.4° |
C8 | C9 | C10 | 119.3° | 120.1° |
C9 | C8 | H5 | 119.7° | 119.9° |
C8 | C9 | H9 | 120.4° | 120.0° |
C9 | C10 | O1 | 119.1° | 120.1° |
C10 | C9 | H9 | 120.4° | 119.9° |
H6 | C12 | H7 | 109.4° | 113.4° |
H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C4 | N | H2 | 180.0° | 180.0° |
C4 | N1 | C5 | C2 | 0.3° | 0.0° |
N1 | C4 | N | C3 | 0.7° | 0.1° |
C4 | N1 | C5 | H3 | 179.8° | 180.0° |
C5 | N1 | C4 | N | 0.9° | 0.0° |
N1 | C5 | C2 | H3 | 180.0° | 180.0° |
N1 | C5 | C2 | C3 | 1.3° | 0.1° |
N1 | C5 | C2 | C1 | 162.4° | 180.0° |
C5 | N1 | C4 | H2 | 179.1° | 180.0° |
C4 | N | C3 | C2 | 0.5° | 0.1° |
C4 | N | C3 | H14 | 179.5° | 180.0° |
C5 | C2 | C3 | N | 1.5° | 0.1° |
C5 | C2 | C3 | C1 | 161.0° | 180.0° |
C5 | C2 | C1 | C | 67.4° | 90.0° |
C5 | C2 | C1 | H12 | 172.0° | 30.0° |
C5 | C2 | C1 | H13 | 53.1° | 150.0° |
C5 | C2 | C3 | H14 | 178.5° | 180.0° |
N | C3 | C2 | H14 | 180.0° | 179.9° |
N | C3 | C2 | C1 | 162.5° | 179.9° |
C3 | N | C4 | H2 | 179.2° | 180.0° |
C3 | C2 | C1 | C | 92.4° | 90.0° |
C3 | C2 | C5 | H3 | 178.7° | 179.9° |
C3 | C2 | C1 | H12 | 28.1° | 150.0° |
C3 | C2 | C1 | H13 | 147.0° | 30.0° |
C2 | C1 | C | H12 | 120.6° | 120.0° |
C2 | C1 | C | H13 | 120.5° | 120.0° |
C2 | C1 | C | O | 34.9° | 0.0° |
C2 | C1 | C | N2 | 144.9° | 179.9° |
C1 | C2 | C5 | H3 | 17.6° | 0.0° |
C2 | C1 | H12 | H13 | 118.3° | 120.0° |
C1 | C2 | C3 | H14 | 17.5° | 0.0° |
C1 | C | O | N2 | 179.7° | 179.9° |
C1 | C | N2 | C6 | 162.0° | 175.4° |
C1 | C | N2 | H11 | 18.0° | 4.6° |
C | C1 | H12 | H13 | 118.3° | 120.0° |
O | C | N2 | C6 | 18.3° | 4.7° |
O | C | N2 | H11 | 161.7° | 175.4° |
O | C | C1 | H12 | 85.7° | 120.0° |
O | C | C1 | H13 | 155.4° | 120.0° |
C | N2 | C6 | H11 | 180.0° | 180.0° |
C | N2 | C6 | C7 | 177.5° | 144.9° |
C | N2 | C6 | C14 | 3.6° | 35.4° |
N2 | C | C1 | H12 | 94.6° | 59.9° |
N2 | C | C1 | H13 | 24.3° | 60.0° |
N2 | C6 | C7 | C14 | 179.0° | 179.8° |
N2 | C6 | C7 | C8 | 179.4° | 179.7° |
N2 | C6 | C14 | C10 | 179.4° | 179.8° |
N2 | C6 | C7 | H4 | 0.6° | 0.2° |
N2 | C6 | C14 | H10 | 0.6° | 0.2° |
C6 | C7 | C8 | H4 | 180.0° | 180.0° |
C7 | C6 | C14 | C10 | 0.5° | 0.0° |
C6 | C7 | C8 | C9 | 1.5° | 0.0° |
C6 | C7 | C8 | H5 | 178.6° | 180.0° |
C7 | C6 | C14 | H10 | 179.5° | 180.0° |
C7 | C6 | N2 | H11 | 2.5° | 35.1° |
C14 | C6 | C7 | C8 | 1.6° | 0.0° |
C6 | C14 | C10 | H10 | 180.0° | 180.0° |
C6 | C14 | C10 | C9 | 0.8° | 0.1° |
C6 | C14 | C10 | O1 | 178.2° | 180.0° |
C14 | C6 | C7 | H4 | 178.4° | 180.0° |
C14 | C6 | N2 | H11 | 176.4° | 144.7° |
C11 | N3 | C13 | H1 | 180.0° | 179.8° |
C11 | N3 | C13 | O2 | 162.4° | 180.0° |
N3 | C11 | O1 | C12 | 93.4° | 101.1° |
N3 | C11 | O1 | H8 | 135.1° | 129.5° |
N3 | C11 | C12 | H8 | 116.8° | 115.4° |
C11 | N3 | C13 | C12 | 14.0° | 0.0° |
N3 | C11 | O1 | C10 | 120.5° | 94.6° |
N3 | C11 | C12 | H6 | 103.3° | 113.4° |
N3 | C11 | C12 | H7 | 127.7° | 113.4° |
N3 | C13 | O2 | C12 | 174.9° | 180.0° |
C13 | N3 | C11 | O1 | 122.4° | 115.4° |
N3 | C13 | C12 | H6 | 101.9° | 113.4° |
N3 | C13 | C12 | H7 | 129.1° | 113.4° |
C13 | N3 | C11 | H8 | 102.1° | 115.4° |
C7 | C8 | C9 | H5 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 0.1° | 0.0° |
C7 | C8 | C9 | H9 | 179.8° | 179.9° |
C14 | C10 | O1 | C11 | 109.6° | 180.0° |
C14 | C10 | C9 | C8 | 1.0° | 0.0° |
C14 | C10 | C9 | O1 | 179.0° | 180.0° |
C14 | C10 | C9 | H9 | 179.0° | 180.0° |
O2 | C13 | C12 | C11 | 162.6° | 180.0° |
O2 | C13 | N3 | H1 | 17.6° | 0.2° |
O2 | C13 | C12 | H6 | 81.9° | 66.6° |
O2 | C13 | C12 | H7 | 47.1° | 66.6° |
O1 | C11 | C12 | H8 | 132.3° | 129.2° |
O1 | C11 | C12 | C13 | 123.2° | 115.4° |
C11 | O1 | C10 | C9 | 71.4° | 0.1° |
O1 | C11 | N3 | H1 | 57.6° | 64.3° |
O1 | C11 | C12 | H6 | 7.7° | 131.2° |
O1 | C11 | C12 | H7 | 121.3° | 2.0° |
C11 | C12 | C13 | H6 | 115.5° | 113.4° |
C11 | C12 | C13 | H7 | 115.5° | 113.4° |
C12 | C11 | O1 | C10 | 146.1° | 164.4° |
C12 | C11 | N3 | H1 | 166.2° | 179.8° |
C11 | C12 | H6 | H7 | 131.8° | 133.7° |
C12 | C13 | N3 | H1 | 166.0° | 179.8° |
C13 | C12 | H6 | H7 | 131.8° | 133.6° |
C13 | C12 | C11 | H8 | 104.5° | 115.4° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C8 | C9 | C10 | O1 | 178.0° | 180.0° |
C9 | C8 | C7 | H4 | 178.5° | 180.0° |
C10 | C9 | C8 | H5 | 179.9° | 180.0° |
C9 | C10 | C14 | H10 | 179.2° | 180.0° |
C10 | O1 | C11 | H8 | 14.7° | 34.9° |
O1 | C10 | C9 | H9 | 2.0° | 0.1° |
O1 | C10 | C14 | H10 | 1.8° | 0.0° |
H1 | N3 | C11 | H8 | 77.9° | 64.9° |
H4 | C7 | C8 | H5 | 1.4° | 0.0° |
H5 | C8 | C9 | H9 | 0.1° | 0.1° |
H6 | C12 | C11 | H8 | 140.0° | 2.0° |
H7 | C12 | C11 | H8 | 11.0° | 131.2° |