CEU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N11 | C10 | sing | 1.38Å | 1.46Å | |
C07 | N02 | sing | 1.47Å | 1.36Å | |
C07 | C06 | sing | 1.53Å | 1.51Å | |
N02 | C01 | sing | 1.47Å | 1.27Å | |
N02 | C03 | sing | 1.47Å | 1.38Å | |
C10 | N09 | doub | 1.32Å | 1.34Å | Aromatic |
C10 | N12 | sing | 1.32Å | 1.33Å | Aromatic |
N09 | C08 | sing | 1.33Å | 1.34Å | Aromatic |
C06 | N05 | sing | 1.47Å | 1.44Å | |
C03 | C04 | sing | 1.53Å | 1.51Å | |
N12 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
C08 | N05 | sing | 1.39Å | 1.49Å | |
C08 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
N05 | C04 | sing | 1.47Å | 1.45Å | |
C13 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
C13 | N14 | sing | 1.39Å | 1.46Å | |
N14 | C15 | sing | 1.46Å | 1.44Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
N11 | H13 | sing | 0.97Å | 1.00Å | |
N11 | H14 | sing | 0.97Å | 1.00Å | |
N14 | H15 | sing | 0.97Å | 1.00Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N11 | C10 | N09 | 118.2° | 119.1° |
N11 | C10 | N12 | 120.7° | 119.1° |
C10 | N11 | H13 | 109.5° | 120.0° |
C10 | N11 | H14 | 109.5° | 120.0° |
N02 | C07 | C06 | 112.6° | 109.4° |
C07 | N02 | C01 | 111.9° | 111.0° |
C07 | N02 | C03 | 117.2° | 110.9° |
N02 | C07 | H11 | 108.7° | 109.5° |
N02 | C07 | H12 | 108.7° | 109.5° |
C07 | C06 | N05 | 113.5° | 109.4° |
C07 | C06 | H9 | 108.4° | 109.5° |
C07 | C06 | H10 | 108.5° | 109.5° |
C06 | C07 | H11 | 108.7° | 109.5° |
C06 | C07 | H12 | 108.7° | 109.5° |
C01 | N02 | C03 | 112.4° | 111.0° |
N02 | C01 | H1 | 109.5° | 109.5° |
N02 | C01 | H2 | 109.5° | 109.5° |
N02 | C01 | H3 | 109.5° | 109.5° |
N02 | C03 | C04 | 118.6° | 109.3° |
N02 | C03 | H5 | 107.1° | 109.5° |
N02 | C03 | H6 | 107.1° | 109.5° |
N09 | C10 | N12 | 121.0° | 121.7° |
C10 | N09 | C08 | 122.1° | 120.8° |
C10 | N12 | C13 | 120.5° | 120.8° |
N09 | C08 | N05 | 118.8° | 120.5° |
N09 | C08 | C16 | 118.6° | 119.1° |
C06 | N05 | C08 | 123.4° | 111.0° |
C06 | N05 | C04 | 109.7° | 110.9° |
N05 | C06 | H9 | 108.5° | 109.5° |
N05 | C06 | H10 | 108.4° | 109.4° |
C03 | C04 | N05 | 112.9° | 109.4° |
C04 | C03 | H5 | 107.1° | 109.5° |
C04 | C03 | H6 | 107.1° | 109.5° |
C03 | C04 | H7 | 108.6° | 109.5° |
C03 | C04 | H8 | 108.6° | 109.5° |
N12 | C13 | C16 | 119.4° | 119.1° |
N12 | C13 | N14 | 120.2° | 120.5° |
N05 | C08 | C16 | 122.7° | 120.4° |
C08 | N05 | C04 | 126.5° | 111.0° |
C08 | C16 | C13 | 118.3° | 118.4° |
C08 | C16 | H19 | 120.9° | 120.7° |
N05 | C04 | H7 | 108.6° | 109.5° |
N05 | C04 | H8 | 108.6° | 109.5° |
C16 | C13 | N14 | 120.4° | 120.4° |
C13 | C16 | H19 | 120.8° | 120.9° |
C13 | N14 | C15 | 119.8° | 120.0° |
C13 | N14 | H15 | 106.9° | 119.9° |
C15 | N14 | H15 | 106.8° | 120.1° |
N14 | C15 | H16 | 109.5° | 109.5° |
N14 | C15 | H17 | 109.5° | 109.5° |
N14 | C15 | H18 | 109.5° | 109.5° |
H1 | C01 | H2 | 109.5° | 109.4° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.4° | 109.4° |
H5 | C03 | H6 | 109.5° | 109.5° |
H7 | C04 | H8 | 109.5° | 109.5° |
H9 | C06 | H10 | 109.4° | 109.4° |
H11 | C07 | H12 | 109.5° | 109.5° |
H13 | N11 | H14 | 109.5° | 120.0° |
H16 | C15 | H17 | 109.5° | 109.5° |
H16 | C15 | H18 | 109.5° | 109.4° |
H17 | C15 | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N11 | C10 | N09 | N12 | 179.9° | 180.0° |
N11 | C10 | N09 | C08 | 179.3° | 180.0° |
N11 | C10 | N12 | C13 | 178.5° | 180.0° |
C10 | N11 | H13 | H14 | 120.0° | 179.9° |
N02 | C07 | C06 | H11 | 120.5° | 119.9° |
N02 | C07 | C06 | H12 | 120.5° | 120.0° |
C07 | N02 | C01 | C03 | 134.2° | 123.8° |
N02 | C07 | C06 | N05 | 54.0° | 58.4° |
C07 | N02 | C03 | C04 | 35.6° | 59.3° |
C07 | N02 | C01 | H1 | 180.0° | 63.8° |
C07 | N02 | C01 | H2 | 60.0° | 56.2° |
C07 | N02 | C01 | H3 | 60.0° | 176.2° |
C07 | N02 | C03 | H5 | 156.9° | 60.6° |
C07 | N02 | C03 | H6 | 85.6° | 179.3° |
N02 | C07 | C06 | H9 | 174.6° | 178.4° |
N02 | C07 | C06 | H10 | 66.6° | 61.5° |
N02 | C07 | H11 | H12 | 118.6° | 120.0° |
C06 | C07 | N02 | C01 | 89.7° | 176.8° |
C06 | C07 | N02 | C03 | 42.2° | 59.3° |
C07 | C06 | N05 | H9 | 120.6° | 120.0° |
C07 | C06 | N05 | H10 | 120.6° | 120.0° |
C07 | C06 | N05 | C08 | 117.6° | 176.8° |
C07 | C06 | N05 | C04 | 55.6° | 59.3° |
C07 | C06 | H9 | H10 | 118.1° | 120.1° |
C06 | C07 | H11 | H12 | 118.6° | 120.1° |
C01 | N02 | C03 | C04 | 96.0° | 176.8° |
N02 | C01 | H1 | H2 | 120.0° | 120.0° |
N02 | C01 | H1 | H3 | 120.0° | 120.0° |
N02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | N02 | C03 | H5 | 25.3° | 63.2° |
C01 | N02 | C03 | H6 | 142.7° | 56.9° |
C01 | N02 | C07 | H11 | 149.8° | 56.9° |
C01 | N02 | C07 | H12 | 30.8° | 63.2° |
N02 | C03 | C04 | H5 | 121.3° | 119.9° |
N02 | C03 | C04 | H6 | 121.3° | 119.9° |
N02 | C03 | C04 | N05 | 37.2° | 58.4° |
C03 | N02 | C01 | H1 | 45.8° | 60.0° |
C03 | N02 | C01 | H2 | 74.3° | 180.0° |
C03 | N02 | C01 | H3 | 165.8° | 60.0° |
N02 | C03 | H5 | H6 | 115.8° | 120.0° |
N02 | C03 | C04 | H7 | 83.2° | 178.4° |
N02 | C03 | C04 | H8 | 157.7° | 61.6° |
C03 | N02 | C07 | H11 | 78.3° | 179.3° |
C03 | N02 | C07 | H12 | 162.6° | 60.6° |
N09 | C10 | N12 | C13 | 1.6° | 0.0° |
C10 | N09 | C08 | N05 | 179.7° | 180.0° |
C10 | N09 | C08 | C16 | 0.1° | 0.2° |
N09 | C10 | N11 | H13 | 0.0° | 0.1° |
N09 | C10 | N11 | H14 | 120.0° | 180.0° |
N12 | C10 | N09 | C08 | 0.8° | 0.0° |
C10 | N12 | C13 | C16 | 1.6° | 0.2° |
C10 | N12 | C13 | N14 | 178.6° | 180.0° |
N12 | C10 | N11 | H13 | 179.9° | 179.9° |
N12 | C10 | N11 | H14 | 60.1° | 0.1° |
N09 | C08 | N05 | C06 | 12.0° | 123.6° |
N09 | C08 | N05 | C16 | 179.8° | 179.8° |
N09 | C08 | N05 | C04 | 160.1° | 0.2° |
N09 | C08 | C16 | C13 | 0.1° | 0.4° |
N09 | C08 | C16 | H19 | 179.9° | 179.8° |
C06 | N05 | C04 | C03 | 46.2° | 59.3° |
C06 | N05 | C08 | C04 | 172.1° | 123.8° |
C06 | N05 | C08 | C16 | 168.2° | 56.2° |
C06 | N05 | C04 | H7 | 74.3° | 179.3° |
C06 | N05 | C04 | H8 | 166.7° | 60.7° |
N05 | C06 | H9 | H10 | 118.1° | 120.0° |
N05 | C06 | C07 | H11 | 66.5° | 178.3° |
N05 | C06 | C07 | H12 | 174.5° | 61.6° |
C03 | C04 | N05 | C08 | 126.8° | 176.8° |
C03 | C04 | N05 | H7 | 120.5° | 119.9° |
C03 | C04 | N05 | H8 | 120.5° | 120.1° |
C04 | C03 | H5 | H6 | 115.9° | 120.1° |
C03 | C04 | H7 | H8 | 118.4° | 120.1° |
N12 | C13 | C16 | C08 | 0.7° | 0.4° |
N12 | C13 | C16 | N14 | 179.8° | 179.8° |
N12 | C13 | N14 | C15 | 177.1° | 180.0° |
N12 | C13 | N14 | H15 | 61.5° | 0.0° |
N12 | C13 | C16 | H19 | 179.3° | 179.8° |
N05 | C08 | C16 | C13 | 179.7° | 179.8° |
C08 | N05 | C04 | H7 | 112.7° | 56.9° |
C08 | N05 | C04 | H8 | 6.3° | 63.2° |
C08 | N05 | C06 | H9 | 3.0° | 56.8° |
C08 | N05 | C06 | H10 | 121.7° | 63.2° |
N05 | C08 | C16 | H19 | 0.3° | 0.0° |
C16 | C08 | N05 | C04 | 19.8° | 180.0° |
C08 | C16 | C13 | H19 | 180.0° | 179.8° |
C08 | C16 | C13 | N14 | 179.5° | 179.8° |
N05 | C04 | C03 | H5 | 158.5° | 61.5° |
N05 | C04 | C03 | H6 | 84.0° | 178.4° |
N05 | C04 | H7 | H8 | 118.4° | 120.1° |
C04 | N05 | C06 | H9 | 176.2° | 179.3° |
C04 | N05 | C06 | H10 | 65.0° | 60.7° |
C16 | C13 | N14 | C15 | 3.1° | 0.2° |
C16 | C13 | N14 | H15 | 118.3° | 179.8° |
C13 | N14 | C15 | H15 | 121.5° | 180.0° |
C13 | N14 | C15 | H16 | 180.0° | 60.0° |
C13 | N14 | C15 | H17 | 60.0° | 60.0° |
C13 | N14 | C15 | H18 | 60.0° | 179.9° |
N14 | C13 | C16 | H19 | 0.5° | 0.0° |
N14 | C15 | H16 | H17 | 120.0° | 120.1° |
N14 | C15 | H16 | H18 | 120.0° | 120.0° |
N14 | C15 | H17 | H18 | 120.0° | 120.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H5 | C03 | C04 | H7 | 38.0° | 58.4° |
H5 | C03 | C04 | H8 | 81.0° | 178.4° |
H6 | C03 | C04 | H7 | 155.5° | 61.7° |
H6 | C03 | C04 | H8 | 36.4° | 58.3° |
H9 | C06 | C07 | H11 | 54.2° | 61.6° |
H9 | C06 | C07 | H12 | 64.9° | 58.5° |
H10 | C06 | C07 | H11 | 172.9° | 58.4° |
H10 | C06 | C07 | H12 | 53.9° | 178.5° |
H15 | N14 | C15 | H16 | 58.5° | 119.9° |
H15 | N14 | C15 | H17 | 178.5° | 120.0° |
H15 | N14 | C15 | H18 | 61.5° | 0.0° |
H16 | C15 | H17 | H18 | 120.0° | 119.9° |