6DZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | C03 | sing | 1.53Å | 1.52Å | |
C04 | N05 | sing | 1.47Å | 1.35Å | |
C03 | N02 | sing | 1.47Å | 1.36Å | |
N02 | C01 | sing | 1.47Å | 1.28Å | |
N02 | C25 | sing | 1.47Å | 1.36Å | |
C06 | N05 | sing | 1.47Å | 1.28Å | |
C06 | C07 | sing | 1.53Å | 1.52Å | |
N05 | C24 | sing | 1.47Å | 1.35Å | |
C24 | C25 | sing | 1.53Å | 1.52Å | |
N08 | C07 | sing | 1.46Å | 1.42Å | |
N08 | C09 | sing | 1.38Å | 1.42Å | |
C09 | N10 | doub | 1.32Å | 1.35Å | Aromatic |
C09 | N18 | sing | 1.34Å | 1.35Å | Aromatic |
N10 | C11 | sing | 1.34Å | 1.38Å | Aromatic |
N18 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
C11 | N12 | doub | 1.32Å | 1.39Å | Aromatic |
C11 | N15 | sing | 1.37Å | 1.32Å | Aromatic |
N12 | C13 | sing | 1.34Å | 1.36Å | Aromatic |
C16 | N15 | sing | 1.36Å | 1.38Å | Aromatic |
C16 | N17 | sing | 1.37Å | 1.42Å | |
N15 | N14 | sing | 1.40Å | 1.37Å | Aromatic |
C13 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
C13 | C19 | sing | 1.48Å | 1.51Å | |
C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
C19 | O23 | sing | 1.35Å | 1.35Å | Aromatic |
C20 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
O23 | C22 | sing | 1.34Å | 1.35Å | Aromatic |
C21 | C22 | doub | 1.35Å | 1.39Å | Aromatic |
C20 | H1 | sing | 1.08Å | 1.08Å | |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C22 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C03 | H10 | sing | 1.09Å | 1.10Å | |
C03 | H11 | sing | 1.09Å | 1.10Å | |
C04 | H12 | sing | 1.09Å | 1.10Å | |
C04 | H13 | sing | 1.09Å | 1.10Å | |
C06 | H15 | sing | 1.09Å | 1.10Å | |
C06 | H16 | sing | 1.09Å | 1.10Å | |
C07 | H17 | sing | 1.09Å | 1.10Å | |
C07 | H18 | sing | 1.09Å | 1.10Å | |
N08 | H19 | sing | 0.97Å | 1.00Å | |
N17 | H20 | sing | 0.97Å | 1.00Å | |
N17 | H21 | sing | 0.97Å | 1.00Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C04 | N05 | 111.1° | 109.4° |
C04 | C03 | N02 | 112.6° | 109.4° |
C04 | C03 | H10 | 108.7° | 109.5° |
C04 | C03 | H11 | 108.7° | 109.5° |
C03 | C04 | H12 | 109.1° | 109.5° |
C03 | C04 | H13 | 109.1° | 109.5° |
C04 | N05 | C06 | 110.5° | 111.0° |
C04 | N05 | C24 | 111.8° | 110.9° |
N05 | C04 | H12 | 109.1° | 109.5° |
N05 | C04 | H13 | 109.1° | 109.5° |
C03 | N02 | C01 | 109.4° | 111.0° |
C03 | N02 | C25 | 113.9° | 110.9° |
N02 | C03 | H10 | 108.7° | 109.4° |
N02 | C03 | H11 | 108.7° | 109.5° |
C01 | N02 | C25 | 109.5° | 111.0° |
N02 | C01 | H6 | 109.5° | 109.5° |
N02 | C01 | H7 | 109.4° | 109.4° |
N02 | C01 | H8 | 109.5° | 109.4° |
N02 | C25 | C24 | 112.9° | 109.4° |
N02 | C25 | H22 | 108.6° | 109.5° |
N02 | C25 | H23 | 108.6° | 109.5° |
N05 | C06 | C07 | 110.3° | 109.5° |
C06 | N05 | C24 | 110.9° | 111.0° |
N05 | C06 | H15 | 109.3° | 109.5° |
N05 | C06 | H16 | 109.3° | 109.5° |
C06 | C07 | N08 | 110.5° | 109.5° |
C07 | C06 | H15 | 109.3° | 109.5° |
C07 | C06 | H16 | 109.2° | 109.4° |
C06 | C07 | H17 | 109.2° | 109.5° |
C06 | C07 | H18 | 109.2° | 109.4° |
N05 | C24 | C25 | 111.4° | 109.4° |
N05 | C24 | H4 | 109.0° | 109.5° |
N05 | C24 | H5 | 109.0° | 109.5° |
C25 | C24 | H4 | 109.0° | 109.5° |
C25 | C24 | H5 | 109.0° | 109.5° |
C24 | C25 | H22 | 108.6° | 109.5° |
C24 | C25 | H23 | 108.6° | 109.5° |
C07 | N08 | C09 | 118.2° | 120.0° |
N08 | C07 | H17 | 109.2° | 109.5° |
N08 | C07 | H18 | 109.2° | 109.5° |
C07 | N08 | H19 | 107.3° | 120.0° |
N08 | C09 | N10 | 120.6° | 119.4° |
N08 | C09 | N18 | 118.9° | 119.4° |
C09 | N08 | H19 | 107.2° | 120.0° |
N10 | C09 | N18 | 120.5° | 121.2° |
C09 | N10 | C11 | 119.3° | 120.1° |
C09 | N18 | C16 | 120.3° | 120.6° |
N10 | C11 | N12 | 132.3° | 133.4° |
N10 | C11 | N15 | 119.9° | 119.1° |
N18 | C16 | N15 | 119.4° | 119.4° |
N18 | C16 | N17 | 120.5° | 120.3° |
N12 | C11 | N15 | 107.8° | 107.5° |
C11 | N12 | C13 | 107.1° | 109.6° |
C11 | N15 | C16 | 120.6° | 119.5° |
C11 | N15 | N14 | 108.9° | 106.6° |
N12 | C13 | N14 | 108.5° | 109.3° |
N12 | C13 | C19 | 127.0° | 125.3° |
N15 | C16 | N17 | 120.1° | 120.3° |
C16 | N15 | N14 | 130.4° | 133.9° |
C16 | N17 | H20 | 109.5° | 120.0° |
C16 | N17 | H21 | 109.5° | 120.0° |
N15 | N14 | C13 | 107.6° | 107.0° |
N14 | C13 | C19 | 124.5° | 125.4° |
C13 | C19 | C20 | 127.1° | 125.9° |
C13 | C19 | O23 | 124.8° | 125.9° |
C20 | C19 | O23 | 108.0° | 108.2° |
C19 | C20 | C21 | 106.8° | 106.7° |
C19 | C20 | H1 | 126.6° | 126.7° |
C19 | O23 | C22 | 109.9° | 109.4° |
C20 | C21 | C22 | 107.7° | 107.0° |
C21 | C20 | H1 | 126.6° | 126.6° |
C20 | C21 | H2 | 126.2° | 126.4° |
O23 | C22 | C21 | 107.5° | 108.7° |
O23 | C22 | H3 | 126.2° | 125.7° |
C22 | C21 | H2 | 126.1° | 126.5° |
C21 | C22 | H3 | 126.3° | 125.7° |
H4 | C24 | H5 | 109.4° | 109.5° |
H6 | C01 | H7 | 109.5° | 109.5° |
H6 | C01 | H8 | 109.5° | 109.5° |
H7 | C01 | H8 | 109.5° | 109.5° |
H10 | C03 | H11 | 109.4° | 109.4° |
H12 | C04 | H13 | 109.5° | 109.5° |
H15 | C06 | H16 | 109.4° | 109.4° |
H17 | C07 | H18 | 109.5° | 109.5° |
H20 | N17 | H21 | 109.5° | 120.0° |
H22 | C25 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C04 | N05 | H12 | 120.3° | 120.0° |
C03 | C04 | N05 | H13 | 120.2° | 119.9° |
C04 | C03 | N02 | H10 | 120.5° | 120.0° |
C04 | C03 | N02 | H11 | 120.5° | 120.1° |
C04 | C03 | N02 | C01 | 171.5° | 176.8° |
C04 | C03 | N02 | C25 | 48.6° | 59.3° |
C03 | C04 | N05 | C06 | 179.3° | 176.8° |
C03 | C04 | N05 | C24 | 56.8° | 59.3° |
C04 | C03 | H10 | H11 | 118.6° | 120.1° |
C03 | C04 | H12 | H13 | 119.2° | 120.0° |
N05 | C04 | C03 | N02 | 52.6° | 58.4° |
C04 | N05 | C06 | C24 | 124.5° | 123.8° |
C04 | N05 | C06 | C07 | 159.0° | 170.0° |
C04 | N05 | C24 | C25 | 56.1° | 59.3° |
C04 | N05 | C24 | H4 | 176.4° | 179.3° |
C04 | N05 | C24 | H5 | 64.2° | 60.6° |
N05 | C04 | C03 | H10 | 173.1° | 61.6° |
N05 | C04 | C03 | H11 | 67.9° | 178.4° |
N05 | C04 | H12 | H13 | 119.3° | 120.1° |
C04 | N05 | C06 | H15 | 38.8° | 50.0° |
C04 | N05 | C06 | H16 | 80.9° | 70.0° |
C03 | N02 | C01 | C25 | 125.5° | 123.8° |
C03 | N02 | C25 | C24 | 47.9° | 59.3° |
C03 | N02 | C01 | H6 | 180.0° | 176.2° |
C03 | N02 | C01 | H7 | 60.0° | 56.2° |
C03 | N02 | C01 | H8 | 60.0° | 63.8° |
N02 | C03 | H10 | H11 | 118.5° | 120.0° |
N02 | C03 | C04 | H12 | 172.9° | 178.3° |
N02 | C03 | C04 | H13 | 67.6° | 61.6° |
C03 | N02 | C25 | H22 | 168.4° | 60.7° |
C03 | N02 | C25 | H23 | 72.7° | 179.3° |
C01 | N02 | C25 | C24 | 170.7° | 176.8° |
N02 | C01 | H6 | H7 | 120.0° | 120.0° |
N02 | C01 | H6 | H8 | 120.0° | 120.0° |
N02 | C01 | H7 | H8 | 120.0° | 119.9° |
C01 | N02 | C03 | H10 | 68.0° | 63.2° |
C01 | N02 | C03 | H11 | 51.0° | 56.7° |
C01 | N02 | C25 | H22 | 68.8° | 63.2° |
C01 | N02 | C25 | H23 | 50.2° | 56.8° |
N02 | C25 | C24 | N05 | 51.1° | 58.4° |
N02 | C25 | C24 | H22 | 120.5° | 120.0° |
N02 | C25 | C24 | H23 | 120.5° | 120.0° |
N02 | C25 | C24 | H4 | 171.4° | 178.4° |
N02 | C25 | C24 | H5 | 69.2° | 61.6° |
C25 | N02 | C01 | H6 | 54.5° | 60.0° |
C25 | N02 | C01 | H7 | 174.5° | 180.0° |
C25 | N02 | C01 | H8 | 65.5° | 60.0° |
C25 | N02 | C03 | H10 | 169.1° | 60.7° |
C25 | N02 | C03 | H11 | 71.9° | 179.3° |
N02 | C25 | H22 | H23 | 118.5° | 120.0° |
N05 | C06 | C07 | H15 | 120.2° | 120.1° |
N05 | C06 | C07 | H16 | 120.1° | 120.0° |
C06 | N05 | C24 | C25 | 179.8° | 176.8° |
N05 | C06 | C07 | N08 | 178.6° | 180.0° |
C06 | N05 | C24 | H4 | 59.9° | 56.8° |
C06 | N05 | C24 | H5 | 59.5° | 63.3° |
C06 | N05 | C04 | H12 | 59.0° | 56.8° |
C06 | N05 | C04 | H13 | 60.5° | 63.3° |
N05 | C06 | H15 | H16 | 119.6° | 120.0° |
N05 | C06 | C07 | H17 | 58.4° | 59.9° |
N05 | C06 | C07 | H18 | 61.3° | 60.0° |
C07 | C06 | N05 | C24 | 76.6° | 66.1° |
C06 | C07 | N08 | H17 | 120.2° | 120.0° |
C06 | C07 | N08 | H18 | 120.2° | 119.9° |
C06 | C07 | N08 | C09 | 103.1° | 179.9° |
C07 | C06 | H15 | H16 | 119.6° | 119.9° |
C06 | C07 | H17 | H18 | 119.6° | 119.9° |
C06 | C07 | N08 | H19 | 135.7° | 0.0° |
N05 | C24 | C25 | H4 | 120.3° | 120.0° |
N05 | C24 | C25 | H5 | 120.3° | 119.9° |
N05 | C24 | H4 | H5 | 119.1° | 120.1° |
C24 | N05 | C04 | H12 | 177.0° | 179.3° |
C24 | N05 | C04 | H13 | 63.5° | 60.6° |
C24 | N05 | C06 | H15 | 163.3° | 173.8° |
C24 | N05 | C06 | H16 | 43.6° | 53.8° |
N05 | C24 | C25 | H22 | 171.6° | 61.6° |
N05 | C24 | C25 | H23 | 69.4° | 178.3° |
C25 | C24 | H4 | H5 | 119.1° | 120.0° |
C24 | C25 | H22 | H23 | 118.4° | 120.1° |
C07 | N08 | C09 | H19 | 121.3° | 180.0° |
C07 | N08 | C09 | N10 | 167.3° | 180.0° |
C07 | N08 | C09 | N18 | 12.6° | 0.1° |
N08 | C07 | C06 | H15 | 61.3° | 59.9° |
N08 | C07 | C06 | H16 | 58.4° | 60.0° |
N08 | C07 | H17 | H18 | 119.5° | 120.1° |
N08 | C09 | N10 | N18 | 179.9° | 179.9° |
N08 | C09 | N10 | C11 | 179.9° | 180.0° |
N08 | C09 | N18 | C16 | 180.0° | 179.9° |
C09 | N08 | C07 | H17 | 17.1° | 60.0° |
C09 | N08 | C07 | H18 | 136.7° | 60.0° |
N10 | C09 | N18 | C16 | 0.1° | 0.1° |
C09 | N10 | C11 | N12 | 180.0° | 180.0° |
C09 | N10 | C11 | N15 | 0.0° | 0.1° |
N10 | C09 | N08 | H19 | 46.1° | 0.1° |
N18 | C09 | N10 | C11 | 0.1° | 0.1° |
C09 | N18 | C16 | N15 | 0.0° | 0.0° |
C09 | N18 | C16 | N17 | 179.8° | 180.0° |
N18 | C09 | N08 | H19 | 133.9° | 179.9° |
N10 | C11 | N12 | N15 | 180.0° | 179.9° |
N10 | C11 | N12 | C13 | 179.8° | 179.9° |
N10 | C11 | N15 | C16 | 0.1° | 0.1° |
N10 | C11 | N15 | N14 | 180.0° | 179.9° |
N18 | C16 | N15 | C11 | 0.1° | 0.0° |
N18 | C16 | N15 | N17 | 179.8° | 180.0° |
N18 | C16 | N15 | N14 | 180.0° | 180.0° |
N18 | C16 | N17 | H20 | 0.0° | 179.9° |
N18 | C16 | N17 | H21 | 120.0° | 0.1° |
N12 | C11 | N15 | C16 | 179.8° | 180.0° |
N12 | C11 | N15 | N14 | 0.0° | 0.0° |
C11 | N12 | C13 | N14 | 0.3° | 0.0° |
C11 | N12 | C13 | C19 | 179.3° | 179.9° |
N15 | C11 | N12 | C13 | 0.2° | 0.0° |
C11 | N15 | C16 | N14 | 179.9° | 180.0° |
C11 | N15 | C16 | N17 | 180.0° | 180.0° |
C11 | N15 | N14 | C13 | 0.2° | 0.0° |
N12 | C13 | N14 | N15 | 0.4° | 0.0° |
N12 | C13 | N14 | C19 | 179.0° | 179.9° |
N12 | C13 | C19 | C20 | 20.1° | 0.0° |
N12 | C13 | C19 | O23 | 159.1° | 179.5° |
C16 | N15 | N14 | C13 | 179.6° | 180.0° |
N15 | C16 | N17 | H20 | 179.8° | 0.1° |
N15 | C16 | N17 | H21 | 60.2° | 180.0° |
N17 | C16 | N15 | N14 | 0.2° | 0.0° |
C16 | N17 | H20 | H21 | 120.0° | 179.9° |
N15 | N14 | C13 | C19 | 179.4° | 180.0° |
N14 | C13 | C19 | C20 | 161.0° | 180.0° |
N14 | C13 | C19 | O23 | 19.7° | 0.4° |
C13 | C19 | C20 | O23 | 179.3° | 179.6° |
C13 | C19 | C20 | C21 | 179.6° | 180.0° |
C13 | C19 | O23 | C22 | 179.6° | 180.0° |
C13 | C19 | C20 | H1 | 0.4° | 0.3° |
C19 | C20 | C21 | H1 | 180.0° | 179.7° |
C20 | C19 | O23 | C22 | 0.2° | 0.4° |
C19 | C20 | C21 | C22 | 0.1° | 0.3° |
C19 | C20 | C21 | H2 | 179.9° | 179.7° |
O23 | C19 | C20 | C21 | 0.2° | 0.4° |
C19 | O23 | C22 | C21 | 0.1° | 0.2° |
O23 | C19 | C20 | H1 | 179.8° | 179.9° |
C19 | O23 | C22 | H3 | 179.9° | 179.8° |
C20 | C21 | C22 | O23 | 0.0° | 0.0° |
C20 | C21 | C22 | H2 | 180.0° | 180.0° |
C20 | C21 | C22 | H3 | 179.9° | 180.0° |
O23 | C22 | C21 | H3 | 180.0° | 180.0° |
O23 | C22 | C21 | H2 | 180.0° | 180.0° |
C22 | C21 | C20 | H1 | 179.9° | 179.9° |
H1 | C20 | C21 | H2 | 0.1° | 0.0° |
H2 | C21 | C22 | H3 | 0.0° | 0.0° |
H4 | C24 | C25 | H22 | 68.1° | 58.4° |
H4 | C24 | C25 | H23 | 50.9° | 61.7° |
H5 | C24 | C25 | H22 | 51.3° | 178.5° |
H5 | C24 | C25 | H23 | 170.3° | 58.4° |
H6 | C01 | H7 | H8 | 120.0° | 120.0° |
H10 | C03 | C04 | H12 | 66.6° | 58.4° |
H10 | C03 | C04 | H13 | 52.9° | 178.5° |
H11 | C03 | C04 | H12 | 52.4° | 61.6° |
H11 | C03 | C04 | H13 | 171.9° | 58.4° |
H15 | C06 | C07 | H17 | 178.6° | 180.0° |
H15 | C06 | C07 | H18 | 58.9° | 60.1° |
H16 | C06 | C07 | H17 | 61.7° | 60.0° |
H16 | C06 | C07 | H18 | 178.6° | 180.0° |
H17 | C07 | N08 | H19 | 104.2° | 120.0° |
H18 | C07 | N08 | H19 | 15.5° | 119.9° |