Q8D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | N03 | doub | 1.29Å | 1.33Å | Aromatic |
N01 | N02 | sing | 1.40Å | 1.35Å | Aromatic |
N03 | C05 | sing | 1.35Å | 1.37Å | Aromatic |
C17 | C14 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
N02 | C10 | sing | 1.46Å | 1.46Å | |
N02 | C04 | sing | 1.37Å | 1.37Å | Aromatic |
C10 | C14 | sing | 1.53Å | 1.54Å | |
C10 | C15 | sing | 1.53Å | 1.53Å | |
C05 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
C05 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
C04 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C16 | sing | 1.53Å | 1.53Å | |
C16 | C15 | sing | 1.53Å | 1.53Å | |
C08 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
C08 | C06 | sing | 1.48Å | 1.48Å | |
C09 | C11 | sing | 1.36Å | 1.40Å | Aromatic |
O13 | C06 | doub | 1.21Å | 1.34Å | |
C06 | O12 | sing | 1.35Å | 1.21Å | |
C18 | H1 | sing | 1.09Å | 1.10Å | |
C18 | H2 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C16 | H5 | sing | 1.09Å | 1.10Å | |
C16 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C07 | H10 | sing | 1.08Å | 1.08Å | |
C09 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
O12 | H13 | sing | 0.97Å | 0.95Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N03 | N01 | N02 | 108.1° | 109.5° |
N01 | N03 | C05 | 108.3° | 110.1° |
N01 | N02 | C10 | 119.0° | 126.7° |
N01 | N02 | C04 | 110.6° | 106.7° |
N03 | C05 | C07 | 130.6° | 133.0° |
N03 | C05 | C04 | 109.0° | 107.6° |
C14 | C17 | C18 | 112.3° | 109.5° |
C17 | C14 | C10 | 111.7° | 109.5° |
C14 | C17 | H3 | 108.8° | 109.5° |
C14 | C17 | H4 | 108.7° | 109.5° |
C17 | C14 | H14 | 108.9° | 109.5° |
C17 | C14 | H15 | 109.0° | 109.5° |
C17 | C18 | C16 | 112.9° | 109.5° |
C17 | C18 | H1 | 108.6° | 109.4° |
C17 | C18 | H2 | 108.6° | 109.5° |
C18 | C17 | H3 | 108.8° | 109.4° |
C18 | C17 | H4 | 108.8° | 109.5° |
C10 | N02 | C04 | 130.4° | 126.7° |
N02 | C10 | C14 | 111.2° | 109.5° |
N02 | C10 | C15 | 116.6° | 109.5° |
N02 | C10 | H12 | 106.9° | 109.5° |
N02 | C04 | C05 | 104.0° | 106.0° |
N02 | C04 | C09 | 133.8° | 133.7° |
C14 | C10 | C15 | 109.3° | 109.5° |
C14 | C10 | H12 | 106.0° | 109.4° |
C10 | C14 | H14 | 108.9° | 109.5° |
C10 | C14 | H15 | 108.9° | 109.5° |
C10 | C15 | C16 | 109.8° | 109.4° |
C10 | C15 | H7 | 109.4° | 109.5° |
C10 | C15 | H8 | 109.4° | 109.4° |
C15 | C10 | H12 | 106.1° | 109.5° |
C07 | C05 | C04 | 120.3° | 119.3° |
C05 | C07 | C08 | 118.0° | 119.6° |
C05 | C07 | H10 | 121.0° | 120.2° |
C05 | C04 | C09 | 122.1° | 120.3° |
C07 | C08 | C11 | 120.4° | 120.3° |
C07 | C08 | C06 | 123.3° | 119.9° |
C08 | C07 | H10 | 121.0° | 120.2° |
C04 | C09 | C11 | 117.5° | 120.1° |
C04 | C09 | H11 | 121.3° | 119.9° |
C18 | C16 | C15 | 111.9° | 109.5° |
C16 | C18 | H1 | 108.6° | 109.5° |
C16 | C18 | H2 | 108.6° | 109.5° |
C18 | C16 | H5 | 108.9° | 109.5° |
C18 | C16 | H6 | 108.9° | 109.5° |
C15 | C16 | H5 | 108.9° | 109.4° |
C15 | C16 | H6 | 108.8° | 109.5° |
C16 | C15 | H7 | 109.4° | 109.5° |
C16 | C15 | H8 | 109.4° | 109.5° |
C11 | C08 | C06 | 116.3° | 119.8° |
C08 | C11 | C09 | 121.6° | 120.4° |
C08 | C11 | H9 | 119.2° | 119.8° |
C08 | C06 | O13 | 113.9° | 120.0° |
C08 | C06 | O12 | 124.1° | 120.0° |
C09 | C11 | H9 | 119.2° | 119.8° |
C11 | C09 | H11 | 121.3° | 119.9° |
O13 | C06 | O12 | 121.9° | 120.0° |
C06 | O12 | H13 | 109.5° | 117.0° |
H1 | C18 | H2 | 109.5° | 109.4° |
H3 | C17 | H4 | 109.5° | 109.5° |
H5 | C16 | H6 | 109.5° | 109.5° |
H7 | C15 | H8 | 109.5° | 109.5° |
H14 | C14 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N03 | N01 | N02 | C10 | 178.8° | 180.0° |
N03 | N01 | N02 | C04 | 0.6° | 0.3° |
N01 | N03 | C05 | C07 | 179.9° | 179.9° |
N01 | N03 | C05 | C04 | 0.1° | 0.4° |
N02 | N01 | N03 | C05 | 0.4° | 0.4° |
N01 | N02 | C10 | C04 | 177.7° | 179.6° |
N01 | N02 | C10 | C14 | 109.9° | 59.9° |
N01 | N02 | C10 | C15 | 123.8° | 60.1° |
N01 | N02 | C04 | C05 | 0.5° | 0.0° |
N01 | N02 | C04 | C09 | 180.0° | 180.0° |
N01 | N02 | C10 | H12 | 5.3° | 179.9° |
N03 | C05 | C04 | N02 | 0.2° | 0.2° |
N03 | C05 | C07 | C04 | 180.0° | 179.7° |
N03 | C05 | C07 | C08 | 179.8° | 179.7° |
N03 | C05 | C04 | C09 | 179.8° | 179.8° |
N03 | C05 | C07 | H10 | 0.2° | 0.4° |
C14 | C17 | C18 | H3 | 120.4° | 120.0° |
C14 | C17 | C18 | H4 | 120.4° | 120.0° |
C17 | C14 | C10 | N02 | 171.4° | 180.0° |
C17 | C14 | C10 | H14 | 120.3° | 120.0° |
C17 | C14 | C10 | H15 | 120.4° | 120.0° |
C17 | C14 | C10 | C15 | 58.4° | 60.0° |
C14 | C17 | C18 | C16 | 48.7° | 60.0° |
C14 | C17 | C18 | H1 | 71.8° | 60.0° |
C14 | C17 | C18 | H2 | 169.2° | 180.0° |
C14 | C17 | H3 | H4 | 118.7° | 120.0° |
C17 | C14 | C10 | H12 | 55.6° | 60.0° |
C17 | C14 | H14 | H15 | 119.0° | 120.0° |
C18 | C17 | C14 | C10 | 52.3° | 60.0° |
C17 | C18 | C16 | H1 | 120.5° | 120.0° |
C17 | C18 | C16 | H2 | 120.5° | 120.1° |
C17 | C18 | C16 | C15 | 51.7° | 60.0° |
C17 | C18 | H1 | H2 | 118.5° | 120.0° |
C18 | C17 | H3 | H4 | 118.8° | 120.0° |
C17 | C18 | C16 | H5 | 172.0° | 179.9° |
C17 | C18 | C16 | H6 | 68.7° | 60.0° |
C18 | C17 | C14 | H14 | 172.7° | 180.0° |
C18 | C17 | C14 | H15 | 68.0° | 60.1° |
N02 | C10 | C14 | C15 | 130.2° | 120.0° |
N02 | C10 | C14 | H12 | 115.8° | 120.0° |
N02 | C10 | C15 | H12 | 118.9° | 120.0° |
C10 | N02 | C04 | C05 | 178.4° | 179.7° |
C10 | N02 | C04 | C09 | 2.2° | 0.3° |
N02 | C10 | C15 | C16 | 172.3° | 180.0° |
N02 | C10 | C15 | H7 | 52.3° | 60.0° |
N02 | C10 | C15 | H8 | 67.7° | 60.0° |
N02 | C10 | C14 | H14 | 51.1° | 60.0° |
N02 | C10 | C14 | H15 | 68.2° | 60.0° |
C04 | N02 | C10 | C14 | 67.8° | 119.7° |
C04 | N02 | C10 | C15 | 58.5° | 120.3° |
N02 | C04 | C05 | C07 | 179.7° | 179.9° |
N02 | C04 | C05 | C09 | 179.5° | 180.0° |
N02 | C04 | C09 | C11 | 179.8° | 180.0° |
N02 | C04 | C09 | H11 | 0.2° | 0.1° |
C04 | N02 | C10 | H12 | 177.0° | 0.3° |
C14 | C10 | C15 | H12 | 113.9° | 120.0° |
C14 | C10 | C15 | C16 | 60.5° | 60.0° |
C10 | C14 | C17 | H3 | 172.7° | 60.0° |
C10 | C14 | C17 | H4 | 68.1° | 180.0° |
C14 | C10 | C15 | H7 | 179.4° | 60.0° |
C14 | C10 | C15 | H8 | 59.5° | 180.0° |
C10 | C14 | H14 | H15 | 119.0° | 120.0° |
C10 | C15 | C16 | C18 | 57.6° | 60.0° |
C10 | C15 | C16 | H7 | 120.0° | 120.0° |
C10 | C15 | C16 | H8 | 120.0° | 120.0° |
C10 | C15 | C16 | H5 | 178.0° | 180.0° |
C10 | C15 | C16 | H6 | 62.7° | 60.0° |
C10 | C15 | H7 | H8 | 119.9° | 119.9° |
C15 | C10 | C14 | H14 | 178.7° | 180.0° |
C15 | C10 | C14 | H15 | 62.0° | 60.0° |
C05 | C07 | C08 | H10 | 180.0° | 179.9° |
C07 | C05 | C04 | C09 | 0.2° | 0.0° |
C05 | C07 | C08 | C11 | 0.4° | 0.0° |
C05 | C07 | C08 | C06 | 179.0° | 180.0° |
C04 | C05 | C07 | C08 | 0.2° | 0.0° |
C05 | C04 | C09 | C11 | 0.5° | 0.0° |
C04 | C05 | C07 | H10 | 179.8° | 180.0° |
C05 | C04 | C09 | H11 | 179.5° | 179.9° |
C07 | C08 | C11 | C06 | 178.7° | 180.0° |
C07 | C08 | C11 | C09 | 0.7° | 0.0° |
C07 | C08 | C06 | O13 | 2.9° | 0.0° |
C07 | C08 | C06 | O12 | 179.9° | 180.0° |
C07 | C08 | C11 | H9 | 179.3° | 180.0° |
C04 | C09 | C11 | C08 | 0.7° | 0.1° |
C04 | C09 | C11 | H11 | 180.0° | 179.9° |
C04 | C09 | C11 | H9 | 179.3° | 180.0° |
C18 | C16 | C15 | H5 | 120.4° | 120.0° |
C18 | C16 | C15 | H6 | 120.4° | 120.0° |
C16 | C18 | H1 | H2 | 118.4° | 120.0° |
C16 | C18 | C17 | H3 | 169.1° | 60.0° |
C16 | C18 | C17 | H4 | 71.7° | 180.0° |
C18 | C16 | H5 | H6 | 118.9° | 120.0° |
C18 | C16 | C15 | H7 | 177.7° | 60.0° |
C18 | C16 | C15 | H8 | 62.4° | 180.0° |
C15 | C16 | C18 | H1 | 68.8° | 60.0° |
C15 | C16 | C18 | H2 | 172.2° | 179.9° |
C15 | C16 | H5 | H6 | 118.9° | 120.0° |
C16 | C15 | H7 | H8 | 119.9° | 120.1° |
C16 | C15 | C10 | H12 | 53.4° | 60.0° |
C08 | C11 | C09 | H9 | 180.0° | 179.9° |
C11 | C08 | C06 | O13 | 175.8° | 180.0° |
C11 | C08 | C06 | O12 | 1.2° | 0.0° |
C11 | C08 | C07 | H10 | 179.6° | 179.9° |
C08 | C11 | C09 | H11 | 179.3° | 180.0° |
C06 | C08 | C11 | C09 | 179.4° | 179.9° |
C08 | C06 | O13 | O12 | 177.1° | 180.0° |
C06 | C08 | C11 | H9 | 0.6° | 0.0° |
C06 | C08 | C07 | H10 | 1.0° | 0.1° |
C08 | C06 | O12 | H13 | 176.8° | 180.0° |
O13 | C06 | O12 | H13 | 0.0° | 0.0° |
H1 | C18 | C17 | H3 | 48.6° | 180.0° |
H1 | C18 | C17 | H4 | 167.8° | 60.0° |
H1 | C18 | C16 | H5 | 51.5° | 60.0° |
H1 | C18 | C16 | H6 | 170.8° | 180.0° |
H2 | C18 | C17 | H3 | 70.4° | 60.1° |
H2 | C18 | C17 | H4 | 48.8° | 59.9° |
H2 | C18 | C16 | H5 | 67.4° | 60.0° |
H2 | C18 | C16 | H6 | 51.9° | 60.0° |
H3 | C17 | C14 | H14 | 66.9° | 60.0° |
H3 | C17 | C14 | H15 | 52.4° | 180.0° |
H4 | C17 | C14 | H14 | 52.2° | 60.0° |
H4 | C17 | C14 | H15 | 171.6° | 60.0° |
H5 | C16 | C15 | H7 | 62.0° | 60.0° |
H5 | C16 | C15 | H8 | 58.0° | 60.0° |
H6 | C16 | C15 | H7 | 57.3° | 180.0° |
H6 | C16 | C15 | H8 | 177.3° | 59.9° |
H7 | C15 | C10 | H12 | 66.6° | 180.0° |
H8 | C15 | C10 | H12 | 173.4° | 60.1° |
H9 | C11 | C09 | H11 | 0.7° | 0.1° |
H12 | C10 | C14 | H14 | 64.7° | 60.0° |
H12 | C10 | C14 | H15 | 176.0° | 180.0° |