ZA9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | N03 | sing | 1.47Å | 1.45Å | |
C02 | C01 | sing | 1.53Å | 1.52Å | |
N03 | C04 | sing | 1.47Å | 1.52Å | |
C01 | C06 | sing | 1.53Å | 1.53Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C06 | C05 | sing | 1.53Å | 1.46Å | |
C05 | C07 | sing | 1.51Å | 1.54Å | |
C07 | C08 | doub | 1.37Å | 1.40Å | Aromatic |
C07 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.46Å | 1.40Å | Aromatic |
C15 | C11 | doub | 1.41Å | 1.37Å | Aromatic |
C14 | C13 | doub | 1.34Å | 1.41Å | Aromatic |
C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.45Å | Aromatic |
C11 | N12 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | N12 | sing | 1.37Å | 1.30Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
N12 | H2 | sing | 0.97Å | 1.00Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
N03 | H8 | sing | 1.01Å | 1.00Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C04 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C06 | H13 | sing | 1.09Å | 1.10Å | |
C06 | H14 | sing | 1.09Å | 1.10Å | |
C08 | H15 | sing | 1.08Å | 1.08Å | |
C09 | H16 | sing | 1.08Å | 1.08Å | |
C14 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N03 | C02 | C01 | 109.6° | 109.5° |
C02 | N03 | C04 | 111.5° | 111.2° |
N03 | C02 | H6 | 109.4° | 109.5° |
N03 | C02 | H7 | 109.5° | 109.5° |
C02 | N03 | H8 | 109.0° | 111.0° |
C02 | C01 | C06 | 112.8° | 109.2° |
C02 | C01 | H4 | 108.6° | 109.5° |
C02 | C01 | H5 | 108.7° | 109.5° |
C01 | C02 | H6 | 109.5° | 109.5° |
C01 | C02 | H7 | 109.4° | 109.5° |
N03 | C04 | C05 | 114.9° | 109.6° |
C04 | N03 | H8 | 109.0° | 111.0° |
N03 | C04 | H10 | 108.1° | 109.4° |
N03 | C04 | H11 | 108.1° | 109.5° |
C01 | C06 | C05 | 116.1° | 109.2° |
C06 | C01 | H4 | 108.7° | 109.5° |
C06 | C01 | H5 | 108.6° | 109.5° |
C01 | C06 | H13 | 107.8° | 109.5° |
C01 | C06 | H14 | 107.8° | 109.5° |
C04 | C05 | C06 | 116.6° | 109.3° |
C04 | C05 | C07 | 110.6° | 109.5° |
C05 | C04 | H10 | 108.1° | 109.5° |
C05 | C04 | H11 | 108.1° | 109.5° |
C04 | C05 | H12 | 105.0° | 109.4° |
C06 | C05 | C07 | 112.6° | 109.5° |
C06 | C05 | H12 | 105.8° | 109.5° |
C05 | C06 | H13 | 107.8° | 109.5° |
C05 | C06 | H14 | 107.8° | 109.6° |
C05 | C07 | C08 | 119.9° | 120.1° |
C05 | C07 | C15 | 120.3° | 120.1° |
C07 | C05 | H12 | 104.9° | 109.6° |
C08 | C07 | C15 | 119.7° | 119.8° |
C07 | C08 | C09 | 120.5° | 120.5° |
C07 | C08 | H15 | 119.8° | 119.7° |
C07 | C15 | C14 | 134.8° | 134.0° |
C07 | C15 | C11 | 119.7° | 119.9° |
C08 | C09 | C10 | 119.7° | 120.7° |
C09 | C08 | H15 | 119.8° | 119.8° |
C08 | C09 | H16 | 120.1° | 119.7° |
C14 | C15 | C11 | 105.5° | 106.1° |
C15 | C14 | C13 | 106.9° | 107.0° |
C15 | C14 | H17 | 126.5° | 126.5° |
C15 | C11 | C10 | 119.8° | 119.3° |
C15 | C11 | N12 | 109.7° | 107.1° |
C14 | C13 | N12 | 108.9° | 109.9° |
C14 | C13 | H3 | 125.6° | 125.1° |
C13 | C14 | H17 | 126.5° | 126.5° |
C09 | C10 | C11 | 120.5° | 119.8° |
C09 | C10 | H1 | 119.8° | 120.1° |
C10 | C09 | H16 | 120.1° | 119.7° |
C10 | C11 | N12 | 130.4° | 133.5° |
C11 | C10 | H1 | 119.7° | 120.1° |
C11 | N12 | C13 | 109.0° | 109.9° |
C11 | N12 | H2 | 125.5° | 125.0° |
C13 | N12 | H2 | 125.5° | 125.1° |
N12 | C13 | H3 | 125.5° | 125.0° |
H4 | C01 | H5 | 109.5° | 109.5° |
H6 | C02 | H7 | 109.5° | 109.4° |
H10 | C04 | H11 | 109.5° | 109.4° |
H13 | C06 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N03 | C02 | C01 | H6 | 120.0° | 120.0° |
N03 | C02 | C01 | H7 | 120.0° | 120.0° |
C02 | N03 | C04 | H8 | 120.3° | 124.1° |
N03 | C02 | C01 | C06 | 57.8° | 59.2° |
C02 | N03 | C04 | C05 | 49.5° | 61.7° |
N03 | C02 | C01 | H4 | 178.4° | 60.7° |
N03 | C02 | C01 | H5 | 62.7° | 179.1° |
N03 | C02 | H6 | H7 | 120.0° | 119.9° |
C02 | N03 | C04 | H10 | 170.3° | 58.3° |
C02 | N03 | C04 | H11 | 71.3° | 178.2° |
C01 | C02 | N03 | C04 | 61.4° | 61.7° |
C02 | C01 | C06 | H4 | 120.5° | 119.9° |
C02 | C01 | C06 | H5 | 120.5° | 120.0° |
C02 | C01 | C06 | C05 | 41.7° | 57.7° |
C02 | C01 | H4 | H5 | 118.5° | 120.2° |
C01 | C02 | H6 | H7 | 119.9° | 120.0° |
C01 | C02 | N03 | H8 | 58.9° | 174.2° |
C02 | C01 | C06 | H13 | 79.3° | 177.6° |
C02 | C01 | C06 | H14 | 162.6° | 62.3° |
N03 | C04 | C05 | H10 | 120.8° | 120.0° |
N03 | C04 | C05 | H11 | 120.8° | 120.1° |
N03 | C04 | C05 | C06 | 32.8° | 59.2° |
N03 | C04 | C05 | C07 | 97.6° | 179.1° |
C04 | N03 | C02 | H6 | 58.6° | 58.3° |
C04 | N03 | C02 | H7 | 178.6° | 178.2° |
N03 | C04 | H10 | H11 | 117.5° | 119.9° |
N03 | C04 | C05 | H12 | 149.6° | 60.8° |
C01 | C06 | C05 | C04 | 29.4° | 57.7° |
C01 | C06 | C05 | H13 | 121.0° | 119.9° |
C01 | C06 | C05 | H14 | 121.0° | 119.9° |
C01 | C06 | C05 | C07 | 100.1° | 177.6° |
C06 | C01 | H4 | H5 | 118.5° | 120.1° |
C06 | C01 | C02 | H6 | 62.2° | 60.9° |
C06 | C01 | C02 | H7 | 177.9° | 179.2° |
C01 | C06 | C05 | H12 | 145.7° | 62.2° |
C01 | C06 | H13 | H14 | 117.0° | 120.1° |
C04 | C05 | C06 | C07 | 129.5° | 119.9° |
C04 | C05 | C06 | H12 | 116.4° | 119.9° |
C04 | C05 | C07 | H12 | 112.8° | 120.0° |
C04 | C05 | C07 | C08 | 44.5° | 60.1° |
C04 | C05 | C07 | C15 | 132.6° | 120.3° |
C05 | C04 | N03 | H8 | 70.8° | 174.2° |
C05 | C04 | H10 | H11 | 117.5° | 120.0° |
C04 | C05 | C06 | H13 | 91.6° | 177.6° |
C04 | C05 | C06 | H14 | 150.3° | 62.3° |
C06 | C05 | C07 | H12 | 114.7° | 120.2° |
C06 | C05 | C07 | C08 | 88.1° | 59.8° |
C06 | C05 | C07 | C15 | 94.9° | 119.9° |
C05 | C06 | C01 | H4 | 162.2° | 62.3° |
C05 | C06 | C01 | H5 | 78.9° | 177.6° |
C06 | C05 | C04 | H10 | 153.6° | 60.9° |
C06 | C05 | C04 | H11 | 88.0° | 179.2° |
C05 | C06 | H13 | H14 | 117.0° | 120.2° |
C05 | C07 | C08 | C15 | 177.1° | 179.6° |
C05 | C07 | C08 | C09 | 178.6° | 180.0° |
C05 | C07 | C15 | C14 | 1.9° | 0.1° |
C05 | C07 | C15 | C11 | 178.3° | 180.0° |
C07 | C05 | C04 | H10 | 23.1° | 59.1° |
C07 | C05 | C04 | H11 | 141.6° | 60.8° |
C07 | C05 | C06 | H13 | 138.9° | 62.5° |
C07 | C05 | C06 | H14 | 20.8° | 57.7° |
C05 | C07 | C08 | H15 | 1.4° | 0.1° |
C07 | C08 | C09 | H15 | 180.0° | 179.9° |
C08 | C07 | C15 | C14 | 178.9° | 179.8° |
C08 | C07 | C15 | C11 | 1.2° | 0.3° |
C07 | C08 | C09 | C10 | 0.8° | 0.1° |
C08 | C07 | C05 | H12 | 157.3° | 179.9° |
C07 | C08 | C09 | H16 | 179.2° | 180.0° |
C15 | C07 | C08 | C09 | 1.5° | 0.3° |
C07 | C15 | C14 | C11 | 179.9° | 179.9° |
C07 | C15 | C14 | C13 | 179.8° | 180.0° |
C07 | C15 | C11 | C10 | 0.2° | 0.0° |
C07 | C15 | C11 | N12 | 179.8° | 179.9° |
C15 | C07 | C05 | H12 | 19.8° | 0.3° |
C15 | C07 | C08 | H15 | 178.5° | 179.7° |
C07 | C15 | C14 | H17 | 0.1° | 0.1° |
C08 | C09 | C10 | H16 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 0.3° | 0.2° |
C08 | C09 | C10 | H1 | 179.8° | 179.9° |
C15 | C14 | C13 | H17 | 180.0° | 179.9° |
C14 | C15 | C11 | C10 | 179.9° | 180.0° |
C14 | C15 | C11 | N12 | 0.1° | 0.0° |
C15 | C14 | C13 | N12 | 0.1° | 0.0° |
C15 | C14 | C13 | H3 | 179.9° | 179.9° |
C11 | C15 | C14 | C13 | 0.0° | 0.0° |
C15 | C11 | C10 | C09 | 0.5° | 0.3° |
C15 | C11 | C10 | N12 | 180.0° | 180.0° |
C15 | C11 | N12 | C13 | 0.1° | 0.0° |
C15 | C11 | C10 | H1 | 179.5° | 179.9° |
C15 | C11 | N12 | H2 | 179.9° | 180.0° |
C11 | C15 | C14 | H17 | 180.0° | 179.9° |
C14 | C13 | N12 | C11 | 0.1° | 0.0° |
C14 | C13 | N12 | H3 | 180.0° | 180.0° |
C14 | C13 | N12 | H2 | 179.9° | 180.0° |
C09 | C10 | C11 | H1 | 180.0° | 179.7° |
C09 | C10 | C11 | N12 | 179.5° | 179.8° |
C10 | C09 | C08 | H15 | 179.2° | 180.0° |
C10 | C11 | N12 | C13 | 179.8° | 180.0° |
C10 | C11 | N12 | H2 | 0.2° | 0.1° |
C11 | C10 | C09 | H16 | 179.7° | 179.7° |
C11 | N12 | C13 | H2 | 180.0° | 179.9° |
N12 | C11 | C10 | H1 | 0.5° | 0.1° |
C11 | N12 | C13 | H3 | 179.9° | 179.9° |
N12 | C13 | C14 | H17 | 179.9° | 179.9° |
H1 | C10 | C09 | H16 | 0.2° | 0.1° |
H2 | N12 | C13 | H3 | 0.1° | 0.0° |
H3 | C13 | C14 | H17 | 0.1° | 0.0° |
H4 | C01 | C02 | H6 | 58.4° | 179.2° |
H4 | C01 | C02 | H7 | 61.6° | 59.3° |
H4 | C01 | C06 | H13 | 41.2° | 57.7° |
H4 | C01 | C06 | H14 | 76.9° | 177.8° |
H5 | C01 | C02 | H6 | 177.3° | 59.1° |
H5 | C01 | C02 | H7 | 57.4° | 60.9° |
H5 | C01 | C06 | H13 | 160.2° | 62.4° |
H5 | C01 | C06 | H14 | 42.1° | 57.6° |
H6 | C02 | N03 | H8 | 179.0° | 65.8° |
H7 | C02 | N03 | H8 | 61.1° | 54.1° |
H8 | N03 | C04 | H10 | 49.9° | 65.8° |
H8 | N03 | C04 | H11 | 168.3° | 54.1° |
H10 | C04 | C05 | H12 | 89.6° | 179.2° |
H11 | C04 | C05 | H12 | 28.8° | 59.3° |
H12 | C05 | C06 | H13 | 24.8° | 57.7° |
H12 | C05 | C06 | H14 | 93.3° | 177.8° |
H15 | C08 | C09 | H16 | 0.8° | 0.0° |