G2V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C12 | sing | 1.54Å | 1.50Å | |
C13 | C14 | sing | 1.55Å | 1.48Å | |
C12 | N11 | sing | 1.47Å | 1.50Å | |
C14 | C15 | sing | 1.52Å | 1.54Å | |
N11 | C15 | sing | 1.35Å | 1.40Å | Aromatic |
N11 | C10 | sing | 1.37Å | 1.33Å | Aromatic |
C15 | N16 | doub | 1.31Å | 1.35Å | Aromatic |
C10 | C09 | doub | 1.36Å | 1.40Å | Aromatic |
N16 | C09 | sing | 1.35Å | 1.35Å | Aromatic |
C09 | C08 | sing | 1.48Å | 1.52Å | |
C07 | C08 | doub | 1.39Å | 1.49Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.51Å | Aromatic |
C08 | C17 | sing | 1.39Å | 1.51Å | Aromatic |
C06 | C05 | doub | 1.39Å | 1.55Å | Aromatic |
C17 | C04 | doub | 1.38Å | 1.56Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
C05 | N03 | sing | 1.40Å | 1.51Å | |
C04 | C01 | sing | 1.52Å | 1.51Å | |
C18 | N03 | sing | 1.47Å | 1.45Å | |
N03 | C02 | sing | 1.48Å | 1.47Å | |
C01 | C02 | sing | 1.55Å | 1.55Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C02 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
C07 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C13 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C13 | C14 | 106.2° | 101.8° |
C13 | C12 | N11 | 108.4° | 105.5° |
C13 | C12 | H8 | 109.7° | 110.3° |
C12 | C13 | H9 | 110.3° | 110.9° |
C13 | C12 | H16 | 109.7° | 110.2° |
C12 | C13 | H17 | 110.3° | 111.0° |
C13 | C14 | C15 | 107.3° | 104.3° |
C14 | C13 | H9 | 110.3° | 110.9° |
C13 | C14 | H10 | 110.0° | 110.5° |
C14 | C13 | H17 | 110.3° | 111.0° |
C13 | C14 | H18 | 110.0° | 110.5° |
C12 | N11 | C15 | 109.0° | 111.2° |
C12 | N11 | C10 | 142.8° | 141.4° |
N11 | C12 | H8 | 109.7° | 110.3° |
N11 | C12 | H16 | 109.7° | 110.3° |
C14 | C15 | N11 | 109.0° | 109.9° |
C14 | C15 | N16 | 142.7° | 141.2° |
C15 | C14 | H10 | 110.0° | 110.5° |
C15 | C14 | H18 | 110.0° | 110.5° |
C15 | N11 | C10 | 108.2° | 107.4° |
N11 | C15 | N16 | 108.3° | 108.9° |
N11 | C10 | C09 | 107.4° | 106.7° |
N11 | C10 | H7 | 126.3° | 126.6° |
C15 | N16 | C09 | 107.4° | 109.3° |
C10 | C09 | N16 | 108.8° | 107.7° |
C10 | C09 | C08 | 125.4° | 126.1° |
C09 | C10 | H7 | 126.3° | 126.7° |
N16 | C09 | C08 | 125.7° | 126.1° |
C09 | C08 | C07 | 119.2° | 120.2° |
C09 | C08 | C17 | 119.6° | 120.2° |
C08 | C07 | C06 | 119.5° | 120.2° |
C07 | C08 | C17 | 121.1° | 119.6° |
C08 | C07 | H6 | 120.3° | 119.9° |
C07 | C06 | C05 | 119.2° | 120.4° |
C07 | C06 | H5 | 120.4° | 119.8° |
C06 | C07 | H6 | 120.2° | 119.9° |
C08 | C17 | C04 | 118.5° | 120.0° |
C08 | C17 | H12 | 120.8° | 120.0° |
C06 | C05 | C04 | 121.1° | 119.3° |
C06 | C05 | N03 | 128.7° | 129.8° |
C05 | C06 | H5 | 120.4° | 119.8° |
C17 | C04 | C05 | 120.7° | 120.6° |
C17 | C04 | C01 | 130.4° | 131.4° |
C04 | C17 | H12 | 120.8° | 120.1° |
C04 | C05 | N03 | 110.2° | 110.9° |
C05 | C04 | C01 | 108.9° | 108.0° |
C05 | N03 | C18 | 124.5° | 111.0° |
C05 | N03 | C02 | 106.8° | 107.9° |
C04 | C01 | C02 | 105.5° | 102.8° |
C04 | C01 | H1 | 110.5° | 110.7° |
C04 | C01 | H2 | 110.5° | 110.9° |
C18 | N03 | C02 | 126.1° | 111.0° |
N03 | C18 | H13 | 109.5° | 109.5° |
N03 | C18 | H14 | 109.5° | 109.5° |
N03 | C18 | H15 | 109.5° | 109.5° |
N03 | C02 | C01 | 106.9° | 102.7° |
N03 | C02 | H3 | 110.1° | 110.7° |
N03 | C02 | H4 | 110.1° | 110.9° |
C02 | C01 | H1 | 110.5° | 110.7° |
C02 | C01 | H2 | 110.5° | 110.8° |
C01 | C02 | H3 | 110.1° | 110.7° |
C01 | C02 | H4 | 110.1° | 110.8° |
H1 | C01 | H2 | 109.5° | 110.7° |
H3 | C02 | H4 | 109.5° | 110.7° |
H8 | C12 | H16 | 109.5° | 110.2° |
H9 | C13 | H17 | 109.5° | 110.9° |
H10 | C14 | H18 | 109.5° | 110.5° |
H13 | C18 | H14 | 109.5° | 109.5° |
H13 | C18 | H15 | 109.4° | 109.4° |
H14 | C18 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C13 | C14 | H9 | 119.5° | 118.1° |
C12 | C13 | C14 | H17 | 119.5° | 118.1° |
C13 | C12 | N11 | H8 | 119.8° | 119.1° |
C13 | C12 | N11 | H16 | 119.8° | 119.0° |
C12 | C13 | C14 | C15 | 1.5° | 25.2° |
C13 | C12 | N11 | C15 | 0.9° | 17.2° |
C13 | C12 | N11 | C10 | 178.3° | 163.4° |
C13 | C12 | H8 | H16 | 120.5° | 121.9° |
C12 | C13 | H9 | H17 | 121.5° | 123.8° |
C12 | C13 | C14 | H10 | 121.1° | 93.5° |
C12 | C13 | C14 | H18 | 118.2° | 143.9° |
C14 | C13 | C12 | N11 | 1.5° | 25.8° |
C13 | C14 | C15 | H10 | 119.6° | 118.7° |
C13 | C14 | C15 | H18 | 119.7° | 118.7° |
C13 | C14 | C15 | N11 | 1.0° | 16.6° |
C13 | C14 | C15 | N16 | 179.7° | 163.4° |
C14 | C13 | C12 | H8 | 118.4° | 93.3° |
C14 | C13 | H9 | H17 | 121.5° | 123.8° |
C13 | C14 | H10 | H18 | 121.0° | 122.6° |
C14 | C13 | C12 | H16 | 121.3° | 144.9° |
C12 | N11 | C15 | C14 | 0.0° | 0.3° |
C12 | N11 | C15 | C10 | 179.5° | 179.6° |
C12 | N11 | C15 | N16 | 179.3° | 179.7° |
C12 | N11 | C10 | C09 | 179.6° | 179.3° |
C12 | N11 | C10 | H7 | 0.4° | 0.7° |
N11 | C12 | H8 | H16 | 120.5° | 121.9° |
N11 | C12 | C13 | H9 | 118.0° | 143.9° |
N11 | C12 | C13 | H17 | 121.0° | 92.3° |
C14 | C15 | N11 | N16 | 179.2° | 180.0° |
C14 | C15 | N11 | C10 | 179.5° | 179.9° |
C14 | C15 | N16 | C09 | 179.6° | 179.8° |
C15 | C14 | C13 | H9 | 118.0° | 143.3° |
C15 | C14 | H10 | H18 | 121.0° | 122.6° |
C15 | C14 | C13 | H17 | 121.0° | 92.9° |
C15 | N11 | C10 | C09 | 1.2° | 0.1° |
N11 | C15 | N16 | C09 | 0.8° | 0.3° |
C15 | N11 | C10 | H7 | 178.8° | 179.8° |
C15 | N11 | C12 | H8 | 118.9° | 101.9° |
N11 | C15 | C14 | H10 | 120.6° | 102.1° |
C15 | N11 | C12 | H16 | 120.7° | 136.2° |
N11 | C15 | C14 | H18 | 118.7° | 135.3° |
C10 | N11 | C15 | N16 | 1.2° | 0.1° |
N11 | C10 | C09 | H7 | 180.0° | 180.0° |
N11 | C10 | C09 | N16 | 0.7° | 0.3° |
N11 | C10 | C09 | C08 | 178.2° | 179.9° |
C10 | N11 | C12 | H8 | 61.9° | 77.6° |
C10 | N11 | C12 | H16 | 58.5° | 44.3° |
C15 | N16 | C09 | C10 | 0.1° | 0.4° |
C15 | N16 | C09 | C08 | 177.4° | 179.9° |
N16 | C15 | C14 | H10 | 60.6° | 77.9° |
N16 | C15 | C14 | H18 | 60.1° | 44.7° |
C10 | C09 | N16 | C08 | 177.5° | 179.8° |
C10 | C09 | C08 | C07 | 18.4° | 5.0° |
C10 | C09 | C08 | C17 | 158.9° | 175.0° |
N16 | C09 | C08 | C07 | 164.5° | 175.3° |
N16 | C09 | C08 | C17 | 18.2° | 4.8° |
N16 | C09 | C10 | H7 | 179.3° | 179.7° |
C09 | C08 | C07 | C17 | 177.2° | 180.0° |
C09 | C08 | C07 | C06 | 177.8° | 179.8° |
C09 | C08 | C17 | C04 | 179.0° | 180.0° |
C09 | C08 | C07 | H6 | 2.2° | 0.2° |
C08 | C09 | C10 | H7 | 1.8° | 0.1° |
C09 | C08 | C17 | H12 | 1.0° | 0.0° |
C08 | C07 | C06 | H6 | 180.0° | 180.0° |
C08 | C07 | C06 | C05 | 0.5° | 0.1° |
C07 | C08 | C17 | C04 | 1.8° | 0.0° |
C08 | C07 | C06 | H5 | 179.5° | 179.9° |
C07 | C08 | C17 | H12 | 178.2° | 180.0° |
C06 | C07 | C08 | C17 | 0.5° | 0.1° |
C07 | C06 | C05 | H5 | 180.0° | 179.9° |
C07 | C06 | C05 | C04 | 0.2° | 0.2° |
C07 | C06 | C05 | N03 | 178.2° | 179.7° |
C08 | C17 | C04 | H12 | 180.0° | 180.0° |
C08 | C17 | C04 | C05 | 2.0° | 0.3° |
C08 | C17 | C04 | C01 | 179.0° | 179.7° |
C17 | C08 | C07 | H6 | 179.5° | 179.9° |
C06 | C05 | C04 | C17 | 1.0° | 0.3° |
C06 | C05 | C04 | N03 | 178.7° | 179.9° |
C06 | C05 | C04 | C01 | 179.8° | 179.7° |
C06 | C05 | N03 | C18 | 25.1° | 76.1° |
C06 | C05 | N03 | C02 | 172.3° | 162.0° |
C05 | C06 | C07 | H6 | 179.5° | 179.9° |
C17 | C04 | C05 | C01 | 179.2° | 180.0° |
C17 | C04 | C05 | N03 | 179.7° | 179.5° |
C17 | C04 | C01 | C02 | 172.1° | 163.8° |
C17 | C04 | C01 | H1 | 52.8° | 77.9° |
C17 | C04 | C01 | H2 | 68.5° | 45.4° |
C04 | C05 | N03 | C18 | 153.5° | 103.7° |
C04 | C05 | N03 | C02 | 9.1° | 18.1° |
C05 | C04 | C01 | C02 | 6.9° | 16.2° |
C05 | C04 | C01 | H1 | 126.3° | 102.1° |
C05 | C04 | C01 | H2 | 112.5° | 134.6° |
C04 | C05 | C06 | H5 | 179.8° | 179.7° |
C05 | C04 | C17 | H12 | 178.0° | 179.8° |
N03 | C05 | C04 | C01 | 1.1° | 0.5° |
C05 | N03 | C18 | C02 | 159.2° | 120.0° |
C05 | N03 | C02 | C01 | 13.1° | 27.2° |
C05 | N03 | C02 | H3 | 132.7° | 91.0° |
C05 | N03 | C02 | H4 | 106.5° | 145.6° |
N03 | C05 | C06 | H5 | 1.8° | 0.4° |
C05 | N03 | C18 | H13 | 180.0° | 60.1° |
C05 | N03 | C18 | H14 | 60.0° | 60.0° |
C05 | N03 | C18 | H15 | 60.0° | 180.0° |
C04 | C01 | C02 | N03 | 12.4° | 25.6° |
C04 | C01 | C02 | H1 | 119.4° | 118.3° |
C04 | C01 | C02 | H2 | 119.4° | 118.5° |
C04 | C01 | H1 | H2 | 121.8° | 123.4° |
C04 | C01 | C02 | H3 | 132.0° | 92.6° |
C04 | C01 | C02 | H4 | 107.1° | 144.1° |
C01 | C04 | C17 | H12 | 1.0° | 0.2° |
C18 | N03 | C02 | C01 | 149.2° | 94.6° |
C18 | N03 | C02 | H3 | 29.6° | 147.2° |
C18 | N03 | C02 | H4 | 91.2° | 23.8° |
N03 | C18 | H13 | H14 | 120.0° | 120.1° |
N03 | C18 | H13 | H15 | 120.0° | 120.0° |
N03 | C18 | H14 | H15 | 120.0° | 120.0° |
N03 | C02 | C01 | H3 | 119.6° | 118.2° |
N03 | C02 | C01 | H4 | 119.6° | 118.5° |
N03 | C02 | C01 | H1 | 131.8° | 92.7° |
N03 | C02 | C01 | H2 | 106.9° | 144.1° |
N03 | C02 | H3 | H4 | 121.2° | 123.5° |
C02 | N03 | C18 | H13 | 20.8° | 59.9° |
C02 | N03 | C18 | H14 | 99.3° | 180.0° |
C02 | N03 | C18 | H15 | 140.8° | 60.0° |
C02 | C01 | H1 | H2 | 121.8° | 123.2° |
C01 | C02 | H3 | H4 | 121.2° | 123.3° |
H1 | C01 | C02 | H3 | 108.6° | 149.1° |
H1 | C01 | C02 | H4 | 12.3° | 25.8° |
H2 | C01 | C02 | H3 | 12.7° | 25.9° |
H2 | C01 | C02 | H4 | 133.5° | 97.4° |
H5 | C06 | C07 | H6 | 0.5° | 0.0° |
H8 | C12 | C13 | H9 | 122.2° | 24.8° |
H8 | C12 | C13 | H17 | 1.1° | 148.6° |
H9 | C13 | C14 | H10 | 1.7° | 24.6° |
H9 | C13 | C12 | H16 | 1.8° | 97.1° |
H9 | C13 | C14 | H18 | 122.3° | 98.0° |
H10 | C14 | C13 | H17 | 119.4° | 148.4° |
H13 | C18 | H14 | H15 | 120.0° | 119.9° |
H16 | C12 | C13 | H17 | 119.2° | 26.7° |
H17 | C13 | C14 | H18 | 1.3° | 25.8° |