TVO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | C08 | sing | 1.53Å | 1.51Å | |
C09 | C10 | sing | 1.51Å | 1.44Å | |
C08 | N07 | sing | 1.47Å | 1.39Å | |
C11 | C10 | doub | 1.39Å | 1.46Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
C03 | N04 | sing | 1.48Å | 1.56Å | |
C03 | C02 | sing | 1.55Å | 1.34Å | |
N04 | C05 | sing | 1.47Å | 1.54Å | |
C02 | O01 | sing | 1.43Å | 1.45Å | |
C02 | C06 | sing | 1.55Å | 1.64Å | |
C10 | C15 | sing | 1.38Å | 1.26Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
N07 | C06 | sing | 1.47Å | 1.38Å | |
N07 | C16 | sing | 1.47Å | 1.44Å | |
C15 | C16 | sing | 1.51Å | 1.58Å | |
C15 | C14 | doub | 1.39Å | 1.46Å | Aromatic |
C05 | C06 | sing | 1.54Å | 1.38Å | |
C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C02 | H2 | sing | 1.09Å | 1.10Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C05 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C08 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.09Å | 1.10Å | |
C09 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
N04 | H17 | sing | 1.01Å | 1.00Å | |
O01 | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C08 | C09 | C10 | 113.7° | 110.0° |
C09 | C08 | N07 | 112.1° | 108.5° |
C09 | C08 | H8 | 108.8° | 109.6° |
C09 | C08 | H9 | 108.8° | 109.8° |
C08 | C09 | H10 | 108.4° | 109.4° |
C08 | C09 | H11 | 108.4° | 109.4° |
C09 | C10 | C11 | 118.0° | 118.5° |
C09 | C10 | C15 | 122.0° | 121.6° |
C10 | C09 | H10 | 108.4° | 109.4° |
C10 | C09 | H11 | 108.4° | 109.4° |
C08 | N07 | C06 | 116.9° | 110.9° |
C08 | N07 | C16 | 113.9° | 110.2° |
N07 | C08 | H8 | 108.8° | 109.6° |
N07 | C08 | H9 | 108.8° | 109.7° |
C10 | C11 | C12 | 119.7° | 120.4° |
C11 | C10 | C15 | 119.9° | 119.8° |
C10 | C11 | H12 | 120.1° | 119.8° |
C11 | C12 | C13 | 120.3° | 119.8° |
C12 | C11 | H12 | 120.1° | 119.8° |
C11 | C12 | H13 | 119.9° | 120.1° |
N04 | C03 | C02 | 100.0° | 104.8° |
C03 | N04 | C05 | 102.8° | 108.6° |
N04 | C03 | H3 | 111.8° | 110.4° |
N04 | C03 | H4 | 111.8° | 110.4° |
C03 | N04 | H17 | 111.1° | 111.0° |
C03 | C02 | O01 | 114.8° | 111.0° |
C03 | C02 | C06 | 108.5° | 101.6° |
C03 | C02 | H2 | 109.8° | 111.0° |
C02 | C03 | H3 | 111.8° | 110.4° |
C02 | C03 | H4 | 111.8° | 110.3° |
N04 | C05 | C06 | 108.8° | 107.3° |
N04 | C05 | H5 | 109.6° | 109.9° |
N04 | C05 | H6 | 109.6° | 110.0° |
C05 | N04 | H17 | 111.1° | 111.0° |
O01 | C02 | C06 | 109.1° | 111.0° |
O01 | C02 | H2 | 108.3° | 110.9° |
C02 | O01 | H20 | 109.5° | 114.1° |
C02 | C06 | N07 | 114.4° | 110.7° |
C02 | C06 | C05 | 102.2° | 103.0° |
C06 | C02 | H2 | 106.1° | 111.0° |
C02 | C06 | H7 | 106.7° | 110.7° |
C10 | C15 | C16 | 122.1° | 121.9° |
C10 | C15 | C14 | 120.4° | 119.7° |
C12 | C13 | C14 | 120.2° | 119.9° |
C12 | C13 | H1 | 119.9° | 120.0° |
C13 | C12 | H13 | 119.8° | 120.1° |
C06 | N07 | C16 | 113.6° | 111.0° |
N07 | C06 | C05 | 113.2° | 110.7° |
N07 | C06 | H7 | 110.0° | 110.7° |
N07 | C16 | C15 | 111.5° | 110.4° |
N07 | C16 | H15 | 108.9° | 109.2° |
N07 | C16 | H16 | 109.0° | 109.2° |
C16 | C15 | C14 | 117.5° | 118.4° |
C15 | C16 | H15 | 109.0° | 109.3° |
C15 | C16 | H16 | 109.0° | 109.3° |
C15 | C14 | C13 | 119.5° | 120.4° |
C15 | C14 | H14 | 120.3° | 119.8° |
C06 | C05 | H5 | 109.6° | 109.9° |
C06 | C05 | H6 | 109.7° | 109.9° |
C05 | C06 | H7 | 110.0° | 110.7° |
C14 | C13 | H1 | 119.9° | 120.1° |
C13 | C14 | H14 | 120.3° | 119.8° |
H3 | C03 | H4 | 109.5° | 110.4° |
H5 | C05 | H6 | 109.5° | 109.9° |
H8 | C08 | H9 | 109.5° | 109.7° |
H10 | C09 | H11 | 109.5° | 109.3° |
H15 | C16 | H16 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C08 | C09 | C10 | H10 | 120.6° | 120.1° |
C08 | C09 | C10 | H11 | 120.6° | 120.2° |
C09 | C08 | N07 | H8 | 120.4° | 119.7° |
C09 | C08 | N07 | H9 | 120.4° | 119.9° |
C08 | C09 | C10 | C11 | 163.4° | 163.5° |
C08 | C09 | C10 | C15 | 17.0° | 16.7° |
C09 | C08 | N07 | C06 | 165.7° | 165.3° |
C09 | C08 | N07 | C16 | 58.5° | 71.3° |
C09 | C08 | H8 | H9 | 118.8° | 120.6° |
C08 | C09 | H10 | H11 | 118.1° | 119.8° |
C10 | C09 | C08 | N07 | 46.2° | 50.3° |
C09 | C10 | C11 | C15 | 179.5° | 179.8° |
C09 | C10 | C11 | C12 | 179.6° | 179.6° |
C09 | C10 | C15 | C16 | 0.1° | 0.3° |
C09 | C10 | C15 | C14 | 179.5° | 179.7° |
C10 | C09 | C08 | H8 | 74.2° | 69.4° |
C10 | C09 | C08 | H9 | 166.6° | 170.1° |
C10 | C09 | H10 | H11 | 118.1° | 119.7° |
C09 | C10 | C11 | H12 | 0.4° | 0.3° |
C08 | N07 | C06 | C02 | 50.8° | 67.0° |
C08 | N07 | C06 | C16 | 135.8° | 122.9° |
C08 | N07 | C16 | C15 | 40.0° | 52.6° |
C08 | N07 | C06 | C05 | 65.7° | 179.4° |
C08 | N07 | C06 | H7 | 170.8° | 56.3° |
N07 | C08 | H8 | H9 | 118.8° | 120.4° |
N07 | C08 | C09 | H10 | 74.4° | 170.5° |
N07 | C08 | C09 | H11 | 166.9° | 69.8° |
C08 | N07 | C16 | H15 | 80.3° | 172.9° |
C08 | N07 | C16 | H16 | 160.3° | 67.6° |
C10 | C11 | C12 | H12 | 180.0° | 179.8° |
C10 | C11 | C12 | C13 | 0.2° | 0.1° |
C11 | C10 | C15 | C16 | 179.6° | 179.9° |
C11 | C10 | C15 | C14 | 0.1° | 0.1° |
C11 | C10 | C09 | H10 | 75.9° | 43.3° |
C11 | C10 | C09 | H11 | 42.8° | 76.4° |
C10 | C11 | C12 | H13 | 179.8° | 180.0° |
C12 | C11 | C10 | C15 | 0.0° | 0.3° |
C11 | C12 | C13 | H13 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.5° | 0.2° |
C11 | C12 | C13 | H1 | 179.5° | 179.9° |
N04 | C03 | C02 | H3 | 118.4° | 118.8° |
N04 | C03 | C02 | H4 | 118.4° | 118.8° |
C03 | N04 | C05 | H17 | 118.9° | 122.2° |
N04 | C03 | C02 | O01 | 161.2° | 155.2° |
N04 | C03 | C02 | C06 | 38.9° | 37.1° |
C03 | N04 | C05 | C06 | 27.4° | 1.0° |
N04 | C03 | C02 | H2 | 76.6° | 81.0° |
N04 | C03 | H3 | H4 | 124.4° | 122.4° |
C03 | N04 | C05 | H5 | 92.5° | 120.4° |
C03 | N04 | C05 | H6 | 147.3° | 118.5° |
C02 | C03 | N04 | C05 | 40.9° | 24.1° |
C03 | C02 | O01 | C06 | 121.9° | 112.3° |
C03 | C02 | O01 | H2 | 123.0° | 123.8° |
C03 | C02 | C06 | H2 | 117.9° | 118.1° |
C03 | C02 | C06 | N07 | 146.2° | 154.0° |
C03 | C02 | C06 | C05 | 23.5° | 35.6° |
C02 | C03 | H3 | H4 | 124.4° | 122.3° |
C03 | C02 | C06 | H7 | 91.9° | 82.7° |
C02 | C03 | N04 | H17 | 159.9° | 146.4° |
C03 | C02 | O01 | H20 | 180.0° | 67.8° |
N04 | C05 | C06 | C02 | 4.9° | 22.3° |
N04 | C05 | C06 | N07 | 118.6° | 140.7° |
N04 | C05 | C06 | H5 | 119.9° | 119.4° |
N04 | C05 | C06 | H6 | 119.9° | 119.6° |
C05 | N04 | C03 | H3 | 159.4° | 94.7° |
C05 | N04 | C03 | H4 | 77.5° | 142.9° |
N04 | C05 | H5 | H6 | 120.3° | 121.2° |
N04 | C05 | C06 | H7 | 117.9° | 96.1° |
O01 | C02 | C06 | H2 | 116.5° | 123.8° |
O01 | C02 | C06 | N07 | 88.2° | 87.9° |
O01 | C02 | C06 | C05 | 149.1° | 153.7° |
O01 | C02 | C03 | H3 | 80.4° | 36.4° |
O01 | C02 | C03 | H4 | 42.8° | 86.0° |
O01 | C02 | C06 | H7 | 33.7° | 35.3° |
C02 | C06 | N07 | C05 | 116.5° | 113.6° |
C02 | C06 | N07 | H7 | 120.1° | 123.2° |
C02 | C06 | N07 | C16 | 85.1° | 170.1° |
C02 | C06 | C05 | H7 | 113.0° | 118.4° |
C06 | C02 | C03 | H3 | 157.4° | 81.8° |
C06 | C02 | C03 | H4 | 79.5° | 155.9° |
C02 | C06 | C05 | H5 | 114.9° | 97.1° |
C02 | C06 | C05 | H6 | 124.8° | 141.8° |
C06 | C02 | O01 | H20 | 58.1° | 180.0° |
C10 | C15 | C16 | N07 | 10.4° | 17.5° |
C10 | C15 | C16 | C14 | 179.6° | 180.0° |
C10 | C15 | C14 | C13 | 0.4° | 0.2° |
C15 | C10 | C09 | H10 | 103.6° | 136.9° |
C15 | C10 | C09 | H11 | 137.7° | 103.4° |
C15 | C10 | C11 | H12 | 180.0° | 179.9° |
C10 | C15 | C14 | H14 | 179.6° | 179.8° |
C10 | C15 | C16 | H15 | 109.9° | 137.7° |
C10 | C15 | C16 | H16 | 130.7° | 102.6° |
C12 | C13 | C14 | C15 | 0.6° | 0.3° |
C12 | C13 | C14 | H1 | 180.0° | 179.7° |
C13 | C12 | C11 | H12 | 179.8° | 180.0° |
C12 | C13 | C14 | H14 | 179.3° | 180.0° |
C06 | N07 | C16 | C15 | 177.2° | 176.0° |
N07 | C06 | C05 | H7 | 123.4° | 123.2° |
N07 | C06 | C02 | H2 | 28.3° | 35.9° |
N07 | C06 | C05 | H5 | 121.5° | 21.3° |
N07 | C06 | C05 | H6 | 1.3° | 99.7° |
C06 | N07 | C08 | H8 | 73.9° | 75.0° |
C06 | N07 | C08 | H9 | 45.3° | 45.4° |
C06 | N07 | C16 | H15 | 56.9° | 63.8° |
C06 | N07 | C16 | H16 | 62.5° | 55.8° |
N07 | C16 | C15 | H15 | 120.3° | 120.2° |
N07 | C16 | C15 | H16 | 120.3° | 120.1° |
N07 | C16 | C15 | C14 | 169.2° | 162.5° |
C16 | N07 | C06 | C05 | 158.4° | 56.4° |
C16 | N07 | C06 | H7 | 35.0° | 66.7° |
C16 | N07 | C08 | H8 | 61.9° | 48.3° |
C16 | N07 | C08 | H9 | 178.9° | 168.8° |
N07 | C16 | H15 | H16 | 119.0° | 119.4° |
C16 | C15 | C14 | C13 | 180.0° | 179.8° |
C16 | C15 | C14 | H14 | 0.0° | 0.1° |
C15 | C16 | H15 | H16 | 119.1° | 119.6° |
C15 | C14 | C13 | H14 | 180.0° | 179.7° |
C15 | C14 | C13 | H1 | 179.4° | 180.0° |
C14 | C15 | C16 | H15 | 70.5° | 42.2° |
C14 | C15 | C16 | H16 | 48.9° | 77.4° |
C05 | C06 | C02 | H2 | 94.4° | 82.5° |
C06 | C05 | H5 | H6 | 120.4° | 121.0° |
C06 | C05 | N04 | H17 | 146.3° | 123.3° |
C14 | C13 | C12 | H13 | 179.5° | 179.7° |
H1 | C13 | C12 | H13 | 0.5° | 0.0° |
H1 | C13 | C14 | H14 | 0.7° | 0.3° |
H2 | C02 | C03 | H3 | 41.8° | 160.1° |
H2 | C02 | C03 | H4 | 165.0° | 37.8° |
H2 | C02 | C06 | H7 | 150.2° | 159.2° |
H2 | C02 | O01 | H20 | 57.0° | 56.1° |
H3 | C03 | N04 | H17 | 81.7° | 27.6° |
H4 | C03 | N04 | H17 | 41.4° | 94.8° |
H5 | C05 | C06 | H7 | 1.9° | 144.5° |
H5 | C05 | N04 | H17 | 26.4° | 117.3° |
H6 | C05 | C06 | H7 | 122.2° | 23.4° |
H6 | C05 | N04 | H17 | 93.7° | 3.8° |
H8 | C08 | C09 | H10 | 165.2° | 50.8° |
H8 | C08 | C09 | H11 | 46.5° | 170.5° |
H9 | C08 | C09 | H10 | 46.0° | 69.7° |
H9 | C08 | C09 | H11 | 72.7° | 50.0° |
H12 | C11 | C12 | H13 | 0.2° | 0.2° |