V91
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C10 | N09 | sing | 1.35Å | 1.45Å | |
C10 | O12 | doub | 1.21Å | 1.18Å | |
C13 | C14 | sing | 1.54Å | 1.49Å | |
C13 | N07 | sing | 1.47Å | 1.49Å | |
C15 | C14 | sing | 1.54Å | 1.48Å | |
C15 | N07 | sing | 1.48Å | 1.49Å | |
C21 | C22 | sing | 1.54Å | 1.32Å | |
C21 | C11 | sing | 1.54Å | 1.65Å | |
C22 | C23 | sing | 1.54Å | 1.58Å | |
C01 | C02 | doub | 1.37Å | 1.45Å | Aromatic |
C01 | C06 | sing | 1.46Å | 1.52Å | |
C01 | S05 | sing | 1.76Å | 1.55Å | Aromatic |
C02 | C03 | sing | 1.37Å | 1.60Å | Aromatic |
C03 | C04 | doub | 1.36Å | 1.45Å | Aromatic |
C04 | N09 | sing | 1.39Å | 1.46Å | |
C04 | S05 | sing | 1.71Å | 1.56Å | Aromatic |
C06 | N07 | sing | 1.35Å | 1.45Å | |
C06 | O08 | doub | 1.22Å | 1.18Å | |
C11 | N24 | sing | 1.48Å | 1.33Å | |
C14 | C16 | sing | 1.51Å | 1.53Å | |
C16 | N20 | doub | 1.29Å | 1.42Å | Aromatic |
C16 | S17 | sing | 1.71Å | 1.54Å | Aromatic |
C18 | C19 | doub | 1.34Å | 1.44Å | Aromatic |
C18 | S17 | sing | 1.76Å | 1.51Å | Aromatic |
C19 | N20 | sing | 1.32Å | 1.57Å | Aromatic |
C23 | N24 | sing | 1.49Å | 1.56Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C21 | H5 | sing | 1.09Å | 1.10Å | |
C21 | H6 | sing | 1.09Å | 1.10Å | |
C22 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C02 | H9 | sing | 1.08Å | 1.08Å | |
C03 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C19 | H16 | sing | 1.08Å | 1.08Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
N09 | H19 | sing | 0.97Å | 1.00Å | |
N24 | H20 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C10 | N09 | 119.4° | 120.0° |
C11 | C10 | O12 | 118.7° | 120.0° |
C10 | C11 | C21 | 134.9° | 110.4° |
C10 | C11 | N24 | 112.0° | 110.4° |
C10 | C11 | H11 | 99.7° | 110.3° |
N09 | C10 | O12 | 121.9° | 120.0° |
C10 | N09 | C04 | 124.1° | 120.0° |
C10 | N09 | H19 | 118.0° | 120.0° |
C14 | C13 | N07 | 89.9° | 86.1° |
C13 | C14 | C15 | 89.9° | 86.3° |
C13 | C14 | C16 | 129.6° | 113.8° |
C14 | C13 | H1 | 114.1° | 113.8° |
C14 | C13 | H2 | 114.1° | 113.8° |
C13 | C14 | H12 | 95.9° | 113.7° |
C13 | N07 | C15 | 89.6° | 91.0° |
C13 | N07 | C06 | 136.5° | 134.5° |
N07 | C13 | H1 | 114.1° | 113.8° |
N07 | C13 | H2 | 114.1° | 113.8° |
C14 | C15 | N07 | 90.3° | 86.1° |
C15 | C14 | C16 | 137.0° | 113.7° |
C14 | C15 | H3 | 114.0° | 113.8° |
C14 | C15 | H4 | 114.0° | 113.8° |
C15 | C14 | H12 | 96.0° | 113.8° |
C15 | N07 | C06 | 133.9° | 134.5° |
N07 | C15 | H3 | 114.0° | 113.8° |
N07 | C15 | H4 | 114.0° | 113.7° |
C22 | C21 | C11 | 107.0° | 105.1° |
C21 | C22 | C23 | 106.2° | 105.1° |
C22 | C21 | H5 | 110.1° | 110.3° |
C22 | C21 | H6 | 110.1° | 110.4° |
C21 | C22 | H7 | 110.3° | 110.3° |
C21 | C22 | H8 | 110.3° | 110.3° |
C21 | C11 | N24 | 104.0° | 104.6° |
C11 | C21 | H5 | 110.1° | 110.3° |
C11 | C21 | H6 | 110.1° | 110.3° |
C21 | C11 | H11 | 99.0° | 110.4° |
C22 | C23 | N24 | 104.7° | 104.6° |
C23 | C22 | H7 | 110.3° | 110.4° |
C23 | C22 | H8 | 110.3° | 110.3° |
C22 | C23 | H17 | 110.6° | 110.4° |
C22 | C23 | H18 | 110.6° | 110.4° |
C02 | C01 | C06 | 125.4° | 125.3° |
C02 | C01 | S05 | 108.2° | 109.4° |
C01 | C02 | C03 | 108.1° | 113.5° |
C01 | C02 | H9 | 126.0° | 123.3° |
C06 | C01 | S05 | 126.4° | 125.3° |
C01 | C06 | N07 | 118.0° | 120.0° |
C01 | C06 | O08 | 120.5° | 120.0° |
C01 | S05 | C04 | 107.6° | 91.6° |
C02 | C03 | C04 | 108.3° | 114.7° |
C03 | C02 | H9 | 125.9° | 123.2° |
C02 | C03 | H10 | 125.8° | 122.6° |
C03 | C04 | N09 | 124.0° | 124.6° |
C03 | C04 | S05 | 107.8° | 110.8° |
C04 | C03 | H10 | 125.8° | 122.6° |
N09 | C04 | S05 | 128.1° | 124.6° |
C04 | N09 | H19 | 118.0° | 120.0° |
N07 | C06 | O08 | 121.5° | 120.0° |
C11 | N24 | C23 | 104.4° | 104.2° |
N24 | C11 | H11 | 101.2° | 110.6° |
C11 | N24 | H20 | 110.7° | 111.0° |
C14 | C16 | N20 | 126.4° | 124.9° |
C14 | C16 | S17 | 125.5° | 124.9° |
C16 | C14 | H12 | 95.8° | 113.0° |
N20 | C16 | S17 | 108.2° | 110.1° |
C16 | N20 | C19 | 108.1° | 117.1° |
C16 | S17 | C18 | 107.6° | 90.3° |
C19 | C18 | S17 | 107.9° | 107.9° |
C18 | C19 | N20 | 108.2° | 114.5° |
C19 | C18 | H14 | 126.1° | 126.0° |
C18 | C19 | H16 | 125.9° | 122.8° |
S17 | C18 | H14 | 126.0° | 126.0° |
N20 | C19 | H16 | 125.9° | 122.8° |
N24 | C23 | H17 | 110.6° | 110.4° |
N24 | C23 | H18 | 110.6° | 110.4° |
C23 | N24 | H20 | 110.7° | 111.0° |
H1 | C13 | H2 | 109.5° | 113.0° |
H3 | C15 | H4 | 109.5° | 113.1° |
H5 | C21 | H6 | 109.5° | 110.3° |
H7 | C22 | H8 | 109.5° | 110.4° |
H17 | C23 | H18 | 109.5° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C10 | N09 | O12 | 179.3° | 179.7° |
C10 | C11 | C21 | C22 | 106.5° | 142.7° |
C10 | C11 | C21 | N24 | 142.5° | 118.8° |
C10 | C11 | C21 | H11 | 113.5° | 122.3° |
C11 | C10 | N09 | C04 | 179.2° | 180.0° |
C10 | C11 | N24 | H11 | 105.4° | 122.4° |
C10 | C11 | N24 | C23 | 116.9° | 158.3° |
C10 | C11 | C21 | H5 | 133.9° | 98.5° |
C10 | C11 | C21 | H6 | 13.1° | 23.7° |
C11 | C10 | N09 | H19 | 0.8° | 0.0° |
C10 | C11 | N24 | H20 | 123.9° | 82.2° |
N09 | C10 | C11 | C21 | 68.1° | 80.0° |
C10 | N09 | C04 | C03 | 173.6° | 180.0° |
C10 | N09 | C04 | H19 | 180.0° | 180.0° |
C10 | N09 | C04 | S05 | 7.5° | 0.3° |
N09 | C10 | C11 | N24 | 151.4° | 164.8° |
N09 | C10 | C11 | H11 | 45.1° | 42.3° |
O12 | C10 | C11 | C21 | 111.1° | 99.7° |
O12 | C10 | N09 | C04 | 0.1° | 0.3° |
O12 | C10 | C11 | N24 | 29.3° | 15.5° |
O12 | C10 | C11 | H11 | 135.6° | 138.0° |
O12 | C10 | N09 | H19 | 179.9° | 179.7° |
C14 | C13 | N07 | H1 | 116.5° | 114.3° |
C14 | C13 | N07 | H2 | 116.5° | 114.3° |
C13 | C14 | C15 | C16 | 158.9° | 114.4° |
C13 | C14 | C15 | H12 | 96.0° | 114.3° |
C14 | C13 | N07 | C15 | 4.4° | 24.6° |
C14 | C13 | N07 | C06 | 175.7° | 155.3° |
C13 | C14 | C16 | H12 | 102.6° | 131.6° |
C13 | C14 | C16 | N20 | 46.5° | 120.0° |
C13 | C14 | C16 | S17 | 134.1° | 59.7° |
C14 | C13 | H1 | H2 | 129.3° | 131.7° |
C13 | C14 | C15 | H3 | 112.2° | 137.9° |
C13 | C14 | C15 | H4 | 121.0° | 90.7° |
C13 | N07 | C15 | C06 | 179.9° | 180.0° |
C13 | N07 | C06 | C01 | 180.0° | 180.0° |
C13 | N07 | C06 | O08 | 0.1° | 0.1° |
N07 | C13 | C14 | C16 | 157.0° | 138.0° |
N07 | C13 | H1 | H2 | 129.3° | 131.8° |
C13 | N07 | C15 | H3 | 112.2° | 138.9° |
C13 | N07 | C15 | H4 | 121.0° | 89.7° |
N07 | C13 | C14 | H12 | 100.4° | 90.8° |
C14 | C15 | N07 | H3 | 116.6° | 114.3° |
C14 | C15 | N07 | H4 | 116.6° | 114.3° |
C14 | C15 | N07 | C06 | 175.7° | 155.3° |
C15 | C14 | C16 | H12 | 105.2° | 131.7° |
C15 | C14 | C16 | N20 | 105.7° | 143.3° |
C15 | C14 | C16 | S17 | 73.8° | 37.0° |
C15 | C14 | C13 | H1 | 120.9° | 90.7° |
C15 | C14 | C13 | H2 | 112.1° | 137.9° |
C14 | C15 | H3 | H4 | 129.1° | 131.8° |
C15 | N07 | C06 | C01 | 0.1° | 0.0° |
C15 | N07 | C06 | O08 | 179.8° | 180.0° |
N07 | C15 | C14 | C16 | 154.5° | 137.9° |
C15 | N07 | C13 | H1 | 120.9° | 89.7° |
C15 | N07 | C13 | H2 | 112.1° | 139.0° |
N07 | C15 | H3 | H4 | 129.1° | 131.7° |
N07 | C15 | C14 | H12 | 100.4° | 90.7° |
C22 | C21 | C11 | H5 | 119.6° | 118.9° |
C22 | C21 | C11 | H6 | 119.6° | 119.0° |
C21 | C22 | C23 | H7 | 119.5° | 118.8° |
C21 | C22 | C23 | H8 | 119.5° | 118.9° |
C22 | C21 | C11 | N24 | 36.0° | 23.9° |
C21 | C22 | C23 | N24 | 2.9° | 23.8° |
C22 | C21 | H5 | H6 | 121.2° | 122.2° |
C21 | C22 | H7 | H8 | 121.5° | 122.2° |
C22 | C21 | C11 | H11 | 140.0° | 95.1° |
C21 | C22 | C23 | H17 | 116.3° | 142.6° |
C21 | C22 | C23 | H18 | 122.2° | 95.0° |
C11 | C21 | C22 | C23 | 17.2° | 0.0° |
C21 | C11 | N24 | H11 | 102.3° | 118.9° |
C21 | C11 | N24 | C23 | 35.4° | 39.5° |
C11 | C21 | H5 | H6 | 121.1° | 122.2° |
C11 | C21 | C22 | H7 | 102.3° | 118.9° |
C11 | C21 | C22 | H8 | 136.7° | 118.9° |
C21 | C11 | N24 | H20 | 83.8° | 159.1° |
C22 | C23 | N24 | C11 | 26.5° | 39.5° |
C22 | C23 | N24 | H17 | 119.2° | 118.7° |
C22 | C23 | N24 | H18 | 119.2° | 118.8° |
C23 | C22 | C21 | H5 | 102.4° | 118.9° |
C23 | C22 | C21 | H6 | 136.8° | 118.9° |
C23 | C22 | H7 | H8 | 121.5° | 122.2° |
C22 | C23 | H17 | H18 | 122.2° | 122.4° |
C22 | C23 | N24 | H20 | 92.7° | 159.1° |
C02 | C01 | C06 | S05 | 179.3° | 179.7° |
C01 | C02 | C03 | H9 | 180.0° | 179.9° |
C01 | C02 | C03 | C04 | 0.1° | 0.1° |
C02 | C01 | S05 | C04 | 0.4° | 0.3° |
C02 | C01 | C06 | N07 | 34.5° | 180.0° |
C02 | C01 | C06 | O08 | 145.6° | 0.0° |
C01 | C02 | C03 | H10 | 179.9° | 180.0° |
C06 | C01 | C02 | C03 | 179.5° | 180.0° |
C06 | C01 | S05 | C04 | 179.7° | 179.9° |
C01 | C06 | N07 | O08 | 179.9° | 180.0° |
C06 | C01 | C02 | H9 | 0.5° | 0.1° |
S05 | C01 | C02 | C03 | 0.2° | 0.2° |
C01 | S05 | C04 | C03 | 0.4° | 0.4° |
C01 | S05 | C04 | N09 | 179.4° | 179.9° |
S05 | C01 | C06 | N07 | 144.7° | 0.3° |
S05 | C01 | C06 | O08 | 35.2° | 179.7° |
S05 | C01 | C02 | H9 | 179.8° | 179.7° |
C02 | C03 | C04 | H10 | 180.0° | 180.0° |
C02 | C03 | C04 | N09 | 179.4° | 180.0° |
C02 | C03 | C04 | S05 | 0.3° | 0.3° |
C03 | C04 | N09 | S05 | 178.9° | 179.7° |
C04 | C03 | C02 | H9 | 179.9° | 180.0° |
C03 | C04 | N09 | H19 | 6.4° | 0.0° |
N09 | C04 | C03 | H10 | 0.6° | 0.0° |
S05 | C04 | C03 | H10 | 179.7° | 179.7° |
S05 | C04 | N09 | H19 | 172.5° | 179.7° |
C06 | N07 | C13 | H1 | 59.2° | 90.4° |
C06 | N07 | C13 | H2 | 67.8° | 41.0° |
C06 | N07 | C15 | H3 | 67.7° | 41.0° |
C06 | N07 | C15 | H4 | 59.1° | 90.4° |
C11 | N24 | C23 | H20 | 119.2° | 119.6° |
N24 | C11 | C21 | H5 | 83.6° | 142.8° |
N24 | C11 | C21 | H6 | 155.6° | 95.1° |
C11 | N24 | C23 | H17 | 92.7° | 158.2° |
C11 | N24 | C23 | H18 | 145.7° | 79.3° |
C14 | C16 | N20 | S17 | 179.5° | 179.7° |
C14 | C16 | S17 | C18 | 179.7° | 180.0° |
C14 | C16 | N20 | C19 | 179.7° | 180.0° |
C16 | C14 | C13 | H1 | 40.5° | 23.7° |
C16 | C14 | C13 | H2 | 86.5° | 107.7° |
C16 | C14 | C15 | H3 | 88.9° | 107.8° |
C16 | C14 | C15 | H4 | 37.9° | 23.7° |
C16 | N20 | C19 | C18 | 0.1° | 0.1° |
N20 | C16 | S17 | C18 | 0.2° | 0.2° |
N20 | C16 | C14 | H12 | 149.1° | 11.6° |
C16 | N20 | C19 | H16 | 179.9° | 179.8° |
C16 | S17 | C18 | C19 | 0.1° | 0.2° |
S17 | C16 | N20 | C19 | 0.2° | 0.2° |
S17 | C16 | C14 | H12 | 31.5° | 168.7° |
C16 | S17 | C18 | H14 | 179.9° | 179.9° |
C19 | C18 | S17 | H14 | 180.0° | 179.9° |
C18 | C19 | N20 | H16 | 180.0° | 179.9° |
S17 | C18 | C19 | N20 | 0.0° | 0.1° |
S17 | C18 | C19 | H16 | 180.0° | 180.0° |
N20 | C19 | C18 | H14 | 180.0° | 180.0° |
N24 | C23 | C22 | H7 | 122.4° | 95.0° |
N24 | C23 | C22 | H8 | 116.6° | 142.7° |
C23 | N24 | C11 | H11 | 137.7° | 79.4° |
N24 | C23 | H17 | H18 | 122.2° | 122.4° |
H1 | C13 | C14 | H12 | 143.1° | 154.9° |
H2 | C13 | C14 | H12 | 16.1° | 23.6° |
H3 | C15 | C14 | H12 | 16.2° | 23.6° |
H4 | C15 | C14 | H12 | 143.0° | 155.0° |
H5 | C21 | C22 | H7 | 138.1° | 122.2° |
H5 | C21 | C22 | H8 | 17.1° | 0.0° |
H5 | C21 | C11 | H11 | 20.3° | 23.8° |
H6 | C21 | C22 | H7 | 17.3° | 0.0° |
H6 | C21 | C22 | H8 | 103.7° | 122.2° |
H6 | C21 | C11 | H11 | 100.4° | 146.0° |
H7 | C22 | C23 | H17 | 3.2° | 23.7° |
H7 | C22 | C23 | H18 | 118.3° | 146.2° |
H8 | C22 | C23 | H17 | 124.2° | 98.5° |
H8 | C22 | C23 | H18 | 2.7° | 24.0° |
H9 | C02 | C03 | H10 | 0.1° | 0.1° |
H11 | C11 | N24 | H20 | 18.5° | 40.2° |
H14 | C18 | C19 | H16 | 0.0° | 0.1° |
H17 | C23 | N24 | H20 | 148.1° | 82.2° |
H18 | C23 | N24 | H20 | 26.6° | 40.3° |