303
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N18 | C17 | doub | 1.30Å | 1.33Å | |
N18 | H18 | sing | 0.97Å | 1.02Å | |
C17 | N19 | sing | 1.38Å | 1.33Å | |
C17 | C4 | sing | 1.48Å | 1.48Å | |
N19 | H191 | sing | 0.97Å | 1.02Å | |
N19 | H192 | sing | 0.97Å | 1.02Å | |
C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
C4 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
C6 | C1 | sing | 1.42Å | 1.45Å | Aromatic |
C10 | C11 | sing | 1.36Å | 1.43Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | C12 | doub | 1.41Å | 1.44Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
C12 | C20 | sing | 1.48Å | 1.49Å | |
C13 | C1 | doub | 1.40Å | 1.46Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C1 | C2 | sing | 1.41Å | 1.46Å | Aromatic |
C2 | C3 | doub | 1.36Å | 1.44Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C20 | O21 | doub | 1.21Å | 1.23Å | |
C20 | N22 | sing | 1.35Å | 1.37Å | |
N22 | C23 | sing | 1.40Å | 1.39Å | |
N22 | H22 | sing | 0.97Å | 1.02Å | |
C23 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
C23 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
C28 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.10Å | |
C27 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
C27 | C35 | sing | 1.50Å | 1.53Å | |
C26 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
C26 | C32 | sing | 1.51Å | 1.52Å | |
C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | H25 | sing | 1.08Å | 1.10Å | |
C24 | H24 | sing | 1.08Å | 1.10Å | |
C32 | C33 | sing | 1.53Å | 1.53Å | |
C32 | H321 | sing | 1.09Å | 1.12Å | |
C32 | H322 | sing | 1.09Å | 1.11Å | |
C33 | N34 | sing | 1.47Å | 1.46Å | |
C33 | H331 | sing | 1.09Å | 1.12Å | |
C33 | H332 | sing | 1.09Å | 1.12Å | |
N34 | C35 | sing | 1.46Å | 1.47Å | |
N34 | H34 | sing | 1.01Å | 1.02Å | |
C35 | C40 | sing | 1.53Å | 1.54Å | |
C35 | H35 | sing | 1.09Å | 1.12Å | |
C40 | C42 | sing | 1.53Å | 1.55Å | |
C40 | C46 | sing | 1.53Å | 1.53Å | |
C40 | H40 | sing | 1.09Å | 1.12Å | |
C42 | H421 | sing | 1.09Å | 1.11Å | |
C42 | H422 | sing | 1.09Å | 1.12Å | |
C42 | H423 | sing | 1.09Å | 1.12Å | |
C46 | H461 | sing | 1.09Å | 1.11Å | |
C46 | H462 | sing | 1.09Å | 1.12Å | |
C46 | H463 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | N18 | H18 | 119.1° | 120.0° |
N18 | C17 | N19 | 118.4° | 119.9° |
N18 | C17 | C4 | 121.1° | 120.0° |
N19 | C17 | C4 | 120.6° | 120.1° |
C17 | N19 | H191 | 118.3° | 120.1° |
C17 | N19 | H192 | 109.0° | 119.9° |
C17 | C4 | C5 | 118.3° | 119.7° |
C17 | C4 | C3 | 123.6° | 119.7° |
H191 | N19 | H192 | 109.0° | 119.9° |
C5 | C4 | C3 | 118.0° | 120.6° |
C4 | C5 | C6 | 123.8° | 119.5° |
C4 | C5 | H5 | 118.4° | 120.2° |
C4 | C3 | C2 | 118.7° | 120.8° |
C4 | C3 | H3 | 120.7° | 119.6° |
C6 | C5 | H5 | 117.8° | 120.3° |
C5 | C6 | C10 | 120.8° | 120.9° |
C5 | C6 | C1 | 119.4° | 119.4° |
C10 | C6 | C1 | 119.8° | 119.7° |
C6 | C10 | C11 | 121.6° | 120.0° |
C6 | C10 | H10 | 119.4° | 120.0° |
C6 | C1 | C13 | 118.1° | 119.5° |
C6 | C1 | C2 | 116.4° | 119.7° |
C11 | C10 | H10 | 119.0° | 120.0° |
C10 | C11 | C12 | 120.4° | 120.9° |
C10 | C11 | H11 | 119.5° | 119.6° |
C12 | C11 | H11 | 120.1° | 119.6° |
C11 | C12 | C13 | 118.7° | 120.5° |
C11 | C12 | C20 | 114.0° | 119.8° |
C13 | C12 | C20 | 127.3° | 119.8° |
C12 | C13 | C1 | 121.3° | 119.5° |
C12 | C13 | H13 | 119.0° | 120.2° |
C12 | C20 | O21 | 120.5° | 120.0° |
C12 | C20 | N22 | 117.6° | 120.0° |
C1 | C13 | H13 | 119.6° | 120.2° |
C13 | C1 | C2 | 125.4° | 120.9° |
C1 | C2 | C3 | 123.6° | 120.0° |
C1 | C2 | H2 | 119.0° | 120.0° |
C3 | C2 | H2 | 117.4° | 120.0° |
C2 | C3 | H3 | 120.6° | 119.5° |
O21 | C20 | N22 | 122.0° | 120.1° |
C20 | N22 | C23 | 126.7° | 120.0° |
C20 | N22 | H22 | 115.9° | 120.0° |
C23 | N22 | H22 | 117.4° | 120.0° |
N22 | C23 | C28 | 124.5° | 120.1° |
N22 | C23 | C24 | 117.0° | 120.1° |
C28 | C23 | C24 | 118.5° | 119.8° |
C23 | C28 | C27 | 120.9° | 120.3° |
C23 | C28 | H28 | 119.7° | 119.9° |
C23 | C24 | C25 | 121.6° | 119.8° |
C23 | C24 | H24 | 119.7° | 120.1° |
C27 | C28 | H28 | 119.4° | 119.8° |
C28 | C27 | C26 | 119.1° | 119.7° |
C28 | C27 | C35 | 121.9° | 118.8° |
C26 | C27 | C35 | 119.1° | 121.5° |
C27 | C26 | C25 | 120.2° | 120.2° |
C27 | C26 | C32 | 120.8° | 120.9° |
C27 | C35 | N34 | 113.5° | 110.8° |
C27 | C35 | C40 | 114.4° | 109.2° |
C27 | C35 | H35 | 102.5° | 109.2° |
C25 | C26 | C32 | 118.9° | 118.9° |
C26 | C25 | C24 | 119.4° | 120.3° |
C26 | C25 | H25 | 120.5° | 119.9° |
C26 | C32 | C33 | 111.9° | 109.5° |
C26 | C32 | H321 | 111.3° | 109.5° |
C26 | C32 | H322 | 111.3° | 109.5° |
C24 | C25 | H25 | 120.1° | 119.8° |
C25 | C24 | H24 | 118.8° | 120.1° |
C33 | C32 | H321 | 111.3° | 109.5° |
C33 | C32 | H322 | 111.3° | 109.5° |
C32 | C33 | N34 | 106.8° | 108.7° |
C32 | C33 | H331 | 113.2° | 109.6° |
C32 | C33 | H332 | 113.2° | 109.6° |
H321 | C32 | H322 | 99.0° | 109.5° |
N34 | C33 | H331 | 113.3° | 109.6° |
N34 | C33 | H332 | 113.3° | 109.6° |
C33 | N34 | C35 | 112.7° | 106.7° |
C33 | N34 | H34 | 111.0° | 106.7° |
H331 | C33 | H332 | 97.2° | 109.7° |
C35 | N34 | H34 | 111.0° | 106.7° |
N34 | C35 | C40 | 108.4° | 109.3° |
N34 | C35 | H35 | 109.3° | 109.2° |
C40 | C35 | H35 | 108.4° | 109.2° |
C35 | C40 | C42 | 114.2° | 109.5° |
C35 | C40 | C46 | 112.2° | 109.4° |
C35 | C40 | H40 | 105.9° | 109.5° |
C42 | C40 | C46 | 114.4° | 109.5° |
C42 | C40 | H40 | 103.2° | 109.4° |
C40 | C42 | H421 | 114.2° | 109.5° |
C40 | C42 | H422 | 110.4° | 109.5° |
C40 | C42 | H423 | 110.4° | 109.4° |
C46 | C40 | H40 | 105.6° | 109.5° |
C40 | C46 | H461 | 112.2° | 109.5° |
C40 | C46 | H462 | 111.2° | 109.5° |
C40 | C46 | H463 | 111.2° | 109.5° |
H421 | C42 | H422 | 110.6° | 109.4° |
H421 | C42 | H423 | 110.5° | 109.5° |
H422 | C42 | H423 | 99.8° | 109.5° |
H461 | C46 | H462 | 111.2° | 109.4° |
H461 | C46 | H463 | 111.2° | 109.5° |
H462 | C46 | H463 | 99.1° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N18 | C17 | N19 | C4 | 179.2° | 179.9° |
N18 | C17 | N19 | H191 | 180.0° | 0.1° |
N18 | C17 | N19 | H192 | 54.7° | 180.0° |
N18 | C17 | C4 | C5 | 153.4° | 0.1° |
N18 | C17 | C4 | C3 | 23.2° | 180.0° |
H18 | N18 | C17 | N19 | 21.3° | 0.0° |
H18 | N18 | C17 | C4 | 159.6° | 179.9° |
C17 | N19 | H191 | H192 | 125.2° | 180.0° |
N19 | C17 | C4 | C5 | 25.7° | 180.0° |
N19 | C17 | C4 | C3 | 157.7° | 0.1° |
C4 | C17 | N19 | H191 | 0.8° | 180.0° |
C4 | C17 | N19 | H192 | 124.4° | 0.1° |
C17 | C4 | C5 | C3 | 176.8° | 179.9° |
C17 | C4 | C5 | C6 | 175.9° | 179.9° |
C17 | C4 | C5 | H5 | 4.1° | 0.1° |
C17 | C4 | C3 | C2 | 175.4° | 180.0° |
C17 | C4 | C3 | H3 | 4.6° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C10 | 179.9° | 180.0° |
C4 | C5 | C6 | C1 | 0.2° | 0.1° |
C5 | C4 | C3 | C2 | 1.2° | 0.1° |
C5 | C4 | C3 | H3 | 178.8° | 180.0° |
C3 | C4 | C5 | C6 | 0.8° | 0.0° |
C3 | C4 | C5 | H5 | 179.2° | 180.0° |
C4 | C3 | C2 | C1 | 0.6° | 0.1° |
C4 | C3 | C2 | H3 | 180.0° | 179.9° |
C4 | C3 | C2 | H2 | 179.4° | 180.0° |
C5 | C6 | C10 | C1 | 179.9° | 179.9° |
C5 | C6 | C10 | C11 | 180.0° | 180.0° |
C5 | C6 | C10 | H10 | 0.1° | 0.0° |
C5 | C6 | C1 | C13 | 179.8° | 179.8° |
C5 | C6 | C1 | C2 | 0.7° | 0.1° |
H5 | C5 | C6 | C10 | 0.1° | 0.0° |
H5 | C5 | C6 | C1 | 179.8° | 179.9° |
C6 | C10 | C11 | H10 | 180.0° | 180.0° |
C6 | C10 | C11 | C12 | 0.3° | 0.0° |
C6 | C10 | C11 | H11 | 179.6° | 180.0° |
C10 | C6 | C1 | C13 | 0.3° | 0.3° |
C10 | C6 | C1 | C2 | 179.4° | 180.0° |
C1 | C6 | C10 | C11 | 0.1° | 0.1° |
C1 | C6 | C10 | H10 | 179.9° | 180.0° |
C6 | C1 | C13 | C12 | 0.1° | 0.5° |
C6 | C1 | C13 | C2 | 179.0° | 179.7° |
C6 | C1 | C13 | H13 | 179.9° | 179.7° |
C6 | C1 | C2 | C3 | 0.4° | 0.0° |
C6 | C1 | C2 | H2 | 179.7° | 180.0° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.5° | 0.2° |
C10 | C11 | C12 | C20 | 178.5° | 179.9° |
H10 | C10 | C11 | C12 | 179.6° | 180.0° |
H10 | C10 | C11 | H11 | 0.4° | 0.0° |
C11 | C12 | C13 | C20 | 178.9° | 179.8° |
C11 | C12 | C13 | C1 | 0.3° | 0.5° |
C11 | C12 | C13 | H13 | 179.7° | 179.7° |
C11 | C12 | C20 | O21 | 26.1° | 179.9° |
C11 | C12 | C20 | N22 | 152.9° | 0.1° |
H11 | C11 | C12 | C13 | 179.5° | 179.8° |
H11 | C11 | C12 | C20 | 1.5° | 0.1° |
C12 | C13 | C1 | H13 | 180.0° | 179.8° |
C12 | C13 | C1 | C2 | 179.1° | 179.8° |
C13 | C12 | C20 | O21 | 154.9° | 0.2° |
C13 | C12 | C20 | N22 | 26.0° | 179.7° |
C20 | C12 | C13 | C1 | 178.6° | 179.7° |
C20 | C12 | C13 | H13 | 1.4° | 0.1° |
C12 | C20 | O21 | N22 | 179.0° | 180.0° |
C12 | C20 | N22 | C23 | 168.2° | 174.4° |
C12 | C20 | N22 | H22 | 11.8° | 5.4° |
C13 | C1 | C2 | C3 | 179.4° | 179.7° |
C13 | C1 | C2 | H2 | 0.7° | 0.2° |
H13 | C13 | C1 | C2 | 0.9° | 0.0° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | H3 | 179.4° | 180.0° |
H2 | C2 | C3 | H3 | 0.6° | 0.1° |
O21 | C20 | N22 | C23 | 10.8° | 5.6° |
O21 | C20 | N22 | H22 | 169.1° | 174.5° |
C20 | N22 | C23 | H22 | 179.9° | 179.9° |
C20 | N22 | C23 | C28 | 34.8° | 142.7° |
C20 | N22 | C23 | C24 | 147.5° | 37.3° |
N22 | C23 | C28 | C24 | 177.7° | 180.0° |
N22 | C23 | C28 | C27 | 176.3° | 179.9° |
N22 | C23 | C28 | H28 | 3.7° | 0.0° |
N22 | C23 | C24 | C25 | 172.3° | 180.0° |
N22 | C23 | C24 | H24 | 7.6° | 0.0° |
H22 | N22 | C23 | C28 | 145.2° | 37.4° |
H22 | N22 | C23 | C24 | 32.5° | 142.6° |
C23 | C28 | C27 | H28 | 180.0° | 180.0° |
C23 | C28 | C27 | C26 | 4.0° | 0.1° |
C23 | C28 | C27 | C35 | 175.0° | 179.9° |
C28 | C23 | C24 | C25 | 5.5° | 0.1° |
C28 | C23 | C24 | H24 | 174.5° | 180.0° |
C24 | C23 | C28 | C27 | 1.4° | 0.1° |
C24 | C23 | C28 | H28 | 178.6° | 179.9° |
C23 | C24 | C25 | C26 | 4.2° | 0.0° |
C23 | C24 | C25 | H24 | 180.0° | 180.0° |
C23 | C24 | C25 | H25 | 175.8° | 180.0° |
C28 | C27 | C26 | C35 | 179.0° | 179.8° |
C28 | C27 | C26 | C25 | 5.4° | 0.0° |
C28 | C27 | C26 | C32 | 174.6° | 180.0° |
C28 | C27 | C35 | N34 | 172.0° | 159.5° |
C28 | C27 | C35 | C40 | 46.9° | 39.1° |
C28 | C27 | C35 | H35 | 70.2° | 80.2° |
H28 | C28 | C27 | C26 | 176.0° | 180.0° |
H28 | C28 | C27 | C35 | 5.0° | 0.1° |
C27 | C26 | C25 | C32 | 180.0° | 179.9° |
C27 | C26 | C25 | C24 | 1.4° | 0.0° |
C27 | C26 | C25 | H25 | 178.6° | 180.0° |
C27 | C26 | C32 | C33 | 17.0° | 15.4° |
C27 | C26 | C32 | H321 | 142.3° | 104.6° |
C27 | C26 | C32 | H322 | 108.3° | 135.5° |
C26 | C27 | C35 | N34 | 7.0° | 20.7° |
C26 | C27 | C35 | C40 | 132.1° | 141.1° |
C26 | C27 | C35 | H35 | 110.8° | 99.6° |
C35 | C27 | C26 | C25 | 173.6° | 179.9° |
C35 | C27 | C26 | C32 | 6.4° | 0.2° |
C27 | C35 | N34 | C33 | 46.0° | 56.4° |
C27 | C35 | N34 | C40 | 128.3° | 120.4° |
C27 | C35 | N34 | H35 | 113.8° | 120.3° |
C27 | C35 | N34 | H34 | 79.3° | 170.2° |
C27 | C35 | C40 | H35 | 113.7° | 119.3° |
C27 | C35 | C40 | C42 | 68.9° | 179.3° |
C27 | C35 | C40 | C46 | 158.7° | 60.7° |
C27 | C35 | C40 | H40 | 44.0° | 59.3° |
C26 | C25 | C24 | H25 | 180.0° | 180.0° |
C26 | C25 | C24 | H24 | 175.9° | 180.0° |
C25 | C26 | C32 | C33 | 163.0° | 164.6° |
C25 | C26 | C32 | H321 | 37.7° | 75.4° |
C25 | C26 | C32 | H322 | 71.7° | 44.6° |
C32 | C26 | C25 | C24 | 178.6° | 179.9° |
C32 | C26 | C25 | H25 | 1.4° | 0.1° |
C26 | C32 | C33 | H321 | 125.3° | 120.0° |
C26 | C32 | C33 | H322 | 125.3° | 120.0° |
C26 | C32 | H321 | H322 | 117.2° | 120.0° |
C26 | C32 | C33 | N34 | 52.6° | 51.8° |
C26 | C32 | C33 | H331 | 72.7° | 171.7° |
C26 | C32 | C33 | H332 | 178.0° | 67.9° |
H25 | C25 | C24 | H24 | 4.1° | 0.1° |
C33 | C32 | H321 | H322 | 117.2° | 120.0° |
C32 | C33 | N34 | H331 | 125.3° | 119.8° |
C32 | C33 | N34 | H332 | 125.3° | 119.8° |
C32 | C33 | H331 | H332 | 119.1° | 120.4° |
C32 | C33 | N34 | C35 | 69.2° | 74.6° |
C32 | C33 | N34 | H34 | 56.1° | 171.7° |
H321 | C32 | C33 | N34 | 177.9° | 68.2° |
H321 | C32 | C33 | H331 | 52.6° | 51.7° |
H321 | C32 | C33 | H332 | 56.8° | 172.1° |
H322 | C32 | C33 | N34 | 72.7° | 171.8° |
H322 | C32 | C33 | H331 | 162.0° | 68.3° |
H322 | C32 | C33 | H332 | 52.7° | 52.1° |
N34 | C33 | H331 | H332 | 119.2° | 120.4° |
C33 | N34 | C35 | H34 | 125.2° | 113.8° |
C33 | N34 | C35 | C40 | 174.3° | 176.8° |
C33 | N34 | C35 | H35 | 67.8° | 63.9° |
H331 | C33 | N34 | C35 | 56.1° | 165.7° |
H331 | C33 | N34 | H34 | 178.6° | 51.9° |
H332 | C33 | N34 | C35 | 165.5° | 45.2° |
H332 | C33 | N34 | H34 | 69.2° | 68.6° |
N34 | C35 | C40 | H35 | 118.5° | 119.4° |
N34 | C35 | C40 | C42 | 58.9° | 59.3° |
N34 | C35 | C40 | C46 | 73.5° | 60.7° |
N34 | C35 | C40 | H40 | 171.8° | 179.4° |
H34 | N34 | C35 | C40 | 49.0° | 69.5° |
H34 | N34 | C35 | H35 | 167.0° | 49.9° |
C35 | C40 | C42 | C46 | 131.3° | 120.0° |
C35 | C40 | C42 | H40 | 114.4° | 120.1° |
C35 | C40 | C46 | H40 | 114.9° | 120.0° |
C35 | C40 | C42 | H421 | 180.0° | 179.9° |
C35 | C40 | C42 | H422 | 54.7° | 60.1° |
C35 | C40 | C42 | H423 | 54.7° | 59.9° |
C35 | C40 | C46 | H461 | 180.0° | 59.9° |
C35 | C40 | C46 | H462 | 54.7° | 60.0° |
C35 | C40 | C46 | H463 | 54.7° | 180.0° |
H35 | C35 | C40 | C42 | 177.4° | 60.0° |
H35 | C35 | C40 | C46 | 45.1° | 180.0° |
H35 | C35 | C40 | H40 | 69.7° | 60.0° |
C42 | C40 | C46 | H40 | 112.8° | 120.0° |
C40 | C42 | H421 | H422 | 125.3° | 120.0° |
C40 | C42 | H421 | H423 | 125.2° | 120.0° |
C40 | C42 | H422 | H423 | 116.3° | 120.0° |
C42 | C40 | C46 | H461 | 47.8° | 60.1° |
C42 | C40 | C46 | H462 | 173.1° | 180.0° |
C42 | C40 | C46 | H463 | 77.5° | 60.0° |
C46 | C40 | C42 | H421 | 48.7° | 60.0° |
C46 | C40 | C42 | H422 | 76.6° | 180.0° |
C46 | C40 | C42 | H423 | 174.0° | 60.0° |
C40 | C46 | H461 | H462 | 125.3° | 120.0° |
C40 | C46 | H461 | H463 | 125.3° | 120.1° |
C40 | C46 | H462 | H463 | 117.0° | 120.0° |
H40 | C40 | C42 | H421 | 65.6° | 60.0° |
H40 | C40 | C42 | H422 | 169.1° | 60.0° |
H40 | C40 | C42 | H423 | 59.7° | 180.0° |
H40 | C40 | C46 | H461 | 65.1° | 180.0° |
H40 | C40 | C46 | H462 | 60.2° | 60.0° |
H40 | C40 | C46 | H463 | 169.6° | 59.9° |
H421 | C42 | H422 | H423 | 116.4° | 120.0° |
H461 | C46 | H462 | H463 | 117.1° | 120.0° |