2PU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.50Å | 1.56Å | |
C1 | C3 | doub | 1.40Å | 1.45Å | Aromatic |
C1 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
C2 | N5 | sing | 1.48Å | 1.48Å | |
C2 | C6 | sing | 1.54Å | 1.52Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C7 | sing | 1.48Å | 1.49Å | |
C3 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
C4 | C9 | doub | 1.39Å | 1.43Å | Aromatic |
C4 | N10 | sing | 1.40Å | 1.44Å | |
N5 | C7 | sing | 1.34Å | 1.38Å | |
N5 | C11 | sing | 1.47Å | 1.46Å | |
C6 | C12 | sing | 1.55Å | 1.52Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | O13 | doub | 1.22Å | 1.25Å | |
C8 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
N10 | C15 | sing | 1.35Å | 1.34Å | |
N10 | H10 | sing | 0.97Å | 1.02Å | |
C11 | C12 | sing | 1.54Å | 1.55Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C15 | N16 | sing | 1.35Å | 1.33Å | |
C15 | O17 | doub | 1.22Å | 1.25Å | |
N16 | C18 | sing | 1.40Å | 1.39Å | |
N16 | H16 | sing | 0.97Å | 1.02Å | |
C18 | C19 | sing | 1.40Å | 1.36Å | Aromatic |
C18 | N20 | doub | 1.31Å | 1.37Å | Aromatic |
C19 | C21 | doub | 1.35Å | 1.41Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.10Å | |
N20 | N22 | sing | 1.40Å | 1.34Å | Aromatic |
C21 | N22 | sing | 1.35Å | 1.37Å | Aromatic |
C21 | C23 | sing | 1.51Å | 1.51Å | |
N22 | H22 | sing | 0.97Å | 1.02Å | |
C23 | C24 | sing | 1.54Å | 1.54Å | |
C23 | N25 | sing | 1.48Å | 1.44Å | |
C23 | H23 | sing | 1.09Å | 1.12Å | |
C24 | C26 | sing | 1.54Å | 1.57Å | |
C24 | H241 | sing | 1.09Å | 1.11Å | |
C24 | H242 | sing | 1.09Å | 1.11Å | |
N25 | C27 | sing | 1.49Å | 1.50Å | |
N25 | H25 | sing | 1.01Å | 1.02Å | |
C26 | C27 | sing | 1.54Å | 1.56Å | |
C26 | H261 | sing | 1.09Å | 1.12Å | |
C26 | H262 | sing | 1.09Å | 1.12Å | |
C27 | H271 | sing | 1.09Å | 1.11Å | |
C27 | H272 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C3 | 106.6° | 106.1° |
C2 | C1 | C4 | 133.7° | 133.8° |
C1 | C2 | N5 | 102.2° | 105.3° |
C1 | C2 | C6 | 125.3° | 111.5° |
C1 | C2 | H2 | 101.7° | 112.7° |
C3 | C1 | C4 | 119.7° | 120.1° |
C1 | C3 | C7 | 110.1° | 108.0° |
C1 | C3 | C8 | 121.1° | 119.5° |
C1 | C4 | C9 | 118.5° | 119.9° |
C1 | C4 | N10 | 124.4° | 120.0° |
N5 | C2 | C6 | 100.2° | 103.0° |
N5 | C2 | H2 | 126.3° | 112.0° |
C2 | N5 | C7 | 115.4° | 107.0° |
C2 | N5 | C11 | 114.6° | 105.4° |
C6 | C2 | H2 | 103.7° | 111.8° |
C2 | C6 | C12 | 103.1° | 102.5° |
C2 | C6 | H61 | 114.6° | 110.9° |
C2 | C6 | H62 | 114.6° | 110.8° |
C7 | C3 | C8 | 128.7° | 132.6° |
C3 | C7 | N5 | 105.7° | 109.4° |
C3 | C7 | O13 | 125.2° | 125.3° |
C3 | C8 | C14 | 118.4° | 120.0° |
C3 | C8 | H8 | 120.3° | 119.9° |
C9 | C4 | N10 | 117.1° | 120.0° |
C4 | C9 | C14 | 121.6° | 120.1° |
C4 | C9 | H9 | 119.8° | 120.0° |
C4 | N10 | C15 | 129.9° | 120.0° |
C4 | N10 | H10 | 105.1° | 120.0° |
C7 | N5 | C11 | 124.1° | 147.6° |
N5 | C7 | O13 | 129.1° | 125.3° |
N5 | C11 | C12 | 101.1° | 106.8° |
N5 | C11 | H111 | 115.4° | 110.0° |
N5 | C11 | H112 | 115.4° | 110.0° |
C12 | C6 | H61 | 114.7° | 110.9° |
C12 | C6 | H62 | 114.6° | 110.8° |
C6 | C12 | C11 | 104.6° | 104.9° |
C6 | C12 | H121 | 114.0° | 110.3° |
C6 | C12 | H122 | 114.1° | 110.4° |
H61 | C6 | H62 | 95.8° | 110.8° |
C14 | C8 | H8 | 121.2° | 120.0° |
C8 | C14 | C9 | 120.6° | 120.4° |
C8 | C14 | H14 | 120.4° | 119.8° |
C14 | C9 | H9 | 118.5° | 119.9° |
C9 | C14 | H14 | 119.0° | 119.8° |
C15 | N10 | H10 | 105.1° | 120.0° |
N10 | C15 | N16 | 116.1° | 120.0° |
N10 | C15 | O17 | 120.5° | 120.0° |
C12 | C11 | H111 | 115.4° | 110.0° |
C12 | C11 | H112 | 115.4° | 110.0° |
C11 | C12 | H121 | 114.0° | 110.3° |
C11 | C12 | H122 | 114.0° | 110.4° |
H111 | C11 | H112 | 95.0° | 110.1° |
H121 | C12 | H122 | 96.4° | 110.4° |
N16 | C15 | O17 | 123.4° | 120.0° |
C15 | N16 | C18 | 123.6° | 120.0° |
C15 | N16 | H16 | 115.8° | 120.1° |
C18 | N16 | H16 | 120.6° | 119.9° |
N16 | C18 | C19 | 125.9° | 126.0° |
N16 | C18 | N20 | 124.4° | 125.9° |
C19 | C18 | N20 | 109.7° | 108.1° |
C18 | C19 | C21 | 105.3° | 107.8° |
C18 | C19 | H19 | 125.9° | 126.0° |
C18 | N20 | N22 | 108.7° | 108.1° |
C21 | C19 | H19 | 128.8° | 126.1° |
C19 | C21 | N22 | 108.7° | 107.8° |
C19 | C21 | C23 | 126.6° | 126.1° |
N20 | N22 | C21 | 107.7° | 108.1° |
N20 | N22 | H22 | 125.5° | 126.0° |
N22 | C21 | C23 | 124.7° | 126.1° |
C21 | N22 | H22 | 126.9° | 125.9° |
C21 | C23 | C24 | 116.7° | 110.4° |
C21 | C23 | N25 | 121.8° | 110.5° |
C21 | C23 | H23 | 91.9° | 110.3° |
C24 | C23 | N25 | 104.4° | 104.7° |
C24 | C23 | H23 | 114.0° | 110.4° |
C23 | C24 | C26 | 102.6° | 105.1° |
C23 | C24 | H241 | 114.8° | 110.3° |
C23 | C24 | H242 | 114.9° | 110.4° |
N25 | C23 | H23 | 107.6° | 110.4° |
C23 | N25 | C27 | 105.3° | 104.3° |
C23 | N25 | H25 | 113.8° | 106.9° |
C26 | C24 | H241 | 114.8° | 110.3° |
C26 | C24 | H242 | 114.8° | 110.4° |
C24 | C26 | C27 | 104.5° | 105.1° |
C24 | C26 | H261 | 114.1° | 110.4° |
C24 | C26 | H262 | 114.1° | 110.3° |
H241 | C24 | H242 | 95.6° | 110.4° |
C27 | N25 | H25 | 113.8° | 106.7° |
N25 | C27 | C26 | 105.0° | 104.6° |
N25 | C27 | H271 | 113.9° | 110.6° |
N25 | C27 | H272 | 113.9° | 110.3° |
C27 | C26 | H261 | 114.1° | 110.3° |
C27 | C26 | H262 | 114.1° | 110.3° |
C26 | C27 | H271 | 113.9° | 110.4° |
C26 | C27 | H272 | 113.9° | 110.4° |
H261 | C26 | H262 | 96.4° | 110.3° |
H271 | C27 | H272 | 96.6° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C3 | C4 | 179.3° | 179.3° |
C1 | C2 | N5 | C6 | 129.8° | 116.9° |
C1 | C2 | N5 | H2 | 114.7° | 122.8° |
C1 | C2 | C6 | H2 | 115.5° | 127.2° |
C2 | C1 | C3 | C7 | 1.7° | 0.7° |
C2 | C1 | C3 | C8 | 178.7° | 178.9° |
C2 | C1 | C4 | C9 | 178.0° | 179.2° |
C2 | C1 | C4 | N10 | 2.8° | 1.1° |
C1 | C2 | N5 | C7 | 0.7° | 20.3° |
C1 | C2 | N5 | C11 | 153.3° | 158.6° |
C1 | C2 | C6 | C12 | 150.4° | 151.1° |
C1 | C2 | C6 | H61 | 84.3° | 90.6° |
C1 | C2 | C6 | H62 | 25.2° | 32.9° |
C3 | C1 | C2 | N5 | 1.4° | 12.2° |
C3 | C1 | C2 | C6 | 113.5° | 123.2° |
C3 | C1 | C2 | H2 | 130.2° | 110.1° |
C1 | C3 | C7 | C8 | 179.6° | 179.6° |
C3 | C1 | C4 | C9 | 1.0° | 0.1° |
C3 | C1 | C4 | N10 | 178.2° | 179.8° |
C1 | C3 | C7 | N5 | 1.2° | 12.7° |
C1 | C3 | C7 | O13 | 179.0° | 167.4° |
C1 | C3 | C8 | C14 | 0.4° | 0.5° |
C1 | C3 | C8 | H8 | 179.6° | 179.4° |
C4 | C1 | C2 | N5 | 179.5° | 168.6° |
C4 | C1 | C2 | C6 | 67.4° | 57.6° |
C4 | C1 | C2 | H2 | 49.0° | 69.1° |
C4 | C1 | C3 | C7 | 179.1° | 180.0° |
C4 | C1 | C3 | C8 | 0.5° | 0.4° |
C1 | C4 | C9 | N10 | 179.2° | 179.7° |
C1 | C4 | C9 | C14 | 0.6° | 0.4° |
C1 | C4 | C9 | H9 | 179.4° | 179.7° |
C1 | C4 | N10 | C15 | 173.1° | 155.1° |
C1 | C4 | N10 | H10 | 61.7° | 24.9° |
N5 | C2 | C6 | H2 | 131.5° | 120.4° |
C2 | N5 | C7 | C3 | 0.2° | 20.3° |
C2 | N5 | C7 | C11 | 151.3° | 178.1° |
N5 | C2 | C6 | C12 | 37.4° | 38.7° |
N5 | C2 | C6 | H61 | 162.7° | 157.0° |
N5 | C2 | C6 | H62 | 87.9° | 79.5° |
C2 | N5 | C7 | O13 | 180.0° | 159.7° |
C2 | N5 | C11 | C12 | 0.4° | 27.7° |
C2 | N5 | C11 | H111 | 124.9° | 91.6° |
C2 | N5 | C11 | H112 | 125.7° | 147.0° |
C6 | C2 | N5 | C7 | 130.5° | 137.2° |
C6 | C2 | N5 | C11 | 23.5° | 41.7° |
C2 | C6 | C12 | H61 | 125.3° | 118.3° |
C2 | C6 | C12 | H62 | 125.3° | 118.2° |
C2 | C6 | H61 | H62 | 120.5° | 123.4° |
C2 | C6 | C12 | C11 | 39.7° | 21.8° |
C2 | C6 | C12 | H121 | 85.6° | 97.0° |
C2 | C6 | C12 | H122 | 164.9° | 140.7° |
H2 | C2 | N5 | C7 | 113.9° | 102.5° |
H2 | C2 | N5 | C11 | 92.0° | 78.6° |
H2 | C2 | C6 | C12 | 94.1° | 81.7° |
H2 | C2 | C6 | H61 | 31.2° | 36.6° |
H2 | C2 | C6 | H62 | 140.6° | 160.1° |
C3 | C7 | N5 | O13 | 179.8° | 179.9° |
C3 | C7 | N5 | C11 | 151.5° | 157.7° |
C7 | C3 | C8 | C14 | 179.9° | 179.9° |
C7 | C3 | C8 | H8 | 0.1° | 0.1° |
C8 | C3 | C7 | N5 | 179.2° | 167.8° |
C8 | C3 | C7 | O13 | 0.6° | 12.2° |
C3 | C8 | C14 | H8 | 180.0° | 179.9° |
C3 | C8 | C14 | C9 | 0.8° | 0.2° |
C3 | C8 | C14 | H14 | 179.2° | 179.8° |
C4 | C9 | C14 | C8 | 0.3° | 0.2° |
C4 | C9 | C14 | H9 | 180.0° | 179.9° |
C9 | C4 | N10 | C15 | 7.7° | 24.7° |
C9 | C4 | N10 | H10 | 117.5° | 155.3° |
C4 | C9 | C14 | H14 | 179.7° | 179.8° |
N10 | C4 | C9 | C14 | 178.6° | 179.9° |
N10 | C4 | C9 | H9 | 1.4° | 0.1° |
C4 | N10 | C15 | H10 | 125.3° | 180.0° |
C4 | N10 | C15 | N16 | 178.1° | 173.6° |
C4 | N10 | C15 | O17 | 0.7° | 6.1° |
C7 | N5 | C11 | C12 | 151.9° | 150.4° |
C7 | N5 | C11 | H111 | 26.6° | 90.3° |
C7 | N5 | C11 | H112 | 82.9° | 31.1° |
N5 | C11 | C12 | C6 | 24.6° | 2.8° |
C11 | N5 | C7 | O13 | 28.7° | 22.2° |
N5 | C11 | C12 | H111 | 125.3° | 119.3° |
N5 | C11 | C12 | H112 | 125.3° | 119.3° |
N5 | C11 | H111 | H112 | 121.2° | 121.4° |
N5 | C11 | C12 | H121 | 100.7° | 121.6° |
N5 | C11 | C12 | H122 | 149.8° | 116.0° |
C12 | C6 | H61 | H62 | 120.5° | 123.5° |
C6 | C12 | C11 | H121 | 125.3° | 118.8° |
C6 | C12 | C11 | H122 | 125.3° | 118.9° |
C6 | C12 | C11 | H111 | 100.7° | 116.5° |
C6 | C12 | C11 | H112 | 149.8° | 122.1° |
C6 | C12 | H121 | H122 | 120.0° | 122.3° |
H61 | C6 | C12 | C11 | 165.0° | 140.2° |
H61 | C6 | C12 | H121 | 39.7° | 21.4° |
H61 | C6 | C12 | H122 | 69.8° | 101.0° |
H62 | C6 | C12 | C11 | 85.6° | 96.4° |
H62 | C6 | C12 | H121 | 149.1° | 144.8° |
H62 | C6 | C12 | H122 | 39.7° | 22.5° |
C8 | C14 | C9 | H14 | 180.0° | 180.0° |
C8 | C14 | C9 | H9 | 179.7° | 179.8° |
H8 | C8 | C14 | C9 | 179.2° | 179.7° |
H8 | C8 | C14 | H14 | 0.8° | 0.3° |
H9 | C9 | C14 | H14 | 0.3° | 0.2° |
N10 | C15 | N16 | O17 | 177.4° | 179.7° |
N10 | C15 | N16 | C18 | 7.1° | 179.7° |
N10 | C15 | N16 | H16 | 172.8° | 0.3° |
H10 | N10 | C15 | N16 | 56.6° | 6.4° |
H10 | N10 | C15 | O17 | 125.9° | 173.9° |
C12 | C11 | H111 | H112 | 121.2° | 121.3° |
C11 | C12 | H121 | H122 | 119.9° | 122.3° |
H111 | C11 | C12 | H121 | 134.0° | 2.3° |
H111 | C11 | C12 | H122 | 24.5° | 124.6° |
H112 | C11 | C12 | H121 | 24.5° | 119.1° |
H112 | C11 | C12 | H122 | 84.9° | 3.2° |
C15 | N16 | C18 | H16 | 180.0° | 180.0° |
C15 | N16 | C18 | C19 | 160.1° | 0.0° |
C15 | N16 | C18 | N20 | 19.1° | 179.7° |
O17 | C15 | N16 | C18 | 175.5° | 0.0° |
O17 | C15 | N16 | H16 | 4.6° | 180.0° |
N16 | C18 | C19 | N20 | 179.4° | 179.7° |
N16 | C18 | C19 | C21 | 179.1° | 180.0° |
N16 | C18 | C19 | H19 | 0.9° | 0.0° |
N16 | C18 | N20 | N22 | 178.9° | 179.9° |
H16 | N16 | C18 | C19 | 19.9° | 180.0° |
H16 | N16 | C18 | N20 | 160.8° | 0.3° |
C18 | C19 | C21 | H19 | 180.0° | 180.0° |
C19 | C18 | N20 | N22 | 0.5° | 0.4° |
C18 | C19 | C21 | N22 | 0.0° | 0.0° |
C18 | C19 | C21 | C23 | 178.4° | 180.0° |
N20 | C18 | C19 | C21 | 0.3° | 0.3° |
N20 | C18 | C19 | H19 | 179.7° | 179.7° |
C18 | N20 | N22 | C21 | 0.4° | 0.4° |
C18 | N20 | N22 | H22 | 179.6° | 179.9° |
C19 | C21 | N22 | N20 | 0.3° | 0.3° |
C19 | C21 | N22 | C23 | 178.4° | 180.0° |
C19 | C21 | N22 | H22 | 179.7° | 179.9° |
C19 | C21 | C23 | C24 | 170.7° | 121.6° |
C19 | C21 | C23 | N25 | 59.6° | 123.0° |
C19 | C21 | C23 | H23 | 52.5° | 0.7° |
H19 | C19 | C21 | N22 | 180.0° | 180.0° |
H19 | C19 | C21 | C23 | 1.6° | 0.0° |
N20 | N22 | C21 | H22 | 180.0° | 179.7° |
N20 | N22 | C21 | C23 | 178.7° | 179.7° |
N22 | C21 | C23 | C24 | 7.5° | 58.4° |
N22 | C21 | C23 | N25 | 122.2° | 57.0° |
N22 | C21 | C23 | H23 | 125.7° | 179.3° |
C23 | C21 | N22 | H22 | 1.3° | 0.1° |
C21 | C23 | C24 | N25 | 137.5° | 119.0° |
C21 | C23 | C24 | H23 | 105.4° | 122.3° |
C21 | C23 | N25 | H23 | 103.8° | 122.3° |
C21 | C23 | C24 | C26 | 174.4° | 142.6° |
C21 | C23 | C24 | H241 | 60.3° | 23.8° |
C21 | C23 | C24 | H242 | 49.1° | 98.4° |
C21 | C23 | N25 | C27 | 178.9° | 158.2° |
C21 | C23 | N25 | H25 | 53.6° | 89.0° |
C24 | C23 | N25 | H23 | 121.5° | 118.8° |
C23 | C24 | C26 | H241 | 125.3° | 118.8° |
C23 | C24 | C26 | H242 | 125.3° | 119.0° |
C23 | C24 | H241 | H242 | 120.7° | 122.2° |
C24 | C23 | N25 | C27 | 44.1° | 39.3° |
C24 | C23 | N25 | H25 | 81.1° | 152.0° |
C23 | C24 | C26 | C27 | 15.9° | 0.1° |
C23 | C24 | C26 | H261 | 109.4° | 118.9° |
C23 | C24 | C26 | H262 | 141.2° | 119.0° |
N25 | C23 | C24 | C26 | 36.9° | 23.7° |
N25 | C23 | C24 | H241 | 162.2° | 95.1° |
N25 | C23 | C24 | H242 | 88.4° | 142.7° |
C23 | N25 | C27 | H25 | 125.2° | 112.9° |
C23 | N25 | C27 | C26 | 33.0° | 39.3° |
C23 | N25 | C27 | H271 | 158.3° | 158.1° |
C23 | N25 | C27 | H272 | 92.2° | 79.5° |
H23 | C23 | C24 | C26 | 80.2° | 95.1° |
H23 | C23 | C24 | H241 | 45.0° | 146.1° |
H23 | C23 | C24 | H242 | 154.5° | 23.9° |
H23 | C23 | N25 | C27 | 77.4° | 79.5° |
H23 | C23 | N25 | H25 | 157.4° | 33.3° |
C26 | C24 | H241 | H242 | 120.7° | 122.2° |
C24 | C26 | C27 | N25 | 9.1° | 23.8° |
C24 | C26 | C27 | H261 | 125.3° | 119.0° |
C24 | C26 | C27 | H262 | 125.2° | 118.9° |
C24 | C26 | H261 | H262 | 120.0° | 122.2° |
C24 | C26 | C27 | H271 | 134.3° | 142.7° |
C24 | C26 | C27 | H272 | 116.2° | 94.9° |
H241 | C24 | C26 | C27 | 141.2° | 118.9° |
H241 | C24 | C26 | H261 | 15.9° | 0.1° |
H241 | C24 | C26 | H262 | 93.6° | 122.2° |
H242 | C24 | C26 | C27 | 109.4° | 118.9° |
H242 | C24 | C26 | H261 | 125.3° | 122.1° |
H242 | C24 | C26 | H262 | 15.9° | 0.0° |
N25 | C27 | C26 | H271 | 125.3° | 118.9° |
N25 | C27 | C26 | H272 | 125.3° | 118.7° |
N25 | C27 | C26 | H261 | 134.3° | 95.2° |
N25 | C27 | C26 | H262 | 116.2° | 142.7° |
N25 | C27 | H271 | H272 | 119.8° | 122.4° |
H25 | N25 | C27 | C26 | 92.2° | 152.2° |
H25 | N25 | C27 | H271 | 33.0° | 89.0° |
H25 | N25 | C27 | H272 | 142.6° | 33.5° |
C27 | C26 | H261 | H262 | 120.0° | 122.1° |
C26 | C27 | H271 | H272 | 119.8° | 122.4° |
H261 | C26 | C27 | H271 | 100.4° | 23.7° |
H261 | C26 | C27 | H272 | 9.1° | 146.1° |
H262 | C26 | C27 | H271 | 9.1° | 98.4° |
H262 | C26 | C27 | H272 | 118.6° | 24.0° |