9J0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O32 | C31 | doub | 1.22Å | 1.24Å | |
C16 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
C28 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
N15 | C14 | sing | 1.33Å | 1.36Å | Aromatic |
C17 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
C31 | N33 | sing | 1.35Å | 1.32Å | |
C31 | C27 | sing | 1.48Å | 1.51Å | |
C29 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C27 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
C14 | C13 | doub | 1.41Å | 1.49Å | Aromatic |
C14 | N20 | sing | 1.37Å | 1.33Å | Aromatic |
C12 | N10 | sing | 1.40Å | 1.37Å | |
C12 | C13 | sing | 1.41Å | 1.49Å | Aromatic |
C24 | N20 | sing | 1.40Å | 1.32Å | |
C24 | C25 | doub | 1.39Å | 1.49Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
N10 | C9 | sing | 1.36Å | 1.34Å | Aromatic |
N10 | C11 | sing | 1.37Å | 1.34Å | Aromatic |
C13 | C18 | sing | 1.46Å | 1.49Å | Aromatic |
N20 | N19 | sing | 1.40Å | 1.38Å | Aromatic |
C9 | N8 | doub | 1.30Å | 1.35Å | Aromatic |
C11 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
C25 | C30 | sing | 1.51Å | 1.51Å | |
N8 | C7 | sing | 1.35Å | 1.32Å | Aromatic |
C7 | C5 | sing | 1.49Å | 1.50Å | |
C6 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
C6 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
C18 | N19 | doub | 1.30Å | 1.36Å | Aromatic |
C18 | C21 | sing | 1.51Å | 1.47Å | |
C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
N2 | C1 | sing | 1.46Å | 1.47Å | |
N2 | N3 | sing | 1.40Å | 1.41Å | Aromatic |
C4 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C21 | C23 | sing | 1.53Å | 1.55Å | |
N33 | H1 | sing | 0.97Å | 1.00Å | |
N33 | H2 | sing | 0.97Å | 1.00Å | |
C26 | H3 | sing | 1.08Å | 1.08Å | |
C30 | H4 | sing | 1.09Å | 1.10Å | |
C30 | H5 | sing | 1.09Å | 1.10Å | |
C30 | H6 | sing | 1.09Å | 1.10Å | |
C28 | H7 | sing | 1.08Å | 1.08Å | |
C29 | H8 | sing | 1.08Å | 1.08Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C23 | H10 | sing | 1.09Å | 1.10Å | |
C23 | H11 | sing | 1.09Å | 1.10Å | |
C23 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C9 | H18 | sing | 1.08Å | 1.08Å | |
C11 | H19 | sing | 1.08Å | 1.08Å | |
C4 | H20 | sing | 1.08Å | 1.08Å | |
C6 | H21 | sing | 1.08Å | 1.08Å | |
C1 | H22 | sing | 1.09Å | 1.10Å | |
C1 | H23 | sing | 1.09Å | 1.10Å | |
C1 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O32 | C31 | N33 | 119.2° | 120.0° |
O32 | C31 | C27 | 123.5° | 120.0° |
N15 | C16 | C17 | 121.8° | 121.6° |
C16 | N15 | C14 | 119.6° | 121.8° |
N15 | C16 | H16 | 119.1° | 119.2° |
C16 | C17 | C12 | 126.1° | 119.4° |
C17 | C16 | H16 | 119.1° | 119.2° |
C16 | C17 | H17 | 117.0° | 120.3° |
C29 | C28 | C27 | 121.7° | 119.9° |
C28 | C29 | C24 | 123.8° | 120.1° |
C29 | C28 | H7 | 119.1° | 120.0° |
C28 | C29 | H8 | 118.1° | 120.0° |
C28 | C27 | C31 | 117.2° | 120.1° |
C28 | C27 | C26 | 117.9° | 119.9° |
C27 | C28 | H7 | 119.1° | 120.0° |
N15 | C14 | C13 | 122.1° | 120.0° |
N15 | C14 | N20 | 131.6° | 133.4° |
C17 | C12 | N10 | 125.3° | 121.1° |
C17 | C12 | C13 | 111.9° | 117.9° |
C12 | C17 | H17 | 116.9° | 120.3° |
N33 | C31 | C27 | 116.9° | 120.0° |
C31 | N33 | H1 | 120.0° | 120.0° |
C31 | N33 | H2 | 120.0° | 120.0° |
C31 | C27 | C26 | 124.6° | 120.1° |
C29 | C24 | N20 | 126.0° | 119.9° |
C29 | C24 | C25 | 113.4° | 120.2° |
C24 | C29 | H8 | 118.1° | 119.9° |
C27 | C26 | C25 | 121.1° | 119.9° |
C27 | C26 | H3 | 119.4° | 120.0° |
C13 | C14 | N20 | 106.2° | 106.5° |
C14 | C13 | C12 | 118.5° | 119.2° |
C14 | C13 | C18 | 102.9° | 106.6° |
C14 | N20 | C24 | 115.5° | 125.4° |
C14 | N20 | N19 | 114.5° | 109.2° |
N10 | C12 | C13 | 122.8° | 121.0° |
C12 | N10 | C9 | 121.1° | 126.4° |
C12 | N10 | C11 | 126.2° | 126.4° |
C12 | C13 | C18 | 138.6° | 134.2° |
N20 | C24 | C25 | 119.7° | 119.9° |
C24 | N20 | N19 | 128.4° | 125.4° |
C24 | C25 | C26 | 121.9° | 120.0° |
C24 | C25 | C30 | 121.2° | 120.0° |
C26 | C25 | C30 | 116.8° | 120.0° |
C25 | C26 | H3 | 119.4° | 120.0° |
C9 | N10 | C11 | 112.7° | 107.2° |
N10 | C9 | N8 | 107.1° | 108.8° |
N10 | C9 | H18 | 126.4° | 125.6° |
N10 | C11 | C7 | 101.2° | 106.7° |
N10 | C11 | H19 | 129.4° | 126.6° |
C13 | C18 | N19 | 109.3° | 107.7° |
C13 | C18 | C21 | 120.5° | 126.1° |
N20 | N19 | C18 | 106.6° | 110.1° |
C9 | N8 | C7 | 106.7° | 109.3° |
N8 | C9 | H18 | 126.5° | 125.6° |
C11 | C7 | N8 | 112.2° | 108.0° |
C11 | C7 | C5 | 131.0° | 126.0° |
C7 | C11 | H19 | 129.4° | 126.7° |
C25 | C30 | H4 | 109.5° | 109.5° |
C25 | C30 | H5 | 109.5° | 109.5° |
C25 | C30 | H6 | 109.5° | 109.5° |
N8 | C7 | C5 | 116.6° | 126.0° |
C7 | C5 | C6 | 124.4° | 126.2° |
C7 | C5 | C4 | 124.2° | 126.2° |
C5 | C6 | N2 | 103.4° | 107.6° |
C6 | C5 | C4 | 111.2° | 107.6° |
C5 | C6 | H21 | 128.3° | 126.2° |
C6 | N2 | C1 | 131.5° | 125.9° |
C6 | N2 | N3 | 113.5° | 108.2° |
N2 | C6 | H21 | 128.3° | 126.2° |
N19 | C18 | C21 | 130.0° | 126.2° |
C18 | C21 | C22 | 113.8° | 109.5° |
C18 | C21 | C23 | 106.0° | 109.5° |
C18 | C21 | H9 | 108.1° | 109.5° |
C5 | C4 | N3 | 107.4° | 108.2° |
C5 | C4 | H20 | 126.3° | 125.9° |
C1 | N2 | N3 | 114.9° | 126.0° |
N2 | C1 | H22 | 109.5° | 109.5° |
N2 | C1 | H23 | 109.5° | 109.4° |
N2 | C1 | H24 | 109.5° | 109.5° |
N2 | N3 | C4 | 104.3° | 108.5° |
N3 | C4 | H20 | 126.3° | 125.9° |
C22 | C21 | C23 | 113.8° | 109.5° |
C22 | C21 | H9 | 107.6° | 109.5° |
C21 | C22 | H13 | 109.5° | 109.5° |
C21 | C22 | H14 | 109.5° | 109.5° |
C21 | C22 | H15 | 109.4° | 109.5° |
C23 | C21 | H9 | 107.2° | 109.5° |
C21 | C23 | H10 | 109.5° | 109.5° |
C21 | C23 | H11 | 109.5° | 109.5° |
C21 | C23 | H12 | 109.5° | 109.5° |
H1 | N33 | H2 | 120.0° | 120.0° |
H4 | C30 | H5 | 109.5° | 109.4° |
H4 | C30 | H6 | 109.4° | 109.5° |
H5 | C30 | H6 | 109.5° | 109.5° |
H10 | C23 | H11 | 109.5° | 109.5° |
H10 | C23 | H12 | 109.5° | 109.4° |
H11 | C23 | H12 | 109.5° | 109.5° |
H13 | C22 | H14 | 109.5° | 109.5° |
H13 | C22 | H15 | 109.5° | 109.5° |
H14 | C22 | H15 | 109.5° | 109.5° |
H22 | C1 | H23 | 109.5° | 109.4° |
H22 | C1 | H24 | 109.5° | 109.5° |
H23 | C1 | H24 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O32 | C31 | C27 | C28 | 22.8° | 179.7° |
O32 | C31 | N33 | C27 | 172.9° | 179.8° |
O32 | C31 | C27 | C26 | 162.4° | 0.0° |
O32 | C31 | N33 | H1 | 0.0° | 0.1° |
O32 | C31 | N33 | H2 | 180.0° | 180.0° |
N15 | C16 | C17 | H16 | 180.0° | 180.0° |
N15 | C16 | C17 | C12 | 0.5° | 0.2° |
C16 | N15 | C14 | C13 | 0.7° | 0.1° |
C16 | N15 | C14 | N20 | 176.9° | 179.5° |
N15 | C16 | C17 | H17 | 179.5° | 180.0° |
C17 | C16 | N15 | C14 | 1.0° | 0.1° |
C16 | C17 | C12 | H17 | 180.0° | 179.7° |
C16 | C17 | C12 | N10 | 179.8° | 180.0° |
C16 | C17 | C12 | C13 | 2.0° | 0.5° |
C29 | C28 | C27 | H7 | 180.0° | 179.9° |
C29 | C28 | C27 | C31 | 177.0° | 180.0° |
C28 | C29 | C24 | H8 | 180.0° | 179.9° |
C29 | C28 | C27 | C26 | 1.9° | 0.2° |
C28 | C29 | C24 | N20 | 172.3° | 179.9° |
C28 | C29 | C24 | C25 | 3.3° | 0.4° |
C28 | C27 | C31 | N33 | 149.8° | 0.5° |
C28 | C27 | C31 | C26 | 174.8° | 179.8° |
C27 | C28 | C29 | C24 | 0.6° | 0.1° |
C28 | C27 | C26 | C25 | 1.3° | 0.2° |
C28 | C27 | C26 | H3 | 178.7° | 179.7° |
C27 | C28 | C29 | H8 | 179.4° | 180.0° |
N15 | C14 | C13 | N20 | 178.1° | 179.7° |
N15 | C14 | C13 | C12 | 0.8° | 0.2° |
N15 | C14 | N20 | C24 | 9.4° | 0.3° |
N15 | C14 | C13 | C18 | 179.7° | 179.9° |
N15 | C14 | N20 | N19 | 176.5° | 180.0° |
C14 | N15 | C16 | H16 | 179.1° | 180.0° |
C17 | C12 | C13 | C14 | 2.0° | 0.5° |
C17 | C12 | N10 | C13 | 177.6° | 179.5° |
C17 | C12 | N10 | C9 | 112.4° | 123.1° |
C17 | C12 | N10 | C11 | 63.6° | 56.6° |
C17 | C12 | C13 | C18 | 179.6° | 179.9° |
C12 | C17 | C16 | H16 | 179.5° | 179.7° |
N33 | C31 | C27 | C26 | 25.0° | 179.7° |
C31 | N33 | H1 | H2 | 180.0° | 179.9° |
C31 | C27 | C26 | C25 | 176.1° | 180.0° |
C27 | C31 | N33 | H1 | 172.9° | 179.7° |
C27 | C31 | N33 | H2 | 7.1° | 0.2° |
C31 | C27 | C26 | H3 | 3.9° | 0.0° |
C31 | C27 | C28 | H7 | 3.0° | 0.1° |
C29 | C24 | N20 | C14 | 60.2° | 47.8° |
C29 | C24 | N20 | C25 | 168.4° | 179.7° |
C29 | C24 | C25 | C26 | 3.8° | 0.3° |
C29 | C24 | N20 | N19 | 134.8° | 131.9° |
C29 | C24 | C25 | C30 | 179.5° | 179.7° |
C24 | C29 | C28 | H7 | 179.4° | 180.0° |
C27 | C26 | C25 | C24 | 1.6° | 0.0° |
C27 | C26 | C25 | H3 | 180.0° | 180.0° |
C27 | C26 | C25 | C30 | 178.4° | 180.0° |
C26 | C27 | C28 | H7 | 178.1° | 179.7° |
C14 | C13 | C12 | N10 | 179.9° | 180.0° |
C14 | C13 | C12 | C18 | 178.4° | 179.6° |
C13 | C14 | N20 | C24 | 172.7° | 179.9° |
C13 | C14 | N20 | N19 | 5.6° | 0.4° |
C14 | C13 | C18 | N19 | 1.9° | 0.3° |
C14 | C13 | C18 | C21 | 177.1° | 179.8° |
N20 | C14 | C13 | C12 | 179.0° | 179.9° |
C14 | N20 | C24 | N19 | 165.0° | 179.6° |
C14 | N20 | C24 | C25 | 108.2° | 132.5° |
N20 | C14 | C13 | C18 | 2.1° | 0.4° |
C14 | N20 | N19 | C18 | 6.9° | 0.2° |
C12 | N10 | C9 | C11 | 176.5° | 179.7° |
N10 | C12 | C13 | C18 | 1.7° | 0.4° |
C12 | N10 | C9 | N8 | 179.1° | 180.0° |
C12 | N10 | C11 | C7 | 179.6° | 179.8° |
N10 | C12 | C17 | H17 | 0.2° | 0.3° |
C12 | N10 | C9 | H18 | 0.9° | 0.1° |
C12 | N10 | C11 | H19 | 0.5° | 0.1° |
C13 | C12 | N10 | C9 | 65.2° | 57.4° |
C13 | C12 | N10 | C11 | 118.8° | 122.9° |
C12 | C13 | C18 | N19 | 176.7° | 179.9° |
C12 | C13 | C18 | C21 | 1.4° | 0.1° |
C13 | C12 | C17 | H17 | 178.1° | 179.8° |
N20 | C24 | C25 | C26 | 173.6° | 180.0° |
N20 | C24 | C25 | C30 | 9.7° | 0.0° |
C24 | N20 | N19 | C18 | 172.0° | 179.9° |
N20 | C24 | C29 | H8 | 7.7° | 0.0° |
C24 | C25 | C26 | C30 | 176.8° | 180.0° |
C25 | C24 | N20 | N19 | 56.8° | 47.8° |
C24 | C25 | C26 | H3 | 178.4° | 180.0° |
C24 | C25 | C30 | H4 | 91.7° | 94.3° |
C24 | C25 | C30 | H5 | 148.3° | 25.6° |
C24 | C25 | C30 | H6 | 28.3° | 145.7° |
C25 | C24 | C29 | H8 | 176.7° | 179.7° |
C26 | C25 | C30 | H4 | 91.4° | 85.7° |
C26 | C25 | C30 | H5 | 28.6° | 154.3° |
C26 | C25 | C30 | H6 | 148.6° | 34.3° |
N10 | C9 | N8 | H18 | 180.0° | 179.9° |
C9 | N10 | C11 | C7 | 3.3° | 0.5° |
N10 | C9 | N8 | C7 | 0.6° | 0.1° |
C9 | N10 | C11 | H19 | 176.7° | 179.8° |
C11 | N10 | C9 | N8 | 2.6° | 0.3° |
N10 | C11 | C7 | H19 | 180.0° | 179.7° |
N10 | C11 | C7 | N8 | 2.9° | 0.5° |
N10 | C11 | C7 | C5 | 178.4° | 179.9° |
C11 | N10 | C9 | H18 | 177.3° | 179.7° |
C13 | C18 | N19 | N20 | 5.0° | 0.0° |
C13 | C18 | N19 | C21 | 174.7° | 179.9° |
C13 | C18 | C21 | C22 | 104.4° | 111.6° |
C13 | C18 | C21 | C23 | 129.8° | 128.4° |
C13 | C18 | C21 | H9 | 15.1° | 8.4° |
N20 | N19 | C18 | C21 | 179.7° | 180.0° |
C9 | N8 | C7 | C11 | 1.5° | 0.4° |
C9 | N8 | C7 | C5 | 177.7° | 180.0° |
C11 | C7 | N8 | C5 | 176.2° | 179.6° |
C11 | C7 | C5 | C6 | 15.9° | 174.9° |
C11 | C7 | C5 | C4 | 168.1° | 5.4° |
C30 | C25 | C26 | H3 | 1.6° | 0.0° |
C25 | C30 | H4 | H5 | 120.0° | 120.0° |
C25 | C30 | H4 | H6 | 120.0° | 120.0° |
C25 | C30 | H5 | H6 | 120.0° | 120.1° |
N8 | C7 | C5 | C6 | 159.4° | 4.6° |
N8 | C7 | C5 | C4 | 16.6° | 175.0° |
C7 | N8 | C9 | H18 | 179.3° | 180.0° |
N8 | C7 | C11 | H19 | 177.1° | 179.8° |
C7 | C5 | C6 | C4 | 176.5° | 179.7° |
C7 | C5 | C6 | N2 | 178.4° | 179.9° |
C7 | C5 | C4 | N3 | 177.6° | 179.9° |
C5 | C7 | C11 | H19 | 1.7° | 0.1° |
C7 | C5 | C4 | H20 | 2.5° | 0.1° |
C7 | C5 | C6 | H21 | 1.7° | 0.1° |
C5 | C6 | N2 | H21 | 180.0° | 179.8° |
C5 | C6 | N2 | C1 | 179.1° | 180.0° |
C5 | C6 | N2 | N3 | 2.1° | 0.4° |
C6 | C5 | C4 | N3 | 1.1° | 0.2° |
C6 | C5 | C4 | H20 | 179.0° | 179.8° |
N2 | C6 | C5 | C4 | 1.9° | 0.4° |
C6 | N2 | C1 | N3 | 178.9° | 179.6° |
C6 | N2 | N3 | C4 | 1.5° | 0.3° |
C6 | N2 | C1 | H22 | 178.9° | 90.1° |
C6 | N2 | C1 | H23 | 58.8° | 150.0° |
C6 | N2 | C1 | H24 | 61.1° | 30.0° |
N19 | C18 | C21 | C22 | 81.5° | 68.5° |
N19 | C18 | C21 | C23 | 44.3° | 51.5° |
N19 | C18 | C21 | H9 | 159.1° | 171.6° |
C18 | C21 | C22 | C23 | 121.6° | 120.0° |
C18 | C21 | C22 | H9 | 119.8° | 120.0° |
C18 | C21 | C23 | H9 | 115.3° | 120.0° |
C18 | C21 | C23 | H10 | 180.0° | 60.0° |
C18 | C21 | C23 | H11 | 60.0° | 180.0° |
C18 | C21 | C23 | H12 | 60.0° | 60.0° |
C18 | C21 | C22 | H13 | 180.0° | 180.0° |
C18 | C21 | C22 | H14 | 60.0° | 60.0° |
C18 | C21 | C22 | H15 | 60.0° | 60.0° |
C5 | C4 | N3 | N2 | 0.2° | 0.0° |
C5 | C4 | N3 | H20 | 180.0° | 180.0° |
C4 | C5 | C6 | H21 | 178.1° | 179.8° |
C1 | N2 | N3 | C4 | 179.5° | 179.9° |
C1 | N2 | C6 | H21 | 0.9° | 0.2° |
N2 | C1 | H22 | H23 | 120.0° | 120.0° |
N2 | C1 | H22 | H24 | 120.0° | 120.1° |
N2 | C1 | H23 | H24 | 120.0° | 120.0° |
N2 | N3 | C4 | H20 | 179.8° | 180.0° |
N3 | N2 | C6 | H21 | 178.0° | 179.8° |
N3 | N2 | C1 | H22 | 0.0° | 90.4° |
N3 | N2 | C1 | H23 | 120.0° | 29.6° |
N3 | N2 | C1 | H24 | 120.0° | 149.5° |
C22 | C21 | C23 | H9 | 118.8° | 120.0° |
C22 | C21 | C23 | H10 | 54.2° | 60.0° |
C22 | C21 | C23 | H11 | 174.2° | 60.0° |
C22 | C21 | C23 | H12 | 65.9° | 180.0° |
C21 | C22 | H13 | H14 | 120.0° | 120.0° |
C21 | C22 | H13 | H15 | 120.0° | 120.0° |
C21 | C22 | H14 | H15 | 120.0° | 120.0° |
C21 | C23 | H10 | H11 | 120.0° | 120.0° |
C21 | C23 | H10 | H12 | 120.0° | 120.0° |
C21 | C23 | H11 | H12 | 120.0° | 120.0° |
C23 | C21 | C22 | H13 | 58.4° | 60.0° |
C23 | C21 | C22 | H14 | 61.6° | 60.0° |
C23 | C21 | C22 | H15 | 178.4° | 180.0° |
H4 | C30 | H5 | H6 | 120.0° | 120.0° |
H7 | C28 | C29 | H8 | 0.6° | 0.1° |
H9 | C21 | C23 | H10 | 64.7° | 180.0° |
H9 | C21 | C23 | H11 | 55.3° | 60.0° |
H9 | C21 | C23 | H12 | 175.3° | 60.0° |
H9 | C21 | C22 | H13 | 60.2° | 60.0° |
H9 | C21 | C22 | H14 | 179.7° | 180.0° |
H9 | C21 | C22 | H15 | 59.8° | 60.0° |
H10 | C23 | H11 | H12 | 120.0° | 120.0° |
H13 | C22 | H14 | H15 | 120.0° | 120.0° |
H16 | C16 | C17 | H17 | 0.5° | 0.0° |
H22 | C1 | H23 | H24 | 120.0° | 120.0° |