0X1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
C2 | O28 | sing | 1.36Å | 1.39Å | |
C3 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C13 | sing | 1.51Å | 1.51Å | |
C6 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
C6 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
C7 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C17 | sing | 1.51Å | 1.50Å | |
C8 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | O24 | sing | 1.36Å | 1.38Å | |
C10 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | N20 | sing | 1.38Å | 1.36Å | |
C13 | N19 | sing | 1.47Å | 1.46Å | |
C13 | H113 | sing | 1.09Å | 1.10Å | |
C13 | H213 | sing | 1.09Å | 1.10Å | |
C14 | C6 | sing | 1.47Å | 1.45Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | C12 | sing | 1.47Å | 1.48Å | |
C15 | C14 | doub | 1.36Å | 1.34Å | |
C16 | C11 | sing | 1.51Å | 1.49Å | |
C16 | H116 | sing | 1.09Å | 1.10Å | |
C16 | H216 | sing | 1.09Å | 1.10Å | |
C16 | H316 | sing | 1.09Å | 1.10Å | |
C17 | H117 | sing | 1.09Å | 1.10Å | |
C17 | H217 | sing | 1.09Å | 1.10Å | |
N18 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
N18 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
N19 | C15 | sing | 1.39Å | 1.37Å | |
N19 | HN19 | sing | 0.97Å | 1.00Å | |
N20 | C8 | sing | 1.39Å | 1.42Å | |
O22 | P27 | doub | 1.48Å | 1.49Å | |
O24 | HO24 | sing | 0.97Å | 0.95Å | |
C25 | N20 | sing | 1.35Å | 1.37Å | |
C25 | O36 | doub | 1.22Å | 1.23Å | |
O26 | C17 | sing | 1.43Å | 1.42Å | |
O26 | P27 | sing | 1.61Å | 1.63Å | |
P27 | O21 | sing | 1.61Å | 1.51Å | |
P27 | O23 | sing | 1.61Å | 1.51Å | |
O28 | C29 | sing | 1.36Å | 1.39Å | |
C29 | C34 | doub | 1.39Å | 1.38Å | Aromatic |
C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
C30 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
C30 | H30 | sing | 1.08Å | 1.08Å | |
C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
C31 | H31 | sing | 1.08Å | 1.08Å | |
C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
C32 | H32 | sing | 1.08Å | 1.08Å | |
C33 | H33 | sing | 1.08Å | 1.08Å | |
C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
C34 | H34 | sing | 1.08Å | 1.08Å | |
N35 | C25 | sing | 1.35Å | 1.38Å | |
N35 | HN35 | sing | 0.97Å | 1.00Å | |
N37 | N35 | sing | 1.40Å | 1.36Å | |
N37 | C12 | doub | 1.31Å | 1.29Å | |
O21 | H21 | sing | 0.97Å | 0.95Å | |
O23 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | H1 | 120.3° | 120.1° |
C1 | C2 | C9 | 120.1° | 120.2° |
C1 | C2 | O28 | 121.3° | 119.9° |
C2 | C1 | C6 | 119.3° | 119.7° |
H1 | C1 | C6 | 120.4° | 120.2° |
C9 | C2 | O28 | 118.7° | 119.9° |
C2 | C9 | C3 | 120.6° | 120.5° |
C2 | C9 | H9 | 119.7° | 119.7° |
C2 | O28 | C29 | 114.7° | 118.0° |
C9 | C3 | H3 | 120.3° | 119.9° |
C9 | C3 | C8 | 119.4° | 120.1° |
C3 | C9 | H9 | 119.7° | 119.8° |
H3 | C3 | C8 | 120.3° | 120.0° |
C7 | C4 | H4 | 117.3° | 119.5° |
C4 | C7 | C5 | 118.0° | 119.2° |
C4 | C7 | C17 | 119.6° | 120.4° |
C7 | C4 | N18 | 125.5° | 120.9° |
H4 | C4 | N18 | 117.2° | 119.6° |
C13 | C5 | C7 | 120.8° | 120.8° |
C13 | C5 | C10 | 122.1° | 120.8° |
C5 | C13 | N19 | 110.6° | 109.5° |
C5 | C13 | H113 | 109.2° | 109.4° |
C5 | C13 | H213 | 109.2° | 109.5° |
C8 | C6 | C1 | 120.8° | 119.9° |
C6 | C8 | C3 | 119.8° | 119.6° |
C8 | C6 | C14 | 119.8° | 119.8° |
C6 | C8 | N20 | 117.4° | 120.3° |
C1 | C6 | C14 | 119.4° | 120.3° |
C5 | C7 | C17 | 122.3° | 120.4° |
C7 | C5 | C10 | 117.1° | 118.4° |
C7 | C17 | H117 | 110.6° | 109.5° |
C7 | C17 | H217 | 110.6° | 109.4° |
C7 | C17 | O26 | 105.1° | 109.5° |
C3 | C8 | N20 | 122.8° | 120.0° |
O24 | C10 | C5 | 120.1° | 120.5° |
O24 | C10 | C11 | 119.2° | 120.4° |
C10 | O24 | HO24 | 109.5° | 114.0° |
C5 | C10 | C11 | 120.6° | 119.0° |
C10 | C11 | C16 | 120.1° | 119.7° |
C10 | C11 | N18 | 123.2° | 120.7° |
N20 | C12 | C15 | 119.3° | 120.3° |
C12 | N20 | C8 | 123.3° | 120.5° |
C12 | N20 | C25 | 107.2° | 108.3° |
N20 | C12 | N37 | 112.9° | 108.4° |
N19 | C13 | H113 | 109.2° | 109.4° |
N19 | C13 | H213 | 109.2° | 109.5° |
C13 | N19 | C15 | 122.7° | 120.0° |
C13 | N19 | HN19 | 106.1° | 120.0° |
H113 | C13 | H213 | 109.5° | 109.5° |
C6 | C14 | H14 | 118.6° | 120.3° |
C6 | C14 | C15 | 122.8° | 119.3° |
H14 | C14 | C15 | 118.6° | 120.3° |
C12 | C15 | C14 | 117.3° | 119.7° |
C12 | C15 | N19 | 115.8° | 120.1° |
C15 | C12 | N37 | 127.8° | 131.3° |
C14 | C15 | N19 | 126.9° | 120.2° |
C11 | C16 | H116 | 109.5° | 109.5° |
C11 | C16 | H216 | 109.4° | 109.5° |
C11 | C16 | H316 | 109.5° | 109.4° |
C16 | C11 | N18 | 116.7° | 119.7° |
H116 | C16 | H216 | 109.5° | 109.5° |
H116 | C16 | H316 | 109.5° | 109.4° |
H216 | C16 | H316 | 109.5° | 109.5° |
H117 | C17 | H217 | 109.5° | 109.5° |
H117 | C17 | O26 | 110.5° | 109.5° |
H217 | C17 | O26 | 110.6° | 109.5° |
C11 | N18 | C4 | 115.5° | 121.8° |
C15 | N19 | HN19 | 106.0° | 120.0° |
C8 | N20 | C25 | 129.5° | 131.2° |
O22 | P27 | O26 | 104.9° | 109.5° |
O22 | P27 | O21 | 113.1° | 109.4° |
O22 | P27 | O23 | 113.6° | 109.5° |
N20 | C25 | O36 | 130.4° | 126.2° |
N20 | C25 | N35 | 103.4° | 107.8° |
O36 | C25 | N35 | 126.1° | 126.1° |
C17 | O26 | P27 | 122.3° | 123.0° |
O26 | P27 | O21 | 105.8° | 109.5° |
O26 | P27 | O23 | 102.2° | 109.5° |
O21 | P27 | O23 | 115.6° | 109.5° |
P27 | O21 | H21 | 109.5° | 113.9° |
P27 | O23 | H22 | 109.5° | 114.0° |
O28 | C29 | C34 | 118.3° | 120.1° |
O28 | C29 | C30 | 121.5° | 120.1° |
C34 | C29 | C30 | 120.1° | 119.9° |
C29 | C34 | C33 | 120.3° | 120.0° |
C29 | C34 | H34 | 119.9° | 120.0° |
C31 | C30 | C29 | 119.4° | 120.0° |
C31 | C30 | H30 | 120.3° | 120.1° |
C30 | C31 | C32 | 120.5° | 120.0° |
C30 | C31 | H31 | 119.7° | 120.0° |
C29 | C30 | H30 | 120.3° | 120.0° |
C32 | C31 | H31 | 119.8° | 120.0° |
C31 | C32 | C33 | 120.0° | 120.2° |
C31 | C32 | H32 | 120.0° | 119.9° |
C33 | C32 | H32 | 120.0° | 120.0° |
C32 | C33 | H33 | 120.2° | 120.0° |
C32 | C33 | C34 | 119.7° | 120.0° |
H33 | C33 | C34 | 120.2° | 120.0° |
C33 | C34 | H34 | 119.9° | 120.0° |
C25 | N35 | HN35 | 124.0° | 126.2° |
C25 | N35 | N37 | 112.0° | 107.5° |
HN35 | N35 | N37 | 124.0° | 126.2° |
N35 | N37 | C12 | 104.5° | 108.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | H1 | C6 | 180.0° | 179.7° |
C1 | C2 | C9 | O28 | 178.4° | 179.9° |
C1 | C2 | C9 | C3 | 1.2° | 0.6° |
C2 | C1 | C6 | C8 | 0.0° | 0.0° |
C1 | C2 | C9 | H9 | 178.8° | 179.9° |
C2 | C1 | C6 | C14 | 178.4° | 180.0° |
C1 | C2 | O28 | C29 | 72.2° | 67.5° |
H1 | C1 | C2 | C9 | 178.9° | 180.0° |
H1 | C1 | C2 | O28 | 0.5° | 0.0° |
H1 | C1 | C6 | C8 | 180.0° | 179.8° |
H1 | C1 | C6 | C14 | 1.6° | 0.3° |
C2 | C9 | C3 | H9 | 180.0° | 179.4° |
C2 | C9 | C3 | H3 | 179.9° | 180.0° |
C9 | C2 | C1 | C6 | 1.1° | 0.3° |
C2 | C9 | C3 | C8 | 0.1° | 0.7° |
C9 | C2 | O28 | C29 | 109.5° | 112.6° |
O28 | C2 | C9 | C3 | 179.6° | 179.4° |
O28 | C2 | C1 | C6 | 179.5° | 179.7° |
O28 | C2 | C9 | H9 | 0.4° | 0.0° |
C2 | O28 | C29 | C34 | 163.1° | 6.1° |
C2 | O28 | C29 | C30 | 17.6° | 173.6° |
C9 | C3 | H3 | C8 | 180.0° | 179.3° |
C9 | C3 | C8 | C6 | 1.0° | 0.4° |
C9 | C3 | C8 | N20 | 179.7° | 179.7° |
H3 | C3 | C8 | C6 | 179.0° | 179.7° |
H3 | C3 | C9 | H9 | 0.1° | 0.6° |
H3 | C3 | C8 | N20 | 0.3° | 0.4° |
C7 | C4 | H4 | N18 | 180.0° | 179.6° |
C4 | C7 | C5 | C13 | 179.5° | 180.0° |
C4 | C7 | C5 | C17 | 178.4° | 179.9° |
C4 | C7 | C5 | C10 | 1.3° | 0.1° |
C4 | C7 | C17 | H117 | 9.3° | 120.0° |
C4 | C7 | C17 | H217 | 130.7° | 120.0° |
C7 | C4 | N18 | C11 | 2.2° | 0.1° |
C4 | C7 | C17 | O26 | 110.0° | 0.0° |
H4 | C4 | C7 | C5 | 179.3° | 180.0° |
H4 | C4 | C7 | C17 | 0.9° | 0.1° |
H4 | C4 | N18 | C11 | 177.8° | 179.7° |
C13 | C5 | C7 | C10 | 179.2° | 180.0° |
C13 | C5 | C7 | C17 | 2.1° | 0.0° |
C13 | C5 | C10 | O24 | 0.9° | 0.1° |
C13 | C5 | C10 | C11 | 179.2° | 179.5° |
C5 | C13 | N19 | H113 | 120.2° | 119.9° |
C5 | C13 | N19 | H213 | 120.2° | 120.1° |
C5 | C13 | H113 | H213 | 119.5° | 120.0° |
C5 | C13 | N19 | C15 | 154.3° | 180.0° |
C5 | C13 | N19 | HN19 | 32.5° | 0.1° |
C8 | C6 | C1 | C14 | 178.4° | 180.0° |
C6 | C8 | C3 | N20 | 179.3° | 179.9° |
C6 | C8 | N20 | C12 | 1.4° | 0.1° |
C8 | C6 | C14 | H14 | 179.9° | 180.0° |
C8 | C6 | C14 | C15 | 0.1° | 0.0° |
C6 | C8 | N20 | C25 | 178.7° | 179.9° |
C1 | C6 | C8 | C3 | 1.1° | 0.1° |
C1 | C6 | C14 | H14 | 1.5° | 0.0° |
C1 | C6 | C14 | C15 | 178.5° | 180.0° |
C1 | C6 | C8 | N20 | 179.6° | 179.9° |
C7 | C5 | C10 | O24 | 179.9° | 180.0° |
C7 | C5 | C10 | C11 | 1.6° | 0.4° |
C7 | C5 | C13 | N19 | 152.1° | 90.0° |
C7 | C5 | C13 | H113 | 87.7° | 150.1° |
C7 | C5 | C13 | H213 | 31.9° | 30.1° |
C5 | C7 | C17 | H117 | 172.3° | 60.0° |
C5 | C7 | C17 | H217 | 50.9° | 60.0° |
C5 | C7 | C4 | N18 | 0.6° | 0.3° |
C5 | C7 | C17 | O26 | 68.4° | 180.0° |
C17 | C7 | C5 | C10 | 177.1° | 180.0° |
C7 | C17 | H117 | H217 | 122.1° | 120.0° |
C7 | C17 | H117 | O26 | 115.9° | 120.0° |
C7 | C17 | H217 | O26 | 115.9° | 120.0° |
C17 | C7 | C4 | N18 | 179.1° | 179.7° |
C7 | C17 | O26 | P27 | 158.2° | 180.0° |
C8 | C3 | C9 | H9 | 179.9° | 179.9° |
C3 | C8 | N20 | C12 | 179.3° | 180.0° |
C3 | C8 | C6 | C14 | 179.5° | 180.0° |
C3 | C8 | N20 | C25 | 2.0° | 0.2° |
O24 | C10 | C5 | C11 | 178.3° | 179.6° |
O24 | C10 | C11 | C16 | 0.1° | 0.1° |
O24 | C10 | C11 | N18 | 178.4° | 179.7° |
C10 | C5 | C13 | N19 | 28.7° | 89.9° |
C10 | C5 | C13 | H113 | 91.4° | 30.0° |
C10 | C5 | C13 | H213 | 148.9° | 150.0° |
C5 | C10 | C11 | C16 | 178.2° | 179.5° |
C5 | C10 | C11 | N18 | 0.1° | 0.7° |
C5 | C10 | O24 | HO24 | 180.0° | 90.0° |
C10 | C11 | C16 | N18 | 178.4° | 179.8° |
C10 | C11 | C16 | H116 | 178.4° | 90.0° |
C10 | C11 | C16 | H216 | 61.6° | 150.0° |
C10 | C11 | C16 | H316 | 58.4° | 30.0° |
C10 | C11 | N18 | C4 | 1.8° | 0.5° |
C11 | C10 | O24 | HO24 | 1.7° | 89.6° |
N20 | C12 | C15 | N37 | 179.0° | 179.9° |
N20 | C12 | C15 | C14 | 0.7° | 0.0° |
N20 | C12 | C15 | N19 | 179.0° | 180.0° |
C12 | N20 | C8 | C25 | 177.3° | 179.8° |
C12 | N20 | C25 | O36 | 178.5° | 179.9° |
C12 | N20 | C25 | N35 | 1.3° | 0.0° |
N20 | C12 | N37 | N35 | 0.0° | 0.0° |
N19 | C13 | H113 | H213 | 119.5° | 120.1° |
C13 | N19 | C15 | C12 | 173.8° | 180.0° |
C13 | N19 | C15 | C14 | 6.5° | 0.0° |
C13 | N19 | C15 | HN19 | 121.8° | 180.0° |
H113 | C13 | N19 | C15 | 85.5° | 60.1° |
H113 | C13 | N19 | HN19 | 152.7° | 120.0° |
H213 | C13 | N19 | C15 | 34.2° | 60.0° |
H213 | C13 | N19 | HN19 | 87.7° | 120.0° |
C6 | C14 | H14 | C15 | 180.0° | 180.0° |
C6 | C14 | C15 | C12 | 0.8° | 0.0° |
C6 | C14 | C15 | N19 | 178.8° | 180.0° |
C14 | C6 | C8 | N20 | 1.2° | 0.1° |
H14 | C14 | C15 | C12 | 179.1° | 180.0° |
H14 | C14 | C15 | N19 | 1.2° | 0.0° |
C12 | C15 | C14 | N19 | 179.7° | 180.0° |
C12 | C15 | N19 | HN19 | 64.4° | 0.0° |
C15 | C12 | N20 | C8 | 0.5° | 0.1° |
C15 | C12 | N20 | C25 | 178.3° | 180.0° |
C15 | C12 | N37 | N35 | 179.1° | 180.0° |
C14 | C15 | N19 | HN19 | 115.3° | 180.0° |
C14 | C15 | C12 | N37 | 179.7° | 179.9° |
C11 | C16 | H116 | H216 | 120.0° | 120.0° |
C11 | C16 | H116 | H316 | 120.0° | 119.9° |
C11 | C16 | H216 | H316 | 120.0° | 120.0° |
C16 | C11 | N18 | C4 | 179.9° | 179.8° |
H116 | C16 | H216 | H316 | 120.0° | 120.0° |
H116 | C16 | C11 | N18 | 0.0° | 90.3° |
H216 | C16 | C11 | N18 | 120.0° | 29.8° |
H316 | C16 | C11 | N18 | 120.0° | 149.8° |
H117 | C17 | H217 | O26 | 122.0° | 120.0° |
H117 | C17 | O26 | P27 | 38.8° | 60.0° |
H217 | C17 | O26 | P27 | 82.5° | 60.0° |
N19 | C15 | C12 | N37 | 0.0° | 0.1° |
C8 | N20 | C25 | O36 | 0.8° | 0.1° |
C8 | N20 | C25 | N35 | 178.9° | 179.9° |
C8 | N20 | C12 | N37 | 178.7° | 179.9° |
O22 | P27 | O26 | C17 | 117.8° | 55.0° |
O22 | P27 | O26 | O21 | 119.8° | 119.9° |
O22 | P27 | O26 | O23 | 118.8° | 120.0° |
O22 | P27 | O21 | O23 | 133.4° | 119.9° |
O22 | P27 | O21 | H21 | 0.0° | 180.0° |
O22 | P27 | O23 | H22 | 0.0° | 59.9° |
N20 | C25 | O36 | N35 | 179.7° | 180.0° |
N20 | C25 | N35 | HN35 | 178.6° | 180.0° |
N20 | C25 | N35 | N37 | 1.4° | 0.1° |
C25 | N20 | C12 | N37 | 0.8° | 0.0° |
O36 | C25 | N35 | HN35 | 1.6° | 0.0° |
O36 | C25 | N35 | N37 | 178.4° | 179.9° |
C17 | O26 | P27 | O21 | 2.0° | 65.0° |
C17 | O26 | P27 | O23 | 123.4° | 175.0° |
O26 | P27 | O21 | O23 | 112.3° | 120.1° |
O26 | P27 | O21 | H21 | 114.2° | 60.0° |
O26 | P27 | O23 | H22 | 112.4° | 179.9° |
O21 | P27 | O23 | H22 | 133.2° | 60.0° |
O23 | P27 | O21 | H21 | 133.5° | 60.0° |
O28 | C29 | C34 | C30 | 179.3° | 179.7° |
O28 | C29 | C30 | C31 | 179.0° | 180.0° |
O28 | C29 | C30 | H30 | 1.0° | 0.1° |
O28 | C29 | C34 | C33 | 179.2° | 179.8° |
O28 | C29 | C34 | H34 | 0.8° | 0.0° |
C34 | C29 | C30 | C31 | 1.7° | 0.3° |
C34 | C29 | C30 | H30 | 178.3° | 179.8° |
C29 | C34 | C33 | C32 | 0.1° | 0.5° |
C29 | C34 | C33 | H33 | 179.9° | 179.7° |
C29 | C34 | C33 | H34 | 180.0° | 179.7° |
C31 | C30 | C29 | H30 | 180.0° | 179.9° |
C30 | C31 | C32 | H31 | 180.0° | 180.0° |
C30 | C31 | C32 | C33 | 0.8° | 0.0° |
C30 | C31 | C32 | H32 | 179.2° | 180.0° |
C29 | C30 | C31 | C32 | 0.6° | 0.0° |
C29 | C30 | C31 | H31 | 179.4° | 179.9° |
C30 | C29 | C34 | C33 | 1.5° | 0.6° |
C30 | C29 | C34 | H34 | 178.5° | 179.7° |
H30 | C30 | C31 | C32 | 179.4° | 180.0° |
H30 | C30 | C31 | H31 | 0.6° | 0.0° |
C31 | C32 | C33 | H32 | 180.0° | 180.0° |
C31 | C32 | C33 | H33 | 179.0° | 180.0° |
C31 | C32 | C33 | C34 | 1.0° | 0.3° |
H31 | C31 | C32 | C33 | 179.2° | 180.0° |
H31 | C31 | C32 | H32 | 0.8° | 0.1° |
C32 | C33 | H33 | C34 | 180.0° | 179.8° |
C32 | C33 | C34 | H34 | 179.9° | 179.7° |
H32 | C32 | C33 | H33 | 1.0° | 0.1° |
H32 | C32 | C33 | C34 | 179.0° | 179.7° |
H33 | C33 | C34 | H34 | 0.1° | 0.0° |
C25 | N35 | HN35 | N37 | 180.0° | 179.9° |
C25 | N35 | N37 | C12 | 0.9° | 0.1° |
HN35 | N35 | N37 | C12 | 179.1° | 180.0° |