J32
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
C3 | C3A | sing | 1.47Å | 1.40Å | Aromatic |
C2 | C1 | sing | 1.47Å | 1.40Å | Aromatic |
C4 | C3A | doub | 1.31Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.48Å | 1.40Å | Aromatic |
C3A | C1A | sing | 1.48Å | 1.40Å | Aromatic |
C1 | C1C | doub | 1.31Å | 1.40Å | Aromatic |
C5 | C5A | doub | 1.31Å | 1.40Å | Aromatic |
C1A | C1C | sing | 1.47Å | 1.40Å | Aromatic |
C1A | C1B | doub | 1.31Å | 1.40Å | Aromatic |
C1C | C10 | sing | 1.47Å | 1.40Å | Aromatic |
C5A | C1B | sing | 1.48Å | 1.41Å | Aromatic |
C5A | C6 | sing | 1.47Å | 1.40Å | Aromatic |
C1B | C8A | sing | 1.47Å | 1.41Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C4A | sing | 1.40Å | 1.39Å | Aromatic |
C10 | C9 | doub | 1.32Å | 1.40Å | Aromatic |
C12 | C2A | sing | 1.38Å | 1.41Å | Aromatic |
C6 | C16 | sing | 1.43Å | 1.43Å | |
C6 | C7 | doub | 1.32Å | 1.39Å | Aromatic |
C16 | C15 | trip | 1.17Å | 1.17Å | |
C15 | C4A | sing | 1.43Å | 1.43Å | |
C4A | C14 | doub | 1.40Å | 1.39Å | Aromatic |
C8A | C9 | sing | 1.47Å | 1.40Å | Aromatic |
C8A | C8 | doub | 1.31Å | 1.40Å | Aromatic |
C2A | C4' | sing | 1.51Å | 1.52Å | |
C2A | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | C8 | sing | 1.47Å | 1.38Å | Aromatic |
C4' | O1 | sing | 1.43Å | 1.46Å | |
C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
O1 | C3' | sing | 1.43Å | 1.46Å | |
C3' | C2' | sing | 1.53Å | 1.56Å | |
C2' | C1' | sing | 1.53Å | 1.55Å | |
C2' | O5' | sing | 1.43Å | 1.46Å | |
C1' | O3' | sing | 1.43Å | 1.33Å | |
O5' | P | sing | 1.61Å | 1.60Å | |
P | OP2 | sing | 1.61Å | 1.50Å | |
P | OP1 | doub | 1.48Å | 1.50Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
OP2 | H15 | sing | 0.97Å | 0.95Å | |
C2' | H2' | sing | 1.09Å | 1.10Å | |
C3' | H3' | sing | 1.09Å | 1.10Å | |
C3' | H3'' | sing | 1.09Å | 1.10Å | |
C4' | H4' | sing | 1.09Å | 1.10Å | |
C4' | H4'' | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C1' | H1'' | sing | 1.09Å | 1.10Å | |
C1' | H1' | sing | 1.09Å | 1.10Å | |
O3' | H16 | sing | 0.97Å | 0.95Å | |
P | OP3 | sing | 1.61Å | 1.59Å | |
OP3 | HP3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C3 | C3A | 120.0° | 119.4° |
C3 | C2 | C1 | 120.3° | 122.8° |
C3 | C2 | H2 | 119.8° | 118.6° |
C2 | C3 | H3 | 120.0° | 120.3° |
C3 | C3A | C4 | 120.1° | 122.6° |
C3 | C3A | C1A | 119.8° | 117.6° |
C3A | C3 | H3 | 120.0° | 120.3° |
C2 | C1 | C1C | 119.8° | 122.0° |
C2 | C1 | H1 | 120.1° | 119.0° |
C1 | C2 | H2 | 119.9° | 118.6° |
C3A | C4 | C5 | 120.1° | 120.0° |
C4 | C3A | C1A | 120.0° | 119.8° |
C3A | C4 | H4 | 119.9° | 120.0° |
C4 | C5 | C5A | 119.9° | 120.0° |
C5 | C4 | H4 | 120.0° | 120.0° |
C4 | C5 | H5 | 120.0° | 120.0° |
C3A | C1A | C1C | 120.0° | 119.2° |
C3A | C1A | C1B | 120.1° | 120.2° |
C1 | C1C | C1A | 120.1° | 119.1° |
C1 | C1C | C10 | 119.7° | 121.8° |
C1C | C1 | H1 | 120.1° | 119.0° |
C5 | C5A | C1B | 120.0° | 119.8° |
C5 | C5A | C6 | 121.9° | 122.6° |
C5A | C5 | H5 | 120.0° | 120.0° |
C1C | C1A | C1B | 120.0° | 120.6° |
C1A | C1C | C10 | 120.2° | 119.1° |
C1A | C1B | C5A | 119.9° | 120.2° |
C1A | C1B | C8A | 119.7° | 120.6° |
C1C | C10 | C9 | 120.0° | 120.3° |
C1C | C10 | H10 | 120.0° | 119.8° |
C1B | C5A | C6 | 118.1° | 117.6° |
C5A | C1B | C8A | 120.5° | 119.2° |
C5A | C6 | C16 | 127.1° | 120.3° |
C5A | C6 | C7 | 121.2° | 119.4° |
C1B | C8A | C9 | 120.2° | 119.1° |
C1B | C8A | C8 | 120.2° | 119.1° |
C12 | C11 | C4A | 118.3° | 119.8° |
C11 | C12 | C2A | 120.9° | 120.1° |
C11 | C12 | H12 | 119.6° | 119.9° |
C12 | C11 | H11 | 120.8° | 120.1° |
C11 | C4A | C15 | 125.0° | 120.1° |
C11 | C4A | C14 | 121.3° | 119.8° |
C4A | C11 | H11 | 120.8° | 120.1° |
C10 | C9 | C8A | 120.0° | 120.3° |
C9 | C10 | H10 | 120.0° | 119.9° |
C10 | C9 | H9 | 120.0° | 119.9° |
C12 | C2A | C4' | 120.8° | 119.8° |
C12 | C2A | C13 | 119.1° | 120.3° |
C2A | C12 | H12 | 119.5° | 120.0° |
C16 | C6 | C7 | 111.6° | 120.3° |
C6 | C16 | C15 | 175.7° | 180.0° |
C6 | C7 | C8 | 120.7° | 122.8° |
C6 | C7 | H7 | 119.7° | 118.6° |
C16 | C15 | C4A | 175.9° | 180.0° |
C15 | C4A | C14 | 113.5° | 120.1° |
C4A | C14 | C13 | 120.2° | 119.8° |
C4A | C14 | H14 | 119.9° | 120.1° |
C9 | C8A | C8 | 119.6° | 121.8° |
C8A | C9 | H9 | 120.0° | 119.9° |
C8A | C8 | C7 | 119.2° | 122.0° |
C8A | C8 | H8 | 120.4° | 119.0° |
C4' | C2A | C13 | 120.1° | 119.8° |
C2A | C4' | O1 | 113.1° | 109.5° |
C2A | C4' | H4' | 108.6° | 109.4° |
C2A | C4' | H4'' | 108.6° | 109.5° |
C2A | C13 | C14 | 120.1° | 120.1° |
C2A | C13 | H13 | 119.9° | 119.9° |
C8 | C7 | H7 | 119.6° | 118.6° |
C7 | C8 | H8 | 120.4° | 119.0° |
C4' | O1 | C3' | 119.4° | 114.0° |
O1 | C4' | H4' | 108.6° | 109.4° |
O1 | C4' | H4'' | 108.6° | 109.5° |
C13 | C14 | H14 | 119.9° | 120.0° |
C14 | C13 | H13 | 120.0° | 120.0° |
O1 | C3' | C2' | 112.7° | 109.5° |
O1 | C3' | H3' | 108.6° | 109.4° |
O1 | C3' | H3'' | 108.6° | 109.5° |
C3' | C2' | C1' | 114.0° | 109.5° |
C3' | C2' | O5' | 108.9° | 109.5° |
C3' | C2' | H2' | 107.6° | 109.4° |
C2' | C3' | H3' | 108.7° | 109.5° |
C2' | C3' | H3'' | 108.7° | 109.5° |
C1' | C2' | O5' | 109.8° | 109.5° |
C2' | C1' | O3' | 108.3° | 109.5° |
C1' | C2' | H2' | 107.6° | 109.5° |
C2' | C1' | H1'' | 109.8° | 109.5° |
C2' | C1' | H1' | 109.8° | 109.5° |
C2' | O5' | P | 121.5° | 123.0° |
O5' | C2' | H2' | 108.8° | 109.5° |
O3' | C1' | H1'' | 109.8° | 109.4° |
O3' | C1' | H1' | 109.8° | 109.5° |
C1' | O3' | H16 | 109.5° | 114.0° |
O5' | P | OP2 | 112.8° | 109.5° |
O5' | P | OP1 | 116.6° | 109.4° |
O5' | P | OP3 | 105.3° | 109.5° |
OP2 | P | OP1 | 117.6° | 109.5° |
P | OP2 | H15 | 109.5° | 114.0° |
OP2 | P | OP3 | 102.2° | 109.5° |
OP1 | P | OP3 | 99.2° | 109.5° |
H3' | C3' | H3'' | 109.5° | 109.5° |
H4' | C4' | H4'' | 109.5° | 109.5° |
H1'' | C1' | H1' | 109.4° | 109.5° |
P | OP3 | HP3 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C3 | C3A | H3 | 180.0° | 180.0° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C2 | C3 | C3A | C4 | 179.1° | 180.0° |
C2 | C3 | C3A | C1A | 0.6° | 0.0° |
C3 | C2 | C1 | C1C | 0.5° | 0.0° |
C3 | C2 | C1 | H1 | 179.5° | 179.7° |
C3A | C3 | C2 | C1 | 0.1° | 0.0° |
C3 | C3A | C4 | C1A | 179.6° | 180.0° |
C3 | C3A | C4 | C5 | 179.1° | 179.9° |
C3 | C3A | C1A | C1C | 0.9° | 0.0° |
C3 | C3A | C1A | C1B | 179.7° | 179.6° |
C3A | C3 | C2 | H2 | 179.9° | 180.0° |
C3 | C3A | C4 | H4 | 0.9° | 0.0° |
C2 | C1 | C1C | H1 | 180.0° | 179.7° |
C2 | C1 | C1C | C1A | 0.2° | 0.0° |
C2 | C1 | C1C | C10 | 180.0° | 179.7° |
C1 | C2 | C3 | H3 | 179.9° | 179.9° |
C3A | C4 | C5 | H4 | 180.0° | 179.9° |
C3A | C4 | C5 | C5A | 0.5° | 0.1° |
C4 | C3A | C1A | C1C | 178.8° | 180.0° |
C4 | C3A | C1A | C1B | 0.7° | 0.4° |
C4 | C3A | C3 | H3 | 1.0° | 0.1° |
C3A | C4 | C5 | H5 | 179.5° | 180.0° |
C5 | C4 | C3A | C1A | 1.2° | 0.0° |
C4 | C5 | C5A | H5 | 180.0° | 179.9° |
C4 | C5 | C5A | C1B | 0.7° | 0.2° |
C4 | C5 | C5A | C6 | 179.9° | 180.0° |
C3A | C1A | C1C | C1 | 0.5° | 0.0° |
C3A | C1A | C1C | C1B | 179.4° | 179.6° |
C3A | C1A | C1C | C10 | 179.3° | 179.7° |
C3A | C1A | C1B | C5A | 0.6° | 0.7° |
C3A | C1A | C1B | C8A | 179.7° | 179.7° |
C1A | C3A | C3 | H3 | 179.4° | 180.0° |
C1A | C3A | C4 | H4 | 178.8° | 179.9° |
C1 | C1C | C1A | C10 | 179.8° | 179.7° |
C1 | C1C | C1A | C1B | 179.9° | 179.6° |
C1 | C1C | C10 | C9 | 179.7° | 180.0° |
C1C | C1 | C2 | H2 | 179.5° | 180.0° |
C1 | C1C | C10 | H10 | 0.3° | 0.0° |
C5 | C5A | C1B | C1A | 1.3° | 0.7° |
C5 | C5A | C1B | C6 | 179.4° | 179.7° |
C5 | C5A | C1B | C8A | 179.0° | 179.7° |
C5 | C5A | C6 | C16 | 0.7° | 0.1° |
C5 | C5A | C6 | C7 | 176.6° | 180.0° |
C5A | C5 | C4 | H4 | 179.5° | 180.0° |
C1C | C1A | C1B | C5A | 180.0° | 179.6° |
C1C | C1A | C1B | C8A | 0.3° | 0.7° |
C1A | C1C | C10 | C9 | 0.5° | 0.3° |
C1A | C1C | C1 | H1 | 179.8° | 179.7° |
C1A | C1C | C10 | H10 | 179.5° | 179.7° |
C1B | C1A | C1C | C10 | 0.1° | 0.6° |
C1A | C1B | C5A | C8A | 179.7° | 179.0° |
C1A | C1B | C5A | C6 | 179.3° | 179.6° |
C1A | C1B | C8A | C9 | 0.3° | 0.3° |
C1A | C1B | C8A | C8 | 179.8° | 179.7° |
C1C | C10 | C9 | H10 | 180.0° | 180.0° |
C1C | C10 | C9 | C8A | 0.5° | 0.0° |
C10 | C1C | C1 | H1 | 0.0° | 0.0° |
C1C | C10 | C9 | H9 | 179.6° | 180.0° |
C1B | C5A | C6 | C16 | 179.9° | 179.7° |
C1B | C5A | C6 | C7 | 2.7° | 0.3° |
C5A | C1B | C8A | C9 | 180.0° | 179.3° |
C5A | C1B | C8A | C8 | 0.5° | 0.7° |
C1B | C5A | C5 | H5 | 179.3° | 179.7° |
C6 | C5A | C1B | C8A | 0.3° | 0.6° |
C5A | C6 | C16 | C7 | 177.5° | 179.9° |
C5A | C6 | C16 | C15 | 178.4° | 10.9° |
C5A | C6 | C7 | C8 | 4.4° | 0.0° |
C6 | C5A | C5 | H5 | 0.1° | 0.1° |
C5A | C6 | C7 | H7 | 175.7° | 180.0° |
C1B | C8A | C9 | C10 | 0.1° | 0.0° |
C1B | C8A | C9 | C8 | 179.5° | 180.0° |
C1B | C8A | C8 | C7 | 1.0° | 0.4° |
C1B | C8A | C8 | H8 | 179.0° | 179.7° |
C1B | C8A | C9 | H9 | 180.0° | 180.0° |
C12 | C11 | C4A | H11 | 180.0° | 180.0° |
C11 | C12 | C2A | H12 | 180.0° | 180.0° |
C12 | C11 | C4A | C15 | 173.7° | 180.0° |
C12 | C11 | C4A | C14 | 1.9° | 0.0° |
C11 | C12 | C2A | C4' | 179.7° | 180.0° |
C11 | C12 | C2A | C13 | 0.1° | 0.2° |
C4A | C11 | C12 | C2A | 2.1° | 0.0° |
C11 | C4A | C15 | C16 | 169.2° | 176.4° |
C11 | C4A | C15 | C14 | 175.9° | 180.0° |
C11 | C4A | C14 | C13 | 0.5° | 0.2° |
C4A | C11 | C12 | H12 | 177.9° | 180.0° |
C11 | C4A | C14 | H14 | 179.6° | 180.0° |
C10 | C9 | C8A | H9 | 180.0° | 180.0° |
C10 | C9 | C8A | C8 | 179.4° | 180.0° |
C12 | C2A | C4' | C13 | 179.8° | 179.8° |
C12 | C2A | C4' | O1 | 171.2° | 89.8° |
C12 | C2A | C13 | C14 | 2.3° | 0.4° |
C12 | C2A | C4' | H4' | 50.6° | 150.3° |
C12 | C2A | C4' | H4'' | 68.3° | 30.3° |
C2A | C12 | C11 | H11 | 177.8° | 180.0° |
C12 | C2A | C13 | H13 | 177.8° | 179.7° |
C6 | C16 | C15 | C4A | 1.0° | 165.6° |
C16 | C6 | C7 | C8 | 177.9° | 179.9° |
C16 | C6 | C7 | H7 | 2.1° | 0.0° |
C7 | C6 | C16 | C15 | 4.1° | 169.2° |
C6 | C7 | C8 | C8A | 3.4° | 0.1° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | H8 | 176.6° | 180.0° |
C16 | C15 | C4A | C14 | 6.7° | 3.6° |
C15 | C4A | C14 | C13 | 176.5° | 179.8° |
C15 | C4A | C11 | H11 | 6.3° | 0.0° |
C15 | C4A | C14 | H14 | 3.5° | 0.0° |
C4A | C14 | C13 | C2A | 2.6° | 0.4° |
C4A | C14 | C13 | H14 | 180.0° | 179.8° |
C14 | C4A | C11 | H11 | 178.1° | 180.0° |
C4A | C14 | C13 | H13 | 177.5° | 179.7° |
C9 | C8A | C8 | C7 | 178.5° | 179.6° |
C9 | C8A | C8 | H8 | 1.5° | 0.3° |
C8A | C9 | C10 | H10 | 179.5° | 180.0° |
C8A | C8 | C7 | H8 | 180.0° | 179.9° |
C8A | C8 | C7 | H7 | 176.6° | 180.0° |
C8 | C8A | C9 | H9 | 0.6° | 0.0° |
C2A | C4' | O1 | H4' | 120.5° | 120.0° |
C2A | C4' | O1 | H4'' | 120.5° | 120.0° |
C4' | C2A | C13 | C14 | 177.9° | 179.8° |
C2A | C4' | O1 | C3' | 88.0° | 180.0° |
C2A | C4' | H4' | H4'' | 118.3° | 120.0° |
C4' | C2A | C12 | H12 | 0.3° | 0.0° |
C4' | C2A | C13 | H13 | 2.1° | 0.0° |
C13 | C2A | C4' | O1 | 8.6° | 90.0° |
C2A | C13 | C14 | H13 | 180.0° | 179.8° |
C13 | C2A | C4' | H4' | 129.2° | 30.0° |
C13 | C2A | C4' | H4'' | 111.9° | 150.0° |
C13 | C2A | C12 | H12 | 179.9° | 179.8° |
C2A | C13 | C14 | H14 | 177.5° | 179.8° |
C4' | O1 | C3' | C2' | 152.2° | 180.0° |
C4' | O1 | C3' | H3' | 87.3° | 60.0° |
C4' | O1 | C3' | H3'' | 31.7° | 60.0° |
O1 | C4' | H4' | H4'' | 118.4° | 120.0° |
O1 | C3' | C2' | H3' | 120.5° | 119.9° |
O1 | C3' | C2' | H3'' | 120.5° | 120.0° |
O1 | C3' | C2' | C1' | 7.8° | 55.0° |
O1 | C3' | C2' | O5' | 115.2° | 65.0° |
O1 | C3' | C2' | H2' | 127.0° | 175.0° |
O1 | C3' | H3' | H3'' | 118.5° | 120.0° |
C3' | O1 | C4' | H4' | 151.5° | 60.1° |
C3' | O1 | C4' | H4'' | 32.5° | 60.0° |
C3' | C2' | C1' | O5' | 122.5° | 120.1° |
C3' | C2' | C1' | H2' | 119.2° | 119.9° |
C3' | C2' | O5' | H2' | 117.0° | 120.0° |
C3' | C2' | C1' | O3' | 171.4° | 55.0° |
C3' | C2' | O5' | P | 132.4° | 120.0° |
C2' | C3' | H3' | H3'' | 118.6° | 120.1° |
C3' | C2' | C1' | H1'' | 51.6° | 64.9° |
C3' | C2' | C1' | H1' | 68.7° | 175.0° |
C1' | C2' | O5' | H2' | 117.5° | 120.0° |
C2' | C1' | O3' | H1'' | 119.8° | 120.0° |
C2' | C1' | O3' | H1' | 119.8° | 120.0° |
C1' | C2' | O5' | P | 102.1° | 120.0° |
C1' | C2' | C3' | H3' | 112.7° | 175.0° |
C1' | C2' | C3' | H3'' | 128.3° | 65.0° |
C2' | C1' | H1'' | H1' | 120.5° | 120.1° |
C2' | C1' | O3' | H16 | 3.5° | 180.0° |
O5' | C2' | C1' | O3' | 48.9° | 65.0° |
C2' | O5' | P | OP2 | 73.8° | 175.0° |
C2' | O5' | P | OP1 | 66.7° | 55.0° |
O5' | C2' | C3' | H3' | 124.3° | 54.9° |
O5' | C2' | C3' | H3'' | 5.3° | 175.0° |
O5' | C2' | C1' | H1'' | 70.9° | 175.0° |
O5' | C2' | C1' | H1' | 168.7° | 55.0° |
C2' | O5' | P | OP3 | 175.5° | 65.0° |
O3' | C1' | C2' | H2' | 69.3° | 175.0° |
O3' | C1' | H1'' | H1' | 120.6° | 119.9° |
O5' | P | OP2 | OP1 | 140.1° | 120.0° |
O5' | P | OP2 | OP3 | 112.6° | 120.0° |
O5' | P | OP1 | OP3 | 112.3° | 120.0° |
O5' | P | OP2 | H15 | 140.1° | 180.0° |
P | O5' | C2' | H2' | 15.5° | 0.0° |
O5' | P | OP3 | HP3 | 121.0° | 60.1° |
OP2 | P | OP1 | OP3 | 109.0° | 120.0° |
OP2 | P | OP3 | HP3 | 120.9° | 59.9° |
OP1 | P | OP2 | H15 | 0.0° | 60.0° |
OP1 | P | OP3 | HP3 | 0.0° | 180.0° |
H1 | C1 | C2 | H2 | 0.5° | 0.4° |
H2 | C2 | C3 | H3 | 0.1° | 0.0° |
H4 | C4 | C5 | H5 | 0.6° | 0.1° |
H7 | C7 | C8 | H8 | 3.4° | 0.1° |
H15 | OP2 | P | OP3 | 107.3° | 60.0° |
H2' | C2' | C3' | H3' | 6.6° | 65.1° |
H2' | C2' | C3' | H3'' | 112.5° | 55.0° |
H2' | C2' | C1' | H1'' | 170.8° | 55.0° |
H2' | C2' | C1' | H1' | 50.5° | 65.0° |
H12 | C12 | C11 | H11 | 2.2° | 0.0° |
H14 | C14 | C13 | H13 | 2.5° | 0.1° |
H10 | C10 | C9 | H9 | 0.4° | 0.0° |
H1'' | C1' | O3' | H16 | 116.3° | 60.0° |
H1' | C1' | O3' | H16 | 123.3° | 60.0° |