N00
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | doub | 1.21Å | 1.21Å | |
C5 | C4 | sing | 1.51Å | 1.51Å | |
C2 | C1 | sing | 1.51Å | 1.52Å | |
C2 | O | sing | 1.34Å | 1.31Å | |
C4 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C1 | C3 | sing | 1.51Å | 1.53Å | |
C1 | C | sing | 1.53Å | 1.52Å | |
N | C6 | sing | 1.38Å | 1.38Å | Aromatic |
N | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
C3 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
C7 | C10 | sing | 1.47Å | 1.45Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | CL | sing | 1.74Å | 1.74Å | |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
N | H8 | sing | 0.97Å | 1.00Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
C | H13 | sing | 1.09Å | 1.10Å | |
O | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | C1 | 121.9° | 120.0° |
O1 | C2 | O | 123.7° | 120.0° |
C5 | C4 | C6 | 119.8° | 119.9° |
C5 | C4 | C3 | 122.6° | 119.9° |
C4 | C5 | H1 | 109.5° | 109.5° |
C4 | C5 | H2 | 109.4° | 109.4° |
C4 | C5 | H3 | 109.5° | 109.5° |
C1 | C2 | O | 114.4° | 120.0° |
C2 | C1 | C3 | 112.7° | 109.5° |
C2 | C1 | C | 110.1° | 109.5° |
C2 | C1 | H10 | 107.2° | 109.5° |
C2 | O | H14 | 109.5° | 117.0° |
C6 | C4 | C3 | 117.6° | 120.1° |
C4 | C6 | N | 127.9° | 132.4° |
C4 | C6 | C7 | 122.6° | 119.2° |
C4 | C3 | C1 | 120.7° | 119.8° |
C4 | C3 | C9 | 119.5° | 120.5° |
C3 | C1 | C | 112.1° | 109.5° |
C1 | C3 | C9 | 119.8° | 119.7° |
C3 | C1 | H10 | 107.2° | 109.4° |
C | C1 | H10 | 107.2° | 109.5° |
C1 | C | H11 | 109.5° | 109.5° |
C1 | C | H12 | 109.5° | 109.5° |
C1 | C | H13 | 109.5° | 109.5° |
C6 | N | C11 | 108.8° | 110.3° |
N | C6 | C7 | 109.3° | 108.4° |
C6 | N | H8 | 125.6° | 124.8° |
N | C11 | C12 | 129.2° | 132.3° |
N | C11 | C10 | 109.1° | 108.4° |
C11 | N | H8 | 125.6° | 124.9° |
C6 | C7 | C10 | 106.3° | 106.5° |
C6 | C7 | C8 | 118.7° | 120.1° |
C3 | C9 | C8 | 122.3° | 120.2° |
C3 | C9 | H9 | 118.9° | 119.9° |
C11 | C12 | C13 | 118.9° | 120.1° |
C12 | C11 | C10 | 121.6° | 119.3° |
C11 | C12 | H7 | 120.6° | 120.0° |
C12 | C13 | C14 | 119.7° | 120.6° |
C12 | C13 | H5 | 120.1° | 119.7° |
C13 | C12 | H7 | 120.6° | 120.0° |
C11 | C10 | C7 | 106.4° | 106.5° |
C11 | C10 | C15 | 118.8° | 120.1° |
C10 | C7 | C8 | 134.9° | 133.4° |
C7 | C10 | C15 | 134.8° | 133.4° |
C7 | C8 | C9 | 119.1° | 119.8° |
C7 | C8 | H4 | 120.5° | 120.1° |
C9 | C8 | H4 | 120.4° | 120.1° |
C8 | C9 | H9 | 118.9° | 119.9° |
C13 | C14 | C15 | 122.3° | 120.3° |
C13 | C14 | CL | 118.8° | 119.9° |
C14 | C13 | H5 | 120.2° | 119.7° |
C10 | C15 | C14 | 118.7° | 119.7° |
C10 | C15 | H6 | 120.6° | 120.1° |
C15 | C14 | CL | 118.9° | 119.9° |
C14 | C15 | H6 | 120.6° | 120.2° |
H1 | C5 | H2 | 109.4° | 109.5° |
H1 | C5 | H3 | 109.5° | 109.5° |
H2 | C5 | H3 | 109.5° | 109.4° |
H11 | C | H12 | 109.5° | 109.5° |
H11 | C | H13 | 109.5° | 109.5° |
H12 | C | H13 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | C1 | O | 179.3° | 180.0° |
O1 | C2 | C1 | C3 | 128.3° | 0.0° |
O1 | C2 | C1 | C | 105.7° | 120.0° |
O1 | C2 | C1 | H10 | 10.6° | 120.0° |
O1 | C2 | O | H14 | 0.0° | 0.0° |
C5 | C4 | C6 | C3 | 178.9° | 179.8° |
C5 | C4 | C3 | C1 | 6.1° | 0.3° |
C5 | C4 | C6 | N | 6.4° | 0.3° |
C5 | C4 | C6 | C7 | 178.4° | 179.7° |
C5 | C4 | C3 | C9 | 175.8° | 179.7° |
C4 | C5 | H1 | H2 | 120.0° | 120.0° |
C4 | C5 | H1 | H3 | 120.0° | 120.0° |
C4 | C5 | H2 | H3 | 120.0° | 120.0° |
C2 | C1 | C3 | C4 | 67.5° | 114.2° |
C2 | C1 | C3 | C | 124.9° | 120.0° |
C2 | C1 | C3 | H10 | 117.7° | 120.0° |
C2 | C1 | C | H10 | 116.3° | 120.0° |
C2 | C1 | C3 | C9 | 110.6° | 65.8° |
C2 | C1 | C | H11 | 180.0° | 60.0° |
C2 | C1 | C | H12 | 60.0° | 180.0° |
C2 | C1 | C | H13 | 60.0° | 60.0° |
C1 | C2 | O | H14 | 179.3° | 180.0° |
O | C2 | C1 | C3 | 52.4° | 180.0° |
O | C2 | C1 | C | 73.6° | 60.0° |
O | C2 | C1 | H10 | 170.1° | 60.1° |
C6 | C4 | C3 | C1 | 175.1° | 180.0° |
C4 | C6 | N | C7 | 175.8° | 180.0° |
C4 | C6 | N | C11 | 175.3° | 180.0° |
C6 | C4 | C3 | C9 | 3.0° | 0.0° |
C4 | C6 | C7 | C10 | 175.2° | 180.0° |
C4 | C6 | C7 | C8 | 2.4° | 0.0° |
C6 | C4 | C5 | H1 | 89.5° | 95.7° |
C6 | C4 | C5 | H2 | 150.6° | 144.2° |
C6 | C4 | C5 | H3 | 30.6° | 24.3° |
C4 | C6 | N | H8 | 4.7° | 0.0° |
C4 | C3 | C1 | C9 | 178.1° | 180.0° |
C4 | C3 | C1 | C | 167.6° | 125.8° |
C3 | C4 | C6 | N | 174.8° | 180.0° |
C3 | C4 | C6 | C7 | 0.5° | 0.0° |
C4 | C3 | C9 | C8 | 2.7° | 0.0° |
C3 | C4 | C5 | H1 | 89.3° | 84.5° |
C3 | C4 | C5 | H2 | 30.6° | 35.5° |
C3 | C4 | C5 | H3 | 150.6° | 155.5° |
C4 | C3 | C9 | H9 | 177.3° | 180.0° |
C4 | C3 | C1 | H10 | 50.2° | 5.8° |
C3 | C1 | C | H10 | 117.4° | 120.0° |
C1 | C3 | C9 | C8 | 175.4° | 180.0° |
C1 | C3 | C9 | H9 | 4.6° | 0.0° |
C3 | C1 | C | H11 | 53.7° | 180.0° |
C3 | C1 | C | H12 | 66.3° | 60.0° |
C3 | C1 | C | H13 | 173.7° | 60.0° |
C | C1 | C3 | C9 | 14.3° | 54.2° |
C1 | C | H11 | H12 | 120.0° | 120.0° |
C1 | C | H11 | H13 | 120.0° | 120.0° |
C1 | C | H12 | H13 | 120.0° | 120.0° |
C6 | N | C11 | H8 | 180.0° | 180.0° |
C6 | N | C11 | C12 | 178.0° | 180.0° |
C6 | N | C11 | C10 | 0.1° | 0.0° |
N | C6 | C7 | C10 | 0.9° | 0.0° |
N | C6 | C7 | C8 | 178.4° | 180.0° |
C11 | N | C6 | C7 | 0.5° | 0.0° |
N | C11 | C12 | C10 | 177.6° | 179.9° |
N | C11 | C12 | C13 | 176.8° | 180.0° |
N | C11 | C10 | C7 | 0.7° | 0.0° |
N | C11 | C10 | C15 | 177.2° | 180.0° |
N | C11 | C12 | H7 | 3.2° | 0.0° |
C6 | C7 | C10 | C11 | 0.9° | 0.0° |
C6 | C7 | C10 | C8 | 177.0° | 180.0° |
C6 | C7 | C8 | C9 | 2.7° | 0.0° |
C6 | C7 | C10 | C15 | 176.5° | 180.0° |
C6 | C7 | C8 | H4 | 177.3° | 180.0° |
C7 | C6 | N | H8 | 179.5° | 180.0° |
C3 | C9 | C8 | C7 | 0.2° | 0.0° |
C3 | C9 | C8 | H9 | 180.0° | 180.0° |
C3 | C9 | C8 | H4 | 179.8° | 180.0° |
C9 | C3 | C1 | H10 | 131.7° | 174.2° |
C11 | C12 | C13 | H7 | 180.0° | 180.0° |
C12 | C11 | C10 | C7 | 178.7° | 180.0° |
C11 | C12 | C13 | C14 | 0.2° | 0.0° |
C12 | C11 | C10 | C15 | 0.8° | 0.1° |
C11 | C12 | C13 | H5 | 179.8° | 180.0° |
C12 | C11 | N | H8 | 2.0° | 0.0° |
C13 | C12 | C11 | C10 | 0.8° | 0.1° |
C12 | C13 | C14 | H5 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.5° | 0.1° |
C12 | C13 | C14 | CL | 179.9° | 180.0° |
C11 | C10 | C7 | C15 | 177.4° | 179.9° |
C11 | C10 | C7 | C8 | 177.9° | 179.9° |
C11 | C10 | C15 | C14 | 0.1° | 0.1° |
C11 | C10 | C15 | H6 | 179.9° | 180.0° |
C10 | C11 | C12 | H7 | 179.1° | 179.9° |
C10 | C11 | N | H8 | 179.9° | 180.0° |
C10 | C7 | C8 | C9 | 174.0° | 180.0° |
C7 | C10 | C15 | C14 | 177.3° | 180.0° |
C10 | C7 | C8 | H4 | 6.0° | 0.0° |
C7 | C10 | C15 | H6 | 2.7° | 0.1° |
C7 | C8 | C9 | H4 | 180.0° | 180.0° |
C8 | C7 | C10 | C15 | 0.5° | 0.0° |
C7 | C8 | C9 | H9 | 179.8° | 180.0° |
C13 | C14 | C15 | C10 | 0.5° | 0.1° |
C13 | C14 | C15 | CL | 179.6° | 179.9° |
C13 | C14 | C15 | H6 | 179.5° | 180.0° |
C14 | C13 | C12 | H7 | 179.8° | 180.0° |
C10 | C15 | C14 | H6 | 180.0° | 179.9° |
C10 | C15 | C14 | CL | 179.9° | 180.0° |
C15 | C14 | C13 | H5 | 179.5° | 180.0° |
CL | C14 | C13 | H5 | 0.1° | 0.0° |
CL | C14 | C15 | H6 | 0.1° | 0.1° |
H1 | C5 | H2 | H3 | 120.0° | 120.0° |
H4 | C8 | C9 | H9 | 0.2° | 0.0° |
H5 | C13 | C12 | H7 | 0.2° | 0.0° |
H10 | C1 | C | H11 | 63.6° | 60.0° |
H10 | C1 | C | H12 | 176.3° | 60.0° |
H10 | C1 | C | H13 | 56.4° | 180.0° |
H11 | C | H12 | H13 | 120.0° | 120.0° |