M0G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
C4 | N | sing | 1.40Å | 1.42Å | |
C8 | C9 | sing | 1.51Å | 1.51Å | |
N | C3 | sing | 1.35Å | 1.35Å | |
O1 | C3 | doub | 1.21Å | 1.22Å | |
CL | C14 | sing | 1.74Å | 1.74Å | |
C3 | C2 | sing | 1.51Å | 1.56Å | |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C2 | sing | 1.51Å | 1.53Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
O | C2 | sing | 1.43Å | 1.42Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C | sing | 1.53Å | 1.52Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
O | H8 | sing | 0.97Å | 0.95Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
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 | |
N | H14 | sing | 0.97Å | 1.00Å | |
C9 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | N1 | C5 | 117.3° | 121.8° |
N1 | C6 | C7 | 123.5° | 120.9° |
N1 | C6 | H2 | 118.2° | 119.5° |
N1 | C5 | C4 | 123.6° | 120.7° |
N1 | C5 | H1 | 118.2° | 119.6° |
C6 | C7 | C8 | 119.7° | 119.2° |
C7 | C6 | H2 | 118.3° | 119.5° |
C6 | C7 | H3 | 120.2° | 120.4° |
C5 | C4 | C8 | 118.5° | 119.1° |
C5 | C4 | N | 121.8° | 120.5° |
C4 | C5 | H1 | 118.2° | 119.7° |
C7 | C8 | C4 | 117.4° | 118.3° |
C7 | C8 | C9 | 120.5° | 120.8° |
C8 | C7 | H3 | 120.1° | 120.4° |
C8 | C4 | N | 119.6° | 120.4° |
C4 | C8 | C9 | 122.1° | 120.8° |
C4 | N | C3 | 124.6° | 120.0° |
C4 | N | H14 | 117.7° | 120.0° |
C8 | C9 | H15 | 109.5° | 109.5° |
C8 | C9 | H16 | 109.5° | 109.5° |
C8 | C9 | H17 | 109.5° | 109.5° |
N | C3 | O1 | 123.0° | 120.0° |
N | C3 | C2 | 117.4° | 120.0° |
C3 | N | H14 | 117.7° | 120.0° |
O1 | C3 | C2 | 119.6° | 120.0° |
CL | C14 | C15 | 118.9° | 120.1° |
CL | C14 | C13 | 119.2° | 120.0° |
C3 | C2 | C10 | 107.4° | 109.5° |
C3 | C2 | O | 110.4° | 109.5° |
C3 | C2 | C1 | 109.9° | 109.5° |
C15 | C14 | C13 | 121.9° | 120.0° |
C14 | C15 | C10 | 119.5° | 120.0° |
C14 | C15 | H5 | 120.2° | 119.9° |
C14 | C13 | C12 | 118.6° | 120.0° |
C14 | C13 | H4 | 120.7° | 120.0° |
C15 | C10 | C2 | 120.5° | 120.0° |
C15 | C10 | C11 | 118.9° | 120.0° |
C10 | C15 | H5 | 120.2° | 120.1° |
C13 | C12 | C11 | 120.3° | 120.0° |
C12 | C13 | H4 | 120.7° | 120.0° |
C13 | C12 | H6 | 119.9° | 120.0° |
C2 | C10 | C11 | 120.5° | 120.0° |
C10 | C2 | O | 109.1° | 109.4° |
C10 | C2 | C1 | 111.3° | 109.5° |
C10 | C11 | C12 | 120.8° | 120.1° |
C10 | C11 | H7 | 119.6° | 120.0° |
O | C2 | C1 | 108.7° | 109.4° |
C2 | O | H8 | 109.5° | 114.0° |
C2 | C1 | C | 114.5° | 109.5° |
C2 | C1 | H9 | 108.2° | 109.4° |
C2 | C1 | H10 | 108.2° | 109.5° |
C11 | C12 | H6 | 119.8° | 120.0° |
C12 | C11 | H7 | 119.6° | 120.0° |
C | C1 | H9 | 108.2° | 109.5° |
C | C1 | H10 | 108.2° | 109.5° |
C1 | C | H11 | 109.5° | 109.4° |
C1 | C | H12 | 109.5° | 109.5° |
C1 | C | H13 | 109.5° | 109.5° |
H9 | C1 | H10 | 109.5° | 109.5° |
H11 | C | H12 | 109.4° | 109.4° |
H11 | C | H13 | 109.5° | 109.5° |
H12 | C | H13 | 109.5° | 109.5° |
H15 | C9 | H16 | 109.5° | 109.4° |
H15 | C9 | H17 | 109.5° | 109.4° |
H16 | C9 | H17 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C6 | C7 | H2 | 180.0° | 179.9° |
C6 | N1 | C5 | C4 | 1.1° | 0.1° |
N1 | C6 | C7 | C8 | 1.3° | 0.1° |
C6 | N1 | C5 | H1 | 178.9° | 180.0° |
N1 | C6 | C7 | H3 | 178.7° | 180.0° |
C5 | N1 | C6 | C7 | 0.6° | 0.1° |
N1 | C5 | C4 | H1 | 180.0° | 180.0° |
N1 | C5 | C4 | C8 | 2.0° | 0.0° |
N1 | C5 | C4 | N | 173.4° | 180.0° |
C5 | N1 | C6 | H2 | 179.3° | 179.9° |
C6 | C7 | C8 | H3 | 180.0° | 180.0° |
C6 | C7 | C8 | C4 | 0.3° | 0.0° |
C6 | C7 | C8 | C9 | 178.7° | 179.9° |
C5 | C4 | C8 | C7 | 1.2° | 0.0° |
C5 | C4 | C8 | N | 175.5° | 180.0° |
C5 | C4 | C8 | C9 | 179.8° | 180.0° |
C5 | C4 | N | C3 | 85.6° | 34.5° |
C5 | C4 | N | H14 | 94.4° | 145.4° |
C7 | C8 | C4 | C9 | 179.0° | 179.9° |
C7 | C8 | C4 | N | 174.3° | 180.0° |
C8 | C7 | C6 | H2 | 178.7° | 180.0° |
C7 | C8 | C9 | H15 | 90.5° | 90.1° |
C7 | C8 | C9 | H16 | 149.5° | 29.9° |
C7 | C8 | C9 | H17 | 29.5° | 149.9° |
C8 | C4 | N | C3 | 89.8° | 145.6° |
C8 | C4 | C5 | H1 | 178.0° | 179.9° |
C4 | C8 | C7 | H3 | 179.7° | 180.0° |
C8 | C4 | N | H14 | 90.2° | 34.5° |
C4 | C8 | C9 | H15 | 90.5° | 90.0° |
C4 | C8 | C9 | H16 | 29.5° | 150.0° |
C4 | C8 | C9 | H17 | 149.4° | 30.0° |
N | C4 | C8 | C9 | 4.7° | 0.1° |
C4 | N | C3 | H14 | 180.0° | 179.9° |
C4 | N | C3 | O1 | 3.6° | 4.3° |
C4 | N | C3 | C2 | 174.2° | 175.6° |
N | C4 | C5 | H1 | 6.6° | 0.0° |
C9 | C8 | C7 | H3 | 1.3° | 0.0° |
C8 | C9 | H15 | H16 | 120.0° | 120.0° |
C8 | C9 | H15 | H17 | 120.0° | 120.1° |
C8 | C9 | H16 | H17 | 120.0° | 120.0° |
N | C3 | O1 | C2 | 177.7° | 179.9° |
N | C3 | C2 | C10 | 146.6° | 154.9° |
N | C3 | C2 | O | 27.8° | 35.0° |
N | C3 | C2 | C1 | 92.2° | 85.0° |
O1 | C3 | C2 | C10 | 35.6° | 25.0° |
O1 | C3 | C2 | O | 154.4° | 145.0° |
O1 | C3 | C2 | C1 | 85.6° | 95.0° |
O1 | C3 | N | H14 | 176.4° | 175.6° |
CL | C14 | C15 | C13 | 178.8° | 179.9° |
CL | C14 | C15 | C10 | 178.6° | 180.0° |
CL | C14 | C13 | C12 | 178.3° | 179.7° |
CL | C14 | C13 | H4 | 1.7° | 0.0° |
CL | C14 | C15 | H5 | 1.4° | 0.1° |
C3 | C2 | C10 | C15 | 92.2° | 90.3° |
C3 | C2 | C10 | O | 119.7° | 120.0° |
C3 | C2 | C10 | C1 | 120.3° | 120.0° |
C3 | C2 | C10 | C11 | 84.8° | 90.0° |
C3 | C2 | O | C1 | 120.6° | 120.0° |
C3 | C2 | C1 | C | 71.8° | 175.0° |
C3 | C2 | O | H8 | 180.0° | 60.0° |
C3 | C2 | C1 | H9 | 167.4° | 55.0° |
C3 | C2 | C1 | H10 | 48.9° | 65.0° |
C2 | C3 | N | H14 | 5.9° | 4.5° |
C14 | C15 | C10 | H5 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 0.5° | 0.2° |
C14 | C15 | C10 | C2 | 176.9° | 180.0° |
C14 | C15 | C10 | C11 | 0.2° | 0.3° |
C15 | C14 | C13 | H4 | 179.5° | 180.0° |
C13 | C14 | C15 | C10 | 0.3° | 0.0° |
C14 | C13 | C12 | H4 | 180.0° | 179.7° |
C14 | C13 | C12 | C11 | 0.6° | 0.3° |
C13 | C14 | C15 | H5 | 179.7° | 180.0° |
C14 | C13 | C12 | H6 | 179.4° | 179.7° |
C15 | C10 | C2 | C11 | 177.0° | 179.8° |
C15 | C10 | C2 | O | 27.5° | 149.7° |
C15 | C10 | C2 | C1 | 147.5° | 29.8° |
C15 | C10 | C11 | C12 | 0.3° | 0.2° |
C15 | C10 | C11 | H7 | 179.7° | 179.7° |
C13 | C12 | C11 | C10 | 0.5° | 0.1° |
C13 | C12 | C11 | H6 | 180.0° | 180.0° |
C13 | C12 | C11 | H7 | 179.4° | 180.0° |
C10 | C2 | O | C1 | 121.5° | 120.0° |
C2 | C10 | C11 | C12 | 176.7° | 180.0° |
C10 | C2 | C1 | C | 169.3° | 55.0° |
C2 | C10 | C15 | H5 | 3.1° | 0.0° |
C2 | C10 | C11 | H7 | 3.3° | 0.0° |
C10 | C2 | O | H8 | 62.2° | 60.0° |
C10 | C2 | C1 | H9 | 48.6° | 65.0° |
C10 | C2 | C1 | H10 | 69.9° | 175.0° |
C11 | C10 | C2 | O | 155.5° | 30.0° |
C11 | C10 | C2 | C1 | 35.5° | 150.0° |
C10 | C11 | C12 | H7 | 180.0° | 180.0° |
C11 | C10 | C15 | H5 | 179.9° | 179.8° |
C10 | C11 | C12 | H6 | 179.5° | 179.9° |
O | C2 | C1 | C | 49.2° | 65.0° |
O | C2 | C1 | H9 | 71.6° | 175.1° |
O | C2 | C1 | H10 | 169.9° | 55.1° |
C2 | C1 | C | H9 | 120.7° | 119.9° |
C2 | C1 | C | H10 | 120.8° | 120.0° |
C1 | C2 | O | H8 | 59.4° | 180.0° |
C2 | C1 | H9 | H10 | 117.7° | 120.0° |
C2 | C1 | C | H11 | 180.0° | 180.0° |
C2 | C1 | C | H12 | 60.0° | 60.1° |
C2 | C1 | C | H13 | 60.0° | 60.0° |
C11 | C12 | C13 | H4 | 179.4° | 180.0° |
C | C1 | H9 | H10 | 117.7° | 120.0° |
C1 | C | H11 | H12 | 120.0° | 119.9° |
C1 | C | H11 | H13 | 120.0° | 120.0° |
C1 | C | H12 | H13 | 120.0° | 120.0° |
H2 | C6 | C7 | H3 | 1.3° | 0.0° |
H4 | C13 | C12 | H6 | 0.6° | 0.0° |
H6 | C12 | C11 | H7 | 0.6° | 0.0° |
H9 | C1 | C | H11 | 59.2° | 60.1° |
H9 | C1 | C | H12 | 179.2° | 180.0° |
H9 | C1 | C | H13 | 60.8° | 60.0° |
H10 | C1 | C | H11 | 59.3° | 60.0° |
H10 | C1 | C | H12 | 60.7° | 60.0° |
H10 | C1 | C | H13 | 179.3° | 180.0° |
H11 | C | H12 | H13 | 120.0° | 120.1° |
H15 | C9 | H16 | H17 | 120.0° | 119.9° |