MRN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C8 | sing | 1.35Å | 1.34Å | |
N | C9 | sing | 1.40Å | 1.36Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
O1 | C8 | doub | 1.22Å | 1.22Å | |
C2 | C3 | doub | 1.40Å | 1.50Å | Aromatic |
C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
O2 | C11 | sing | 1.36Å | 1.38Å | |
O2 | C15 | sing | 1.43Å | 1.44Å | |
C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C3 | C8 | sing | 1.48Å | 1.51Å | |
C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C9 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C15 | C17 | sing | 1.53Å | 1.52Å | |
N | HN | sing | 0.97Å | 1.00Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
C16 | H16B | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | N | C9 | 125.3° | 120.0° |
N | C8 | O1 | 122.8° | 120.0° |
N | C8 | C3 | 118.5° | 120.0° |
C8 | N | HN | 117.4° | 120.0° |
N | C9 | C10 | 118.9° | 120.0° |
N | C9 | C14 | 121.8° | 120.0° |
C9 | N | HN | 117.3° | 120.0° |
C1 | C2 | C3 | 122.2° | 120.1° |
C1 | C2 | C7 | 118.9° | 120.1° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H1A | 109.5° | 109.4° |
C2 | C1 | H1B | 109.5° | 109.5° |
O1 | C8 | C3 | 118.7° | 120.0° |
C3 | C2 | C7 | 118.9° | 119.8° |
C2 | C3 | C4 | 118.4° | 119.7° |
C2 | C3 | C8 | 122.1° | 120.1° |
C2 | C7 | C6 | 120.3° | 120.2° |
C2 | C7 | H7 | 119.9° | 119.9° |
C11 | O2 | C15 | 123.5° | 117.0° |
O2 | C11 | C10 | 119.9° | 120.0° |
O2 | C11 | C12 | 120.9° | 120.0° |
O2 | C15 | C16 | 110.2° | 109.5° |
O2 | C15 | C17 | 110.6° | 109.5° |
O2 | C15 | H15 | 108.3° | 109.5° |
C4 | C3 | C8 | 119.6° | 120.1° |
C3 | C4 | C5 | 120.4° | 119.8° |
C3 | C4 | H4 | 119.8° | 120.1° |
C4 | C5 | C6 | 121.1° | 120.2° |
C5 | C4 | H4 | 119.8° | 120.0° |
C4 | C5 | H5 | 119.4° | 119.9° |
C5 | C6 | C7 | 120.9° | 120.3° |
C6 | C5 | H5 | 119.4° | 119.9° |
C5 | C6 | H6 | 119.6° | 119.9° |
C7 | C6 | H6 | 119.5° | 119.9° |
C6 | C7 | H7 | 119.8° | 119.9° |
C10 | C9 | C14 | 119.2° | 119.9° |
C9 | C10 | C11 | 120.6° | 119.8° |
C9 | C10 | H10 | 119.7° | 120.1° |
C9 | C14 | C13 | 120.7° | 120.0° |
C9 | C14 | H14 | 119.7° | 120.0° |
C10 | C11 | C12 | 119.2° | 120.0° |
C11 | C10 | H10 | 119.7° | 120.1° |
C11 | C12 | C13 | 120.6° | 120.0° |
C11 | C12 | H12 | 119.7° | 120.0° |
C12 | C13 | C14 | 119.6° | 120.2° |
C13 | C12 | H12 | 119.7° | 120.0° |
C12 | C13 | H13 | 120.2° | 119.9° |
C14 | C13 | H13 | 120.2° | 119.9° |
C13 | C14 | H14 | 119.7° | 120.0° |
C16 | C15 | C17 | 109.6° | 109.4° |
C16 | C15 | H15 | 109.3° | 109.5° |
C15 | C16 | H16 | 109.5° | 109.5° |
C15 | C16 | H16A | 109.4° | 109.4° |
C15 | C16 | H16B | 109.5° | 109.4° |
C17 | C15 | H15 | 108.8° | 109.5° |
C15 | C17 | H17 | 109.5° | 109.4° |
C15 | C17 | H17A | 109.4° | 109.5° |
C15 | C17 | H17B | 109.5° | 109.4° |
H1 | C1 | H1A | 109.4° | 109.5° |
H1 | C1 | H1B | 109.5° | 109.5° |
H1A | C1 | H1B | 109.5° | 109.5° |
H16 | C16 | H16A | 109.5° | 109.5° |
H16 | C16 | H16B | 109.5° | 109.5° |
H16A | C16 | H16B | 109.5° | 109.5° |
H17 | C17 | H17A | 109.5° | 109.5° |
H17 | C17 | H17B | 109.4° | 109.5° |
H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | N | C9 | HN | 180.0° | 179.8° |
N | C8 | O1 | C3 | 179.6° | 180.0° |
N | C8 | C3 | C2 | 130.2° | 173.9° |
N | C8 | C3 | C4 | 49.7° | 6.0° |
C8 | N | C9 | C10 | 172.7° | 36.3° |
C8 | N | C9 | C14 | 7.7° | 143.3° |
C9 | N | C8 | O1 | 34.5° | 5.9° |
C9 | N | C8 | C3 | 145.9° | 174.2° |
N | C9 | C10 | C14 | 179.7° | 179.7° |
N | C9 | C10 | C11 | 179.9° | 179.9° |
N | C9 | C14 | C13 | 179.8° | 179.8° |
N | C9 | C10 | H10 | 0.1° | 0.1° |
N | C9 | C14 | H14 | 0.2° | 0.0° |
C1 | C2 | C3 | C7 | 179.9° | 179.8° |
C1 | C2 | C3 | C4 | 179.9° | 180.0° |
C1 | C2 | C3 | C8 | 0.0° | 0.0° |
C1 | C2 | C7 | C6 | 179.9° | 179.7° |
C2 | C1 | H1 | H1A | 120.0° | 119.9° |
C2 | C1 | H1 | H1B | 120.0° | 120.0° |
C2 | C1 | H1A | H1B | 120.0° | 120.0° |
C1 | C2 | C7 | H7 | 0.1° | 0.0° |
O1 | C8 | C3 | C2 | 49.4° | 6.0° |
O1 | C8 | C3 | C4 | 130.7° | 174.0° |
O1 | C8 | N | HN | 145.5° | 173.9° |
C2 | C3 | C4 | C8 | 179.9° | 180.0° |
C2 | C3 | C4 | C5 | 0.0° | 0.1° |
C3 | C2 | C7 | C6 | 0.0° | 0.5° |
C3 | C2 | C1 | H1 | 90.1° | 83.2° |
C3 | C2 | C1 | H1A | 150.0° | 156.8° |
C3 | C2 | C1 | H1B | 30.0° | 36.8° |
C2 | C3 | C4 | H4 | 180.0° | 180.0° |
C3 | C2 | C7 | H7 | 180.0° | 179.8° |
C7 | C2 | C3 | C4 | 0.0° | 0.2° |
C7 | C2 | C3 | C8 | 179.9° | 179.7° |
C2 | C7 | C6 | C5 | 0.0° | 0.6° |
C2 | C7 | C6 | H7 | 180.0° | 179.7° |
C7 | C2 | C1 | H1 | 90.0° | 97.0° |
C7 | C2 | C1 | H1A | 30.0° | 23.0° |
C7 | C2 | C1 | H1B | 150.0° | 143.0° |
C2 | C7 | C6 | H6 | 180.0° | 179.7° |
O2 | C11 | C10 | C9 | 179.8° | 180.0° |
O2 | C11 | C10 | C12 | 179.1° | 180.0° |
O2 | C11 | C12 | C13 | 179.7° | 180.0° |
C11 | O2 | C15 | C16 | 137.1° | 84.0° |
C11 | O2 | C15 | C17 | 101.5° | 156.1° |
O2 | C11 | C10 | H10 | 0.2° | 0.0° |
O2 | C11 | C12 | H12 | 0.2° | 0.0° |
C11 | O2 | C15 | H15 | 17.6° | 36.1° |
C15 | O2 | C11 | C10 | 121.5° | 174.3° |
C15 | O2 | C11 | C12 | 59.4° | 5.7° |
O2 | C15 | C16 | C17 | 122.0° | 120.0° |
O2 | C15 | C16 | H15 | 118.9° | 120.0° |
O2 | C15 | C17 | H15 | 118.8° | 120.0° |
O2 | C15 | C16 | H16 | 180.0° | 180.0° |
O2 | C15 | C16 | H16A | 60.0° | 60.0° |
O2 | C15 | C16 | H16B | 60.0° | 60.0° |
O2 | C15 | C17 | H17 | 180.0° | 60.0° |
O2 | C15 | C17 | H17A | 60.0° | 180.0° |
O2 | C15 | C17 | H17B | 60.0° | 60.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.0° | 0.1° |
C3 | C4 | C5 | H5 | 180.0° | 180.0° |
C8 | C3 | C4 | C5 | 179.9° | 179.9° |
C3 | C8 | N | HN | 34.1° | 6.0° |
C8 | C3 | C4 | H4 | 0.1° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 0.0° | 0.3° |
C4 | C5 | C6 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | H6 | 180.0° | 179.7° |
C6 | C5 | C4 | H4 | 180.0° | 180.0° |
C5 | C6 | C7 | H7 | 180.0° | 179.7° |
C7 | C6 | C5 | H5 | 180.0° | 179.7° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 0.6° | 0.0° |
C10 | C9 | C14 | C13 | 0.2° | 0.5° |
C10 | C9 | N | HN | 7.3° | 143.8° |
C10 | C9 | C14 | H14 | 179.9° | 179.6° |
C14 | C9 | C10 | C11 | 0.4° | 0.3° |
C9 | C14 | C13 | C12 | 0.1° | 0.5° |
C9 | C14 | C13 | H14 | 180.0° | 179.9° |
C14 | C9 | N | HN | 172.3° | 36.5° |
C14 | C9 | C10 | H10 | 179.5° | 179.8° |
C9 | C14 | C13 | H13 | 179.8° | 179.8° |
C10 | C11 | C12 | C13 | 0.6° | 0.0° |
C10 | C11 | C12 | H12 | 179.4° | 179.9° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.4° | 0.2° |
C12 | C11 | C10 | H10 | 179.3° | 180.0° |
C11 | C12 | C13 | H13 | 179.6° | 180.0° |
C12 | C13 | C14 | H13 | 180.0° | 179.8° |
C12 | C13 | C14 | H14 | 179.9° | 179.7° |
C14 | C13 | C12 | H12 | 179.6° | 179.8° |
C16 | C15 | C17 | H15 | 119.5° | 120.0° |
C15 | C16 | H16 | H16A | 120.0° | 119.9° |
C15 | C16 | H16 | H16B | 120.0° | 120.0° |
C15 | C16 | H16A | H16B | 120.0° | 119.9° |
C16 | C15 | C17 | H17 | 58.3° | 180.0° |
C16 | C15 | C17 | H17A | 178.3° | 60.0° |
C16 | C15 | C17 | H17B | 61.7° | 60.0° |
C17 | C15 | C16 | H16 | 58.0° | 60.0° |
C17 | C15 | C16 | H16A | 62.0° | 180.0° |
C17 | C15 | C16 | H16B | 178.0° | 60.0° |
C15 | C17 | H17 | H17A | 120.0° | 120.0° |
C15 | C17 | H17 | H17B | 120.0° | 120.0° |
C15 | C17 | H17A | H17B | 120.0° | 120.0° |
H1 | C1 | H1A | H1B | 120.0° | 120.0° |
H4 | C4 | C5 | H5 | 0.0° | 0.1° |
H5 | C5 | C6 | H6 | 0.0° | 0.1° |
H6 | C6 | C7 | H7 | 0.0° | 0.0° |
H12 | C12 | C13 | H13 | 0.4° | 0.1° |
H13 | C13 | C14 | H14 | 0.1° | 0.1° |
H15 | C15 | C16 | H16 | 61.2° | 60.0° |
H15 | C15 | C16 | H16A | 178.8° | 60.0° |
H15 | C15 | C16 | H16B | 58.9° | 180.0° |
H15 | C15 | C17 | H17 | 61.2° | 60.0° |
H15 | C15 | C17 | H17A | 58.8° | 60.0° |
H15 | C15 | C17 | H17B | 178.8° | 180.0° |
H16 | C16 | H16A | H16B | 120.0° | 120.1° |
H17 | C17 | H17A | H17B | 120.0° | 120.0° |