MVR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N2 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
N2 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C6 | sing | 1.51Å | 1.51Å | |
C6 | C5 | sing | 1.51Å | 1.52Å | |
O | C5 | doub | 1.21Å | 1.23Å | |
C5 | N1 | sing | 1.35Å | 1.36Å | |
C2 | C1 | doub | 1.35Å | 1.36Å | Aromatic |
C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
N1 | C4 | sing | 1.46Å | 1.46Å | |
N1 | C12 | sing | 1.40Å | 1.43Å | |
C1 | N | sing | 1.35Å | 1.38Å | Aromatic |
C4 | C3 | sing | 1.51Å | 1.50Å | |
C3 | N4 | doub | 1.31Å | 1.34Å | Aromatic |
C17 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
N | N4 | sing | 1.40Å | 1.36Å | Aromatic |
N | C | sing | 1.47Å | 1.46Å | |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C18 | sing | 1.48Å | 1.48Å | |
C18 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
N3 | C22 | sing | 1.32Å | 1.35Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C21 | H10 | sing | 1.08Å | 1.08Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C9 | H13 | sing | 1.08Å | 1.08Å | |
C2 | H14 | sing | 1.08Å | 1.08Å | |
C1 | H15 | sing | 1.08Å | 1.08Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
C | H17 | sing | 1.09Å | 1.10Å | |
C | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.08Å | 1.08Å | |
C14 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | N2 | C11 | 117.3° | 121.8° |
N2 | C10 | C9 | 123.3° | 120.7° |
N2 | C10 | H6 | 118.3° | 119.7° |
N2 | C11 | C7 | 124.0° | 120.7° |
N2 | C11 | H12 | 118.0° | 119.6° |
C10 | C9 | C8 | 118.2° | 119.2° |
C9 | C10 | H6 | 118.4° | 119.6° |
C10 | C9 | H13 | 120.9° | 120.4° |
C11 | C7 | C8 | 117.2° | 119.2° |
C11 | C7 | C6 | 121.0° | 120.4° |
C7 | C11 | H12 | 118.0° | 119.6° |
C9 | C8 | C7 | 120.0° | 118.4° |
C9 | C8 | H5 | 120.0° | 120.8° |
C8 | C9 | H13 | 120.9° | 120.4° |
C8 | C7 | C6 | 121.7° | 120.4° |
C7 | C8 | H5 | 120.0° | 120.8° |
C7 | C6 | C5 | 113.0° | 109.5° |
C7 | C6 | H3 | 108.6° | 109.5° |
C7 | C6 | H4 | 108.6° | 109.5° |
C6 | C5 | O | 120.6° | 120.0° |
C6 | C5 | N1 | 117.5° | 120.0° |
C5 | C6 | H3 | 108.6° | 109.4° |
C5 | C6 | H4 | 108.6° | 109.4° |
O | C5 | N1 | 121.9° | 120.0° |
C5 | N1 | C4 | 118.2° | 120.0° |
C5 | N1 | C12 | 123.6° | 120.0° |
C1 | C2 | C3 | 105.3° | 107.9° |
C2 | C1 | N | 106.7° | 107.7° |
C1 | C2 | H14 | 127.3° | 126.1° |
C2 | C1 | H15 | 126.6° | 126.1° |
C2 | C3 | C4 | 128.8° | 125.9° |
C2 | C3 | N4 | 111.2° | 108.2° |
C3 | C2 | H14 | 127.4° | 126.0° |
C4 | N1 | C12 | 118.2° | 120.0° |
N1 | C4 | C3 | 112.2° | 109.5° |
N1 | C4 | H1 | 108.8° | 109.5° |
N1 | C4 | H2 | 108.8° | 109.5° |
N1 | C12 | C17 | 120.7° | 119.9° |
N1 | C12 | C13 | 120.0° | 120.0° |
C1 | N | N4 | 112.4° | 108.0° |
C1 | N | C | 128.2° | 126.0° |
N | C1 | H15 | 126.7° | 126.2° |
C4 | C3 | N4 | 119.9° | 125.9° |
C3 | C4 | H1 | 108.8° | 109.5° |
C3 | C4 | H2 | 108.8° | 109.4° |
C3 | N4 | N | 104.4° | 108.2° |
C12 | C17 | C16 | 120.1° | 120.0° |
C17 | C12 | C13 | 119.1° | 120.1° |
C12 | C17 | H8 | 119.9° | 120.0° |
C17 | C16 | C15 | 121.1° | 119.9° |
C16 | C17 | H8 | 119.9° | 120.0° |
C17 | C16 | H19 | 119.4° | 120.0° |
C12 | C13 | C14 | 120.2° | 120.1° |
C12 | C13 | H7 | 119.9° | 120.0° |
C16 | C15 | C14 | 118.1° | 119.9° |
C16 | C15 | C18 | 120.9° | 120.1° |
C15 | C16 | H19 | 119.5° | 120.0° |
N4 | N | C | 119.4° | 126.1° |
N | C | H16 | 109.5° | 109.5° |
N | C | H17 | 109.5° | 109.5° |
N | C | H18 | 109.5° | 109.5° |
C13 | C14 | C15 | 121.2° | 120.0° |
C14 | C13 | H7 | 119.9° | 120.0° |
C13 | C14 | H20 | 119.4° | 120.0° |
C14 | C15 | C18 | 120.9° | 120.1° |
C15 | C14 | H20 | 119.4° | 120.0° |
C15 | C18 | N3 | 116.0° | 119.7° |
C15 | C18 | C19 | 121.6° | 119.7° |
N3 | C18 | C19 | 122.2° | 120.6° |
C18 | N3 | C22 | 117.6° | 121.6° |
C18 | C19 | C20 | 118.8° | 119.0° |
C18 | C19 | H21 | 120.6° | 120.5° |
N3 | C22 | C21 | 123.7° | 120.9° |
N3 | C22 | H11 | 118.1° | 119.5° |
C19 | C20 | C21 | 119.6° | 118.5° |
C19 | C20 | H9 | 120.2° | 120.7° |
C20 | C19 | H21 | 120.6° | 120.5° |
C22 | C21 | C20 | 118.0° | 119.4° |
C22 | C21 | H10 | 121.0° | 120.3° |
C21 | C22 | H11 | 118.1° | 119.6° |
C21 | C20 | H9 | 120.2° | 120.8° |
C20 | C21 | H10 | 121.0° | 120.3° |
H1 | C4 | H2 | 109.5° | 109.4° |
H3 | C6 | H4 | 109.5° | 109.5° |
H16 | C | H17 | 109.4° | 109.4° |
H16 | C | H18 | 109.5° | 109.5° |
H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C10 | C9 | H6 | 180.0° | 179.4° |
C10 | N2 | C11 | C7 | 0.0° | 0.0° |
N2 | C10 | C9 | C8 | 0.4° | 0.6° |
C10 | N2 | C11 | H12 | 180.0° | 180.0° |
N2 | C10 | C9 | H13 | 179.6° | 180.0° |
C11 | N2 | C10 | C9 | 0.6° | 0.3° |
N2 | C11 | C7 | H12 | 180.0° | 180.0° |
N2 | C11 | C7 | C8 | 0.7° | 0.0° |
N2 | C11 | C7 | C6 | 176.2° | 179.7° |
C11 | N2 | C10 | H6 | 179.5° | 179.7° |
C10 | C9 | C8 | H13 | 180.0° | 179.4° |
C10 | C9 | C8 | C7 | 0.3° | 0.5° |
C10 | C9 | C8 | H5 | 179.7° | 179.4° |
C11 | C7 | C8 | C9 | 0.8° | 0.2° |
C11 | C7 | C8 | C6 | 176.9° | 179.8° |
C11 | C7 | C6 | C5 | 95.6° | 90.3° |
C11 | C7 | C6 | H3 | 143.9° | 149.8° |
C11 | C7 | C6 | H4 | 25.0° | 29.7° |
C11 | C7 | C8 | H5 | 179.2° | 179.7° |
C9 | C8 | C7 | H5 | 180.0° | 180.0° |
C9 | C8 | C7 | C6 | 176.0° | 180.0° |
C8 | C9 | C10 | H6 | 179.6° | 180.0° |
C8 | C7 | C6 | C5 | 87.7° | 90.0° |
C8 | C7 | C6 | H3 | 32.8° | 30.0° |
C8 | C7 | C6 | H4 | 151.8° | 150.0° |
C8 | C7 | C11 | H12 | 179.3° | 179.9° |
C7 | C8 | C9 | H13 | 179.6° | 179.9° |
C7 | C6 | C5 | H3 | 120.5° | 120.0° |
C7 | C6 | C5 | H4 | 120.5° | 120.0° |
C7 | C6 | C5 | O | 22.0° | 0.0° |
C7 | C6 | C5 | N1 | 159.5° | 180.0° |
C7 | C6 | H3 | H4 | 118.4° | 120.1° |
C6 | C7 | C8 | H5 | 3.9° | 0.0° |
C6 | C7 | C11 | H12 | 3.8° | 0.3° |
C6 | C5 | O | N1 | 178.4° | 180.0° |
C6 | C5 | N1 | C4 | 162.3° | 5.1° |
C6 | C5 | N1 | C12 | 16.7° | 174.6° |
C5 | C6 | H3 | H4 | 118.4° | 119.9° |
O | C5 | N1 | C4 | 16.2° | 174.9° |
O | C5 | N1 | C12 | 164.9° | 5.4° |
O | C5 | C6 | H3 | 142.5° | 120.0° |
O | C5 | C6 | H4 | 98.5° | 120.0° |
C5 | N1 | C4 | C12 | 179.0° | 179.7° |
C5 | N1 | C4 | C3 | 123.0° | 89.7° |
C5 | N1 | C12 | C17 | 86.9° | 112.2° |
C5 | N1 | C12 | C13 | 98.4° | 67.8° |
C5 | N1 | C4 | H1 | 2.6° | 30.3° |
C5 | N1 | C4 | H2 | 116.6° | 150.3° |
N1 | C5 | C6 | H3 | 39.0° | 60.0° |
N1 | C5 | C6 | H4 | 80.0° | 60.0° |
C1 | C2 | C3 | H14 | 180.0° | 179.9° |
C2 | C1 | N | H15 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 174.8° | 180.0° |
C1 | C2 | C3 | N4 | 0.7° | 0.2° |
C2 | C1 | N | N4 | 0.2° | 0.2° |
C2 | C1 | N | C | 178.8° | 180.0° |
C2 | C3 | C4 | N1 | 78.4° | 95.2° |
C3 | C2 | C1 | N | 0.3° | 0.0° |
C2 | C3 | C4 | N4 | 175.2° | 179.8° |
C2 | C3 | N4 | N | 0.8° | 0.3° |
C2 | C3 | C4 | H1 | 42.0° | 24.8° |
C2 | C3 | C4 | H2 | 161.2° | 144.8° |
C3 | C2 | C1 | H15 | 179.7° | 180.0° |
N1 | C4 | C3 | H1 | 120.4° | 120.0° |
N1 | C4 | C3 | H2 | 120.4° | 120.0° |
N1 | C4 | C3 | N4 | 96.8° | 85.0° |
C4 | N1 | C12 | C17 | 92.0° | 68.0° |
C4 | N1 | C12 | C13 | 82.7° | 112.0° |
N1 | C4 | H1 | H2 | 118.7° | 120.0° |
C12 | N1 | C4 | C3 | 56.0° | 90.0° |
N1 | C12 | C17 | C13 | 174.7° | 180.0° |
N1 | C12 | C17 | C16 | 172.9° | 179.5° |
N1 | C12 | C13 | C14 | 172.8° | 180.0° |
C12 | N1 | C4 | H1 | 176.4° | 150.0° |
C12 | N1 | C4 | H2 | 64.4° | 30.0° |
N1 | C12 | C13 | H7 | 7.2° | 0.3° |
N1 | C12 | C17 | H8 | 7.1° | 0.0° |
C1 | N | N4 | C3 | 0.6° | 0.3° |
C1 | N | N4 | C | 179.1° | 179.8° |
N | C1 | C2 | H14 | 179.7° | 179.9° |
C1 | N | C | H16 | 178.9° | 90.1° |
C1 | N | C | H17 | 58.9° | 149.9° |
C1 | N | C | H18 | 61.1° | 29.9° |
C4 | C3 | N4 | N | 175.2° | 179.9° |
C3 | C4 | H1 | H2 | 118.8° | 119.9° |
C4 | C3 | C2 | H14 | 5.2° | 0.1° |
C3 | N4 | N | C | 178.5° | 179.8° |
N4 | C3 | C4 | H1 | 142.8° | 155.0° |
N4 | C3 | C4 | H2 | 23.6° | 35.0° |
N4 | C3 | C2 | H14 | 179.3° | 179.7° |
C12 | C17 | C16 | H8 | 180.0° | 179.5° |
C12 | C17 | C16 | C15 | 0.0° | 0.7° |
C17 | C12 | C13 | C14 | 2.0° | 0.0° |
C17 | C12 | C13 | H7 | 178.0° | 179.7° |
C12 | C17 | C16 | H19 | 180.0° | 180.0° |
C16 | C17 | C12 | C13 | 1.9° | 0.5° |
C17 | C16 | C15 | H19 | 180.0° | 179.4° |
C17 | C16 | C15 | C14 | 1.7° | 0.4° |
C17 | C16 | C15 | C18 | 175.3° | 179.5° |
C12 | C13 | C14 | H7 | 180.0° | 179.8° |
C12 | C13 | C14 | C15 | 0.2° | 0.2° |
C13 | C12 | C17 | H8 | 178.1° | 180.0° |
C12 | C13 | C14 | H20 | 179.8° | 179.7° |
C16 | C15 | C14 | C13 | 1.6° | 0.0° |
C16 | C15 | C14 | C18 | 177.0° | 179.9° |
C16 | C15 | C18 | N3 | 36.3° | 180.0° |
C16 | C15 | C18 | C19 | 147.5° | 0.0° |
C15 | C16 | C17 | H8 | 180.0° | 179.8° |
C16 | C15 | C14 | H20 | 178.3° | 179.9° |
N4 | N | C1 | H15 | 179.8° | 179.8° |
N4 | N | C | H16 | 0.0° | 89.8° |
N4 | N | C | H17 | 120.0° | 30.2° |
N4 | N | C | H18 | 120.0° | 150.2° |
C | N | C1 | H15 | 1.2° | 0.0° |
N | C | H16 | H17 | 120.0° | 120.0° |
N | C | H16 | H18 | 120.0° | 120.0° |
N | C | H17 | H18 | 120.0° | 120.0° |
C13 | C14 | C15 | H20 | 180.0° | 180.0° |
C13 | C14 | C15 | C18 | 175.4° | 180.0° |
C14 | C15 | C18 | N3 | 140.6° | 0.0° |
C14 | C15 | C18 | C19 | 35.6° | 180.0° |
C15 | C14 | C13 | H7 | 179.8° | 180.0° |
C14 | C15 | C16 | H19 | 178.3° | 179.8° |
C15 | C18 | N3 | C19 | 176.2° | 180.0° |
C15 | C18 | N3 | C22 | 175.1° | 180.0° |
C15 | C18 | C19 | C20 | 174.6° | 180.0° |
C18 | C15 | C16 | H19 | 4.7° | 0.2° |
C18 | C15 | C14 | H20 | 4.6° | 0.0° |
C15 | C18 | C19 | H21 | 5.5° | 0.0° |
N3 | C18 | C19 | C20 | 1.4° | 0.0° |
C18 | N3 | C22 | C21 | 0.1° | 0.0° |
C18 | N3 | C22 | H11 | 179.9° | 180.0° |
N3 | C18 | C19 | H21 | 178.6° | 180.0° |
C19 | C18 | N3 | C22 | 1.1° | 0.0° |
C18 | C19 | C20 | H21 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.6° | 0.0° |
C18 | C19 | C20 | H9 | 179.4° | 180.0° |
N3 | C22 | C21 | H11 | 180.0° | 180.0° |
N3 | C22 | C21 | C20 | 0.6° | 0.1° |
N3 | C22 | C21 | H10 | 179.4° | 179.9° |
C19 | C20 | C21 | C22 | 0.3° | 0.1° |
C19 | C20 | C21 | H9 | 180.0° | 180.0° |
C19 | C20 | C21 | H10 | 179.7° | 179.9° |
C22 | C21 | C20 | H10 | 180.0° | 180.0° |
C22 | C21 | C20 | H9 | 179.6° | 180.0° |
C20 | C21 | C22 | H11 | 179.3° | 179.9° |
C21 | C20 | C19 | H21 | 179.3° | 180.0° |
H5 | C8 | C9 | H13 | 0.3° | 0.0° |
H6 | C10 | C9 | H13 | 0.4° | 0.6° |
H7 | C13 | C14 | H20 | 0.2° | 0.1° |
H8 | C17 | C16 | H19 | 0.0° | 0.4° |
H9 | C20 | C21 | H10 | 0.4° | 0.1° |
H9 | C20 | C19 | H21 | 0.6° | 0.0° |
H10 | C21 | C22 | H11 | 0.6° | 0.1° |
H14 | C2 | C1 | H15 | 0.3° | 0.1° |
H16 | C | H17 | H18 | 120.0° | 120.0° |