MI1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C1 | C6 | sing | 1.53Å | 1.57Å | |
C1 | N8 | sing | 1.47Å | 1.51Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
N3 | C2 | sing | 1.47Å | 1.47Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
N3 | C4 | sing | 1.47Å | 1.49Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C7 | C6 | sing | 1.53Å | 1.55Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C20 | N3 | sing | 1.35Å | 1.32Å | |
O21 | C20 | doub | 1.21Å | 1.23Å | |
C22 | C20 | sing | 1.51Å | 1.51Å | |
C23 | C22 | sing | 1.47Å | 1.47Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
N24 | C23 | trip | 1.14Å | 1.16Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C7 | H7B | sing | 1.09Å | 1.10Å | |
C9 | N8 | sing | 1.47Å | 1.47Å | |
N8 | C10 | sing | 1.38Å | 1.38Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C9 | H9B | sing | 1.09Å | 1.10Å | |
C10 | N19 | doub | 1.33Å | 1.38Å | Aromatic |
C10 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
C15 | C16 | sing | 1.46Å | 1.45Å | Aromatic |
C15 | C14 | doub | 1.41Å | 1.38Å | Aromatic |
C16 | C11 | doub | 1.34Å | 1.38Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C11 | N12 | sing | 1.37Å | 1.38Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C14 | N12 | sing | 1.37Å | 1.35Å | Aromatic |
C14 | N17 | sing | 1.33Å | 1.34Å | Aromatic |
C18 | N17 | doub | 1.32Å | 1.36Å | Aromatic |
N19 | C18 | sing | 1.32Å | 1.37Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.08Å | |
N12 | HN12 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 104.9° | 109.3° |
C2 | C1 | N8 | 112.4° | 109.5° |
C2 | C1 | H1 | 110.2° | 109.6° |
C1 | C2 | N3 | 105.6° | 108.8° |
C1 | C2 | H2 | 110.8° | 109.6° |
C1 | C2 | H2A | 111.6° | 109.6° |
C6 | C1 | N8 | 108.4° | 109.5° |
C6 | C1 | H1 | 114.1° | 109.5° |
C1 | C6 | C5 | 112.8° | 109.5° |
C1 | C6 | C7 | 118.9° | 109.5° |
C1 | C6 | H6 | 99.1° | 109.5° |
N8 | C1 | H1 | 106.8° | 109.5° |
C1 | N8 | C9 | 122.6° | 111.0° |
C1 | N8 | C10 | 122.8° | 111.0° |
N3 | C2 | H2 | 110.8° | 109.5° |
N3 | C2 | H2A | 111.6° | 109.7° |
C2 | N3 | C4 | 117.8° | 118.7° |
C2 | N3 | C20 | 120.5° | 120.6° |
H2 | C2 | H2A | 106.5° | 109.6° |
N3 | C4 | C5 | 105.8° | 108.8° |
N3 | C4 | H4 | 110.7° | 109.6° |
N3 | C4 | H4A | 111.5° | 109.7° |
C4 | N3 | C20 | 121.7° | 120.7° |
C5 | C4 | H4 | 110.7° | 109.6° |
C5 | C4 | H4A | 111.5° | 109.6° |
C4 | C5 | C6 | 113.1° | 109.3° |
C4 | C5 | H5 | 108.3° | 109.5° |
C4 | C5 | H5A | 107.5° | 109.5° |
H4 | C4 | H4A | 106.7° | 109.6° |
C6 | C5 | H5 | 108.3° | 109.5° |
C6 | C5 | H5A | 107.5° | 109.5° |
C5 | C6 | C7 | 107.3° | 109.4° |
C5 | C6 | H6 | 112.8° | 109.5° |
H5 | C5 | H5A | 112.4° | 109.5° |
C7 | C6 | H6 | 105.6° | 109.4° |
C6 | C7 | H7 | 109.5° | 109.4° |
C6 | C7 | H7A | 109.4° | 109.5° |
C6 | C7 | H7B | 109.5° | 109.5° |
N3 | C20 | O21 | 122.4° | 120.0° |
N3 | C20 | C22 | 117.4° | 120.0° |
O21 | C20 | C22 | 120.2° | 120.0° |
C20 | C22 | C23 | 108.3° | 109.5° |
C20 | C22 | H22 | 109.9° | 109.4° |
C20 | C22 | H22A | 110.1° | 109.5° |
C23 | C22 | H22 | 109.8° | 109.5° |
C23 | C22 | H22A | 110.1° | 109.5° |
C22 | C23 | N24 | 177.3° | 180.0° |
H22 | C22 | H22A | 108.6° | 109.5° |
H7 | C7 | H7A | 109.5° | 109.5° |
H7 | C7 | H7B | 109.4° | 109.5° |
H7A | C7 | H7B | 109.5° | 109.5° |
C9 | N8 | C10 | 114.6° | 111.0° |
N8 | C9 | H9 | 109.5° | 109.5° |
N8 | C9 | H9A | 109.5° | 109.5° |
N8 | C9 | H9B | 109.4° | 109.5° |
N8 | C10 | N19 | 119.2° | 120.8° |
N8 | C10 | C15 | 122.6° | 120.8° |
H9 | C9 | H9A | 109.4° | 109.4° |
H9 | C9 | H9B | 109.5° | 109.4° |
H9A | C9 | H9B | 109.5° | 109.5° |
N19 | C10 | C15 | 118.2° | 118.3° |
C10 | N19 | C18 | 119.4° | 121.1° |
C10 | C15 | C16 | 133.6° | 135.1° |
C10 | C15 | C14 | 117.8° | 118.6° |
C16 | C15 | C14 | 108.6° | 106.2° |
C15 | C16 | C11 | 103.6° | 106.8° |
C15 | C16 | H16 | 128.2° | 126.6° |
C15 | C14 | N12 | 108.0° | 107.1° |
C15 | C14 | N17 | 125.1° | 118.6° |
C11 | C16 | H16 | 128.2° | 126.5° |
C16 | C11 | N12 | 110.4° | 109.8° |
C16 | C11 | H11 | 124.8° | 125.1° |
N12 | C11 | H11 | 124.8° | 125.1° |
C11 | N12 | C14 | 109.3° | 110.0° |
C11 | N12 | HN12 | 125.4° | 125.0° |
N12 | C14 | N17 | 126.9° | 134.3° |
C14 | N12 | HN12 | 125.3° | 125.0° |
C14 | N17 | C18 | 115.0° | 120.7° |
N17 | C18 | N19 | 124.5° | 122.7° |
N17 | C18 | H18 | 117.7° | 118.7° |
N19 | C18 | H18 | 117.7° | 118.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | N8 | 120.3° | 119.9° |
C2 | C1 | C6 | H1 | 120.7° | 120.0° |
C2 | C1 | N8 | H1 | 121.1° | 120.1° |
C1 | C2 | N3 | H2 | 120.0° | 119.8° |
C1 | C2 | N3 | H2A | 121.5° | 119.9° |
C1 | C2 | H2 | H2A | 121.6° | 120.4° |
C1 | C2 | N3 | C4 | 69.8° | 53.6° |
C2 | C1 | C6 | C5 | 58.9° | 61.4° |
C2 | C1 | C6 | C7 | 68.0° | 58.6° |
C2 | C1 | C6 | H6 | 178.5° | 178.6° |
C1 | C2 | N3 | C20 | 113.8° | 126.3° |
C2 | C1 | N8 | C9 | 17.2° | 50.7° |
C2 | C1 | N8 | C10 | 163.3° | 174.6° |
C6 | C1 | N8 | H1 | 123.4° | 120.1° |
C6 | C1 | C2 | N3 | 63.1° | 54.7° |
C6 | C1 | C2 | H2 | 177.0° | 174.4° |
C6 | C1 | C2 | H2A | 58.4° | 65.2° |
C1 | C6 | C5 | C4 | 51.9° | 61.4° |
C1 | C6 | C5 | C7 | 132.8° | 120.1° |
C1 | C6 | C5 | H6 | 111.3° | 120.0° |
C1 | C6 | C5 | H5 | 68.0° | 58.6° |
C1 | C6 | C5 | H5A | 170.4° | 178.6° |
C1 | C6 | C7 | H6 | 110.0° | 120.0° |
C1 | C6 | C7 | H7 | 75.8° | 63.9° |
C1 | C6 | C7 | H7A | 44.2° | 176.1° |
C1 | C6 | C7 | H7B | 164.2° | 56.1° |
C6 | C1 | N8 | C9 | 98.4° | 170.5° |
C6 | C1 | N8 | C10 | 81.1° | 65.7° |
N8 | C1 | C2 | N3 | 179.3° | 174.5° |
N8 | C1 | C2 | H2 | 59.3° | 65.7° |
N8 | C1 | C2 | H2A | 59.2° | 54.6° |
N8 | C1 | C6 | C5 | 179.3° | 178.7° |
N8 | C1 | C6 | C7 | 52.4° | 61.3° |
N8 | C1 | C6 | H6 | 61.2° | 58.7° |
C1 | N8 | C9 | C10 | 179.5° | 123.9° |
C1 | N8 | C9 | H9 | 26.2° | 53.9° |
C1 | N8 | C9 | H9A | 146.2° | 173.9° |
C1 | N8 | C9 | H9B | 93.8° | 66.1° |
C1 | N8 | C10 | N19 | 178.2° | 17.2° |
C1 | N8 | C10 | C15 | 0.2° | 163.0° |
H1 | C1 | C2 | N3 | 60.2° | 65.4° |
H1 | C1 | C2 | H2 | 59.8° | 54.4° |
H1 | C1 | C2 | H2A | 178.3° | 174.8° |
H1 | C1 | C6 | C5 | 61.8° | 58.6° |
H1 | C1 | C6 | C7 | 171.3° | 178.7° |
H1 | C1 | C6 | H6 | 57.7° | 61.4° |
H1 | C1 | N8 | C9 | 138.2° | 69.5° |
H1 | C1 | N8 | C10 | 42.3° | 54.4° |
N3 | C2 | H2 | H2A | 121.6° | 120.4° |
C2 | N3 | C4 | C20 | 176.3° | 179.9° |
C2 | N3 | C4 | C5 | 58.5° | 53.6° |
C2 | N3 | C4 | H4 | 178.5° | 66.2° |
C2 | N3 | C4 | H4A | 62.9° | 173.4° |
C2 | N3 | C20 | O21 | 1.8° | 0.1° |
C2 | N3 | C20 | C22 | 179.8° | 180.0° |
H2 | C2 | N3 | C4 | 170.2° | 173.4° |
H2 | C2 | N3 | C20 | 6.2° | 6.5° |
H2A | C2 | N3 | C4 | 51.6° | 66.3° |
H2A | C2 | N3 | C20 | 124.7° | 113.8° |
N3 | C4 | C5 | H4 | 120.0° | 119.8° |
N3 | C4 | C5 | H4A | 121.4° | 119.9° |
N3 | C4 | H4 | H4A | 121.5° | 120.4° |
N3 | C4 | C5 | C6 | 46.4° | 54.6° |
N3 | C4 | C5 | H5 | 73.6° | 65.4° |
N3 | C4 | C5 | H5A | 164.8° | 174.6° |
C4 | N3 | C20 | O21 | 178.1° | 180.0° |
C4 | N3 | C20 | C22 | 4.0° | 0.0° |
C5 | C4 | H4 | H4A | 121.4° | 120.3° |
C4 | C5 | C6 | H5 | 120.0° | 120.0° |
C4 | C5 | C6 | H5A | 118.4° | 120.0° |
C4 | C5 | H5 | H5A | 118.5° | 120.1° |
C4 | C5 | C6 | C7 | 80.9° | 58.7° |
C4 | C5 | C6 | H6 | 163.2° | 178.6° |
C5 | C4 | N3 | C20 | 125.2° | 126.3° |
H4 | C4 | C5 | C6 | 166.4° | 65.2° |
H4 | C4 | C5 | H5 | 46.4° | 174.8° |
H4 | C4 | C5 | H5A | 75.2° | 54.8° |
H4 | C4 | N3 | C20 | 5.2° | 113.9° |
H4A | C4 | C5 | C6 | 75.0° | 174.5° |
H4A | C4 | C5 | H5 | 165.0° | 54.5° |
H4A | C4 | C5 | H5A | 43.4° | 65.5° |
H4A | C4 | N3 | C20 | 113.4° | 6.5° |
C6 | C5 | H5 | H5A | 118.5° | 120.1° |
C5 | C6 | C7 | H6 | 120.5° | 119.9° |
C5 | C6 | C7 | H7 | 53.7° | 176.0° |
C5 | C6 | C7 | H7A | 173.7° | 56.0° |
C5 | C6 | C7 | H7B | 66.3° | 64.0° |
H5 | C5 | C6 | C7 | 159.1° | 178.7° |
H5 | C5 | C6 | H6 | 43.2° | 61.4° |
H5A | C5 | C6 | C7 | 37.5° | 61.3° |
H5A | C5 | C6 | H6 | 78.4° | 58.6° |
C6 | C7 | H7 | H7A | 120.0° | 120.1° |
C6 | C7 | H7 | H7B | 120.0° | 120.0° |
C6 | C7 | H7A | H7B | 120.0° | 120.0° |
H6 | C6 | C7 | H7 | 174.2° | 56.1° |
H6 | C6 | C7 | H7A | 65.8° | 63.9° |
H6 | C6 | C7 | H7B | 54.2° | 176.0° |
N3 | C20 | O21 | C22 | 177.9° | 180.0° |
N3 | C20 | C22 | C23 | 172.7° | 180.0° |
N3 | C20 | C22 | H22 | 67.3° | 60.0° |
N3 | C20 | C22 | H22A | 52.2° | 60.0° |
O21 | C20 | C22 | C23 | 5.4° | 0.0° |
O21 | C20 | C22 | H22 | 114.6° | 120.0° |
O21 | C20 | C22 | H22A | 125.8° | 120.0° |
C20 | C22 | C23 | H22 | 120.0° | 120.0° |
C20 | C22 | C23 | H22A | 120.5° | 120.0° |
C20 | C22 | H22 | H22A | 120.5° | 120.0° |
C20 | C22 | C23 | N24 | 173.0° | 2.3° |
C23 | C22 | H22 | H22A | 120.5° | 120.0° |
H22 | C22 | C23 | N24 | 53.0° | 117.7° |
H22A | C22 | C23 | N24 | 66.5° | 122.3° |
H7 | C7 | H7A | H7B | 120.0° | 120.0° |
N8 | C9 | H9 | H9A | 120.0° | 120.1° |
N8 | C9 | H9 | H9B | 120.0° | 120.0° |
N8 | C9 | H9A | H9B | 120.0° | 120.1° |
C9 | N8 | C10 | N19 | 1.4° | 106.7° |
C9 | N8 | C10 | C15 | 179.3° | 73.0° |
C10 | N8 | C9 | H9 | 154.3° | 70.0° |
C10 | N8 | C9 | H9A | 34.3° | 50.0° |
C10 | N8 | C9 | H9B | 85.7° | 170.0° |
N8 | C10 | N19 | C15 | 178.1° | 179.8° |
N8 | C10 | C15 | C16 | 2.5° | 0.1° |
N8 | C10 | C15 | C14 | 178.2° | 180.0° |
N8 | C10 | N19 | C18 | 177.4° | 179.7° |
H9 | C9 | H9A | H9B | 120.0° | 119.9° |
N19 | C10 | C15 | C16 | 179.5° | 179.8° |
N19 | C10 | C15 | C14 | 0.2° | 0.2° |
C10 | N19 | C18 | N17 | 1.2° | 0.5° |
C10 | N19 | C18 | H18 | 178.8° | 179.7° |
C10 | C15 | C16 | C14 | 179.3° | 180.0° |
C10 | C15 | C16 | C11 | 179.9° | 180.0° |
C10 | C15 | C16 | H16 | 0.1° | 0.0° |
C10 | C15 | C14 | N12 | 179.3° | 180.0° |
C10 | C15 | C14 | N17 | 0.7° | 0.0° |
C15 | C10 | N19 | C18 | 0.6° | 0.5° |
C15 | C16 | C11 | H16 | 180.0° | 179.9° |
C15 | C16 | C11 | N12 | 1.1° | 0.0° |
C15 | C16 | C11 | H11 | 178.8° | 180.0° |
C16 | C15 | C14 | N12 | 0.1° | 0.0° |
C16 | C15 | C14 | N17 | 179.9° | 180.0° |
C14 | C15 | C16 | C11 | 0.6° | 0.0° |
C14 | C15 | C16 | H16 | 179.4° | 180.0° |
C15 | C14 | N12 | C11 | 0.8° | 0.0° |
C15 | C14 | N12 | N17 | 180.0° | 180.0° |
C15 | C14 | N17 | C18 | 0.3° | 0.0° |
C15 | C14 | N12 | HN12 | 179.2° | 180.0° |
C16 | C11 | N12 | H11 | 180.0° | 179.9° |
C16 | C11 | N12 | C14 | 1.3° | 0.0° |
C16 | C11 | N12 | HN12 | 178.8° | 180.0° |
H16 | C16 | C11 | N12 | 178.9° | 180.0° |
H16 | C16 | C11 | H11 | 1.1° | 0.1° |
C11 | N12 | C14 | HN12 | 180.0° | 180.0° |
C11 | N12 | C14 | N17 | 179.1° | 180.0° |
H11 | C11 | N12 | C14 | 178.7° | 180.0° |
H11 | C11 | N12 | HN12 | 1.3° | 0.0° |
N12 | C14 | N17 | C18 | 179.8° | 180.0° |
C14 | N17 | C18 | N19 | 0.7° | 0.3° |
C14 | N17 | C18 | H18 | 179.3° | 180.0° |
N17 | C14 | N12 | HN12 | 0.8° | 0.0° |
N17 | C18 | N19 | H18 | 180.0° | 179.8° |