A1EVH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N10 | sing | 1.47Å | 1.45Å | |
| N12 | N10 | sing | 1.40Å | 1.37Å | Aromatic |
| N12 | C13 | doub | 1.32Å | 1.37Å | Aromatic |
| N10 | C09 | sing | 1.34Å | 1.31Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C08 | sing | 1.47Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | N05 | sing | 1.40Å | 1.45Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.50Å | 1.56Å | |
| N05 | C16 | sing | 1.46Å | 1.45Å | |
| N05 | C04 | sing | 1.39Å | 1.45Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C19 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C04 | N03 | sing | 1.33Å | 1.32Å | Aromatic |
| C23 | C18 | sing | 1.50Å | 1.53Å | |
| C18 | N17 | doub | 1.33Å | 1.36Å | Aromatic |
| N03 | C02 | doub | 1.32Å | 1.31Å | Aromatic |
| N17 | C02 | sing | 1.32Å | 1.31Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.78Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N10 | N12 | 124.6° | 125.0° |
| C11 | N10 | C09 | 124.9° | 125.1° |
| N10 | C11 | H10 | 109.5° | 109.5° |
| N10 | C11 | H11 | 109.5° | 109.4° |
| N10 | C11 | H12 | 109.5° | 109.4° |
| N10 | N12 | C13 | 107.3° | 109.0° |
| N12 | N10 | C09 | 110.5° | 109.9° |
| N12 | C13 | C14 | 132.2° | 134.5° |
| N12 | C13 | C08 | 107.6° | 106.8° |
| N10 | C09 | C08 | 107.6° | 107.9° |
| N10 | C09 | H9 | 126.2° | 126.0° |
| C14 | C13 | C08 | 120.2° | 118.7° |
| C13 | C14 | C15 | 119.4° | 119.7° |
| C13 | C14 | H13 | 120.3° | 120.1° |
| C13 | C08 | C09 | 107.1° | 106.4° |
| C13 | C08 | C07 | 120.4° | 118.8° |
| C14 | C15 | C06 | 120.4° | 121.8° |
| C14 | C15 | H1 | 119.8° | 119.2° |
| C15 | C14 | H13 | 120.3° | 120.2° |
| C09 | C08 | C07 | 132.5° | 134.8° |
| C08 | C09 | H9 | 126.2° | 126.0° |
| C08 | C07 | C06 | 119.3° | 119.5° |
| C08 | C07 | H8 | 120.3° | 120.2° |
| C15 | C06 | C07 | 120.3° | 121.6° |
| C15 | C06 | N05 | 118.0° | 119.2° |
| C06 | C15 | H1 | 119.8° | 119.1° |
| C07 | C06 | N05 | 121.7° | 119.2° |
| C06 | C07 | H8 | 120.4° | 120.3° |
| C06 | N05 | C16 | 117.7° | 120.0° |
| C06 | N05 | C04 | 123.8° | 120.0° |
| C20 | C21 | C22 | 114.9° | 108.5° |
| C21 | C20 | C19 | 115.6° | 110.5° |
| C21 | C20 | H2 | 107.9° | 109.3° |
| C21 | C20 | H3 | 107.9° | 109.1° |
| C20 | C21 | H4 | 108.1° | 109.7° |
| C20 | C21 | H5 | 108.1° | 109.6° |
| C21 | C22 | C23 | 112.3° | 108.5° |
| C22 | C21 | H4 | 108.1° | 109.6° |
| C22 | C21 | H5 | 108.1° | 109.6° |
| C21 | C22 | H6 | 108.7° | 109.6° |
| C21 | C22 | H7 | 108.7° | 109.7° |
| C20 | C19 | C04 | 119.0° | 118.7° |
| C20 | C19 | C18 | 121.8° | 122.8° |
| C19 | C20 | H2 | 107.9° | 109.3° |
| C19 | C20 | H3 | 107.9° | 109.3° |
| C16 | N05 | C04 | 116.1° | 120.0° |
| N05 | C16 | H14 | 109.5° | 109.4° |
| N05 | C16 | H15 | 109.5° | 109.5° |
| N05 | C16 | H16 | 109.5° | 109.5° |
| N05 | C04 | C19 | 125.2° | 120.4° |
| N05 | C04 | N03 | 116.9° | 120.4° |
| C22 | C23 | C18 | 111.6° | 110.5° |
| C23 | C22 | H6 | 108.8° | 109.6° |
| C23 | C22 | H7 | 108.8° | 109.6° |
| C22 | C23 | H17 | 108.9° | 109.3° |
| C22 | C23 | H18 | 108.9° | 109.3° |
| C04 | C19 | C18 | 119.2° | 118.5° |
| C19 | C04 | N03 | 117.9° | 119.1° |
| C19 | C18 | C23 | 121.4° | 122.6° |
| C19 | C18 | N17 | 118.9° | 118.9° |
| C04 | N03 | C02 | 121.4° | 120.5° |
| C23 | C18 | N17 | 119.7° | 118.5° |
| C18 | C23 | H17 | 108.9° | 109.3° |
| C18 | C23 | H18 | 108.9° | 109.3° |
| C18 | N17 | C02 | 119.8° | 121.3° |
| N03 | C02 | N17 | 122.9° | 121.7° |
| N03 | C02 | CL01 | 117.2° | 119.1° |
| N17 | C02 | CL01 | 119.9° | 119.1° |
| H2 | C20 | H3 | 109.5° | 109.3° |
| H4 | C21 | H5 | 109.4° | 109.8° |
| H6 | C22 | H7 | 109.5° | 109.8° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| H10 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H14 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N10 | N12 | C09 | 180.0° | 180.0° |
| C11 | N10 | N12 | C13 | 180.0° | 180.0° |
| C11 | N10 | C09 | C08 | 180.0° | 180.0° |
| C11 | N10 | C09 | H9 | 0.0° | 0.0° |
| N10 | C11 | H10 | H11 | 120.0° | 119.9° |
| N10 | C11 | H10 | H12 | 120.0° | 120.0° |
| N10 | C11 | H11 | H12 | 120.0° | 119.9° |
| N10 | N12 | C13 | C14 | 179.9° | 179.9° |
| N10 | N12 | C13 | C08 | 0.0° | 0.0° |
| N12 | N10 | C09 | C08 | 0.0° | 0.0° |
| N12 | N10 | C09 | H9 | 179.9° | 180.0° |
| N12 | N10 | C11 | H10 | 0.0° | 90.0° |
| N12 | N10 | C11 | H11 | 120.0° | 150.0° |
| N12 | N10 | C11 | H12 | 120.0° | 30.0° |
| C13 | N12 | N10 | C09 | 0.0° | 0.1° |
| N12 | C13 | C14 | C08 | 179.8° | 179.8° |
| N12 | C13 | C14 | C15 | 179.9° | 179.9° |
| N12 | C13 | C08 | C09 | 0.1° | 0.0° |
| N12 | C13 | C08 | C07 | 179.8° | 180.0° |
| N12 | C13 | C14 | H13 | 0.1° | 0.2° |
| N10 | C09 | C08 | C13 | 0.1° | 0.0° |
| N10 | C09 | C08 | H9 | 180.0° | 179.9° |
| N10 | C09 | C08 | C07 | 179.8° | 180.0° |
| C09 | N10 | C11 | H10 | 179.9° | 90.0° |
| C09 | N10 | C11 | H11 | 60.0° | 30.0° |
| C09 | N10 | C11 | H12 | 60.0° | 149.9° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C14 | C13 | C08 | C09 | 179.9° | 179.9° |
| C14 | C13 | C08 | C07 | 0.1° | 0.1° |
| C13 | C14 | C15 | C06 | 0.1° | 0.0° |
| C13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C08 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C08 | C09 | C07 | 179.8° | 180.0° |
| C13 | C08 | C07 | C06 | 0.2° | 0.1° |
| C13 | C08 | C07 | H8 | 179.8° | 179.9° |
| C13 | C08 | C09 | H9 | 179.9° | 179.9° |
| C08 | C13 | C14 | H13 | 179.9° | 180.0° |
| C14 | C15 | C06 | H1 | 180.0° | 180.0° |
| C14 | C15 | C06 | C07 | 0.1° | 0.0° |
| C14 | C15 | C06 | N05 | 179.7° | 180.0° |
| C09 | C08 | C07 | C06 | 180.0° | 179.9° |
| C09 | C08 | C07 | H8 | 0.0° | 0.1° |
| C08 | C07 | C06 | C15 | 0.2° | 0.0° |
| C08 | C07 | C06 | H8 | 180.0° | 180.0° |
| C08 | C07 | C06 | N05 | 179.9° | 180.0° |
| C07 | C08 | C09 | H9 | 0.2° | 0.1° |
| C15 | C06 | C07 | N05 | 179.6° | 180.0° |
| C15 | C06 | N05 | C16 | 50.5° | 174.5° |
| C15 | C06 | N05 | C04 | 147.8° | 5.5° |
| C15 | C06 | C07 | H8 | 179.8° | 180.0° |
| C06 | C15 | C14 | H13 | 179.9° | 179.9° |
| C07 | C06 | N05 | C16 | 129.1° | 5.5° |
| C07 | C06 | N05 | C04 | 32.6° | 174.5° |
| C07 | C06 | C15 | H1 | 179.9° | 180.0° |
| C06 | N05 | C16 | C04 | 163.1° | 180.0° |
| C06 | N05 | C04 | C19 | 42.9° | 92.9° |
| C06 | N05 | C04 | N03 | 138.5° | 87.2° |
| N05 | C06 | C15 | H1 | 0.3° | 0.0° |
| N05 | C06 | C07 | H8 | 0.2° | 0.1° |
| C06 | N05 | C16 | H14 | 180.0° | 85.4° |
| C06 | N05 | C16 | H15 | 60.0° | 154.7° |
| C06 | N05 | C16 | H16 | 60.0° | 34.6° |
| C20 | C21 | C22 | H4 | 120.8° | 119.8° |
| C20 | C21 | C22 | H5 | 120.8° | 119.6° |
| C21 | C20 | C19 | H2 | 120.9° | 120.4° |
| C21 | C20 | C19 | H3 | 120.9° | 120.1° |
| C20 | C21 | C22 | C23 | 47.5° | 69.6° |
| C21 | C20 | C19 | C04 | 172.9° | 162.6° |
| C21 | C20 | C19 | C18 | 7.3° | 17.5° |
| C21 | C20 | H2 | H3 | 117.2° | 119.3° |
| C20 | C21 | H4 | H5 | 117.5° | 120.5° |
| C20 | C21 | C22 | H6 | 167.9° | 50.1° |
| C20 | C21 | C22 | H7 | 72.9° | 170.7° |
| C22 | C21 | C20 | C19 | 16.7° | 50.7° |
| C21 | C22 | C23 | H6 | 120.4° | 119.7° |
| C21 | C22 | C23 | H7 | 120.4° | 119.7° |
| C21 | C22 | C23 | C18 | 54.0° | 51.0° |
| C22 | C21 | C20 | H2 | 104.2° | 171.0° |
| C22 | C21 | C20 | H3 | 137.6° | 69.5° |
| C22 | C21 | H4 | H5 | 117.5° | 120.5° |
| C21 | C22 | H6 | H7 | 118.7° | 120.5° |
| C21 | C22 | C23 | H17 | 66.3° | 171.3° |
| C21 | C22 | C23 | H18 | 174.3° | 69.2° |
| C20 | C19 | C04 | N05 | 0.9° | 0.3° |
| C20 | C19 | C04 | C18 | 179.8° | 179.9° |
| C20 | C19 | C04 | N03 | 179.4° | 179.8° |
| C20 | C19 | C18 | C23 | 0.1° | 0.7° |
| C20 | C19 | C18 | N17 | 179.7° | 179.6° |
| C19 | C20 | H2 | H3 | 117.2° | 119.6° |
| C19 | C20 | C21 | H4 | 104.1° | 170.4° |
| C19 | C20 | C21 | H5 | 137.6° | 69.0° |
| C16 | N05 | C04 | C19 | 155.2° | 87.1° |
| C16 | N05 | C04 | N03 | 23.4° | 92.8° |
| N05 | C16 | H14 | H15 | 120.0° | 120.0° |
| N05 | C16 | H14 | H16 | 120.0° | 120.0° |
| N05 | C16 | H15 | H16 | 120.0° | 120.1° |
| N05 | C04 | C19 | N03 | 178.6° | 179.9° |
| N05 | C04 | C19 | C18 | 179.4° | 179.8° |
| N05 | C04 | N03 | C02 | 179.4° | 180.0° |
| C04 | N05 | C16 | H14 | 16.9° | 94.6° |
| C04 | N05 | C16 | H15 | 136.9° | 25.3° |
| C04 | N05 | C16 | H16 | 103.0° | 145.4° |
| C22 | C23 | C18 | C19 | 31.1° | 17.8° |
| C22 | C23 | C18 | H17 | 120.3° | 120.3° |
| C22 | C23 | C18 | H18 | 120.3° | 120.3° |
| C22 | C23 | C18 | N17 | 148.7° | 162.5° |
| C23 | C22 | C21 | H4 | 73.3° | 170.7° |
| C23 | C22 | C21 | H5 | 168.3° | 50.1° |
| C23 | C22 | H6 | H7 | 118.7° | 120.5° |
| C22 | C23 | H17 | H18 | 119.0° | 119.5° |
| C04 | C19 | C18 | C23 | 179.6° | 179.4° |
| C04 | C19 | C18 | N17 | 0.5° | 0.3° |
| C19 | C04 | N03 | C02 | 0.7° | 0.1° |
| C04 | C19 | C20 | H2 | 52.0° | 42.2° |
| C04 | C19 | C20 | H3 | 66.2° | 77.4° |
| C18 | C19 | C04 | N03 | 0.8° | 0.1° |
| C19 | C18 | C23 | N17 | 179.9° | 179.7° |
| C19 | C18 | N17 | C02 | 0.1° | 0.3° |
| C18 | C19 | C20 | H2 | 128.3° | 137.9° |
| C18 | C19 | C20 | H3 | 113.5° | 102.6° |
| C19 | C18 | C23 | H17 | 89.2° | 138.1° |
| C19 | C18 | C23 | H18 | 151.4° | 102.4° |
| C04 | N03 | C02 | N17 | 0.3° | 0.1° |
| C04 | N03 | C02 | CL01 | 179.9° | 179.8° |
| C23 | C18 | N17 | C02 | 180.0° | 179.4° |
| C18 | C23 | C22 | H6 | 174.4° | 68.6° |
| C18 | C23 | C22 | H7 | 66.4° | 170.8° |
| C18 | C23 | H17 | H18 | 119.0° | 119.5° |
| C18 | N17 | C02 | N03 | 0.0° | 0.0° |
| C18 | N17 | C02 | CL01 | 179.8° | 180.0° |
| N17 | C18 | C23 | H17 | 90.9° | 42.2° |
| N17 | C18 | C23 | H18 | 28.4° | 77.2° |
| N03 | C02 | N17 | CL01 | 179.8° | 180.0° |
| H1 | C15 | C14 | H13 | 0.1° | 0.1° |
| H2 | C20 | C21 | H4 | 135.0° | 69.2° |
| H2 | C20 | C21 | H5 | 16.6° | 51.4° |
| H3 | C20 | C21 | H4 | 16.8° | 50.2° |
| H3 | C20 | C21 | H5 | 101.5° | 170.8° |
| H4 | C21 | C22 | H6 | 47.1° | 69.7° |
| H4 | C21 | C22 | H7 | 166.3° | 50.9° |
| H5 | C21 | C22 | H6 | 71.3° | 169.7° |
| H5 | C21 | C22 | H7 | 47.9° | 69.7° |
| H6 | C22 | C23 | H17 | 54.1° | 51.6° |
| H6 | C22 | C23 | H18 | 65.3° | 171.1° |
| H7 | C22 | C23 | H17 | 173.3° | 68.9° |
| H7 | C22 | C23 | H18 | 53.9° | 50.5° |
| H10 | C11 | H11 | H12 | 120.0° | 120.1° |
| H14 | C16 | H15 | H16 | 119.9° | 120.0° |
