A1EVC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N04 | C14 | doub | 1.30Å | 1.27Å | Aromatic |
| N04 | N05 | sing | 1.40Å | 1.30Å | Aromatic |
| C14 | C10 | sing | 1.46Å | 1.46Å | Aromatic |
| C15 | N05 | sing | 1.46Å | 1.46Å | |
| N05 | C11 | sing | 1.37Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.45Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C08 | N03 | sing | 1.40Å | 1.48Å | |
| C04 | C01 | doub | 1.32Å | 1.33Å | Aromatic |
| C04 | C03 | sing | 1.45Å | 1.38Å | Aromatic |
| N03 | C07 | sing | 1.47Å | 1.47Å | |
| N03 | C06 | sing | 1.38Å | 1.48Å | |
| C01 | S01 | sing | 1.75Å | 1.77Å | Aromatic |
| C03 | C06 | doub | 1.42Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | N02 | sing | 1.32Å | 1.31Å | Aromatic |
| S01 | C02 | sing | 1.76Å | 1.86Å | Aromatic |
| C02 | N01 | doub | 1.34Å | 1.32Å | Aromatic |
| N02 | C05 | doub | 1.32Å | 1.36Å | Aromatic |
| C05 | N01 | sing | 1.31Å | 1.36Å | Aromatic |
| C05 | CL01 | sing | 1.74Å | 1.79Å | |
| C13 | H08 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H07 | sing | 1.08Å | 1.08Å | |
| C14 | H09 | sing | 1.08Å | 1.08Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C04 | H02 | sing | 1.08Å | 1.08Å | |
| C07 | H03 | sing | 1.09Å | 1.10Å | |
| C07 | H04 | sing | 1.09Å | 1.10Å | |
| C07 | H05 | sing | 1.09Å | 1.10Å | |
| C09 | H06 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N04 | N05 | 96.4° | 110.0° |
| N04 | C14 | C10 | 122.5° | 107.9° |
| N04 | C14 | H09 | 118.8° | 126.0° |
| N04 | N05 | C15 | 119.5° | 125.4° |
| N04 | N05 | C11 | 122.6° | 109.1° |
| C14 | C10 | C11 | 98.8° | 106.3° |
| C14 | C10 | C09 | 143.2° | 133.9° |
| C10 | C14 | H09 | 118.7° | 126.1° |
| C15 | N05 | C11 | 117.9° | 125.5° |
| N05 | C15 | H12 | 109.5° | 109.5° |
| N05 | C15 | H10 | 109.4° | 109.5° |
| N05 | C15 | H11 | 109.5° | 109.5° |
| N05 | C11 | C10 | 99.7° | 106.7° |
| N05 | C11 | C12 | 137.8° | 133.7° |
| C11 | C10 | C09 | 118.0° | 119.8° |
| C10 | C11 | C12 | 122.5° | 119.6° |
| C10 | C09 | C08 | 119.5° | 119.5° |
| C10 | C09 | H06 | 120.2° | 120.3° |
| C11 | C12 | C13 | 119.5° | 120.1° |
| C11 | C12 | H07 | 120.2° | 120.0° |
| C09 | C08 | C13 | 120.2° | 120.3° |
| C09 | C08 | N03 | 120.5° | 119.9° |
| C08 | C09 | H06 | 120.2° | 120.2° |
| C12 | C13 | C08 | 120.3° | 120.7° |
| C12 | C13 | H08 | 119.9° | 119.7° |
| C13 | C12 | H07 | 120.2° | 119.9° |
| C13 | C08 | N03 | 119.4° | 119.8° |
| C08 | C13 | H08 | 119.9° | 119.6° |
| C08 | N03 | C07 | 119.4° | 120.0° |
| C08 | N03 | C06 | 120.4° | 120.0° |
| C01 | C04 | C03 | 122.5° | 114.8° |
| C04 | C01 | S01 | 109.6° | 111.4° |
| C04 | C01 | H01 | 125.2° | 124.3° |
| C01 | C04 | H02 | 118.8° | 122.6° |
| C04 | C03 | C06 | 137.2° | 130.4° |
| C04 | C03 | C02 | 108.1° | 112.0° |
| C03 | C04 | H02 | 118.8° | 122.6° |
| C07 | N03 | C06 | 119.1° | 120.0° |
| N03 | C07 | H03 | 109.5° | 109.4° |
| N03 | C07 | H04 | 109.4° | 109.5° |
| N03 | C07 | H05 | 109.5° | 109.5° |
| N03 | C06 | C03 | 120.7° | 120.5° |
| N03 | C06 | N02 | 117.6° | 120.5° |
| C01 | S01 | C02 | 88.8° | 92.2° |
| S01 | C01 | H01 | 125.2° | 124.3° |
| C06 | C03 | C02 | 114.7° | 117.6° |
| C03 | C06 | N02 | 121.7° | 119.0° |
| C03 | C02 | S01 | 111.0° | 109.6° |
| C03 | C02 | N01 | 127.2° | 119.2° |
| C06 | N02 | C05 | 117.7° | 121.2° |
| S01 | C02 | N01 | 121.7° | 131.3° |
| C02 | N01 | C05 | 111.1° | 121.0° |
| N02 | C05 | N01 | 127.6° | 122.2° |
| N02 | C05 | CL01 | 116.1° | 118.9° |
| N01 | C05 | CL01 | 116.3° | 118.9° |
| H12 | C15 | H10 | 109.5° | 109.5° |
| H12 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.4° | 109.5° |
| H03 | C07 | H04 | 109.5° | 109.4° |
| H03 | C07 | H05 | 109.5° | 109.5° |
| H04 | C07 | H05 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C14 | C10 | H09 | 180.0° | 180.0° |
| C14 | N04 | N05 | C15 | 179.9° | 180.0° |
| C14 | N04 | N05 | C11 | 0.0° | 0.3° |
| N04 | C14 | C10 | C11 | 0.2° | 0.0° |
| N04 | C14 | C10 | C09 | 179.5° | 179.7° |
| N05 | N04 | C14 | C10 | 0.1° | 0.2° |
| N04 | N05 | C15 | C11 | 179.9° | 179.7° |
| N04 | N05 | C11 | C10 | 0.2° | 0.3° |
| N04 | N05 | C11 | C12 | 179.9° | 179.6° |
| N04 | N05 | C15 | H12 | 0.0° | 89.9° |
| N04 | N05 | C15 | H10 | 120.0° | 150.1° |
| N04 | N05 | C15 | H11 | 120.0° | 30.1° |
| N05 | N04 | C14 | H09 | 179.8° | 179.9° |
| C14 | C10 | C11 | N05 | 0.2° | 0.2° |
| C14 | C10 | C11 | C09 | 179.5° | 179.8° |
| C14 | C10 | C11 | C12 | 179.9° | 179.8° |
| C14 | C10 | C09 | C08 | 179.7° | 179.7° |
| C14 | C10 | C09 | H06 | 0.3° | 0.3° |
| C15 | N05 | C11 | C10 | 179.7° | 180.0° |
| C15 | N05 | C11 | C12 | 0.2° | 0.1° |
| N05 | C15 | H12 | H10 | 120.0° | 120.0° |
| N05 | C15 | H12 | H11 | 120.0° | 120.0° |
| N05 | C15 | H10 | H11 | 119.9° | 120.0° |
| N05 | C11 | C10 | C12 | 179.9° | 179.9° |
| N05 | C11 | C10 | C09 | 179.7° | 180.0° |
| N05 | C11 | C12 | C13 | 179.9° | 179.9° |
| C11 | N05 | C15 | H12 | 179.9° | 90.4° |
| C11 | N05 | C15 | H10 | 60.1° | 29.6° |
| C11 | N05 | C15 | H11 | 59.9° | 149.6° |
| N05 | C11 | C12 | H07 | 0.1° | 0.1° |
| C11 | C10 | C09 | C08 | 0.6° | 0.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H07 | 179.8° | 180.0° |
| C11 | C10 | C14 | H09 | 179.7° | 180.0° |
| C11 | C10 | C09 | H06 | 179.4° | 179.9° |
| C09 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C09 | C08 | H06 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 0.6° | 0.0° |
| C10 | C09 | C08 | N03 | 179.7° | 179.9° |
| C09 | C10 | C14 | H09 | 0.5° | 0.2° |
| C11 | C12 | C13 | H07 | 180.0° | 180.0° |
| C11 | C12 | C13 | C08 | 0.2° | 0.0° |
| C11 | C12 | C13 | H08 | 179.8° | 180.0° |
| C09 | C08 | C13 | C12 | 0.5° | 0.0° |
| C09 | C08 | C13 | N03 | 179.7° | 179.9° |
| C09 | C08 | N03 | C07 | 60.7° | 5.5° |
| C09 | C08 | N03 | C06 | 131.5° | 174.5° |
| C09 | C08 | C13 | H08 | 179.6° | 180.0° |
| C12 | C13 | C08 | H08 | 180.0° | 180.0° |
| C12 | C13 | C08 | N03 | 179.8° | 179.9° |
| C13 | C08 | N03 | C07 | 119.6° | 174.5° |
| C13 | C08 | N03 | C06 | 48.2° | 5.4° |
| C08 | C13 | C12 | H07 | 179.7° | 180.0° |
| C13 | C08 | C09 | H06 | 179.4° | 180.0° |
| C08 | N03 | C07 | C06 | 167.9° | 180.0° |
| C08 | N03 | C06 | C03 | 42.3° | 94.2° |
| C08 | N03 | C06 | N02 | 138.1° | 85.8° |
| N03 | C08 | C13 | H08 | 0.1° | 0.1° |
| C08 | N03 | C07 | H03 | 180.0° | 84.9° |
| C08 | N03 | C07 | H04 | 60.0° | 155.2° |
| C08 | N03 | C07 | H05 | 60.0° | 35.1° |
| N03 | C08 | C09 | H06 | 0.3° | 0.1° |
| C01 | C04 | C03 | H02 | 180.0° | 180.0° |
| C04 | C01 | S01 | H01 | 180.0° | 179.7° |
| C01 | C04 | C03 | C06 | 179.9° | 179.6° |
| C01 | C04 | C03 | C02 | 0.0° | 0.4° |
| C04 | C01 | S01 | C02 | 0.3° | 0.2° |
| C04 | C03 | C06 | N03 | 0.0° | 0.0° |
| C03 | C04 | C01 | S01 | 0.3° | 0.0° |
| C04 | C03 | C06 | C02 | 179.9° | 180.0° |
| C04 | C03 | C06 | N02 | 179.6° | 180.0° |
| C04 | C03 | C02 | S01 | 0.2° | 0.5° |
| C04 | C03 | C02 | N01 | 180.0° | 180.0° |
| C03 | C04 | C01 | H01 | 179.7° | 179.7° |
| C07 | N03 | C06 | C03 | 149.9° | 85.8° |
| C07 | N03 | C06 | N02 | 29.7° | 94.2° |
| N03 | C07 | H03 | H04 | 120.0° | 120.0° |
| N03 | C07 | H03 | H05 | 120.0° | 120.0° |
| N03 | C07 | H04 | H05 | 120.0° | 120.1° |
| N03 | C06 | C03 | N02 | 179.6° | 180.0° |
| N03 | C06 | C03 | C02 | 179.9° | 180.0° |
| N03 | C06 | N02 | C05 | 180.0° | 179.9° |
| C06 | N03 | C07 | H03 | 12.1° | 95.1° |
| C06 | N03 | C07 | H04 | 132.1° | 24.8° |
| C06 | N03 | C07 | H05 | 107.9° | 144.9° |
| C01 | S01 | C02 | C03 | 0.3° | 0.5° |
| C01 | S01 | C02 | N01 | 179.9° | 179.8° |
| S01 | C01 | C04 | H02 | 179.8° | 180.0° |
| C06 | C03 | C02 | S01 | 179.7° | 179.5° |
| C06 | C03 | C02 | N01 | 0.0° | 0.0° |
| C03 | C06 | N02 | C05 | 0.4° | 0.1° |
| C06 | C03 | C04 | H02 | 0.1° | 0.4° |
| C02 | C03 | C06 | N02 | 0.3° | 0.0° |
| C03 | C02 | S01 | N01 | 179.8° | 179.3° |
| C03 | C02 | N01 | C05 | 0.2° | 0.1° |
| C02 | C03 | C04 | H02 | 180.0° | 179.6° |
| C06 | N02 | C05 | N01 | 0.2° | 0.1° |
| C06 | N02 | C05 | CL01 | 179.5° | 180.0° |
| S01 | C02 | N01 | C05 | 179.5° | 179.4° |
| C02 | S01 | C01 | H01 | 179.7° | 180.0° |
| C02 | N01 | C05 | N02 | 0.1° | 0.1° |
| C02 | N01 | C05 | CL01 | 179.9° | 180.0° |
| N02 | C05 | N01 | CL01 | 179.7° | 179.9° |
| H08 | C13 | C12 | H07 | 0.2° | 0.0° |
| H12 | C15 | H10 | H11 | 120.0° | 120.0° |
| H01 | C01 | C04 | H02 | 0.3° | 0.3° |
| H03 | C07 | H04 | H05 | 120.0° | 120.0° |
