A1EVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.77Å | |
| N03 | C02 | doub | 1.32Å | 1.32Å | Aromatic |
| N03 | C04 | sing | 1.34Å | 1.35Å | Aromatic |
| C02 | N23 | sing | 1.32Å | 1.32Å | Aromatic |
| C04 | C09 | sing | 1.46Å | 1.41Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.38Å | Aromatic |
| N23 | C10 | doub | 1.33Å | 1.32Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 1.38Å | Aromatic |
| C05 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C05 | N06 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.39Å | 1.44Å | |
| C08 | N06 | sing | 1.36Å | 1.34Å | Aromatic |
| N06 | C07 | sing | 1.47Å | 1.45Å | |
| C22 | N11 | sing | 1.46Å | 1.45Å | |
| N11 | C12 | sing | 1.40Å | 1.45Å | |
| C21 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.36Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C19 | N17 | sing | 1.37Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.43Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.45Å | |
| N17 | N16 | sing | 1.40Å | 1.35Å | Aromatic |
| C15 | N16 | doub | 1.30Å | 1.33Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N03 | 118.4° | 118.8° |
| CL01 | C02 | N23 | 118.1° | 118.9° |
| C02 | N03 | C04 | 120.4° | 120.4° |
| N03 | C02 | N23 | 123.5° | 122.3° |
| N03 | C04 | C09 | 134.0° | 134.9° |
| N03 | C04 | C05 | 119.0° | 119.2° |
| C02 | N23 | C10 | 119.9° | 121.4° |
| C09 | C04 | C05 | 107.0° | 105.9° |
| C04 | C09 | C08 | 107.4° | 107.1° |
| C04 | C09 | H12 | 126.4° | 126.4° |
| C04 | C05 | C10 | 118.0° | 118.1° |
| C04 | C05 | N06 | 107.3° | 107.3° |
| N23 | C10 | C05 | 119.3° | 118.6° |
| N23 | C10 | N11 | 115.0° | 120.7° |
| C09 | C08 | N06 | 108.4° | 109.9° |
| C09 | C08 | H11 | 125.8° | 125.1° |
| C08 | C09 | H12 | 126.3° | 126.5° |
| C10 | C05 | N06 | 134.7° | 134.6° |
| C05 | C10 | N11 | 125.7° | 120.7° |
| C05 | N06 | C08 | 109.9° | 109.8° |
| C05 | N06 | C07 | 128.1° | 125.0° |
| C10 | N11 | C22 | 116.1° | 120.0° |
| C10 | N11 | C12 | 119.6° | 120.0° |
| C08 | N06 | C07 | 121.9° | 125.1° |
| N06 | C08 | H11 | 125.8° | 125.0° |
| N06 | C07 | H8 | 109.5° | 109.4° |
| N06 | C07 | H9 | 109.4° | 109.4° |
| N06 | C07 | H10 | 109.5° | 109.5° |
| C22 | N11 | C12 | 121.6° | 120.0° |
| N11 | C22 | H5 | 109.5° | 109.5° |
| N11 | C22 | H6 | 109.5° | 109.5° |
| N11 | C22 | H7 | 109.5° | 109.5° |
| N11 | C12 | C21 | 121.3° | 119.9° |
| N11 | C12 | C13 | 118.7° | 119.8° |
| C12 | C21 | C20 | 119.7° | 120.7° |
| C21 | C12 | C13 | 120.0° | 120.3° |
| C12 | C21 | H4 | 120.1° | 119.6° |
| C21 | C20 | C19 | 120.0° | 120.1° |
| C21 | C20 | H3 | 120.0° | 119.9° |
| C20 | C21 | H4 | 120.2° | 119.7° |
| C12 | C13 | C14 | 120.7° | 119.4° |
| C12 | C13 | H1 | 119.6° | 120.2° |
| C20 | C19 | C14 | 119.9° | 119.6° |
| C20 | C19 | N17 | 132.7° | 133.7° |
| C19 | C20 | H3 | 120.0° | 119.9° |
| C13 | C14 | C19 | 119.7° | 119.7° |
| C13 | C14 | C15 | 134.6° | 133.9° |
| C14 | C13 | H1 | 119.7° | 120.3° |
| C14 | C19 | N17 | 107.4° | 106.6° |
| C19 | C14 | C15 | 105.7° | 106.4° |
| C19 | N17 | C18 | 125.4° | 125.4° |
| C19 | N17 | N16 | 110.2° | 109.1° |
| C14 | C15 | N16 | 107.8° | 107.8° |
| C14 | C15 | H2 | 126.1° | 126.1° |
| C18 | N17 | N16 | 124.4° | 125.5° |
| N17 | C18 | H13 | 109.5° | 109.5° |
| N17 | C18 | H14 | 109.4° | 109.5° |
| N17 | C18 | H15 | 109.4° | 109.5° |
| N17 | N16 | C15 | 108.9° | 110.1° |
| N16 | C15 | H2 | 126.1° | 126.1° |
| H5 | C22 | H6 | 109.4° | 109.4° |
| H5 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H8 | C07 | H10 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N03 | N23 | 179.7° | 179.9° |
| CL01 | C02 | N03 | C04 | 179.8° | 179.8° |
| CL01 | C02 | N23 | C10 | 179.7° | 180.0° |
| C02 | N03 | C04 | C09 | 179.9° | 179.8° |
| C02 | N03 | C04 | C05 | 0.1° | 0.2° |
| N03 | C02 | N23 | C10 | 0.6° | 0.1° |
| C04 | N03 | C02 | N23 | 0.1° | 0.3° |
| N03 | C04 | C09 | C05 | 180.0° | 180.0° |
| N03 | C04 | C09 | C08 | 179.9° | 180.0° |
| N03 | C04 | C05 | C10 | 0.1° | 0.0° |
| N03 | C04 | C05 | N06 | 179.8° | 180.0° |
| N03 | C04 | C09 | H12 | 0.1° | 0.0° |
| C02 | N23 | C10 | C05 | 0.7° | 0.2° |
| C02 | N23 | C10 | N11 | 179.5° | 180.0° |
| C04 | C09 | C08 | H12 | 180.0° | 180.0° |
| C09 | C04 | C05 | C10 | 179.9° | 180.0° |
| C09 | C04 | C05 | N06 | 0.1° | 0.0° |
| C04 | C09 | C08 | N06 | 0.3° | 0.0° |
| C04 | C09 | C08 | H11 | 179.7° | 180.0° |
| C04 | C05 | C10 | N23 | 0.5° | 0.2° |
| C05 | C04 | C09 | C08 | 0.1° | 0.0° |
| C04 | C05 | C10 | N06 | 179.9° | 180.0° |
| C04 | C05 | C10 | N11 | 179.8° | 180.0° |
| C04 | C05 | N06 | C08 | 0.3° | 0.0° |
| C04 | C05 | N06 | C07 | 179.7° | 180.0° |
| C05 | C04 | C09 | H12 | 179.9° | 180.0° |
| N23 | C10 | C05 | N11 | 179.7° | 179.8° |
| N23 | C10 | C05 | N06 | 179.4° | 179.8° |
| N23 | C10 | N11 | C22 | 28.5° | 94.1° |
| N23 | C10 | N11 | C12 | 133.1° | 85.9° |
| C09 | C08 | N06 | C05 | 0.4° | 0.0° |
| C09 | C08 | N06 | H11 | 180.0° | 179.9° |
| C09 | C08 | N06 | C07 | 179.7° | 180.0° |
| C10 | C05 | N06 | C08 | 179.7° | 180.0° |
| C10 | C05 | N06 | C07 | 0.2° | 0.0° |
| C05 | C10 | N11 | C22 | 151.2° | 85.7° |
| C05 | C10 | N11 | C12 | 47.2° | 94.3° |
| N06 | C05 | C10 | N11 | 0.3° | 0.0° |
| C05 | N06 | C08 | C07 | 180.0° | 180.0° |
| C05 | N06 | C07 | H8 | 180.0° | 94.8° |
| C05 | N06 | C07 | H9 | 60.0° | 145.2° |
| C05 | N06 | C07 | H10 | 60.0° | 25.2° |
| C05 | N06 | C08 | H11 | 179.6° | 179.9° |
| C10 | N11 | C22 | C12 | 161.2° | 180.0° |
| C10 | N11 | C12 | C21 | 27.7° | 4.8° |
| C10 | N11 | C12 | C13 | 150.2° | 175.2° |
| C10 | N11 | C22 | H5 | 180.0° | 95.5° |
| C10 | N11 | C22 | H6 | 60.0° | 144.5° |
| C10 | N11 | C22 | H7 | 60.0° | 24.4° |
| C08 | N06 | C07 | H8 | 0.0° | 85.1° |
| C08 | N06 | C07 | H9 | 120.0° | 34.8° |
| C08 | N06 | C07 | H10 | 120.1° | 154.9° |
| N06 | C08 | C09 | H12 | 179.7° | 180.0° |
| N06 | C07 | H8 | H9 | 120.0° | 120.0° |
| N06 | C07 | H8 | H10 | 120.0° | 120.0° |
| N06 | C07 | H9 | H10 | 120.0° | 120.0° |
| C07 | N06 | C08 | H11 | 0.3° | 0.0° |
| C22 | N11 | C12 | C21 | 132.9° | 175.2° |
| C22 | N11 | C12 | C13 | 49.3° | 4.8° |
| N11 | C22 | H5 | H6 | 120.0° | 120.0° |
| N11 | C22 | H5 | H7 | 120.0° | 120.0° |
| N11 | C22 | H6 | H7 | 120.0° | 120.0° |
| N11 | C12 | C21 | C13 | 177.8° | 180.0° |
| N11 | C12 | C21 | C20 | 178.4° | 179.4° |
| N11 | C12 | C13 | C14 | 178.7° | 179.9° |
| N11 | C12 | C13 | H1 | 1.4° | 0.3° |
| N11 | C12 | C21 | H4 | 1.6° | 0.0° |
| C12 | N11 | C22 | H5 | 18.8° | 84.5° |
| C12 | N11 | C22 | H6 | 101.2° | 35.5° |
| C12 | N11 | C22 | H7 | 138.8° | 155.5° |
| C12 | C21 | C20 | H4 | 180.0° | 179.4° |
| C12 | C21 | C20 | C19 | 0.2° | 0.8° |
| C21 | C12 | C13 | C14 | 0.8° | 0.1° |
| C21 | C12 | C13 | H1 | 179.3° | 179.7° |
| C12 | C21 | C20 | H3 | 179.9° | 179.7° |
| C20 | C21 | C12 | C13 | 0.6° | 0.6° |
| C21 | C20 | C19 | H3 | 180.0° | 179.6° |
| C21 | C20 | C19 | C14 | 0.1° | 0.5° |
| C21 | C20 | C19 | N17 | 179.6° | 179.9° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C12 | C13 | C14 | C19 | 0.5° | 0.2° |
| C12 | C13 | C14 | C15 | 179.4° | 179.7° |
| C13 | C12 | C21 | H4 | 179.4° | 180.0° |
| C20 | C19 | C14 | C13 | 0.1° | 0.0° |
| C20 | C19 | C14 | N17 | 179.7° | 179.7° |
| C20 | C19 | C14 | C15 | 179.8° | 179.9° |
| C20 | C19 | N17 | C18 | 0.2° | 0.1° |
| C20 | C19 | N17 | N16 | 180.0° | 180.0° |
| C19 | C20 | C21 | H4 | 179.8° | 179.8° |
| C13 | C14 | C19 | C15 | 179.9° | 180.0° |
| C13 | C14 | C19 | N17 | 179.9° | 179.7° |
| C13 | C14 | C15 | N16 | 179.9° | 179.8° |
| C13 | C14 | C15 | H2 | 0.0° | 0.2° |
| C14 | C19 | N17 | C18 | 179.9° | 179.5° |
| C14 | C19 | N17 | N16 | 0.3° | 0.4° |
| C19 | C14 | C15 | N16 | 0.1° | 0.2° |
| C19 | C14 | C13 | H1 | 179.5° | 180.0° |
| C19 | C14 | C15 | H2 | 179.9° | 179.8° |
| C14 | C19 | C20 | H3 | 179.9° | 180.0° |
| N17 | C19 | C14 | C15 | 0.1° | 0.4° |
| C19 | N17 | C18 | N16 | 179.8° | 179.9° |
| C19 | N17 | N16 | C15 | 0.4° | 0.3° |
| N17 | C19 | C20 | H3 | 0.4° | 0.4° |
| C19 | N17 | C18 | H13 | 179.8° | 90.0° |
| C19 | N17 | C18 | H14 | 59.8° | 150.0° |
| C19 | N17 | C18 | H15 | 60.1° | 30.0° |
| C14 | C15 | N16 | N17 | 0.3° | 0.0° |
| C14 | C15 | N16 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 0.6° | 0.1° |
| C18 | N17 | N16 | C15 | 179.8° | 179.7° |
| N17 | C18 | H13 | H14 | 120.0° | 120.0° |
| N17 | C18 | H13 | H15 | 120.0° | 120.0° |
| N17 | C18 | H14 | H15 | 120.0° | 120.0° |
| N17 | N16 | C15 | H2 | 179.7° | 180.0° |
| N16 | N17 | C18 | H13 | 0.0° | 90.1° |
| N16 | N17 | C18 | H14 | 120.0° | 30.0° |
| N16 | N17 | C18 | H15 | 120.0° | 149.9° |
| H3 | C20 | C21 | H4 | 0.1° | 0.2° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H8 | C07 | H9 | H10 | 120.0° | 120.0° |
| H11 | C08 | C09 | H12 | 0.3° | 0.1° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
