A1EVA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | N23 | sing | 1.32Å | 1.33Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.36Å | Aromatic |
| C09 | N08 | sing | 1.47Å | 1.45Å | |
| N23 | C10 | doub | 1.33Å | 1.33Å | Aromatic |
| C04 | N08 | sing | 1.37Å | 1.37Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.37Å | Aromatic |
| N08 | C07 | sing | 1.37Å | 1.33Å | Aromatic |
| C10 | C05 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.45Å | |
| C05 | C06 | sing | 1.46Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.34Å | 1.39Å | Aromatic |
| 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 | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C19 | N17 | sing | 1.37Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| N17 | C18 | sing | 1.46Å | 1.45Å | |
| N17 | N16 | sing | 1.40Å | 1.35Å | Aromatic |
| C15 | N16 | doub | 1.30Å | 1.32Å | 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 | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| 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 | 118.8° | 118.6° |
| CL01 | C02 | N23 | 118.5° | 118.7° |
| N03 | C02 | N23 | 122.7° | 122.7° |
| C02 | N03 | C04 | 120.5° | 120.7° |
| C02 | N23 | C10 | 120.9° | 121.0° |
| N03 | C04 | N08 | 132.6° | 134.3° |
| N03 | C04 | C05 | 118.3° | 118.6° |
| C09 | N08 | C04 | 125.2° | 125.0° |
| C09 | N08 | C07 | 125.1° | 124.9° |
| N08 | C09 | H10 | 109.5° | 109.5° |
| N08 | C09 | H11 | 109.5° | 109.5° |
| N08 | C09 | H12 | 109.5° | 109.4° |
| N23 | C10 | C05 | 117.9° | 118.4° |
| N23 | C10 | N11 | 119.3° | 120.8° |
| N08 | C04 | C05 | 109.1° | 107.2° |
| C04 | N08 | C07 | 109.7° | 110.0° |
| C04 | C05 | C10 | 119.7° | 118.7° |
| C04 | C05 | C06 | 105.3° | 106.2° |
| N08 | C07 | C06 | 107.7° | 109.8° |
| N08 | C07 | H9 | 126.1° | 125.2° |
| C05 | C10 | N11 | 122.8° | 120.8° |
| C10 | C05 | C06 | 135.0° | 135.1° |
| C10 | N11 | C22 | 118.6° | 120.0° |
| C10 | N11 | C12 | 121.2° | 120.0° |
| C05 | C06 | C07 | 108.1° | 106.8° |
| C05 | C06 | H8 | 125.9° | 126.6° |
| C07 | C06 | H8 | 125.9° | 126.6° |
| C06 | C07 | H9 | 126.1° | 125.1° |
| C22 | N11 | C12 | 118.2° | 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 | 120.6° | 119.9° |
| N11 | C12 | C13 | 119.4° | 119.8° |
| C12 | C21 | C20 | 119.9° | 120.8° |
| C21 | C12 | C13 | 120.0° | 120.3° |
| C12 | C21 | H4 | 120.0° | 119.6° |
| C21 | C20 | C19 | 120.1° | 120.1° |
| C21 | C20 | H3 | 119.9° | 120.0° |
| C20 | C21 | H4 | 120.1° | 119.6° |
| C12 | C13 | C14 | 120.1° | 119.5° |
| C12 | C13 | H1 | 119.9° | 120.3° |
| C20 | C19 | C14 | 120.0° | 119.6° |
| C20 | C19 | N17 | 132.2° | 133.6° |
| C19 | C20 | H3 | 120.0° | 119.9° |
| C13 | C14 | C19 | 119.9° | 119.7° |
| C13 | C14 | C15 | 135.1° | 133.9° |
| C14 | C13 | H1 | 119.9° | 120.3° |
| C14 | C19 | N17 | 107.9° | 106.7° |
| C19 | C14 | C15 | 105.0° | 106.3° |
| C19 | N17 | C18 | 124.9° | 125.5° |
| C19 | N17 | N16 | 110.3° | 109.0° |
| C14 | C15 | N16 | 108.3° | 107.8° |
| C14 | C15 | H2 | 125.8° | 126.1° |
| C18 | N17 | N16 | 124.9° | 125.4° |
| N17 | C18 | H13 | 109.5° | 109.5° |
| N17 | C18 | H14 | 109.5° | 109.5° |
| N17 | C18 | H15 | 109.5° | 109.4° |
| N17 | N16 | C15 | 108.5° | 110.1° |
| N16 | C15 | H2 | 125.9° | 126.1° |
| H5 | C22 | H6 | 109.4° | 109.5° |
| H5 | C22 | H7 | 109.5° | 109.4° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.4° | 109.5° |
| H10 | C09 | H12 | 109.4° | 109.4° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N03 | N23 | 180.0° | 179.7° |
| CL01 | C02 | N03 | C04 | 180.0° | 180.0° |
| CL01 | C02 | N23 | C10 | 179.8° | 179.7° |
| N03 | C02 | N23 | C10 | 0.2° | 0.0° |
| C02 | N03 | C04 | N08 | 180.0° | 179.9° |
| C02 | N03 | C04 | C05 | 0.0° | 0.5° |
| N23 | C02 | N03 | C04 | 0.0° | 0.3° |
| C02 | N23 | C10 | C05 | 0.3° | 0.0° |
| C02 | N23 | C10 | N11 | 179.9° | 179.7° |
| N03 | C04 | N08 | C09 | 0.0° | 0.6° |
| N03 | C04 | N08 | C05 | 180.0° | 179.4° |
| N03 | C04 | N08 | C07 | 180.0° | 179.4° |
| N03 | C04 | C05 | C10 | 0.2° | 0.5° |
| N03 | C04 | C05 | C06 | 180.0° | 179.5° |
| C09 | N08 | C04 | C07 | 179.9° | 180.0° |
| C09 | N08 | C04 | C05 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 180.0° | 180.0° |
| C09 | N08 | C07 | H9 | 0.0° | 0.0° |
| N08 | C09 | H10 | H11 | 120.0° | 120.0° |
| N08 | C09 | H10 | H12 | 120.0° | 119.9° |
| N08 | C09 | H11 | H12 | 120.0° | 119.9° |
| N23 | C10 | C05 | C04 | 0.3° | 0.3° |
| N23 | C10 | C05 | N11 | 179.6° | 179.7° |
| N23 | C10 | C05 | C06 | 179.9° | 179.7° |
| N23 | C10 | N11 | C22 | 21.7° | 94.7° |
| N23 | C10 | N11 | C12 | 142.3° | 85.3° |
| N08 | C04 | C05 | C10 | 179.8° | 180.0° |
| N08 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | N08 | C07 | C06 | 0.0° | 0.0° |
| C04 | N08 | C07 | H9 | 180.0° | 180.0° |
| C04 | N08 | C09 | H10 | 180.0° | 90.0° |
| C04 | N08 | C09 | H11 | 60.0° | 150.0° |
| C04 | N08 | C09 | H12 | 60.0° | 29.9° |
| C05 | C04 | N08 | C07 | 0.0° | 0.0° |
| C04 | C05 | C10 | C06 | 179.8° | 180.0° |
| C04 | C05 | C10 | N11 | 179.9° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C06 | H8 | 180.0° | 180.0° |
| N08 | C07 | C06 | C05 | 0.0° | 0.0° |
| N08 | C07 | C06 | H9 | 180.0° | 179.9° |
| N08 | C07 | C06 | H8 | 180.0° | 180.0° |
| C07 | N08 | C09 | H10 | 0.1° | 90.0° |
| C07 | N08 | C09 | H11 | 119.9° | 30.0° |
| C07 | N08 | C09 | H12 | 120.0° | 150.1° |
| C10 | C05 | C06 | C07 | 179.8° | 180.0° |
| C05 | C10 | N11 | C22 | 157.9° | 85.0° |
| C05 | C10 | N11 | C12 | 38.1° | 95.0° |
| C10 | C05 | C06 | H8 | 0.2° | 0.0° |
| N11 | C10 | C05 | C06 | 0.3° | 0.1° |
| C10 | N11 | C22 | C12 | 164.5° | 180.0° |
| C10 | N11 | C12 | C21 | 41.2° | 5.4° |
| C10 | N11 | C12 | C13 | 139.0° | 174.6° |
| C10 | N11 | C22 | H5 | 180.0° | 95.3° |
| C10 | N11 | C22 | H6 | 60.0° | 144.7° |
| C10 | N11 | C22 | H7 | 60.0° | 24.7° |
| C05 | C06 | C07 | H8 | 180.0° | 179.9° |
| C05 | C06 | C07 | H9 | 180.0° | 180.0° |
| C22 | N11 | C12 | C21 | 122.9° | 174.6° |
| C22 | N11 | C12 | C13 | 57.0° | 5.4° |
| 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 | 179.9° | 180.0° |
| N11 | C12 | C21 | C20 | 180.0° | 179.5° |
| N11 | C12 | C13 | C14 | 179.9° | 180.0° |
| N11 | C12 | C13 | H1 | 0.1° | 0.2° |
| N11 | C12 | C21 | H4 | 0.0° | 0.0° |
| C12 | N11 | C22 | H5 | 15.5° | 84.7° |
| C12 | N11 | C22 | H6 | 104.5° | 35.2° |
| C12 | N11 | C22 | H7 | 135.5° | 155.3° |
| C12 | C21 | C20 | H4 | 180.0° | 179.5° |
| C12 | C21 | C20 | C19 | 0.1° | 0.7° |
| C21 | C12 | C13 | C14 | 0.0° | 0.0° |
| C21 | C12 | C13 | H1 | 180.0° | 179.8° |
| C12 | C21 | C20 | H3 | 179.9° | 179.8° |
| C20 | C21 | C12 | C13 | 0.1° | 0.5° |
| C21 | C20 | C19 | H3 | 180.0° | 179.5° |
| C21 | C20 | C19 | C14 | 0.0° | 0.5° |
| C21 | C20 | C19 | N17 | 180.0° | 179.9° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C12 | C13 | C14 | C19 | 0.1° | 0.2° |
| C12 | C13 | C14 | C15 | 179.9° | 179.8° |
| C13 | C12 | C21 | H4 | 179.9° | 179.9° |
| C20 | C19 | C14 | C13 | 0.1° | 0.0° |
| C20 | C19 | C14 | N17 | 180.0° | 179.7° |
| C20 | C19 | C14 | C15 | 179.9° | 180.0° |
| C20 | C19 | N17 | C18 | 0.0° | 0.1° |
| C20 | C19 | N17 | N16 | 180.0° | 180.0° |
| C19 | C20 | C21 | H4 | 179.9° | 179.7° |
| C13 | C14 | C19 | C15 | 179.8° | 180.0° |
| C13 | C14 | C19 | N17 | 179.9° | 179.7° |
| C13 | C14 | C15 | N16 | 179.9° | 179.9° |
| C13 | C14 | C15 | H2 | 0.1° | 0.2° |
| C14 | C19 | N17 | C18 | 180.0° | 179.5° |
| C14 | C19 | N17 | N16 | 0.1° | 0.4° |
| C19 | C14 | C15 | N16 | 0.1° | 0.2° |
| C19 | C14 | C13 | H1 | 179.9° | 180.0° |
| C19 | C14 | C15 | H2 | 179.9° | 179.8° |
| C14 | C19 | C20 | H3 | 180.0° | 179.9° |
| N17 | C19 | C14 | C15 | 0.1° | 0.3° |
| C19 | N17 | C18 | N16 | 180.0° | 179.9° |
| C19 | N17 | N16 | C15 | 0.0° | 0.3° |
| N17 | C19 | C20 | H3 | 0.0° | 0.4° |
| C19 | N17 | C18 | H13 | 180.0° | 90.0° |
| C19 | N17 | C18 | H14 | 60.0° | 149.9° |
| C19 | N17 | C18 | H15 | 60.0° | 30.0° |
| C14 | C15 | N16 | N17 | 0.1° | 0.1° |
| C14 | C15 | N16 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | H1 | 0.1° | 0.1° |
| C18 | N17 | N16 | C15 | 180.0° | 179.6° |
| N17 | C18 | H13 | H14 | 120.0° | 120.1° |
| N17 | C18 | H13 | H15 | 120.0° | 120.0° |
| N17 | C18 | H14 | H15 | 120.0° | 120.0° |
| N17 | N16 | C15 | H2 | 179.9° | 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 | C06 | C07 | H9 | 0.0° | 0.1° |
| H10 | C09 | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
