A1EVF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.79Å | |
| C02 | N03 | doub | 1.32Å | 1.31Å | Aromatic |
| C02 | N20 | sing | 1.32Å | 1.31Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.33Å | Aromatic |
| N20 | C07 | doub | 1.33Å | 1.31Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | N08 | sing | 1.39Å | 1.45Å | |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C19 | N08 | sing | 1.47Å | 1.45Å | |
| N08 | C09 | sing | 1.40Å | 1.45Å | |
| C18 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C16 | N14 | sing | 1.37Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.45Å | |
| N14 | N13 | sing | 1.40Å | 1.34Å | Aromatic |
| C12 | N13 | doub | 1.30Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N03 | 121.4° | 119.1° |
| CL01 | C02 | N20 | 117.5° | 119.1° |
| N03 | C02 | N20 | 121.1° | 121.8° |
| C02 | N03 | C04 | 120.3° | 121.0° |
| C02 | N20 | C07 | 121.9° | 120.7° |
| N03 | C04 | C05 | 120.6° | 119.2° |
| N03 | C04 | H6 | 119.7° | 120.4° |
| N20 | C07 | C05 | 119.6° | 118.9° |
| N20 | C07 | N08 | 117.2° | 120.5° |
| C04 | C05 | C07 | 116.5° | 118.4° |
| C04 | C05 | C06 | 121.2° | 120.8° |
| C05 | C04 | H6 | 119.7° | 120.4° |
| C05 | C07 | N08 | 123.1° | 120.5° |
| C07 | C05 | C06 | 122.3° | 120.8° |
| C07 | N08 | C19 | 117.5° | 120.0° |
| C07 | N08 | C09 | 121.2° | 120.0° |
| C05 | C06 | H7 | 109.5° | 109.5° |
| C05 | C06 | H8 | 109.5° | 109.5° |
| C05 | C06 | H9 | 109.5° | 109.5° |
| C19 | N08 | C09 | 119.0° | 120.0° |
| N08 | C19 | H12 | 109.5° | 109.5° |
| N08 | C19 | H13 | 109.5° | 109.5° |
| N08 | C19 | H14 | 109.5° | 109.5° |
| N08 | C09 | C18 | 121.1° | 119.9° |
| N08 | C09 | C10 | 117.9° | 119.8° |
| C09 | C18 | C17 | 119.1° | 120.7° |
| C18 | C09 | C10 | 121.0° | 120.3° |
| C09 | C18 | H11 | 120.5° | 119.6° |
| C18 | C17 | C16 | 120.0° | 120.1° |
| C18 | C17 | H5 | 120.0° | 119.9° |
| C17 | C18 | H11 | 120.4° | 119.6° |
| C09 | C10 | C11 | 119.5° | 119.5° |
| C09 | C10 | H1 | 120.2° | 120.3° |
| C17 | C16 | C11 | 120.4° | 119.6° |
| C17 | C16 | N14 | 133.5° | 133.7° |
| C16 | C17 | H5 | 120.0° | 119.9° |
| C10 | C11 | C16 | 119.9° | 119.8° |
| C10 | C11 | C12 | 133.8° | 134.0° |
| C11 | C10 | H1 | 120.2° | 120.3° |
| C11 | C16 | N14 | 106.0° | 106.7° |
| C16 | C11 | C12 | 106.3° | 106.3° |
| C16 | N14 | C15 | 123.6° | 125.5° |
| C16 | N14 | N13 | 111.5° | 109.1° |
| C11 | C12 | N13 | 107.7° | 107.8° |
| C11 | C12 | H10 | 126.1° | 126.1° |
| C15 | N14 | N13 | 124.9° | 125.5° |
| N14 | C15 | H2 | 109.5° | 109.5° |
| N14 | C15 | H3 | 109.5° | 109.5° |
| N14 | C15 | H4 | 109.5° | 109.5° |
| N14 | N13 | C12 | 108.4° | 110.1° |
| N13 | C12 | H10 | 126.2° | 126.1° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.4° | 109.5° |
| H7 | C06 | H9 | 109.4° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.4° | 109.5° |
| H12 | C19 | H14 | 109.5° | 109.4° |
| H13 | C19 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N03 | N20 | 179.4° | 179.7° |
| CL01 | C02 | N03 | C04 | 179.6° | 179.7° |
| CL01 | C02 | N20 | C07 | 179.7° | 179.7° |
| N03 | C02 | N20 | C07 | 0.3° | 0.0° |
| C02 | N03 | C04 | C05 | 0.6° | 0.0° |
| C02 | N03 | C04 | H6 | 179.4° | 180.0° |
| N20 | C02 | N03 | C04 | 0.1° | 0.0° |
| C02 | N20 | C07 | C05 | 0.3° | 0.0° |
| C02 | N20 | C07 | N08 | 179.4° | 179.9° |
| N03 | C04 | C05 | H6 | 180.0° | 180.0° |
| N03 | C04 | C05 | C07 | 1.1° | 0.0° |
| N03 | C04 | C05 | C06 | 180.0° | 180.0° |
| N20 | C07 | C05 | C04 | 0.9° | 0.0° |
| N20 | C07 | C05 | N08 | 179.1° | 179.9° |
| N20 | C07 | C05 | C06 | 179.8° | 180.0° |
| N20 | C07 | N08 | C19 | 27.1° | 86.0° |
| N20 | C07 | N08 | C09 | 135.9° | 94.1° |
| C04 | C05 | C07 | C06 | 178.9° | 180.0° |
| C04 | C05 | C07 | N08 | 180.0° | 180.0° |
| C04 | C05 | C06 | H7 | 89.4° | 85.1° |
| C04 | C05 | C06 | H8 | 150.6° | 154.9° |
| C04 | C05 | C06 | H9 | 30.6° | 35.0° |
| C05 | C07 | N08 | C19 | 152.0° | 94.1° |
| C05 | C07 | N08 | C09 | 45.0° | 85.9° |
| C07 | C05 | C04 | H6 | 178.9° | 180.0° |
| C07 | C05 | C06 | H7 | 89.4° | 94.9° |
| C07 | C05 | C06 | H8 | 30.6° | 25.1° |
| C07 | C05 | C06 | H9 | 150.6° | 145.0° |
| N08 | C07 | C05 | C06 | 1.1° | 0.1° |
| C07 | N08 | C19 | C09 | 163.4° | 180.0° |
| C07 | N08 | C09 | C18 | 38.0° | 5.9° |
| C07 | N08 | C09 | C10 | 140.1° | 174.1° |
| C07 | N08 | C19 | H12 | 180.0° | 86.0° |
| C07 | N08 | C19 | H13 | 60.0° | 154.0° |
| C07 | N08 | C19 | H14 | 60.0° | 33.9° |
| C06 | C05 | C04 | H6 | 0.0° | 0.0° |
| C05 | C06 | H7 | H8 | 120.0° | 120.0° |
| C05 | C06 | H7 | H9 | 120.0° | 120.0° |
| C05 | C06 | H8 | H9 | 120.0° | 119.9° |
| C19 | N08 | C09 | C18 | 124.8° | 174.1° |
| C19 | N08 | C09 | C10 | 57.2° | 6.0° |
| N08 | C19 | H12 | H13 | 120.0° | 120.0° |
| N08 | C19 | H12 | H14 | 120.0° | 120.0° |
| N08 | C19 | H13 | H14 | 120.0° | 120.1° |
| N08 | C09 | C18 | C10 | 178.0° | 180.0° |
| N08 | C09 | C18 | C17 | 179.7° | 179.4° |
| N08 | C09 | C10 | C11 | 179.9° | 180.0° |
| N08 | C09 | C10 | H1 | 0.2° | 0.3° |
| N08 | C09 | C18 | H11 | 0.2° | 0.0° |
| C09 | N08 | C19 | H12 | 16.6° | 94.0° |
| C09 | N08 | C19 | H13 | 103.4° | 26.0° |
| C09 | N08 | C19 | H14 | 136.6° | 146.0° |
| C09 | C18 | C17 | H11 | 180.0° | 179.4° |
| C09 | C18 | C17 | C16 | 0.9° | 0.8° |
| C18 | C09 | C10 | C11 | 1.8° | 0.0° |
| C18 | C09 | C10 | H1 | 178.2° | 179.7° |
| C09 | C18 | C17 | H5 | 179.1° | 179.7° |
| C17 | C18 | C09 | C10 | 1.8° | 0.5° |
| C18 | C17 | C16 | H5 | 180.0° | 179.5° |
| C18 | C17 | C16 | C11 | 0.1° | 0.5° |
| C18 | C17 | C16 | N14 | 179.3° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C16 | 1.0° | 0.2° |
| C09 | C10 | C11 | C12 | 178.9° | 179.7° |
| C10 | C09 | C18 | H11 | 178.2° | 180.0° |
| C17 | C16 | C11 | C10 | 0.2° | 0.0° |
| C17 | C16 | C11 | N14 | 179.6° | 179.6° |
| C17 | C16 | C11 | C12 | 179.8° | 180.0° |
| C17 | C16 | N14 | C15 | 0.6° | 0.0° |
| C17 | C16 | N14 | N13 | 179.8° | 179.8° |
| C16 | C17 | C18 | H11 | 179.1° | 179.7° |
| C10 | C11 | C16 | C12 | 180.0° | 180.0° |
| C10 | C11 | C16 | N14 | 179.4° | 179.6° |
| C10 | C11 | C12 | N13 | 179.6° | 179.9° |
| C10 | C11 | C12 | H10 | 0.3° | 0.0° |
| C11 | C16 | N14 | C15 | 179.8° | 179.5° |
| C11 | C16 | N14 | N13 | 0.6° | 0.7° |
| C16 | C11 | C12 | N13 | 0.4° | 0.0° |
| C16 | C11 | C10 | H1 | 179.0° | 180.0° |
| C11 | C16 | C17 | H5 | 179.9° | 180.0° |
| C16 | C11 | C12 | H10 | 179.6° | 179.9° |
| N14 | C16 | C11 | C12 | 0.6° | 0.4° |
| C16 | N14 | C15 | N13 | 179.1° | 179.8° |
| C16 | N14 | N13 | C12 | 0.4° | 0.7° |
| C16 | N14 | C15 | H2 | 179.1° | 90.0° |
| C16 | N14 | C15 | H3 | 60.9° | 150.0° |
| C16 | N14 | C15 | H4 | 59.1° | 30.0° |
| N14 | C16 | C17 | H5 | 0.7° | 0.5° |
| C11 | C12 | N13 | N14 | 0.0° | 0.4° |
| C11 | C12 | N13 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 1.1° | 0.0° |
| C15 | N14 | N13 | C12 | 179.6° | 179.4° |
| N14 | C15 | H2 | H3 | 120.0° | 120.0° |
| N14 | C15 | H2 | H4 | 120.0° | 120.0° |
| N14 | C15 | H3 | H4 | 120.0° | 120.0° |
| N13 | N14 | C15 | H2 | 0.0° | 89.8° |
| N13 | N14 | C15 | H3 | 120.0° | 30.2° |
| N13 | N14 | C15 | H4 | 120.0° | 150.2° |
| N14 | N13 | C12 | H10 | 180.0° | 179.6° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | C18 | H11 | 0.9° | 0.3° |
| H7 | C06 | H8 | H9 | 119.9° | 120.0° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
