A1E9V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N04 | C21 | doub | 1.29Å | 1.33Å | Aromatic |
| N04 | C22 | sing | 1.31Å | 1.36Å | Aromatic |
| C21 | S01 | sing | 1.71Å | 1.69Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | C20 | doub | 1.35Å | 1.41Å | Aromatic |
| S01 | C20 | sing | 1.76Å | 1.69Å | Aromatic |
| C20 | C17 | sing | 1.48Å | 1.52Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N02 | sing | 1.47Å | 1.45Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N02 | H13 | sing | 1.01Å | 1.00Å | |
| N02 | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N04 | C22 | 116.0° | 117.3° |
| N04 | C21 | S01 | 106.9° | 110.4° |
| N04 | C21 | H8 | 126.6° | 124.8° |
| N04 | C22 | C23 | 120.7° | 122.9° |
| N04 | C22 | C20 | 115.1° | 114.2° |
| C21 | S01 | C20 | 97.8° | 90.3° |
| S01 | C21 | H8 | 126.6° | 124.8° |
| C23 | C22 | C20 | 124.2° | 122.8° |
| C22 | C23 | H9 | 109.5° | 109.5° |
| C22 | C23 | H10 | 109.4° | 109.5° |
| C22 | C23 | H11 | 109.4° | 109.5° |
| C22 | C20 | S01 | 104.2° | 107.7° |
| C22 | C20 | C17 | 130.2° | 126.2° |
| S01 | C20 | C17 | 125.6° | 126.1° |
| C20 | C17 | C16 | 119.5° | 120.1° |
| C20 | C17 | C18 | 120.9° | 120.1° |
| C17 | C16 | C15 | 120.3° | 119.8° |
| C16 | C17 | C18 | 119.6° | 119.8° |
| C17 | C16 | H6 | 119.9° | 120.1° |
| C16 | C15 | C13 | 120.0° | 120.1° |
| C16 | C15 | H5 | 120.0° | 119.9° |
| C15 | C16 | H6 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.1° | 119.8° |
| C17 | C18 | H12 | 119.9° | 120.1° |
| C15 | C13 | C19 | 119.7° | 120.3° |
| C15 | C13 | C12 | 120.4° | 119.8° |
| C13 | C15 | H5 | 120.0° | 119.9° |
| C18 | C19 | C13 | 120.3° | 120.2° |
| C18 | C19 | H7 | 119.8° | 119.9° |
| C19 | C18 | H12 | 119.9° | 120.1° |
| C19 | C13 | C12 | 119.8° | 119.9° |
| C13 | C19 | H7 | 119.9° | 119.9° |
| C13 | C12 | C14 | 109.7° | 109.5° |
| C13 | C12 | N02 | 108.1° | 109.5° |
| C13 | C12 | H1 | 109.5° | 109.5° |
| C14 | C12 | N02 | 109.8° | 109.4° |
| C14 | C12 | H1 | 109.3° | 109.4° |
| C12 | C14 | H2 | 109.5° | 109.4° |
| C12 | C14 | H3 | 109.5° | 109.4° |
| C12 | C14 | H4 | 109.5° | 109.5° |
| N02 | C12 | H1 | 110.4° | 109.5° |
| C12 | N02 | H13 | 109.5° | 111.0° |
| C12 | N02 | H14 | 109.5° | 110.9° |
| H2 | C14 | H3 | 109.4° | 109.5° |
| H2 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H9 | C23 | H10 | 109.5° | 109.4° |
| H9 | C23 | H11 | 109.5° | 109.4° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H13 | N02 | H14 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C21 | S01 | H8 | 180.0° | 179.7° |
| C21 | N04 | C22 | C23 | 179.9° | 179.9° |
| C21 | N04 | C22 | C20 | 0.1° | 0.4° |
| N04 | C21 | S01 | C20 | 0.1° | 0.3° |
| C22 | N04 | C21 | S01 | 0.1° | 0.0° |
| N04 | C22 | C23 | C20 | 180.0° | 179.5° |
| N04 | C22 | C20 | S01 | 0.0° | 0.6° |
| N04 | C22 | C20 | C17 | 180.0° | 179.4° |
| C22 | N04 | C21 | H8 | 179.9° | 179.7° |
| N04 | C22 | C23 | H9 | 0.0° | 94.8° |
| N04 | C22 | C23 | H10 | 120.0° | 25.2° |
| N04 | C22 | C23 | H11 | 120.0° | 145.3° |
| C21 | S01 | C20 | C22 | 0.0° | 0.5° |
| C21 | S01 | C20 | C17 | 180.0° | 179.5° |
| C23 | C22 | C20 | S01 | 180.0° | 179.9° |
| C23 | C22 | C20 | C17 | 0.0° | 0.1° |
| C22 | C23 | H9 | H10 | 120.0° | 120.0° |
| C22 | C23 | H9 | H11 | 120.0° | 120.0° |
| C22 | C23 | H10 | H11 | 119.9° | 120.1° |
| C22 | C20 | S01 | C17 | 180.0° | 180.0° |
| C22 | C20 | C17 | C16 | 120.1° | 47.5° |
| C22 | C20 | C17 | C18 | 61.4° | 132.4° |
| C20 | C22 | C23 | H9 | 180.0° | 84.7° |
| C20 | C22 | C23 | H10 | 59.9° | 155.3° |
| C20 | C22 | C23 | H11 | 60.0° | 35.3° |
| S01 | C20 | C17 | C16 | 59.9° | 132.5° |
| S01 | C20 | C17 | C18 | 118.6° | 47.6° |
| C20 | S01 | C21 | H8 | 179.9° | 180.0° |
| C20 | C17 | C16 | C18 | 178.5° | 179.9° |
| C20 | C17 | C16 | C15 | 179.5° | 179.9° |
| C20 | C17 | C18 | C19 | 179.6° | 179.9° |
| C20 | C17 | C16 | H6 | 0.5° | 0.1° |
| C20 | C17 | C18 | H12 | 0.4° | 0.1° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | C13 | 0.2° | 0.0° |
| C16 | C17 | C18 | C19 | 1.2° | 0.0° |
| C17 | C16 | C15 | H5 | 179.8° | 179.7° |
| C16 | C17 | C18 | H12 | 178.8° | 180.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.0° |
| C16 | C15 | C13 | H5 | 180.0° | 179.6° |
| C16 | C15 | C13 | C19 | 0.4° | 0.1° |
| C16 | C15 | C13 | C12 | 179.6° | 179.7° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | C13 | 0.6° | 0.0° |
| C18 | C17 | C16 | H6 | 179.0° | 180.0° |
| C17 | C18 | C19 | H7 | 179.4° | 180.0° |
| C15 | C13 | C19 | C18 | 0.2° | 0.1° |
| C15 | C13 | C19 | C12 | 179.2° | 179.8° |
| C15 | C13 | C12 | C14 | 98.9° | 100.0° |
| C15 | C13 | C12 | N02 | 141.4° | 140.0° |
| C15 | C13 | C12 | H1 | 21.0° | 19.9° |
| C13 | C15 | C16 | H6 | 179.8° | 180.0° |
| C15 | C13 | C19 | H7 | 179.8° | 180.0° |
| C18 | C19 | C13 | H7 | 180.0° | 180.0° |
| C18 | C19 | C13 | C12 | 179.4° | 179.7° |
| C19 | C13 | C12 | C14 | 81.9° | 79.8° |
| C19 | C13 | C12 | N02 | 37.8° | 40.2° |
| C19 | C13 | C12 | H1 | 158.1° | 160.3° |
| C19 | C13 | C15 | H5 | 179.6° | 179.7° |
| C13 | C19 | C18 | H12 | 179.4° | 180.0° |
| C13 | C12 | C14 | N02 | 118.6° | 120.0° |
| C13 | C12 | C14 | H1 | 120.1° | 120.0° |
| C13 | C12 | N02 | H1 | 119.8° | 120.1° |
| C13 | C12 | C14 | H2 | 180.0° | 60.0° |
| C13 | C12 | C14 | H3 | 60.0° | 60.0° |
| C13 | C12 | C14 | H4 | 60.0° | 180.0° |
| C12 | C13 | C15 | H5 | 0.4° | 0.1° |
| C12 | C13 | C19 | H7 | 0.6° | 0.2° |
| C13 | C12 | N02 | H13 | 180.0° | 180.0° |
| C13 | C12 | N02 | H14 | 60.0° | 56.1° |
| C14 | C12 | N02 | H1 | 120.6° | 119.9° |
| C12 | C14 | H2 | H3 | 120.0° | 119.9° |
| C12 | C14 | H2 | H4 | 120.0° | 120.0° |
| C12 | C14 | H3 | H4 | 120.0° | 120.0° |
| C14 | C12 | N02 | H13 | 60.4° | 60.0° |
| C14 | C12 | N02 | H14 | 179.7° | 176.1° |
| N02 | C12 | C14 | H2 | 61.3° | 60.0° |
| N02 | C12 | C14 | H3 | 58.6° | 180.0° |
| N02 | C12 | C14 | H4 | 178.6° | 60.0° |
| C12 | N02 | H13 | H14 | 120.0° | 123.9° |
| H1 | C12 | C14 | H2 | 59.9° | 180.0° |
| H1 | C12 | C14 | H3 | 179.9° | 60.1° |
| H1 | C12 | C14 | H4 | 60.1° | 60.0° |
| H1 | C12 | N02 | H13 | 60.2° | 59.9° |
| H1 | C12 | N02 | H14 | 59.8° | 64.0° |
| H2 | C14 | H3 | H4 | 120.0° | 120.1° |
| H5 | C15 | C16 | H6 | 0.2° | 0.3° |
| H7 | C19 | C18 | H12 | 0.6° | 0.0° |
| H9 | C23 | H10 | H11 | 120.0° | 119.9° |
