58D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N17 | C18 | sing | 1.39Å | 1.40Å | |
| N17 | C15 | sing | 1.33Å | 1.40Å | |
| C18 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.40Å | Aromatic |
| O16 | C15 | doub | 1.21Å | 1.23Å | |
| C15 | C7 | sing | 1.50Å | 1.41Å | |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.41Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | N6 | sing | 1.46Å | 1.50Å | |
| C4 | N6 | sing | 1.33Å | 1.36Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.51Å | 1.38Å | |
| N6 | C23 | sing | 1.46Å | 1.49Å | |
| C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O21 | sing | 1.36Å | 1.37Å | |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 119.1° | 120.7° |
| C19 | C20 | C1 | 120.2° | 120.0° |
| C19 | C20 | H6 | 119.9° | 120.1° |
| C20 | C19 | H13 | 120.4° | 119.7° |
| C19 | C18 | N17 | 114.0° | 117.3° |
| C19 | C18 | C3 | 121.2° | 119.4° |
| C18 | C19 | H13 | 120.5° | 119.6° |
| C20 | C1 | C2 | 120.5° | 120.0° |
| C1 | C20 | H6 | 119.9° | 119.9° |
| C20 | C1 | H14 | 119.8° | 120.0° |
| C18 | N17 | C15 | 121.3° | 125.4° |
| N17 | C18 | C3 | 124.7° | 123.3° |
| C18 | N17 | H12 | 119.3° | 117.1° |
| N17 | C15 | O16 | 118.3° | 119.0° |
| N17 | C15 | C7 | 120.0° | 121.9° |
| C15 | N17 | H12 | 119.3° | 117.5° |
| C18 | C3 | C2 | 119.5° | 119.3° |
| C18 | C3 | C4 | 123.7° | 123.1° |
| C1 | C2 | C3 | 119.6° | 120.5° |
| C2 | C1 | H14 | 119.8° | 120.0° |
| C1 | C2 | H15 | 120.2° | 119.7° |
| O16 | C15 | C7 | 121.6° | 119.1° |
| C15 | C7 | C8 | 114.1° | 109.6° |
| C15 | C7 | N6 | 106.2° | 108.9° |
| C15 | C7 | H1 | 105.2° | 109.7° |
| C2 | C3 | C4 | 116.8° | 117.6° |
| C3 | C2 | H15 | 120.2° | 119.8° |
| C3 | C4 | N6 | 121.8° | 124.5° |
| C3 | C4 | O5 | 118.9° | 117.8° |
| C8 | C7 | N6 | 121.7° | 109.6° |
| C7 | C8 | C9 | 116.7° | 109.5° |
| C8 | C7 | H1 | 103.7° | 109.5° |
| C7 | C8 | H2 | 107.7° | 109.4° |
| C7 | C8 | H3 | 107.7° | 109.5° |
| C7 | N6 | C4 | 119.9° | 121.5° |
| C7 | N6 | C23 | 119.6° | 119.3° |
| N6 | C7 | H1 | 104.2° | 109.5° |
| N6 | C4 | O5 | 119.2° | 117.7° |
| C4 | N6 | C23 | 120.5° | 119.3° |
| C8 | C9 | C14 | 125.7° | 120.0° |
| C8 | C9 | C10 | 115.9° | 119.9° |
| C9 | C8 | H2 | 107.6° | 109.5° |
| C9 | C8 | H3 | 107.6° | 109.5° |
| N6 | C23 | H16 | 109.5° | 109.5° |
| N6 | C23 | H17 | 109.5° | 109.5° |
| N6 | C23 | H18 | 109.5° | 109.5° |
| C14 | C9 | C10 | 118.3° | 120.1° |
| C9 | C14 | C13 | 120.1° | 120.1° |
| C9 | C14 | H11 | 120.0° | 119.9° |
| C9 | C10 | C11 | 121.8° | 120.1° |
| C9 | C10 | H4 | 119.1° | 119.9° |
| C14 | C13 | C12 | 120.7° | 120.0° |
| C14 | C13 | H5 | 119.6° | 120.0° |
| C13 | C14 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.2° | 119.9° |
| C11 | C10 | H4 | 119.1° | 120.0° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C13 | C12 | C11 | 118.9° | 119.9° |
| C13 | C12 | O21 | 124.3° | 120.1° |
| C12 | C13 | H5 | 119.6° | 120.0° |
| C11 | C12 | O21 | 116.8° | 120.0° |
| C12 | C11 | H10 | 119.9° | 120.0° |
| C12 | O21 | C22 | 118.1° | 117.0° |
| O21 | C22 | H7 | 109.5° | 109.5° |
| O21 | C22 | H8 | 109.4° | 109.5° |
| O21 | C22 | H9 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H9 | 109.5° | 109.4° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H18 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C19 | C20 | C1 | H6 | 180.0° | 179.1° |
| C20 | C19 | C18 | N17 | 179.3° | 179.8° |
| C20 | C19 | C18 | C3 | 1.4° | 0.6° |
| C19 | C20 | C1 | C2 | 0.5° | 1.0° |
| C19 | C20 | C1 | H14 | 179.5° | 179.0° |
| C18 | C19 | C20 | C1 | 1.0° | 1.1° |
| C19 | C18 | N17 | C3 | 177.9° | 179.2° |
| C19 | C18 | N17 | C15 | 136.2° | 139.1° |
| C19 | C18 | C3 | C2 | 1.2° | 0.1° |
| C19 | C18 | C3 | C4 | 179.3° | 179.7° |
| C18 | C19 | C20 | H6 | 179.0° | 179.8° |
| C19 | C18 | N17 | H12 | 43.8° | 40.1° |
| C20 | C1 | C2 | H14 | 180.0° | 180.0° |
| C20 | C1 | C2 | C3 | 0.3° | 0.3° |
| C1 | C20 | C19 | H13 | 179.0° | 178.9° |
| C20 | C1 | C2 | H15 | 179.6° | 180.0° |
| C18 | N17 | C15 | H12 | 180.0° | 179.2° |
| C18 | N17 | C15 | O16 | 179.6° | 177.1° |
| C18 | N17 | C15 | C7 | 0.4° | 3.0° |
| N17 | C18 | C3 | C2 | 179.0° | 179.1° |
| N17 | C18 | C3 | C4 | 1.5° | 1.2° |
| N17 | C18 | C19 | H13 | 0.6° | 0.3° |
| C15 | N17 | C18 | C3 | 41.7° | 41.8° |
| N17 | C15 | O16 | C7 | 179.9° | 179.9° |
| N17 | C15 | C7 | C8 | 153.3° | 56.3° |
| N17 | C15 | C7 | N6 | 69.8° | 63.6° |
| N17 | C15 | C7 | H1 | 40.3° | 176.5° |
| C18 | C3 | C2 | C1 | 0.7° | 0.2° |
| C18 | C3 | C2 | C4 | 179.5° | 179.8° |
| C18 | C3 | C4 | N6 | 41.5° | 40.1° |
| C18 | C3 | C4 | O5 | 134.5° | 140.2° |
| C3 | C18 | N17 | H12 | 138.3° | 139.0° |
| C3 | C18 | C19 | H13 | 178.6° | 179.5° |
| C18 | C3 | C2 | H15 | 179.3° | 179.5° |
| C1 | C2 | C3 | H15 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 179.6° |
| C2 | C1 | C20 | H6 | 179.5° | 179.9° |
| O16 | C15 | C7 | C8 | 26.8° | 123.8° |
| O16 | C15 | C7 | N6 | 110.1° | 116.3° |
| O16 | C15 | C7 | H1 | 139.8° | 3.5° |
| O16 | C15 | N17 | H12 | 0.4° | 2.1° |
| C15 | C7 | C8 | N6 | 129.5° | 119.4° |
| C15 | C7 | C8 | H1 | 113.8° | 120.3° |
| C15 | C7 | N6 | H1 | 110.8° | 119.9° |
| C15 | C7 | N6 | C4 | 72.7° | 62.9° |
| C15 | C7 | C8 | C9 | 169.8° | 175.6° |
| C15 | C7 | N6 | C23 | 105.4° | 117.0° |
| C15 | C7 | C8 | H2 | 48.8° | 64.4° |
| C15 | C7 | C8 | H3 | 69.1° | 55.5° |
| C7 | C15 | N17 | H12 | 179.6° | 177.8° |
| C2 | C3 | C4 | N6 | 139.0° | 139.7° |
| C2 | C3 | C4 | O5 | 45.0° | 40.0° |
| C3 | C2 | C1 | H14 | 179.6° | 179.7° |
| C3 | C4 | N6 | C7 | 2.5° | 1.1° |
| C3 | C4 | N6 | O5 | 176.0° | 179.7° |
| C3 | C4 | N6 | C23 | 175.6° | 178.9° |
| C4 | C3 | C2 | H15 | 0.2° | 0.7° |
| C8 | C7 | N6 | H1 | 116.4° | 120.2° |
| C8 | C7 | N6 | C4 | 154.5° | 56.9° |
| C7 | C8 | C9 | H2 | 121.1° | 119.9° |
| C7 | C8 | C9 | H3 | 121.0° | 120.0° |
| C8 | C7 | N6 | C23 | 27.4° | 123.1° |
| C7 | C8 | C9 | C14 | 25.5° | 89.9° |
| C7 | C8 | C9 | C10 | 157.5° | 90.0° |
| C7 | C8 | H2 | H3 | 116.7° | 119.9° |
| C7 | N6 | C4 | C23 | 178.1° | 180.0° |
| C7 | N6 | C4 | O5 | 178.4° | 179.2° |
| N6 | C7 | C8 | C9 | 40.3° | 64.9° |
| N6 | C7 | C8 | H2 | 80.8° | 55.0° |
| N6 | C7 | C8 | H3 | 161.3° | 175.0° |
| C7 | N6 | C23 | H16 | 180.0° | 180.0° |
| C7 | N6 | C23 | H17 | 60.0° | 60.0° |
| C7 | N6 | C23 | H18 | 60.0° | 60.0° |
| C4 | N6 | C7 | H1 | 38.1° | 177.1° |
| C4 | N6 | C23 | H16 | 1.9° | 0.0° |
| C4 | N6 | C23 | H17 | 118.1° | 120.0° |
| C4 | N6 | C23 | H18 | 122.0° | 120.0° |
| O5 | C4 | N6 | C23 | 0.4° | 0.7° |
| C8 | C9 | C14 | C10 | 177.0° | 180.0° |
| C8 | C9 | C14 | C13 | 179.1° | 179.5° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C9 | C8 | C7 | H1 | 76.3° | 55.3° |
| C9 | C8 | H2 | H3 | 116.7° | 120.1° |
| C8 | C9 | C10 | H4 | 0.8° | 0.3° |
| C8 | C9 | C14 | H11 | 1.0° | 0.3° |
| C23 | N6 | C7 | H1 | 143.8° | 2.9° |
| N6 | C23 | H16 | H17 | 120.0° | 120.0° |
| N6 | C23 | H16 | H18 | 120.0° | 120.0° |
| N6 | C23 | H17 | H18 | 120.0° | 120.0° |
| C9 | C14 | C13 | H11 | 180.0° | 179.1° |
| C14 | C9 | C10 | C11 | 1.9° | 0.0° |
| C9 | C14 | C13 | C12 | 1.2° | 0.8° |
| C14 | C9 | C8 | H2 | 146.5° | 30.0° |
| C14 | C9 | C8 | H3 | 95.6° | 150.0° |
| C14 | C9 | C10 | H4 | 178.1° | 179.7° |
| C9 | C14 | C13 | H5 | 178.8° | 179.2° |
| C10 | C9 | C14 | C13 | 2.1° | 0.6° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.8° | 0.3° |
| C10 | C9 | C8 | H2 | 36.4° | 150.0° |
| C10 | C9 | C8 | H3 | 81.5° | 30.0° |
| C9 | C10 | C11 | H10 | 179.2° | 179.8° |
| C10 | C9 | C14 | H11 | 178.0° | 179.7° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.5° |
| C14 | C13 | C12 | O21 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | O21 | 179.9° | 179.4° |
| C13 | C12 | C11 | O21 | 179.9° | 179.5° |
| C13 | C12 | O21 | C22 | 15.7° | 180.0° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H11 | 178.8° | 179.9° |
| C11 | C12 | O21 | C22 | 164.4° | 0.5° |
| C12 | C11 | C10 | H4 | 179.1° | 180.0° |
| C11 | C12 | C13 | H5 | 179.9° | 179.5° |
| O21 | C12 | C13 | H5 | 0.2° | 0.0° |
| C12 | O21 | C22 | H7 | 180.0° | 60.0° |
| C12 | O21 | C22 | H8 | 60.0° | 60.0° |
| C12 | O21 | C22 | H9 | 60.0° | 180.0° |
| O21 | C12 | C11 | H10 | 0.1° | 0.5° |
| O21 | C22 | H7 | H8 | 120.0° | 120.0° |
| O21 | C22 | H7 | H9 | 120.0° | 120.0° |
| O21 | C22 | H8 | H9 | 120.0° | 120.0° |
| H1 | C7 | C8 | H2 | 162.6° | 175.3° |
| H1 | C7 | C8 | H3 | 44.7° | 64.8° |
| H4 | C10 | C11 | H10 | 0.8° | 0.1° |
| H5 | C13 | C14 | H11 | 1.2° | 0.1° |
| H6 | C20 | C19 | H13 | 1.0° | 0.2° |
| H6 | C20 | C1 | H14 | 0.5° | 0.1° |
| H7 | C22 | H8 | H9 | 120.0° | 120.0° |
| H14 | C1 | C2 | H15 | 0.4° | 0.0° |
| H16 | C23 | H17 | H18 | 120.0° | 120.0° |
