58K
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 | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.40Å | Aromatic |
| O16 | C15 | doub | 1.21Å | 1.23Å | |
| C15 | C7 | sing | 1.50Å | 1.42Å | |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.40Å | |
| 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 | 1.40Å | |
| 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 | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 119.2° | 120.7° |
| C19 | C20 | C1 | 120.4° | 120.0° |
| C19 | C20 | H6 | 119.8° | 120.1° |
| C20 | C19 | H11 | 120.4° | 119.7° |
| C19 | C18 | N17 | 114.3° | 117.3° |
| C19 | C18 | C3 | 120.9° | 119.4° |
| C18 | C19 | H11 | 120.4° | 119.6° |
| C20 | C1 | C2 | 120.2° | 120.0° |
| C1 | C20 | H6 | 119.8° | 119.9° |
| C20 | C1 | H12 | 119.9° | 120.0° |
| C18 | N17 | C15 | 121.7° | 125.3° |
| N17 | C18 | C3 | 124.7° | 123.3° |
| C18 | N17 | H10 | 119.2° | 117.2° |
| N17 | C15 | O16 | 117.4° | 119.0° |
| N17 | C15 | C7 | 121.1° | 122.0° |
| C15 | N17 | H10 | 119.2° | 117.5° |
| C18 | C3 | C2 | 119.9° | 119.3° |
| C18 | C3 | C4 | 123.1° | 123.1° |
| C1 | C2 | C3 | 119.4° | 120.5° |
| C2 | C1 | H12 | 119.9° | 120.0° |
| C1 | C2 | H13 | 120.3° | 119.7° |
| O16 | C15 | C7 | 121.4° | 119.0° |
| C15 | C7 | C8 | 114.5° | 109.6° |
| C15 | C7 | N6 | 105.4° | 108.9° |
| C15 | C7 | H1 | 106.0° | 109.7° |
| C2 | C3 | C4 | 117.0° | 117.6° |
| C3 | C2 | H13 | 120.3° | 119.7° |
| C3 | C4 | N6 | 122.7° | 124.5° |
| C3 | C4 | O5 | 118.4° | 117.7° |
| C8 | C7 | N6 | 120.0° | 109.6° |
| C7 | C8 | C9 | 116.8° | 109.5° |
| C8 | C7 | H1 | 104.5° | 109.6° |
| C7 | C8 | H2 | 107.6° | 109.5° |
| C7 | C8 | H3 | 107.6° | 109.5° |
| C7 | N6 | C4 | 120.8° | 121.5° |
| C7 | N6 | C23 | 119.3° | 119.3° |
| N6 | C7 | H1 | 105.2° | 109.5° |
| N6 | C4 | O5 | 118.7° | 117.7° |
| C4 | N6 | C23 | 119.9° | 119.3° |
| C8 | C9 | C14 | 125.9° | 120.0° |
| C8 | C9 | C10 | 116.1° | 120.0° |
| C9 | C8 | H2 | 107.6° | 109.5° |
| C9 | C8 | H3 | 107.6° | 109.5° |
| N6 | C23 | H14 | 109.5° | 109.5° |
| N6 | C23 | H15 | 109.5° | 109.4° |
| N6 | C23 | H16 | 109.5° | 109.5° |
| C14 | C9 | C10 | 118.0° | 120.0° |
| C9 | C14 | C13 | 120.3° | 120.0° |
| C9 | C14 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | 121.8° | 120.0° |
| C9 | C10 | H4 | 119.1° | 120.0° |
| C14 | C13 | C12 | 120.6° | 120.0° |
| C14 | C13 | H5 | 119.7° | 119.9° |
| C13 | C14 | H9 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H4 | 119.1° | 120.0° |
| C10 | C11 | H8 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.0° |
| C12 | C13 | H5 | 119.7° | 120.0° |
| C13 | C12 | H7 | 120.3° | 120.1° |
| C11 | C12 | H7 | 120.2° | 120.0° |
| C12 | C11 | H8 | 120.1° | 120.0° |
| H2 | C8 | H3 | 109.5° | 109.4° |
| H14 | C23 | H15 | 109.4° | 109.4° |
| H14 | C23 | H16 | 109.5° | 109.6° |
| H15 | C23 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C19 | C20 | C1 | H6 | 180.0° | 179.2° |
| C20 | C19 | C18 | N17 | 179.1° | 179.7° |
| C20 | C19 | C18 | C3 | 1.0° | 0.6° |
| C19 | C20 | C1 | C2 | 0.1° | 0.9° |
| C19 | C20 | C1 | H12 | 179.9° | 179.0° |
| C18 | C19 | C20 | C1 | 0.4° | 1.1° |
| C19 | C18 | N17 | C3 | 178.0° | 179.1° |
| C19 | C18 | N17 | C15 | 136.8° | 139.1° |
| C19 | C18 | C3 | C2 | 1.1° | 0.0° |
| C19 | C18 | C3 | C4 | 179.8° | 179.7° |
| C18 | C19 | C20 | H6 | 179.6° | 179.7° |
| C19 | C18 | N17 | H10 | 43.3° | 40.1° |
| C20 | C1 | C2 | H12 | 180.0° | 180.0° |
| C20 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C20 | C19 | H11 | 179.6° | 178.9° |
| C20 | C1 | C2 | H13 | 180.0° | 180.0° |
| C18 | N17 | C15 | H10 | 180.0° | 179.2° |
| C18 | N17 | C15 | O16 | 179.3° | 177.1° |
| C18 | N17 | C15 | C7 | 0.2° | 3.0° |
| N17 | C18 | C3 | C2 | 179.0° | 179.1° |
| N17 | C18 | C3 | C4 | 1.9° | 1.3° |
| N17 | C18 | C19 | H11 | 0.8° | 0.3° |
| C15 | N17 | C18 | C3 | 41.2° | 41.8° |
| N17 | C15 | O16 | C7 | 179.1° | 180.0° |
| N17 | C15 | C7 | C8 | 158.0° | 56.2° |
| N17 | C15 | C7 | N6 | 68.0° | 63.6° |
| N17 | C15 | C7 | H1 | 43.3° | 176.5° |
| C18 | C3 | C2 | C1 | 0.6° | 0.1° |
| C18 | C3 | C2 | C4 | 179.1° | 179.7° |
| C18 | C3 | C4 | N6 | 41.3° | 40.0° |
| C18 | C3 | C4 | O5 | 133.4° | 140.3° |
| C3 | C18 | N17 | H10 | 138.7° | 138.9° |
| C3 | C18 | C19 | H11 | 178.9° | 179.4° |
| C18 | C3 | C2 | H13 | 179.4° | 179.5° |
| C1 | C2 | C3 | H13 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 179.5° |
| C2 | C1 | C20 | H6 | 179.9° | 179.9° |
| O16 | C15 | C7 | C8 | 23.0° | 123.8° |
| O16 | C15 | C7 | N6 | 111.1° | 116.3° |
| O16 | C15 | C7 | H1 | 137.6° | 3.5° |
| O16 | C15 | N17 | H10 | 0.7° | 2.1° |
| C15 | C7 | C8 | N6 | 126.9° | 119.4° |
| C15 | C7 | C8 | H1 | 115.6° | 120.4° |
| C15 | C7 | N6 | H1 | 111.8° | 119.9° |
| C15 | C7 | N6 | C4 | 71.8° | 63.0° |
| C15 | C7 | C8 | C9 | 175.7° | 175.6° |
| C15 | C7 | N6 | C23 | 106.9° | 117.0° |
| C15 | C7 | C8 | H2 | 54.6° | 64.4° |
| C15 | C7 | C8 | H3 | 63.3° | 55.6° |
| C7 | C15 | N17 | H10 | 179.8° | 177.8° |
| C2 | C3 | C4 | N6 | 139.6° | 139.7° |
| C2 | C3 | C4 | O5 | 45.7° | 40.1° |
| C3 | C2 | C1 | H12 | 179.9° | 179.6° |
| C3 | C4 | N6 | C7 | 3.4° | 1.0° |
| C3 | C4 | N6 | O5 | 174.7° | 179.7° |
| C3 | C4 | N6 | C23 | 175.3° | 179.0° |
| C4 | C3 | C2 | H13 | 0.3° | 0.8° |
| C8 | C7 | N6 | H1 | 117.2° | 120.2° |
| C8 | C7 | N6 | C4 | 157.2° | 56.9° |
| C7 | C8 | C9 | H2 | 121.1° | 120.0° |
| C7 | C8 | C9 | H3 | 121.1° | 120.0° |
| C8 | C7 | N6 | C23 | 24.1° | 123.2° |
| C7 | C8 | C9 | C14 | 16.7° | 90.0° |
| C7 | C8 | C9 | C10 | 165.0° | 90.0° |
| C7 | C8 | H2 | H3 | 116.7° | 120.0° |
| C7 | N6 | C4 | C23 | 178.7° | 180.0° |
| C7 | N6 | C4 | O5 | 178.0° | 179.2° |
| N6 | C7 | C8 | C9 | 48.8° | 65.0° |
| N6 | C7 | C8 | H2 | 72.3° | 55.0° |
| N6 | C7 | C8 | H3 | 169.9° | 175.0° |
| C7 | N6 | C23 | H14 | 180.0° | 180.0° |
| C7 | N6 | C23 | H15 | 60.0° | 60.0° |
| C7 | N6 | C23 | H16 | 60.0° | 59.9° |
| C4 | N6 | C7 | H1 | 40.0° | 177.1° |
| C4 | N6 | C23 | H14 | 1.3° | 0.1° |
| C4 | N6 | C23 | H15 | 118.7° | 120.0° |
| C4 | N6 | C23 | H16 | 121.3° | 120.1° |
| O5 | C4 | N6 | C23 | 0.6° | 0.7° |
| C8 | C9 | C14 | C10 | 178.3° | 180.0° |
| C8 | C9 | C14 | C13 | 179.4° | 179.4° |
| C8 | C9 | C10 | C11 | 179.3° | 180.0° |
| C9 | C8 | C7 | H1 | 68.7° | 55.2° |
| C9 | C8 | H2 | H3 | 116.7° | 120.0° |
| C8 | C9 | C10 | H4 | 0.7° | 0.3° |
| C8 | C9 | C14 | H9 | 0.7° | 0.3° |
| C23 | N6 | C7 | H1 | 141.3° | 2.9° |
| N6 | C23 | H14 | H15 | 120.0° | 119.9° |
| N6 | C23 | H14 | H16 | 120.0° | 120.1° |
| N6 | C23 | H15 | H16 | 120.0° | 120.0° |
| C9 | C14 | C13 | H9 | 180.0° | 179.2° |
| C14 | C9 | C10 | C11 | 0.9° | 0.0° |
| C9 | C14 | C13 | C12 | 0.8° | 0.8° |
| C14 | C9 | C8 | H2 | 137.8° | 30.0° |
| C14 | C9 | C8 | H3 | 104.3° | 150.0° |
| C14 | C9 | C10 | H4 | 179.2° | 179.7° |
| C9 | C14 | C13 | H5 | 179.2° | 179.2° |
| C10 | C9 | C14 | C13 | 1.1° | 0.6° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C9 | C8 | H2 | 43.9° | 150.0° |
| C10 | C9 | C8 | H3 | 74.0° | 30.0° |
| C9 | C10 | C11 | H8 | 179.6° | 179.8° |
| C10 | C9 | C14 | H9 | 178.9° | 179.7° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.6° |
| C14 | C13 | C12 | H7 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.4° |
| C13 | C12 | C11 | H7 | 180.0° | 179.4° |
| C13 | C12 | C11 | H8 | 179.9° | 180.0° |
| C12 | C13 | C14 | H9 | 179.2° | 180.0° |
| C12 | C11 | C10 | H4 | 179.7° | 180.0° |
| C11 | C12 | C13 | H5 | 179.7° | 179.4° |
| H1 | C7 | C8 | H2 | 170.2° | 175.2° |
| H1 | C7 | C8 | H3 | 52.3° | 64.8° |
| H4 | C10 | C11 | H8 | 0.4° | 0.1° |
| H5 | C13 | C12 | H7 | 0.3° | 0.0° |
| H5 | C13 | C14 | H9 | 0.8° | 0.0° |
| H6 | C20 | C19 | H11 | 0.5° | 0.3° |
| H6 | C20 | C1 | H12 | 0.1° | 0.2° |
| H7 | C12 | C11 | H8 | 0.1° | 0.5° |
| H12 | C1 | C2 | H13 | 0.1° | 0.0° |
| H14 | C23 | H15 | H16 | 120.0° | 120.1° |
