58J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| N17 | C18 | sing | 1.39Å | 1.35Å | |
| N17 | C15 | sing | 1.33Å | 1.32Å | |
| C18 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.36Å | Aromatic |
| O16 | C15 | doub | 1.22Å | 1.18Å | |
| C15 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.41Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.50Å | |
| C7 | C8 | doub | 1.35Å | 1.35Å | |
| C7 | N6 | sing | 1.40Å | 1.32Å | |
| C4 | N6 | sing | 1.34Å | 1.32Å | |
| C4 | O5 | doub | 1.22Å | 1.19Å | |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| N6 | C23 | sing | 1.46Å | 1.42Å | |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | O21 | sing | 1.36Å | 1.35Å | |
| O21 | C22 | sing | 1.43Å | 1.40Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | 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 | |
| N17 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 120.8° | 120.8° |
| C19 | C20 | C1 | 121.4° | 119.9° |
| C19 | C20 | H4 | 119.3° | 120.1° |
| C20 | C19 | H9 | 119.6° | 119.7° |
| C19 | C18 | N17 | 120.0° | 116.7° |
| C19 | C18 | C3 | 117.4° | 119.4° |
| C18 | C19 | H9 | 119.6° | 119.6° |
| C20 | C1 | C2 | 117.4° | 120.0° |
| C1 | C20 | H4 | 119.3° | 120.0° |
| C20 | C1 | H10 | 121.3° | 120.0° |
| C18 | N17 | C15 | 123.9° | 125.1° |
| N17 | C18 | C3 | 122.6° | 123.9° |
| C18 | N17 | H8 | 118.1° | 117.3° |
| N17 | C15 | O16 | 122.5° | 119.7° |
| N17 | C15 | C7 | 121.2° | 120.6° |
| C15 | N17 | H8 | 118.0° | 117.6° |
| C18 | C3 | C2 | 120.8° | 119.2° |
| C18 | C3 | C4 | 122.8° | 123.7° |
| C1 | C2 | C3 | 122.2° | 120.7° |
| C2 | C1 | H10 | 121.3° | 120.0° |
| C1 | C2 | H11 | 118.9° | 119.7° |
| O16 | C15 | C7 | 116.2° | 119.7° |
| C15 | C7 | C8 | 117.8° | 121.4° |
| C15 | C7 | N6 | 119.4° | 117.4° |
| C2 | C3 | C4 | 116.3° | 117.1° |
| C3 | C2 | H11 | 118.9° | 119.7° |
| C3 | C4 | N6 | 122.4° | 124.5° |
| C3 | C4 | O5 | 113.8° | 117.8° |
| C8 | C7 | N6 | 122.6° | 121.3° |
| C7 | C8 | C9 | 128.6° | 120.0° |
| C7 | C8 | H1 | 115.7° | 120.0° |
| C7 | N6 | C4 | 122.9° | 120.2° |
| C7 | N6 | C23 | 117.4° | 119.9° |
| N6 | C4 | O5 | 123.8° | 117.7° |
| C4 | N6 | C23 | 119.6° | 119.9° |
| C8 | C9 | C10 | 120.6° | 120.1° |
| C8 | C9 | C14 | 121.7° | 120.1° |
| C9 | C8 | H1 | 115.7° | 120.0° |
| N6 | C23 | H12 | 109.5° | 109.5° |
| N6 | C23 | H13 | 109.4° | 109.5° |
| N6 | C23 | H14 | 109.5° | 109.5° |
| C10 | C9 | C14 | 117.6° | 119.7° |
| C9 | C10 | C11 | 122.5° | 119.9° |
| C9 | C10 | H2 | 118.8° | 120.0° |
| C9 | C14 | C13 | 120.1° | 119.9° |
| C9 | C14 | H15 | 119.9° | 120.1° |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C11 | C10 | H2 | 118.8° | 120.1° |
| C10 | C11 | H16 | 120.2° | 119.9° |
| C14 | C13 | C12 | 121.8° | 120.1° |
| C14 | C13 | H3 | 119.1° | 120.0° |
| C13 | C14 | H15 | 120.0° | 120.0° |
| C11 | C12 | C13 | 118.3° | 120.3° |
| C11 | C12 | O21 | 120.2° | 119.8° |
| C12 | C11 | H16 | 120.2° | 120.0° |
| C13 | C12 | O21 | 121.4° | 119.9° |
| C12 | C13 | H3 | 119.1° | 119.9° |
| C12 | O21 | C22 | 121.5° | 117.0° |
| O21 | C22 | H5 | 109.5° | 109.5° |
| O21 | C22 | H6 | 109.5° | 109.5° |
| O21 | C22 | H7 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H9 | 180.0° | 179.0° |
| C19 | C20 | C1 | H4 | 180.0° | 179.2° |
| C20 | C19 | C18 | N17 | 179.4° | 179.7° |
| C20 | C19 | C18 | C3 | 0.1° | 0.5° |
| C19 | C20 | C1 | C2 | 1.5° | 0.9° |
| C19 | C20 | C1 | H10 | 178.5° | 179.9° |
| C18 | C19 | C20 | C1 | 0.5° | 1.0° |
| C19 | C18 | N17 | C3 | 179.5° | 179.1° |
| C19 | C18 | N17 | C15 | 130.8° | 139.0° |
| C19 | C18 | C3 | C2 | 0.7° | 0.1° |
| C19 | C18 | C3 | C4 | 177.8° | 179.7° |
| C18 | C19 | C20 | H4 | 179.5° | 179.7° |
| C19 | C18 | N17 | H8 | 49.2° | 40.1° |
| C20 | C1 | C2 | H10 | 180.0° | 179.1° |
| C20 | C1 | C2 | C3 | 2.1° | 0.3° |
| C1 | C20 | C19 | H9 | 179.5° | 180.0° |
| C20 | C1 | C2 | H11 | 177.9° | 179.7° |
| C18 | N17 | C15 | H8 | 180.0° | 179.1° |
| C18 | N17 | C15 | O16 | 153.1° | 172.0° |
| C18 | N17 | C15 | C7 | 26.6° | 8.1° |
| N17 | C18 | C3 | C2 | 178.8° | 179.0° |
| N17 | C18 | C3 | C4 | 1.7° | 1.2° |
| N17 | C18 | C19 | H9 | 0.6° | 1.3° |
| C15 | N17 | C18 | C3 | 49.7° | 41.8° |
| N17 | C15 | O16 | C7 | 179.7° | 180.0° |
| N17 | C15 | C7 | C8 | 140.8° | 121.3° |
| N17 | C15 | C7 | N6 | 44.5° | 58.7° |
| C18 | C3 | C2 | C1 | 1.8° | 0.2° |
| C18 | C3 | C2 | C4 | 177.2° | 179.8° |
| C18 | C3 | C4 | N6 | 41.4° | 40.2° |
| C18 | C3 | C4 | O5 | 136.1° | 140.1° |
| C3 | C18 | N17 | H8 | 130.3° | 139.0° |
| C3 | C18 | C19 | H9 | 179.9° | 179.5° |
| C18 | C3 | C2 | H11 | 178.2° | 179.8° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.0° | 179.6° |
| C2 | C1 | C20 | H4 | 178.5° | 179.8° |
| O16 | C15 | C7 | C8 | 39.0° | 58.7° |
| O16 | C15 | C7 | N6 | 135.7° | 121.2° |
| O16 | C15 | N17 | H8 | 26.9° | 7.2° |
| C15 | C7 | C8 | N6 | 174.5° | 180.0° |
| C15 | C7 | N6 | C4 | 57.0° | 58.3° |
| C15 | C7 | C8 | C9 | 179.2° | 172.3° |
| C15 | C7 | N6 | C23 | 119.0° | 121.8° |
| C15 | C7 | C8 | H1 | 0.8° | 7.7° |
| C7 | C15 | N17 | H8 | 153.4° | 172.8° |
| C2 | C3 | C4 | N6 | 141.5° | 139.6° |
| C2 | C3 | C4 | O5 | 41.1° | 40.1° |
| C3 | C2 | C1 | H10 | 177.8° | 179.5° |
| C3 | C4 | N6 | C7 | 1.9° | 5.8° |
| C3 | C4 | N6 | O5 | 177.2° | 179.7° |
| C3 | C4 | N6 | C23 | 177.8° | 174.2° |
| C4 | C3 | C2 | H11 | 1.0° | 0.4° |
| C8 | C7 | N6 | C4 | 128.6° | 121.7° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C8 | C7 | N6 | C23 | 55.4° | 58.2° |
| C7 | C8 | C9 | C10 | 154.2° | 151.6° |
| C7 | C8 | C9 | C14 | 29.1° | 28.4° |
| C7 | N6 | C4 | C23 | 175.9° | 180.0° |
| C7 | N6 | C4 | O5 | 175.2° | 174.6° |
| N6 | C7 | C8 | C9 | 6.3° | 7.7° |
| N6 | C7 | C8 | H1 | 173.7° | 172.3° |
| C7 | N6 | C23 | H12 | 180.0° | 178.5° |
| C7 | N6 | C23 | H13 | 60.0° | 58.4° |
| C7 | N6 | C23 | H14 | 60.0° | 61.5° |
| C4 | N6 | C23 | H12 | 3.9° | 1.5° |
| C4 | N6 | C23 | H13 | 116.2° | 121.6° |
| C4 | N6 | C23 | H14 | 123.9° | 118.5° |
| O5 | C4 | N6 | C23 | 0.7° | 5.5° |
| C8 | C9 | C10 | C14 | 176.8° | 180.0° |
| C8 | C9 | C10 | C11 | 179.0° | 180.0° |
| C8 | C9 | C14 | C13 | 179.8° | 180.0° |
| C8 | C9 | C10 | H2 | 0.9° | 0.2° |
| C8 | C9 | C14 | H15 | 0.2° | 0.0° |
| N6 | C23 | H12 | H13 | 120.0° | 120.0° |
| N6 | C23 | H12 | H14 | 120.0° | 120.0° |
| N6 | C23 | H13 | H14 | 120.0° | 120.0° |
| C9 | C10 | C11 | H2 | 180.0° | 179.8° |
| C10 | C9 | C14 | C13 | 3.0° | 0.0° |
| C9 | C10 | C11 | C12 | 3.1° | 0.3° |
| C10 | C9 | C8 | H1 | 25.8° | 28.4° |
| C10 | C9 | C14 | H15 | 177.0° | 180.0° |
| C9 | C10 | C11 | H16 | 176.9° | 179.8° |
| C14 | C9 | C10 | C11 | 4.2° | 0.0° |
| C9 | C14 | C13 | H15 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 1.0° | 0.3° |
| C14 | C9 | C8 | H1 | 150.9° | 151.6° |
| C14 | C9 | C10 | H2 | 175.8° | 179.7° |
| C9 | C14 | C13 | H3 | 179.0° | 179.7° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.6° |
| C10 | C11 | C12 | O21 | 178.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.2° | 0.6° |
| C14 | C13 | C12 | H3 | 180.0° | 179.5° |
| C14 | C13 | C12 | O21 | 179.0° | 179.5° |
| C11 | C12 | C13 | O21 | 178.8° | 179.9° |
| C11 | C12 | O21 | C22 | 155.9° | 0.1° |
| C12 | C11 | C10 | H2 | 176.9° | 179.9° |
| C11 | C12 | C13 | H3 | 179.8° | 180.0° |
| C13 | C12 | O21 | C22 | 25.3° | 180.0° |
| C12 | C13 | C14 | H15 | 179.1° | 179.7° |
| C13 | C12 | C11 | H16 | 179.2° | 179.5° |
| O21 | C12 | C13 | H3 | 1.0° | 0.1° |
| C12 | O21 | C22 | H5 | 180.0° | 180.0° |
| C12 | O21 | C22 | H6 | 60.0° | 60.0° |
| C12 | O21 | C22 | H7 | 60.0° | 60.0° |
| O21 | C12 | C11 | H16 | 2.0° | 0.4° |
| O21 | C22 | H5 | H6 | 120.0° | 120.0° |
| O21 | C22 | H5 | H7 | 120.0° | 120.0° |
| O21 | C22 | H6 | H7 | 120.0° | 120.0° |
| H2 | C10 | C11 | H16 | 3.1° | 0.0° |
| H3 | C13 | C14 | H15 | 1.0° | 0.3° |
| H4 | C20 | C19 | H9 | 0.5° | 0.7° |
| H4 | C20 | C1 | H10 | 1.5° | 0.7° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H10 | C1 | C2 | H11 | 2.2° | 0.6° |
| H12 | C23 | H13 | H14 | 120.0° | 120.0° |
