58G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.48Å | |
| C12 | C11 | sing | 1.55Å | 1.50Å | |
| C12 | C13 | sing | 1.55Å | 1.50Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.54Å | 1.50Å | |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C9 | sing | 1.54Å | 1.51Å | |
| C10 | C9 | sing | 1.54Å | 1.50Å | |
| C9 | N8 | sing | 1.47Å | 1.44Å | |
| N8 | C7 | sing | 1.39Å | 1.40Å | |
| N20 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| N20 | C21 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.47Å | |
| O3 | C2 | doub | 1.22Å | 1.21Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N8 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C14 | 120.0° | 120.0° |
| C19 | C18 | C17 | 119.7° | 120.0° |
| C19 | C18 | H3 | 120.1° | 119.9° |
| C18 | C19 | H6 | 120.0° | 120.0° |
| C19 | C14 | C12 | 120.1° | 120.0° |
| C19 | C14 | C15 | 120.0° | 120.0° |
| C14 | C19 | H6 | 120.0° | 120.0° |
| C18 | C17 | C16 | 120.4° | 120.0° |
| C18 | C17 | H1 | 119.8° | 120.0° |
| C17 | C18 | H3 | 120.1° | 120.0° |
| C14 | C12 | C11 | 107.7° | 110.8° |
| C14 | C12 | C13 | 107.5° | 110.8° |
| C12 | C14 | C15 | 119.9° | 120.0° |
| C14 | C12 | H15 | 111.5° | 110.7° |
| C11 | C12 | C13 | 107.5° | 102.7° |
| C12 | C11 | C10 | 106.7° | 104.2° |
| C12 | C11 | H9 | 110.2° | 110.5° |
| C12 | C11 | H10 | 110.2° | 110.6° |
| C11 | C12 | H15 | 111.2° | 110.7° |
| C12 | C13 | C9 | 107.9° | 104.2° |
| C12 | C13 | H13 | 109.9° | 110.5° |
| C12 | C13 | H14 | 109.9° | 110.6° |
| C13 | C12 | H15 | 111.1° | 110.9° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H5 | 119.8° | 120.0° |
| C17 | C16 | C15 | 119.5° | 120.0° |
| C16 | C17 | H1 | 119.8° | 120.0° |
| C17 | C16 | H2 | 120.2° | 120.0° |
| C11 | C10 | C9 | 107.1° | 106.6° |
| C10 | C11 | H9 | 110.1° | 110.5° |
| C10 | C11 | H10 | 110.1° | 110.5° |
| C11 | C10 | H11 | 110.1° | 110.1° |
| C11 | C10 | H12 | 110.1° | 110.0° |
| C15 | C16 | H2 | 120.3° | 120.0° |
| C16 | C15 | H5 | 119.8° | 120.0° |
| C13 | C9 | C10 | 105.8° | 106.6° |
| C13 | C9 | N8 | 110.2° | 110.1° |
| C9 | C13 | H13 | 109.9° | 110.5° |
| C9 | C13 | H14 | 109.9° | 110.5° |
| C13 | C9 | H16 | 111.0° | 110.0° |
| C10 | C9 | N8 | 106.6° | 110.0° |
| C9 | C10 | H11 | 110.0° | 110.0° |
| C9 | C10 | H12 | 110.1° | 110.1° |
| C10 | C9 | H16 | 111.0° | 110.1° |
| C9 | N8 | C7 | 114.0° | 120.0° |
| N8 | C9 | H16 | 112.0° | 110.1° |
| C9 | N8 | H19 | 108.3° | 120.0° |
| N8 | C7 | N20 | 122.6° | 119.5° |
| N8 | C7 | C6 | 115.2° | 119.5° |
| C7 | N8 | H19 | 108.3° | 120.0° |
| C7 | N20 | C21 | 116.8° | 121.6° |
| N20 | C7 | C6 | 122.2° | 121.0° |
| N20 | C21 | C4 | 123.9° | 120.5° |
| N20 | C21 | H8 | 118.0° | 119.7° |
| C7 | C6 | C5 | 120.4° | 119.4° |
| C7 | C6 | H7 | 119.8° | 120.3° |
| C21 | C4 | C5 | 119.0° | 119.0° |
| C21 | C4 | C2 | 121.3° | 120.5° |
| C4 | C21 | H8 | 118.0° | 119.8° |
| C6 | C5 | C4 | 117.6° | 118.5° |
| C6 | C5 | H4 | 121.2° | 120.7° |
| C5 | C6 | H7 | 119.8° | 120.3° |
| C5 | C4 | C2 | 119.6° | 120.5° |
| C4 | C5 | H4 | 121.2° | 120.8° |
| C4 | C2 | O3 | 121.0° | 120.0° |
| C4 | C2 | N1 | 113.5° | 120.0° |
| O3 | C2 | N1 | 125.5° | 120.0° |
| C2 | N1 | H17 | 120.0° | 120.0° |
| C2 | N1 | H18 | 120.0° | 119.9° |
| H9 | C11 | H10 | 109.5° | 110.4° |
| H11 | C10 | H12 | 109.5° | 110.0° |
| H13 | C13 | H14 | 109.4° | 110.4° |
| H17 | N1 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C14 | H6 | 180.0° | 179.3° |
| C19 | C18 | C17 | H3 | 180.0° | 180.0° |
| C18 | C19 | C14 | C12 | 179.8° | 180.0° |
| C18 | C19 | C14 | C15 | 0.0° | 1.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H1 | 180.0° | 179.8° |
| C14 | C19 | C18 | C17 | 0.1° | 0.7° |
| C19 | C14 | C12 | C15 | 179.8° | 179.0° |
| C19 | C14 | C12 | C11 | 153.2° | 121.5° |
| C19 | C14 | C12 | C13 | 91.2° | 125.2° |
| C19 | C14 | C15 | C16 | 0.1° | 0.7° |
| C14 | C19 | C18 | H3 | 179.9° | 179.3° |
| C19 | C14 | C15 | H5 | 179.8° | 179.4° |
| C19 | C14 | C12 | H15 | 30.9° | 1.7° |
| C18 | C17 | C16 | H1 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 0.2° | 0.3° |
| C18 | C17 | C16 | H2 | 179.8° | 179.7° |
| C17 | C18 | C19 | H6 | 179.9° | 180.0° |
| C14 | C12 | C11 | C13 | 115.6° | 118.3° |
| C14 | C12 | C11 | H15 | 122.5° | 123.2° |
| C14 | C12 | C13 | H15 | 122.3° | 123.3° |
| C14 | C12 | C11 | C10 | 127.6° | 156.3° |
| C12 | C14 | C15 | C16 | 179.6° | 179.7° |
| C14 | C12 | C13 | C9 | 113.9° | 156.2° |
| C12 | C14 | C15 | H5 | 0.4° | 0.4° |
| C12 | C14 | C19 | H6 | 0.2° | 0.7° |
| C14 | C12 | C11 | H9 | 112.8° | 37.6° |
| C14 | C12 | C11 | H10 | 8.0° | 85.0° |
| C14 | C12 | C13 | H13 | 5.8° | 37.5° |
| C14 | C12 | C13 | H14 | 126.3° | 85.0° |
| C11 | C12 | C13 | H15 | 121.9° | 118.3° |
| C11 | C12 | C14 | C15 | 27.0° | 59.5° |
| C12 | C11 | C10 | H9 | 119.6° | 118.7° |
| C12 | C11 | C10 | H10 | 119.6° | 118.8° |
| C11 | C12 | C13 | C9 | 1.8° | 37.9° |
| C12 | C11 | C10 | C9 | 21.3° | 23.6° |
| C12 | C11 | H9 | H10 | 121.3° | 122.6° |
| C12 | C11 | C10 | H11 | 98.3° | 95.7° |
| C12 | C11 | C10 | H12 | 141.0° | 142.9° |
| C11 | C12 | C13 | H13 | 121.6° | 80.8° |
| C11 | C12 | C13 | H14 | 118.0° | 156.7° |
| C13 | C12 | C14 | C15 | 88.6° | 53.8° |
| C13 | C12 | C11 | C10 | 12.0° | 37.9° |
| C12 | C13 | C9 | H13 | 119.8° | 118.7° |
| C12 | C13 | C9 | H14 | 119.8° | 118.8° |
| C12 | C13 | C9 | C10 | 14.8° | 23.6° |
| C12 | C13 | C9 | N8 | 100.0° | 142.9° |
| C13 | C12 | C11 | H9 | 131.5° | 80.8° |
| C13 | C12 | C11 | H10 | 107.6° | 156.7° |
| C12 | C13 | H13 | H14 | 120.7° | 122.7° |
| C12 | C13 | C9 | H16 | 135.4° | 95.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C14 | C15 | C16 | H2 | 179.7° | 179.9° |
| C15 | C14 | C19 | H6 | 180.0° | 179.7° |
| C15 | C14 | C12 | H15 | 149.4° | 177.3° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C17 | C16 | C15 | H5 | 179.8° | 180.0° |
| C11 | C10 | C9 | C13 | 22.3° | 0.0° |
| C11 | C10 | C9 | H11 | 119.6° | 119.3° |
| C11 | C10 | C9 | H12 | 119.6° | 119.3° |
| C11 | C10 | C9 | N8 | 95.0° | 119.3° |
| C10 | C11 | H9 | H10 | 121.2° | 122.6° |
| C11 | C10 | H11 | H12 | 121.1° | 121.4° |
| C10 | C11 | C12 | H15 | 109.9° | 80.5° |
| C11 | C10 | C9 | H16 | 142.7° | 119.3° |
| C15 | C16 | C17 | H1 | 179.8° | 180.0° |
| C13 | C9 | C10 | N8 | 117.3° | 119.3° |
| C13 | C9 | C10 | H16 | 120.5° | 119.3° |
| C13 | C9 | N8 | H16 | 124.0° | 121.4° |
| C13 | C9 | N8 | C7 | 66.0° | 156.4° |
| C13 | C9 | C10 | H11 | 97.4° | 119.3° |
| C13 | C9 | C10 | H12 | 141.9° | 119.3° |
| C9 | C13 | H13 | H14 | 120.7° | 122.5° |
| C9 | C13 | C12 | H15 | 123.8° | 80.4° |
| C13 | C9 | N8 | H19 | 173.3° | 23.6° |
| C10 | C9 | N8 | H16 | 121.6° | 121.4° |
| C10 | C9 | N8 | C7 | 179.6° | 86.5° |
| C9 | C10 | C11 | H9 | 140.9° | 95.1° |
| C9 | C10 | C11 | H10 | 98.3° | 142.4° |
| C9 | C10 | H11 | H12 | 121.1° | 121.4° |
| C10 | C9 | C13 | H13 | 134.6° | 95.1° |
| C10 | C9 | C13 | H14 | 104.9° | 142.4° |
| C10 | C9 | N8 | H19 | 59.0° | 93.5° |
| C9 | N8 | C7 | H19 | 120.7° | 180.0° |
| C9 | N8 | C7 | N20 | 6.2° | 180.0° |
| C9 | N8 | C7 | C6 | 173.9° | 0.0° |
| N8 | C9 | C10 | H11 | 145.3° | 121.4° |
| N8 | C9 | C10 | H12 | 24.6° | 0.0° |
| N8 | C9 | C13 | H13 | 19.8° | 24.1° |
| N8 | C9 | C13 | H14 | 140.2° | 98.3° |
| N8 | C7 | N20 | C6 | 179.9° | 180.0° |
| N8 | C7 | N20 | C21 | 179.9° | 179.7° |
| N8 | C7 | C6 | C5 | 180.0° | 180.0° |
| N8 | C7 | C6 | H7 | 0.0° | 0.0° |
| C7 | N8 | C9 | H16 | 58.0° | 35.0° |
| C7 | N20 | C21 | C4 | 0.0° | 0.3° |
| N20 | C7 | C6 | C5 | 0.1° | 0.0° |
| N20 | C7 | C6 | H7 | 179.9° | 180.0° |
| C7 | N20 | C21 | H8 | 180.0° | 179.8° |
| N20 | C7 | N8 | H19 | 114.5° | 0.0° |
| C21 | N20 | C7 | C6 | 0.1° | 0.3° |
| N20 | C21 | C4 | H8 | 180.0° | 180.0° |
| N20 | C21 | C4 | C5 | 0.1° | 0.0° |
| N20 | C21 | C4 | C2 | 179.7° | 180.0° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.3° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | N8 | H19 | 65.4° | 180.0° |
| C21 | C4 | C5 | C6 | 0.1° | 0.3° |
| C21 | C4 | C5 | C2 | 179.8° | 180.0° |
| C21 | C4 | C2 | O3 | 15.3° | 180.0° |
| C21 | C4 | C2 | N1 | 164.3° | 0.0° |
| C21 | C4 | C5 | H4 | 179.9° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C6 | C5 | C4 | C2 | 179.7° | 179.7° |
| C5 | C4 | C2 | O3 | 164.9° | 0.0° |
| C5 | C4 | C2 | N1 | 15.5° | 180.0° |
| C4 | C5 | C6 | H7 | 180.0° | 179.7° |
| C5 | C4 | C21 | H8 | 179.9° | 180.0° |
| C4 | C2 | O3 | N1 | 179.5° | 179.9° |
| C2 | C4 | C5 | H4 | 0.3° | 0.0° |
| C2 | C4 | C21 | H8 | 0.3° | 0.0° |
| C4 | C2 | N1 | H17 | 179.6° | 0.1° |
| C4 | C2 | N1 | H18 | 0.4° | 180.0° |
| O3 | C2 | N1 | H17 | 0.0° | 180.0° |
| O3 | C2 | N1 | H18 | 180.0° | 0.0° |
| C2 | N1 | H17 | H18 | 180.0° | 179.9° |
| H1 | C17 | C16 | H2 | 0.2° | 0.1° |
| H1 | C17 | C18 | H3 | 0.0° | 0.3° |
| H2 | C16 | C15 | H5 | 0.3° | 0.0° |
| H3 | C18 | C19 | H6 | 0.1° | 0.0° |
| H4 | C5 | C6 | H7 | 0.0° | 0.0° |
| H9 | C11 | C10 | H11 | 21.3° | 145.6° |
| H9 | C11 | C10 | H12 | 99.4° | 24.2° |
| H9 | C11 | C12 | H15 | 9.7° | 160.8° |
| H10 | C11 | C10 | H11 | 142.1° | 23.1° |
| H10 | C11 | C10 | H12 | 21.4° | 98.3° |
| H10 | C11 | C12 | H15 | 130.5° | 38.2° |
| H11 | C10 | C9 | H16 | 23.1° | 0.0° |
| H12 | C10 | C9 | H16 | 97.6° | 121.4° |
| H13 | C13 | C12 | H15 | 116.4° | 160.9° |
| H13 | C13 | C9 | H16 | 104.9° | 145.6° |
| H14 | C13 | C12 | H15 | 4.0° | 38.3° |
| H14 | C13 | C9 | H16 | 15.6° | 23.2° |
| H16 | C9 | N8 | H19 | 62.7° | 145.0° |
