55G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.22Å | 1.28Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C1 | sing | 1.40Å | 1.43Å | |
| C14 | C13 | doub | 1.38Å | 1.41Å | |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | N1 | sing | 1.34Å | 1.35Å | |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C13 | sing | 1.48Å | 1.52Å | |
| C13 | C3 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.39Å | 1.33Å | |
| C3 | C2 | sing | 1.42Å | 1.51Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.47Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.51Å | |
| C4 | N2 | sing | 1.36Å | 1.40Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.68Å | Aromatic |
| C6 | N4 | sing | 1.31Å | 1.37Å | Aromatic |
| N4 | C7 | doub | 1.30Å | 1.33Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.71Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| C12 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C14 | 123.6° | 119.0° |
| O | C1 | N1 | 115.8° | 119.0° |
| C19 | C18 | C17 | 117.5° | 120.2° |
| C18 | C19 | C20 | 122.2° | 120.2° |
| C18 | C19 | H3 | 118.9° | 119.9° |
| C19 | C18 | H4 | 121.3° | 119.9° |
| C18 | C17 | C16 | 121.3° | 120.1° |
| C17 | C18 | H4 | 121.2° | 119.9° |
| C18 | C17 | H5 | 119.4° | 119.9° |
| C19 | C20 | C15 | 120.3° | 119.8° |
| C19 | C20 | H2 | 119.8° | 120.1° |
| C20 | C19 | H3 | 118.9° | 119.9° |
| C1 | C14 | C13 | 123.3° | 120.1° |
| C14 | C1 | N1 | 120.6° | 122.0° |
| C1 | C14 | H1 | 118.4° | 119.9° |
| C14 | C13 | C15 | 120.3° | 120.8° |
| C14 | C13 | C3 | 115.1° | 118.3° |
| C13 | C14 | H1 | 118.3° | 120.0° |
| C17 | C16 | C15 | 121.0° | 119.9° |
| C16 | C17 | H5 | 119.3° | 120.0° |
| C17 | C16 | H6 | 119.5° | 120.0° |
| C20 | C15 | C16 | 117.7° | 119.7° |
| C20 | C15 | C13 | 118.6° | 120.1° |
| C15 | C20 | H2 | 119.9° | 120.1° |
| C1 | N1 | C2 | 122.5° | 121.4° |
| C1 | N1 | H8 | 118.7° | 119.3° |
| C16 | C15 | C13 | 123.7° | 120.2° |
| C15 | C16 | H6 | 119.5° | 120.1° |
| C15 | C13 | C3 | 124.5° | 120.9° |
| C13 | C3 | C2 | 117.8° | 119.0° |
| C13 | C3 | C4 | 142.4° | 133.7° |
| N1 | C2 | C3 | 120.6° | 119.3° |
| N1 | C2 | N3 | 129.0° | 132.7° |
| C2 | N1 | H8 | 118.8° | 119.3° |
| C2 | C3 | C4 | 99.8° | 107.3° |
| C3 | C2 | N3 | 110.3° | 108.0° |
| C3 | C4 | C5 | 121.6° | 126.6° |
| C3 | C4 | N2 | 114.9° | 106.8° |
| C2 | N3 | N2 | 110.9° | 109.4° |
| C5 | C4 | N2 | 123.5° | 126.6° |
| C4 | C5 | C6 | 129.4° | 126.0° |
| C4 | C5 | S | 121.1° | 126.0° |
| C4 | N2 | N3 | 104.1° | 108.5° |
| C4 | N2 | H7 | 127.9° | 125.8° |
| N3 | N2 | H7 | 128.0° | 125.7° |
| C6 | C5 | S | 109.5° | 108.0° |
| C5 | C6 | N4 | 112.8° | 115.2° |
| C5 | C6 | H9 | 123.6° | 122.4° |
| C5 | S | C7 | 92.7° | 89.9° |
| C6 | N4 | C7 | 114.1° | 117.4° |
| N4 | C6 | H9 | 123.6° | 122.4° |
| N4 | C7 | S | 110.8° | 109.5° |
| N4 | C7 | C8 | 124.9° | 125.3° |
| S | C7 | C8 | 124.4° | 125.2° |
| C7 | C8 | C12 | 117.2° | 120.6° |
| C7 | C8 | C9 | 121.5° | 120.6° |
| C8 | C12 | C11 | 117.7° | 118.3° |
| C12 | C8 | C9 | 121.3° | 118.8° |
| C8 | C12 | H10 | 121.1° | 120.8° |
| C12 | C11 | C10 | 117.2° | 119.3° |
| C11 | C12 | H10 | 121.2° | 120.9° |
| C12 | C11 | H11 | 121.4° | 120.4° |
| C8 | C9 | N5 | 121.0° | 120.6° |
| C8 | C9 | H13 | 119.5° | 119.7° |
| C11 | C10 | N5 | 121.9° | 121.1° |
| C10 | C11 | H11 | 121.4° | 120.3° |
| C11 | C10 | H12 | 119.0° | 119.4° |
| C9 | N5 | C10 | 120.6° | 121.9° |
| N5 | C9 | H13 | 119.5° | 119.7° |
| N5 | C10 | H12 | 119.0° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C14 | N1 | 177.3° | 179.7° |
| O | C1 | C14 | C13 | 176.8° | 180.0° |
| O | C1 | N1 | C2 | 178.4° | 179.7° |
| O | C1 | C14 | H1 | 3.2° | 0.1° |
| O | C1 | N1 | H8 | 1.6° | 0.1° |
| C19 | C18 | C17 | H4 | 180.0° | 179.9° |
| C18 | C19 | C20 | H3 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C18 | C19 | C20 | C15 | 0.7° | 0.0° |
| C18 | C19 | C20 | H2 | 179.3° | 180.0° |
| C19 | C18 | C17 | H5 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C16 | H5 | 180.0° | 179.6° |
| C18 | C17 | C16 | C15 | 0.1° | 0.6° |
| C17 | C18 | C19 | H3 | 179.5° | 179.9° |
| C18 | C17 | C16 | H6 | 179.9° | 179.9° |
| C19 | C20 | C15 | H2 | 180.0° | 179.9° |
| C19 | C20 | C15 | C16 | 0.4° | 0.2° |
| C19 | C20 | C15 | C13 | 178.6° | 180.0° |
| C20 | C19 | C18 | H4 | 179.4° | 179.9° |
| C1 | C14 | C13 | H1 | 180.0° | 179.9° |
| C1 | C14 | C13 | C15 | 178.3° | 180.0° |
| C1 | C14 | C13 | C3 | 0.1° | 0.1° |
| C14 | C1 | N1 | C2 | 0.9° | 0.6° |
| C14 | C1 | N1 | H8 | 179.1° | 179.7° |
| C14 | C13 | C15 | C20 | 50.5° | 112.7° |
| C13 | C14 | C1 | N1 | 0.5° | 0.4° |
| C14 | C13 | C15 | C16 | 130.5° | 67.1° |
| C14 | C13 | C15 | C3 | 178.1° | 179.9° |
| C14 | C13 | C3 | C2 | 1.8° | 0.1° |
| C14 | C13 | C3 | C4 | 178.8° | 180.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.5° |
| C17 | C16 | C15 | H6 | 180.0° | 179.5° |
| C17 | C16 | C15 | C13 | 178.9° | 179.7° |
| C16 | C17 | C18 | H4 | 179.8° | 179.7° |
| C20 | C15 | C16 | C13 | 179.0° | 179.8° |
| C20 | C15 | C13 | C3 | 127.6° | 67.4° |
| C15 | C20 | C19 | H3 | 179.3° | 180.0° |
| C20 | C15 | C16 | H6 | 179.9° | 180.0° |
| C1 | N1 | C2 | H8 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 2.8° | 0.6° |
| C1 | N1 | C2 | N3 | 177.6° | 179.8° |
| N1 | C1 | C14 | H1 | 179.5° | 179.7° |
| C16 | C15 | C13 | C3 | 51.4° | 112.8° |
| C16 | C15 | C20 | H2 | 179.5° | 179.7° |
| C15 | C16 | C17 | H5 | 179.9° | 179.8° |
| C15 | C13 | C3 | C2 | 180.0° | 180.0° |
| C15 | C13 | C3 | C4 | 3.0° | 0.1° |
| C15 | C13 | C14 | H1 | 1.6° | 0.1° |
| C13 | C15 | C20 | H2 | 1.5° | 0.0° |
| C13 | C15 | C16 | H6 | 1.1° | 0.3° |
| C13 | C3 | C2 | N1 | 3.3° | 0.3° |
| C13 | C3 | C2 | C4 | 178.1° | 179.9° |
| C13 | C3 | C2 | N3 | 178.9° | 179.9° |
| C13 | C3 | C4 | C5 | 1.3° | 0.0° |
| C13 | C3 | C4 | N2 | 179.6° | 179.9° |
| C3 | C13 | C14 | H1 | 179.9° | 180.0° |
| N1 | C2 | C3 | N3 | 175.7° | 179.7° |
| N1 | C2 | C3 | C4 | 178.6° | 179.8° |
| N1 | C2 | N3 | N2 | 177.1° | 179.7° |
| C2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C2 | C3 | C4 | N2 | 3.1° | 0.0° |
| C3 | C2 | N3 | N2 | 2.0° | 0.0° |
| C3 | C2 | N1 | H8 | 177.2° | 179.8° |
| C4 | C3 | C2 | N3 | 3.0° | 0.0° |
| C3 | C4 | C5 | N2 | 178.1° | 180.0° |
| C3 | C4 | N2 | N3 | 2.2° | 0.0° |
| C3 | C4 | C5 | C6 | 49.1° | 49.5° |
| C3 | C4 | C5 | S | 131.6° | 130.2° |
| C3 | C4 | N2 | H7 | 177.8° | 180.0° |
| C2 | N3 | N2 | C4 | 0.0° | 0.0° |
| C2 | N3 | N2 | H7 | 180.0° | 180.0° |
| N3 | C2 | N1 | H8 | 2.5° | 0.1° |
| C5 | C4 | N2 | N3 | 179.6° | 180.0° |
| C4 | C5 | C6 | S | 179.4° | 179.7° |
| C4 | C5 | C6 | N4 | 177.6° | 179.8° |
| C4 | C5 | S | C7 | 177.9° | 180.0° |
| C5 | C4 | N2 | H7 | 0.4° | 0.0° |
| C4 | C5 | C6 | H9 | 2.4° | 0.0° |
| C4 | N2 | N3 | H7 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 129.0° | 130.5° |
| N2 | C4 | C5 | S | 50.3° | 49.8° |
| C5 | C6 | N4 | H9 | 180.0° | 179.8° |
| C5 | C6 | N4 | C7 | 1.9° | 0.6° |
| C6 | C5 | S | C7 | 2.6° | 0.2° |
| S | C5 | C6 | N4 | 3.0° | 0.5° |
| C5 | S | C7 | N4 | 1.7° | 0.0° |
| C5 | S | C7 | C8 | 177.3° | 180.0° |
| S | C5 | C6 | H9 | 177.0° | 179.7° |
| C6 | N4 | C7 | S | 0.2° | 0.3° |
| C6 | N4 | C7 | C8 | 178.8° | 179.7° |
| N4 | C7 | S | C8 | 179.0° | 179.9° |
| N4 | C7 | C8 | C12 | 1.9° | 5.3° |
| N4 | C7 | C8 | C9 | 179.4° | 174.9° |
| C7 | N4 | C6 | H9 | 178.1° | 179.6° |
| S | C7 | C8 | C12 | 177.0° | 174.6° |
| S | C7 | C8 | C9 | 1.8° | 5.2° |
| C7 | C8 | C12 | C9 | 178.7° | 179.8° |
| C7 | C8 | C12 | C11 | 179.6° | 180.0° |
| C7 | C8 | C9 | N5 | 175.8° | 179.7° |
| C7 | C8 | C12 | H10 | 0.3° | 0.1° |
| C7 | C8 | C9 | H13 | 4.2° | 0.1° |
| C8 | C12 | C11 | H10 | 180.0° | 179.9° |
| C8 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C8 | C9 | N5 | 5.5° | 0.5° |
| C8 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C8 | C9 | H13 | 174.5° | 179.7° |
| C11 | C12 | C8 | C9 | 1.6° | 0.2° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | N5 | 1.6° | 0.0° |
| C12 | C11 | C10 | H12 | 178.4° | 180.0° |
| C8 | C9 | N5 | H13 | 180.0° | 179.7° |
| C8 | C9 | N5 | C10 | 7.4° | 0.6° |
| C9 | C8 | C12 | H10 | 178.4° | 179.7° |
| C11 | C10 | N5 | C9 | 5.5° | 0.4° |
| C11 | C10 | N5 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 179.7° | 180.0° |
| C9 | N5 | C10 | H12 | 174.5° | 179.7° |
| N5 | C10 | C11 | H11 | 178.4° | 179.9° |
| C10 | N5 | C9 | H13 | 172.6° | 179.6° |
| H2 | C20 | C19 | H3 | 0.7° | 0.1° |
| H3 | C19 | C18 | H4 | 0.5° | 0.0° |
| H4 | C18 | C17 | H5 | 0.2° | 0.1° |
| H5 | C17 | C16 | H6 | 0.1° | 0.3° |
| H10 | C12 | C11 | H11 | 0.3° | 0.1° |
| H11 | C11 | C10 | H12 | 1.6° | 0.0° |
