G9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.46Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C11 | sing | 1.36Å | 1.35Å | Aromatic |
| C12 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.48Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | O4 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C21 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.38Å | |
| C4 | O2 | sing | 1.36Å | 1.38Å | |
| O3 | C6 | sing | 1.36Å | 1.37Å | |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | doub | 1.32Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N2 | C15 | 109.1° | 110.2° |
| N2 | C14 | C13 | 110.3° | 109.7° |
| N2 | C14 | H5 | 124.9° | 125.1° |
| C14 | N2 | H15 | 125.4° | 124.9° |
| N2 | C15 | C20 | 130.5° | 133.2° |
| N2 | C15 | C16 | 107.6° | 107.4° |
| C15 | N2 | H15 | 125.5° | 124.9° |
| C15 | C20 | C19 | 117.3° | 120.0° |
| C20 | C15 | C16 | 121.8° | 119.4° |
| C15 | C20 | H9 | 121.4° | 120.0° |
| C20 | C19 | C18 | 121.8° | 120.6° |
| C20 | C19 | H8 | 119.1° | 119.7° |
| C19 | C20 | H9 | 121.4° | 120.0° |
| C14 | C13 | C16 | 105.9° | 106.6° |
| C14 | C13 | C12 | 126.2° | 126.7° |
| C13 | C14 | H5 | 124.9° | 125.2° |
| C15 | C16 | C13 | 107.1° | 106.0° |
| C15 | C16 | C17 | 119.5° | 120.0° |
| C19 | C18 | C17 | 121.0° | 120.4° |
| C19 | C18 | H7 | 119.5° | 119.8° |
| C18 | C19 | H8 | 119.1° | 119.7° |
| C16 | C13 | C12 | 127.9° | 126.7° |
| C13 | C16 | C17 | 133.4° | 134.0° |
| C13 | C12 | N1 | 122.2° | 125.6° |
| C13 | C12 | N3 | 127.0° | 125.7° |
| C16 | C17 | C18 | 118.5° | 119.7° |
| C16 | C17 | H6 | 120.7° | 120.1° |
| C18 | C17 | H6 | 120.7° | 120.2° |
| C17 | C18 | H7 | 119.5° | 119.9° |
| C12 | N1 | C11 | 106.7° | 107.5° |
| N1 | C12 | N3 | 110.8° | 108.7° |
| C12 | N1 | H14 | 126.7° | 126.3° |
| N1 | C11 | C10 | 108.0° | 107.0° |
| N1 | C11 | H4 | 126.0° | 126.5° |
| C11 | N1 | H14 | 126.7° | 126.2° |
| C12 | N3 | C10 | 105.4° | 108.9° |
| C11 | C10 | N3 | 109.1° | 107.9° |
| C11 | C10 | C9 | 127.7° | 126.1° |
| C10 | C11 | H4 | 126.0° | 126.6° |
| N3 | C10 | C9 | 123.2° | 126.1° |
| C10 | C9 | O4 | 119.4° | 120.0° |
| C10 | C9 | C8 | 121.1° | 120.0° |
| C1 | O1 | C2 | 117.3° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O4 | C9 | C8 | 119.4° | 120.0° |
| C9 | C8 | C21 | 122.0° | 120.1° |
| C9 | C8 | C7 | 118.1° | 120.1° |
| C8 | C21 | C2 | 120.1° | 120.0° |
| C21 | C8 | C7 | 119.8° | 119.9° |
| C8 | C21 | H10 | 119.9° | 120.0° |
| C21 | C2 | O1 | 124.5° | 120.0° |
| C21 | C2 | C3 | 119.5° | 119.9° |
| C2 | C21 | H10 | 119.9° | 120.1° |
| O1 | C2 | C3 | 116.0° | 120.1° |
| C8 | C7 | C4 | 120.4° | 119.8° |
| C8 | C7 | H13 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.2° |
| C2 | C3 | O3 | 118.9° | 120.5° |
| C7 | C4 | C3 | 119.9° | 120.2° |
| C7 | C4 | O2 | 118.5° | 120.6° |
| C4 | C7 | H13 | 119.8° | 120.1° |
| C4 | C3 | O3 | 120.9° | 119.3° |
| C3 | C4 | O2 | 121.6° | 119.3° |
| C3 | O3 | C6 | 117.5° | 117.8° |
| C4 | O2 | C5 | 117.6° | 117.9° |
| O3 | C6 | C5 | 121.4° | 121.3° |
| O3 | C6 | H12 | 119.3° | 119.3° |
| O2 | C5 | C6 | 120.7° | 121.1° |
| O2 | C5 | H11 | 119.7° | 119.5° |
| C6 | C5 | H11 | 119.6° | 119.4° |
| C5 | C6 | H12 | 119.3° | 119.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N2 | C15 | H15 | 180.0° | 179.7° |
| C14 | N2 | C15 | C20 | 179.6° | 179.9° |
| N2 | C14 | C13 | H5 | 180.0° | 180.0° |
| C14 | N2 | C15 | C16 | 0.3° | 0.5° |
| N2 | C14 | C13 | C16 | 0.8° | 0.0° |
| N2 | C14 | C13 | C12 | 179.6° | 179.7° |
| N2 | C15 | C20 | C16 | 179.8° | 179.3° |
| N2 | C15 | C20 | C19 | 179.3° | 179.4° |
| C15 | N2 | C14 | C13 | 0.7° | 0.3° |
| N2 | C15 | C16 | C13 | 0.3° | 0.4° |
| N2 | C15 | C16 | C17 | 179.9° | 179.6° |
| C15 | N2 | C14 | H5 | 179.3° | 179.7° |
| N2 | C15 | C20 | H9 | 0.7° | 0.7° |
| C15 | C20 | C19 | H9 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.7° | 0.1° |
| C20 | C15 | C16 | C13 | 179.9° | 179.9° |
| C20 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C20 | C19 | H8 | 179.4° | 180.0° |
| C20 | C15 | N2 | H15 | 0.4° | 0.4° |
| C19 | C20 | C15 | C16 | 0.5° | 0.1° |
| C20 | C19 | C18 | H8 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H7 | 179.9° | 180.0° |
| C14 | C13 | C16 | C15 | 0.7° | 0.3° |
| C14 | C13 | C16 | C12 | 178.8° | 179.7° |
| C14 | C13 | C16 | C17 | 179.7° | 179.7° |
| C14 | C13 | C12 | N1 | 6.7° | 0.8° |
| C14 | C13 | C12 | N3 | 173.6° | 179.7° |
| C13 | C14 | N2 | H15 | 179.3° | 180.0° |
| C15 | C16 | C13 | C17 | 179.6° | 180.0° |
| C15 | C16 | C13 | C12 | 179.4° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | H6 | 179.3° | 179.9° |
| C16 | C15 | C20 | H9 | 179.5° | 180.0° |
| C16 | C15 | N2 | H15 | 179.8° | 179.8° |
| C19 | C18 | C17 | C16 | 0.6° | 0.1° |
| C19 | C18 | C17 | H7 | 180.0° | 179.9° |
| C19 | C18 | C17 | H6 | 179.4° | 180.0° |
| C18 | C19 | C20 | H9 | 179.3° | 180.0° |
| C13 | C16 | C17 | C18 | 179.7° | 180.0° |
| C16 | C13 | C12 | N1 | 171.8° | 179.5° |
| C16 | C13 | C12 | N3 | 7.9° | 0.0° |
| C16 | C13 | C14 | H5 | 179.1° | 180.0° |
| C13 | C16 | C17 | H6 | 0.3° | 0.1° |
| C12 | C13 | C16 | C17 | 0.9° | 0.0° |
| C13 | C12 | N1 | N3 | 179.7° | 179.5° |
| C13 | C12 | N1 | C11 | 179.3° | 179.8° |
| C13 | C12 | N3 | C10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H5 | 0.4° | 0.3° |
| C13 | C12 | N1 | H14 | 0.7° | 0.6° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | H7 | 179.4° | 180.0° |
| C17 | C18 | C19 | H8 | 179.9° | 180.0° |
| C12 | N1 | C11 | H14 | 180.0° | 179.6° |
| C12 | N1 | C11 | C10 | 1.0° | 0.1° |
| N1 | C12 | N3 | C10 | 0.2° | 0.5° |
| C12 | N1 | C11 | H4 | 179.0° | 179.9° |
| C11 | N1 | C12 | N3 | 0.5° | 0.3° |
| N1 | C11 | C10 | H4 | 180.0° | 179.9° |
| N1 | C11 | C10 | N3 | 1.2° | 0.2° |
| N1 | C11 | C10 | C9 | 179.4° | 180.0° |
| C12 | N3 | C10 | C11 | 0.9° | 0.4° |
| C12 | N3 | C10 | C9 | 179.2° | 179.8° |
| N3 | C12 | N1 | H14 | 179.5° | 179.9° |
| C11 | C10 | N3 | C9 | 178.3° | 179.8° |
| C11 | C10 | C9 | O4 | 21.3° | 5.1° |
| C11 | C10 | C9 | C8 | 157.6° | 174.8° |
| C10 | C11 | N1 | H14 | 179.0° | 179.7° |
| N3 | C10 | C9 | O4 | 156.6° | 175.2° |
| N3 | C10 | C9 | C8 | 24.4° | 4.9° |
| N3 | C10 | C11 | H4 | 178.8° | 179.7° |
| C10 | C9 | O4 | C8 | 179.0° | 179.9° |
| C10 | C9 | C8 | C21 | 22.2° | 174.0° |
| C10 | C9 | C8 | C7 | 160.7° | 6.1° |
| C9 | C10 | C11 | H4 | 0.6° | 0.1° |
| C1 | O1 | C2 | C21 | 3.0° | 0.3° |
| C1 | O1 | C2 | C3 | 177.0° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| O4 | C9 | C8 | C21 | 156.8° | 6.0° |
| O4 | C9 | C8 | C7 | 20.4° | 174.0° |
| C9 | C8 | C21 | C7 | 177.1° | 180.0° |
| C9 | C8 | C21 | C2 | 178.7° | 180.0° |
| C9 | C8 | C7 | C4 | 179.2° | 180.0° |
| C9 | C8 | C21 | H10 | 1.3° | 0.0° |
| C9 | C8 | C7 | H13 | 0.8° | 0.0° |
| C8 | C21 | C2 | H10 | 180.0° | 180.0° |
| C8 | C21 | C2 | O1 | 179.2° | 179.8° |
| C8 | C21 | C2 | C3 | 0.8° | 0.0° |
| C21 | C8 | C7 | C4 | 2.0° | 0.0° |
| C21 | C8 | C7 | H13 | 178.0° | 180.0° |
| C21 | C2 | O1 | C3 | 180.0° | 179.8° |
| C2 | C21 | C8 | C7 | 1.6° | 0.0° |
| C21 | C2 | C3 | C4 | 0.4° | 0.0° |
| C21 | C2 | C3 | O3 | 179.6° | 180.0° |
| O1 | C2 | C3 | C4 | 179.6° | 179.7° |
| O1 | C2 | C3 | O3 | 0.4° | 0.2° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C21 | H10 | 0.8° | 0.3° |
| C8 | C7 | C4 | H13 | 180.0° | 180.0° |
| C8 | C7 | C4 | C3 | 1.6° | 0.0° |
| C8 | C7 | C4 | O2 | 179.3° | 180.0° |
| C7 | C8 | C21 | H10 | 178.4° | 180.0° |
| C2 | C3 | C4 | C7 | 0.8° | 0.0° |
| C2 | C3 | C4 | O3 | 180.0° | 179.9° |
| C2 | C3 | C4 | O2 | 179.9° | 180.0° |
| C2 | C3 | O3 | C6 | 176.1° | 165.4° |
| C3 | C2 | C21 | H10 | 179.2° | 180.0° |
| C7 | C4 | C3 | O2 | 179.1° | 180.0° |
| C7 | C4 | C3 | O3 | 179.2° | 180.0° |
| C7 | C4 | O2 | C5 | 176.2° | 165.4° |
| C4 | C3 | O3 | C6 | 3.9° | 14.6° |
| C3 | C4 | O2 | C5 | 2.9° | 14.6° |
| C3 | C4 | C7 | H13 | 178.4° | 180.0° |
| O3 | C3 | C4 | O2 | 0.1° | 0.0° |
| C3 | O3 | C6 | C5 | 4.8° | 14.9° |
| C3 | O3 | C6 | H12 | 175.2° | 165.2° |
| C4 | O2 | C5 | C6 | 2.1° | 14.8° |
| C4 | O2 | C5 | H11 | 177.9° | 165.1° |
| O2 | C4 | C7 | H13 | 0.7° | 0.0° |
| O3 | C6 | C5 | O2 | 1.8° | 0.1° |
| O3 | C6 | C5 | H12 | 180.0° | 179.9° |
| O3 | C6 | C5 | H11 | 178.2° | 180.0° |
| O2 | C5 | C6 | H11 | 180.0° | 180.0° |
| O2 | C5 | C6 | H12 | 178.2° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H4 | C11 | N1 | H14 | 1.0° | 0.5° |
| H5 | C14 | N2 | H15 | 0.7° | 0.0° |
| H6 | C17 | C18 | H7 | 0.6° | 0.1° |
| H7 | C18 | C19 | H8 | 0.1° | 0.1° |
| H8 | C19 | C20 | H9 | 0.7° | 0.1° |
| H11 | C5 | C6 | H12 | 1.8° | 0.1° |
