9E4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C18 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| O2 | C17 | sing | 1.35Å | 1.37Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.37Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C10 | sing | 1.39Å | 1.41Å | |
| N5 | C11 | sing | 1.35Å | 1.38Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| N6 | C20 | sing | 1.47Å | 1.44Å | |
| N6 | C19 | sing | 1.35Å | 1.38Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.48Å | 1.48Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | O3 | doub | 1.22Å | 1.23Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 112.9° | 109.5° |
| C1 | C2 | C3 | 110.9° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.0° | 109.4° |
| C18 | O2 | C17 | 117.8° | 117.0° |
| O2 | C18 | H18 | 109.5° | 109.5° |
| O2 | C18 | H16 | 109.5° | 109.4° |
| O2 | C18 | H17 | 109.5° | 109.4° |
| N1 | C2 | C3 | 110.8° | 109.5° |
| C2 | N1 | C4 | 125.0° | 127.0° |
| C2 | N1 | C5 | 129.3° | 127.0° |
| N1 | C2 | H4 | 107.9° | 109.5° |
| C3 | C2 | H4 | 107.1° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| N1 | C4 | N2 | 110.1° | 107.6° |
| C4 | N1 | C5 | 105.7° | 105.9° |
| N1 | C4 | H8 | 125.0° | 126.2° |
| C4 | N2 | N3 | 107.4° | 109.9° |
| N2 | C4 | H8 | 124.9° | 126.2° |
| N1 | C5 | N3 | 107.8° | 106.9° |
| N1 | C5 | C6 | 128.4° | 126.5° |
| O2 | C17 | C16 | 123.2° | 120.0° |
| O2 | C17 | C12 | 118.0° | 120.0° |
| C17 | C16 | C15 | 121.4° | 120.2° |
| C16 | C17 | C12 | 118.8° | 120.0° |
| C17 | C16 | H15 | 119.3° | 119.9° |
| C16 | C15 | C14 | 119.9° | 120.3° |
| C15 | C16 | H15 | 119.3° | 119.9° |
| C16 | C15 | H14 | 120.1° | 119.9° |
| N2 | N3 | C5 | 108.9° | 109.6° |
| C17 | C12 | C11 | 125.1° | 120.1° |
| C17 | C12 | C13 | 119.3° | 119.8° |
| N3 | C5 | C6 | 123.8° | 126.5° |
| C5 | C6 | N4 | 116.4° | 119.7° |
| C5 | C6 | C7 | 120.9° | 119.7° |
| C15 | C14 | C13 | 119.3° | 120.0° |
| C15 | C14 | C19 | 122.3° | 120.0° |
| C14 | C15 | H14 | 120.0° | 119.9° |
| N4 | C6 | C7 | 122.6° | 120.6° |
| C6 | N4 | C10 | 119.0° | 121.5° |
| C6 | C7 | C8 | 117.9° | 119.2° |
| C6 | C7 | H9 | 121.0° | 120.4° |
| N4 | C10 | N5 | 114.6° | 119.6° |
| N4 | C10 | C9 | 121.6° | 120.7° |
| C11 | C12 | C13 | 115.5° | 120.1° |
| C12 | C11 | N5 | 116.2° | 120.0° |
| C12 | C11 | O1 | 118.1° | 120.0° |
| C12 | C13 | C14 | 121.3° | 119.7° |
| C12 | C13 | H13 | 119.4° | 120.2° |
| C10 | N5 | C11 | 127.3° | 120.1° |
| N5 | C10 | C9 | 123.8° | 119.7° |
| C10 | N5 | H12 | 116.4° | 119.9° |
| N5 | C11 | O1 | 125.7° | 120.0° |
| C11 | N5 | H12 | 116.3° | 120.0° |
| C7 | C8 | C9 | 120.1° | 118.6° |
| C8 | C7 | H9 | 121.1° | 120.4° |
| C7 | C8 | H10 | 120.0° | 120.7° |
| C10 | C9 | C8 | 118.8° | 119.4° |
| C10 | C9 | H11 | 120.6° | 120.3° |
| C20 | N6 | C19 | 122.0° | 120.0° |
| N6 | C20 | H22 | 109.5° | 109.5° |
| N6 | C20 | H21 | 109.4° | 109.4° |
| N6 | C20 | H20 | 109.5° | 109.5° |
| C20 | N6 | H19 | 119.0° | 120.0° |
| N6 | C19 | C14 | 115.9° | 120.0° |
| N6 | C19 | O3 | 125.0° | 120.0° |
| C19 | N6 | H19 | 119.0° | 120.0° |
| C13 | C14 | C19 | 118.4° | 120.0° |
| C14 | C13 | H13 | 119.4° | 120.1° |
| C14 | C19 | O3 | 119.1° | 120.0° |
| C8 | C9 | H11 | 120.6° | 120.4° |
| C9 | C8 | H10 | 120.0° | 120.7° |
| H22 | C20 | H21 | 109.5° | 109.4° |
| H22 | C20 | H20 | 109.5° | 109.5° |
| H21 | C20 | H20 | 109.5° | 109.5° |
| H18 | C18 | H16 | 109.5° | 109.5° |
| H18 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C3 | 125.0° | 120.1° |
| C1 | C2 | N1 | H4 | 118.1° | 120.0° |
| C1 | C2 | C3 | H4 | 116.4° | 120.0° |
| C1 | C2 | N1 | C4 | 42.0° | 65.6° |
| C1 | C2 | N1 | C5 | 138.2° | 114.4° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C18 | O2 | C17 | C16 | 3.9° | 0.0° |
| C18 | O2 | C17 | C12 | 175.5° | 179.7° |
| O2 | C18 | H18 | H16 | 120.0° | 120.0° |
| O2 | C18 | H18 | H17 | 120.0° | 120.0° |
| O2 | C18 | H16 | H17 | 120.0° | 120.0° |
| N1 | C2 | C3 | H4 | 117.5° | 120.0° |
| C2 | N1 | C4 | C5 | 179.8° | 180.0° |
| C2 | N1 | C4 | N2 | 177.8° | 180.0° |
| C2 | N1 | C5 | N3 | 177.5° | 180.0° |
| C2 | N1 | C5 | C6 | 3.6° | 0.1° |
| C2 | N1 | C4 | H8 | 2.2° | 0.1° |
| N1 | C2 | C1 | H2 | 180.0° | 60.1° |
| N1 | C2 | C1 | H1 | 60.0° | 180.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C3 | H6 | 53.9° | 180.0° |
| N1 | C2 | C3 | H5 | 173.9° | 60.0° |
| N1 | C2 | C3 | H7 | 66.1° | 59.9° |
| C3 | C2 | N1 | C4 | 83.0° | 54.5° |
| C3 | C2 | N1 | C5 | 96.8° | 125.5° |
| C3 | C2 | C1 | H2 | 55.1° | 60.0° |
| C3 | C2 | C1 | H1 | 175.1° | 59.9° |
| C3 | C2 | C1 | H3 | 64.9° | 179.9° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.1° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| N1 | C4 | N2 | H8 | 180.0° | 179.9° |
| N1 | C4 | N2 | N3 | 1.2° | 0.0° |
| C4 | N1 | C5 | N3 | 2.7° | 0.1° |
| C4 | N1 | C5 | C6 | 176.2° | 180.0° |
| C4 | N1 | C2 | H4 | 160.1° | 174.4° |
| N2 | C4 | N1 | C5 | 2.4° | 0.1° |
| C4 | N2 | N3 | C5 | 0.5° | 0.0° |
| N1 | C5 | N3 | N2 | 2.0° | 0.0° |
| N1 | C5 | N3 | C6 | 178.9° | 179.9° |
| N1 | C5 | C6 | N4 | 21.3° | 5.8° |
| N1 | C5 | C6 | C7 | 161.5° | 174.1° |
| C5 | N1 | C4 | H8 | 177.6° | 180.0° |
| C5 | N1 | C2 | H4 | 20.1° | 5.5° |
| O2 | C17 | C16 | C12 | 179.4° | 179.7° |
| O2 | C17 | C16 | C15 | 178.4° | 180.0° |
| O2 | C17 | C12 | C11 | 4.0° | 0.3° |
| O2 | C17 | C12 | C13 | 179.4° | 179.7° |
| C17 | O2 | C18 | H18 | 180.0° | 60.0° |
| C17 | O2 | C18 | H16 | 60.0° | 180.0° |
| C17 | O2 | C18 | H17 | 60.0° | 60.0° |
| O2 | C17 | C16 | H15 | 1.6° | 0.3° |
| C17 | C16 | C15 | H15 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.7° | 0.3° |
| C16 | C17 | C12 | C11 | 175.5° | 180.0° |
| C16 | C17 | C12 | C13 | 0.0° | 0.1° |
| C17 | C16 | C15 | H14 | 179.3° | 180.0° |
| C15 | C16 | C17 | C12 | 1.0° | 0.3° |
| C16 | C15 | C14 | H14 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | C19 | 179.4° | 180.0° |
| N2 | N3 | C5 | C6 | 176.9° | 179.9° |
| N3 | N2 | C4 | H8 | 178.8° | 179.9° |
| C17 | C12 | C11 | C13 | 175.6° | 180.0° |
| C17 | C12 | C11 | N5 | 24.8° | 179.9° |
| C17 | C12 | C11 | O1 | 154.4° | 0.0° |
| C17 | C12 | C13 | C14 | 1.3° | 0.3° |
| C17 | C12 | C13 | H13 | 178.7° | 180.0° |
| C12 | C17 | C16 | H15 | 179.0° | 180.0° |
| N3 | C5 | C6 | N4 | 157.4° | 174.1° |
| N3 | C5 | C6 | C7 | 19.8° | 6.0° |
| C5 | C6 | N4 | C7 | 177.1° | 179.9° |
| C5 | C6 | N4 | C10 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 177.5° | 180.0° |
| C5 | C6 | C7 | H9 | 2.5° | 0.2° |
| C15 | C14 | C13 | C12 | 1.6° | 0.3° |
| C15 | C14 | C19 | N6 | 31.9° | 0.1° |
| C15 | C14 | C13 | C19 | 180.0° | 179.9° |
| C15 | C14 | C19 | O3 | 149.6° | 180.0° |
| C15 | C14 | C13 | H13 | 178.4° | 180.0° |
| C14 | C15 | C16 | H15 | 179.3° | 180.0° |
| C6 | N4 | C10 | N5 | 175.5° | 179.7° |
| N4 | C6 | C7 | C8 | 0.5° | 0.1° |
| C6 | N4 | C10 | C9 | 3.1° | 0.2° |
| N4 | C6 | C7 | H9 | 179.5° | 179.7° |
| C7 | C6 | N4 | C10 | 2.6° | 0.1° |
| C6 | C7 | C8 | H9 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 1.1° | 0.2° |
| C6 | C7 | C8 | H10 | 178.9° | 179.8° |
| N4 | C10 | N5 | C9 | 178.6° | 180.0° |
| N4 | C10 | N5 | C11 | 171.2° | 5.7° |
| N4 | C10 | C9 | C8 | 1.5° | 0.5° |
| N4 | C10 | C9 | H11 | 178.5° | 180.0° |
| N4 | C10 | N5 | H12 | 8.8° | 174.3° |
| C12 | C11 | N5 | C10 | 175.1° | 174.3° |
| C12 | C11 | N5 | O1 | 179.1° | 179.9° |
| C11 | C12 | C13 | C14 | 174.6° | 179.7° |
| C11 | C12 | C13 | H13 | 5.4° | 0.0° |
| C12 | C11 | N5 | H12 | 4.9° | 5.7° |
| C13 | C12 | C11 | N5 | 159.6° | 0.0° |
| C13 | C12 | C11 | O1 | 21.2° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C19 | 178.4° | 179.8° |
| C10 | N5 | C11 | H12 | 180.0° | 179.9° |
| C10 | N5 | C11 | O1 | 4.0° | 5.8° |
| N5 | C10 | C9 | C8 | 176.9° | 179.5° |
| N5 | C10 | C9 | H11 | 3.0° | 0.0° |
| C11 | N5 | C10 | C9 | 7.3° | 174.3° |
| C7 | C8 | C9 | C10 | 0.6° | 0.4° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | H11 | 179.4° | 180.0° |
| C10 | C9 | C8 | H11 | 180.0° | 179.5° |
| C10 | C9 | C8 | H10 | 179.4° | 179.5° |
| C9 | C10 | N5 | H12 | 172.7° | 5.8° |
| O1 | C11 | N5 | H12 | 176.0° | 174.3° |
| C20 | N6 | C19 | H19 | 180.0° | 179.9° |
| C20 | N6 | C19 | C14 | 173.2° | 180.0° |
| C20 | N6 | C19 | O3 | 5.3° | 0.1° |
| N6 | C20 | H22 | H21 | 120.0° | 119.9° |
| N6 | C20 | H22 | H20 | 120.0° | 120.1° |
| N6 | C20 | H21 | H20 | 120.0° | 120.0° |
| N6 | C19 | C14 | C13 | 148.1° | 180.0° |
| N6 | C19 | C14 | O3 | 178.5° | 179.9° |
| C19 | N6 | C20 | H22 | 180.0° | 180.0° |
| C19 | N6 | C20 | H21 | 60.0° | 60.1° |
| C19 | N6 | C20 | H20 | 60.0° | 59.9° |
| C13 | C14 | C19 | O3 | 30.5° | 0.1° |
| C13 | C14 | C15 | H14 | 179.4° | 179.7° |
| C19 | C14 | C13 | H13 | 1.6° | 0.1° |
| C19 | C14 | C15 | H14 | 0.6° | 0.2° |
| C14 | C19 | N6 | H19 | 6.8° | 0.1° |
| C9 | C8 | C7 | H9 | 178.9° | 180.0° |
| O3 | C19 | N6 | H19 | 174.7° | 180.0° |
| H9 | C7 | C8 | H10 | 1.1° | 0.0° |
| H11 | C9 | C8 | H10 | 0.6° | 0.0° |
| H22 | C20 | H21 | H20 | 120.0° | 120.0° |
| H22 | C20 | N6 | H19 | 0.0° | 0.1° |
| H21 | C20 | N6 | H19 | 120.0° | 120.0° |
| H20 | C20 | N6 | H19 | 120.0° | 120.0° |
| H18 | C18 | H16 | H17 | 120.0° | 120.0° |
| H15 | C16 | C15 | H14 | 0.7° | 0.3° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 61.4° | 180.0° |
| H1 | C1 | C2 | H4 | 58.6° | 60.0° |
| H3 | C1 | C2 | H4 | 178.6° | 60.0° |
| H4 | C2 | C3 | H6 | 63.6° | 60.0° |
| H4 | C2 | C3 | H5 | 56.4° | 180.0° |
| H4 | C2 | C3 | H7 | 176.4° | 60.0° |
| H6 | C3 | H5 | H7 | 120.0° | 120.0° |
