9E1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N2 | sing | 1.29Å | 1.34Å | Aromatic |
| N3 | C5 | doub | 1.31Å | 1.37Å | Aromatic |
| C4 | N2 | doub | 1.31Å | 1.37Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.45Å | |
| C6 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C10 | sing | 1.39Å | 1.41Å | |
| N5 | C11 | sing | 1.35Å | 1.39Å | |
| C18 | O2 | sing | 1.43Å | 1.41Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | S1 | sing | 1.76Å | 1.66Å | |
| C17 | O2 | sing | 1.36Å | 1.35Å | |
| S1 | O3 | doub | 1.42Å | 1.41Å | |
| S1 | O4 | doub | 1.42Å | 1.42Å | |
| S1 | N6 | sing | 1.66Å | 1.63Å | |
| 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 | |
| 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 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N3 | C5 | 108.7° | 109.5° |
| N3 | N2 | C4 | 109.3° | 110.0° |
| N3 | C5 | C6 | 124.3° | 126.5° |
| N3 | C5 | N1 | 108.4° | 107.0° |
| N2 | C4 | N1 | 108.3° | 107.5° |
| N2 | C4 | H8 | 125.8° | 126.2° |
| C4 | N1 | C2 | 125.8° | 127.1° |
| C4 | N1 | C5 | 105.3° | 105.9° |
| N1 | C4 | H8 | 125.8° | 126.2° |
| C6 | C7 | C8 | 117.8° | 119.2° |
| C7 | C6 | C5 | 120.3° | 119.7° |
| C7 | C6 | N4 | 123.9° | 120.6° |
| C6 | C7 | H9 | 121.1° | 120.3° |
| C7 | C8 | C9 | 120.7° | 118.6° |
| C8 | C7 | H9 | 121.1° | 120.4° |
| C7 | C8 | H10 | 119.6° | 120.7° |
| C5 | C6 | N4 | 115.7° | 119.7° |
| C6 | C5 | N1 | 127.4° | 126.5° |
| C6 | N4 | C10 | 116.6° | 121.5° |
| C8 | C9 | C10 | 117.3° | 119.3° |
| C8 | C9 | H11 | 121.4° | 120.3° |
| C9 | C8 | H10 | 119.6° | 120.7° |
| C9 | C10 | N5 | 125.4° | 119.6° |
| C9 | C10 | N4 | 123.7° | 120.8° |
| C10 | C9 | H11 | 121.3° | 120.4° |
| C12 | C13 | C14 | 122.3° | 119.9° |
| C13 | C12 | C11 | 115.4° | 120.2° |
| C13 | C12 | C17 | 118.4° | 119.7° |
| C12 | C13 | H13 | 118.9° | 120.1° |
| C13 | C14 | C15 | 117.6° | 120.3° |
| C13 | C14 | S1 | 124.0° | 119.8° |
| C14 | C13 | H13 | 118.9° | 120.1° |
| C10 | N5 | C11 | 125.4° | 120.0° |
| N5 | C10 | N4 | 110.9° | 119.6° |
| C10 | N5 | H12 | 117.3° | 120.0° |
| N5 | C11 | O1 | 122.4° | 120.0° |
| N5 | C11 | C12 | 116.4° | 120.0° |
| C11 | N5 | H12 | 117.3° | 120.0° |
| C18 | O2 | C17 | 118.5° | 117.0° |
| O2 | C18 | H18 | 109.5° | 109.5° |
| O2 | C18 | H16 | 109.5° | 109.5° |
| O2 | C18 | H17 | 109.5° | 109.4° |
| C15 | C16 | C17 | 119.0° | 120.1° |
| C16 | C15 | C14 | 122.2° | 120.4° |
| C15 | C16 | H15 | 120.5° | 120.0° |
| C16 | C15 | H14 | 118.9° | 119.8° |
| C16 | C17 | C12 | 120.5° | 119.7° |
| C16 | C17 | O2 | 123.0° | 120.2° |
| C17 | C16 | H15 | 120.5° | 120.0° |
| C1 | C2 | C3 | 110.9° | 109.5° |
| C1 | C2 | N1 | 109.8° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.7° | 109.4° |
| C3 | C2 | N1 | 109.2° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | N1 | C5 | 128.8° | 127.0° |
| N1 | C2 | H4 | 109.5° | 109.5° |
| O1 | C11 | C12 | 121.1° | 120.0° |
| C11 | C12 | C17 | 126.1° | 120.2° |
| C12 | C17 | O2 | 116.5° | 120.2° |
| C15 | C14 | S1 | 118.4° | 119.8° |
| C14 | C15 | H14 | 118.9° | 119.8° |
| C14 | S1 | O3 | 109.2° | 106.4° |
| C14 | S1 | O4 | 107.0° | 106.4° |
| C14 | S1 | N6 | 104.1° | 107.2° |
| O3 | S1 | O4 | 119.0° | 123.1° |
| O3 | S1 | N6 | 107.2° | 106.4° |
| O4 | S1 | N6 | 109.3° | 106.4° |
| S1 | N6 | H20 | 109.5° | 120.0° |
| S1 | N6 | H19 | 109.5° | 120.0° |
| H18 | C18 | H16 | 109.5° | 109.4° |
| H18 | C18 | H17 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H20 | N6 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N2 | C4 | N1 | 0.2° | 0.0° |
| N2 | N3 | C5 | C6 | 178.7° | 180.0° |
| N2 | N3 | C5 | N1 | 0.2° | 0.0° |
| N3 | N2 | C4 | H8 | 179.8° | 180.0° |
| C5 | N3 | N2 | C4 | 0.0° | 0.1° |
| N3 | C5 | N1 | C4 | 0.3° | 0.0° |
| N3 | C5 | C6 | C7 | 22.3° | 6.0° |
| N3 | C5 | C6 | N1 | 178.7° | 179.9° |
| N3 | C5 | C6 | N4 | 156.3° | 174.0° |
| N3 | C5 | N1 | C2 | 176.8° | 180.0° |
| N2 | C4 | N1 | H8 | 180.0° | 180.0° |
| N2 | C4 | N1 | C2 | 176.9° | 180.0° |
| N2 | C4 | N1 | C5 | 0.3° | 0.0° |
| C4 | N1 | C5 | C6 | 178.5° | 180.0° |
| C4 | N1 | C2 | C1 | 35.5° | 65.6° |
| C4 | N1 | C2 | C3 | 86.3° | 54.4° |
| C4 | N1 | C2 | C5 | 176.5° | 180.0° |
| C4 | N1 | C2 | H4 | 154.8° | 174.4° |
| C6 | C7 | C8 | H9 | 180.0° | 179.7° |
| C7 | C6 | C5 | N4 | 178.5° | 180.0° |
| C6 | C7 | C8 | C9 | 1.4° | 0.1° |
| C7 | C6 | C5 | N1 | 159.1° | 174.1° |
| C7 | C6 | N4 | C10 | 0.5° | 0.1° |
| C6 | C7 | C8 | H10 | 178.6° | 180.0° |
| C8 | C7 | C6 | C5 | 177.3° | 180.0° |
| C8 | C7 | C6 | N4 | 1.1° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C6 | C5 | N1 | C2 | 4.4° | 0.1° |
| C5 | C6 | N4 | C10 | 179.0° | 180.0° |
| C5 | C6 | C7 | H9 | 2.7° | 0.3° |
| C6 | N4 | C10 | C9 | 2.0° | 0.1° |
| C6 | N4 | C10 | N5 | 179.5° | 180.0° |
| N4 | C6 | C5 | N1 | 22.4° | 5.9° |
| N4 | C6 | C7 | H9 | 178.9° | 179.8° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | N5 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 1.8° | 0.1° |
| C9 | C8 | C7 | H9 | 178.7° | 179.8° |
| C9 | C10 | N5 | N4 | 178.4° | 179.9° |
| C9 | C10 | N5 | C11 | 19.4° | 174.3° |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C9 | C10 | N5 | H12 | 160.6° | 5.6° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C13 | C12 | C11 | N5 | 152.8° | 0.0° |
| C13 | C12 | C17 | C16 | 2.6° | 0.0° |
| C13 | C12 | C11 | O1 | 24.2° | 180.0° |
| C13 | C12 | C11 | C17 | 178.1° | 180.0° |
| C12 | C13 | C14 | C15 | 1.7° | 0.0° |
| C12 | C13 | C14 | S1 | 175.7° | 180.0° |
| C13 | C12 | C17 | O2 | 178.6° | 180.0° |
| C13 | C14 | C15 | C16 | 2.6° | 0.0° |
| C14 | C13 | C12 | C11 | 179.1° | 180.0° |
| C14 | C13 | C12 | C17 | 0.8° | 0.0° |
| C13 | C14 | C15 | S1 | 177.5° | 180.0° |
| C13 | C14 | S1 | O3 | 91.7° | 156.5° |
| C13 | C14 | S1 | O4 | 138.2° | 23.6° |
| C13 | C14 | S1 | N6 | 22.6° | 90.0° |
| C13 | C14 | C15 | H14 | 177.5° | 180.0° |
| C10 | N5 | C11 | H12 | 180.0° | 179.9° |
| C10 | N5 | C11 | O1 | 11.8° | 5.7° |
| C10 | N5 | C11 | C12 | 171.2° | 174.3° |
| N5 | C10 | C9 | H11 | 0.0° | 0.1° |
| C11 | N5 | C10 | N4 | 162.2° | 5.8° |
| N5 | C11 | O1 | C12 | 176.8° | 180.0° |
| N5 | C11 | C12 | C17 | 29.1° | 180.0° |
| C18 | O2 | C17 | C16 | 8.1° | 0.0° |
| C18 | O2 | C17 | C12 | 173.1° | 180.0° |
| O2 | C18 | H18 | H16 | 120.0° | 120.0° |
| O2 | C18 | H18 | H17 | 120.0° | 120.0° |
| O2 | C18 | H16 | H17 | 120.0° | 120.0° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 1.8° | 0.1° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | S1 | 175.0° | 180.0° |
| C15 | C16 | C17 | O2 | 179.5° | 180.0° |
| C16 | C17 | C12 | C11 | 179.3° | 180.0° |
| C16 | C17 | C12 | O2 | 178.8° | 180.0° |
| C17 | C16 | C15 | C14 | 0.9° | 0.0° |
| C17 | C16 | C15 | H14 | 179.1° | 180.0° |
| C1 | C2 | C3 | N1 | 121.1° | 120.0° |
| C1 | C2 | C3 | H4 | 119.5° | 120.0° |
| C1 | C2 | N1 | H4 | 119.3° | 120.0° |
| C1 | C2 | N1 | C5 | 141.1° | 114.4° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C3 | C2 | N1 | H4 | 118.9° | 120.0° |
| C3 | C2 | N1 | C5 | 97.2° | 125.6° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | N1 | C4 | H8 | 3.1° | 0.0° |
| N1 | C2 | C1 | H1 | 59.2° | 60.0° |
| N1 | C2 | C1 | H3 | 60.8° | 60.0° |
| N1 | C2 | C1 | H2 | 179.2° | 180.0° |
| N1 | C2 | C3 | H6 | 58.9° | 60.0° |
| N1 | C2 | C3 | H7 | 178.9° | 60.0° |
| N1 | C2 | C3 | H5 | 61.2° | 179.9° |
| C5 | N1 | C4 | H8 | 179.7° | 180.0° |
| C5 | N1 | C2 | H4 | 21.8° | 5.5° |
| N4 | C10 | C9 | H11 | 178.2° | 180.0° |
| N4 | C10 | N5 | H12 | 17.8° | 174.3° |
| O1 | C11 | C12 | C17 | 153.9° | 0.0° |
| O1 | C11 | N5 | H12 | 168.2° | 174.2° |
| C11 | C12 | C17 | O2 | 0.5° | 0.0° |
| C11 | C12 | C13 | H13 | 0.9° | 0.3° |
| C12 | C11 | N5 | H12 | 8.8° | 5.8° |
| C17 | C12 | C13 | H13 | 179.2° | 179.7° |
| C12 | C17 | C16 | H15 | 178.2° | 180.0° |
| C15 | C14 | S1 | O3 | 85.7° | 23.5° |
| C15 | C14 | S1 | O4 | 44.4° | 156.4° |
| C15 | C14 | S1 | N6 | 160.1° | 90.0° |
| C15 | C14 | C13 | H13 | 178.3° | 179.7° |
| C14 | C15 | C16 | H15 | 179.1° | 179.9° |
| C14 | S1 | O3 | O4 | 123.2° | 122.9° |
| C14 | S1 | O3 | N6 | 112.2° | 114.1° |
| C14 | S1 | O4 | N6 | 112.2° | 114.1° |
| S1 | C14 | C13 | H13 | 4.3° | 0.3° |
| S1 | C14 | C15 | H14 | 5.0° | 0.0° |
| C14 | S1 | N6 | H20 | 180.0° | 150.1° |
| C14 | S1 | N6 | H19 | 60.0° | 30.0° |
| C17 | O2 | C18 | H18 | 180.0° | 60.0° |
| C17 | O2 | C18 | H16 | 60.0° | 60.0° |
| C17 | O2 | C18 | H17 | 60.0° | 180.0° |
| O2 | C17 | C16 | H15 | 0.5° | 0.1° |
| O3 | S1 | O4 | N6 | 123.5° | 123.0° |
| O3 | S1 | N6 | H20 | 64.4° | 36.5° |
| O3 | S1 | N6 | H19 | 175.6° | 143.6° |
| O4 | S1 | N6 | H20 | 65.9° | 96.4° |
| O4 | S1 | N6 | H19 | 54.1° | 83.5° |
| S1 | N6 | H20 | H19 | 120.0° | 179.9° |
| H9 | C7 | C8 | H10 | 1.4° | 0.3° |
| H11 | C9 | C8 | H10 | 0.0° | 0.0° |
| H18 | C18 | H16 | H17 | 119.9° | 120.0° |
| H15 | C16 | C15 | H14 | 0.8° | 0.1° |
| H1 | C1 | H3 | H2 | 119.9° | 120.0° |
| H1 | C1 | C2 | H4 | 60.5° | 60.0° |
| H3 | C1 | C2 | H4 | 179.5° | 180.0° |
| H2 | C1 | C2 | H4 | 59.5° | 60.0° |
| H4 | C2 | C3 | H6 | 60.5° | 180.0° |
| H4 | C2 | C3 | H7 | 59.5° | 60.0° |
| H4 | C2 | C3 | H5 | 179.4° | 60.0° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
