II2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.34Å | |
| C7 | C6 | sing | 1.48Å | 1.51Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | doub | 1.41Å | 1.48Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.35Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C20 | sing | 1.47Å | 1.47Å | |
| N2 | C20 | sing | 1.35Å | 1.32Å | |
| N2 | C8 | sing | 1.40Å | 1.33Å | |
| C20 | O2 | doub | 1.21Å | 1.31Å | |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.68Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| S | C12 | sing | 1.76Å | 1.74Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N3 | sing | 1.40Å | 1.38Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H11N | sing | 0.97Å | 1.00Å | |
| N1 | H12N | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H31N | sing | 0.97Å | 1.00Å | |
| N3 | H32N | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C6 | 128.6° | 125.8° |
| O1 | C7 | N2 | 120.5° | 125.7° |
| C6 | C7 | N2 | 110.9° | 108.5° |
| C7 | C6 | C5 | 139.1° | 134.2° |
| C7 | C6 | C1 | 101.6° | 105.9° |
| C7 | N2 | C20 | 111.0° | 111.1° |
| C7 | N2 | C8 | 122.5° | 124.5° |
| C5 | C6 | C1 | 119.2° | 119.9° |
| C6 | C5 | C4 | 116.1° | 119.6° |
| C6 | C5 | H5 | 121.9° | 120.1° |
| C6 | C1 | C2 | 123.1° | 120.0° |
| C6 | C1 | C20 | 105.9° | 105.9° |
| C5 | C4 | N1 | 125.8° | 119.8° |
| C5 | C4 | C3 | 123.4° | 120.3° |
| C4 | C5 | H5 | 122.0° | 120.3° |
| N1 | C4 | C3 | 110.9° | 119.8° |
| C4 | N1 | H11N | 109.5° | 120.0° |
| C4 | N1 | H12N | 109.5° | 120.0° |
| C4 | C3 | C2 | 122.3° | 120.3° |
| C4 | C3 | H3 | 118.9° | 119.8° |
| C3 | C2 | C1 | 115.8° | 119.8° |
| C2 | C3 | H3 | 118.8° | 119.8° |
| C3 | C2 | H2 | 122.1° | 120.0° |
| C2 | C1 | C20 | 130.9° | 134.2° |
| C1 | C2 | H2 | 122.1° | 120.1° |
| C1 | C20 | N2 | 110.6° | 108.7° |
| C1 | C20 | O2 | 123.1° | 125.7° |
| C20 | N2 | C8 | 126.6° | 124.4° |
| N2 | C20 | O2 | 126.2° | 125.7° |
| N2 | C8 | C9 | 121.5° | 120.0° |
| N2 | C8 | C19 | 119.2° | 120.0° |
| C9 | C8 | C19 | 119.3° | 120.0° |
| C8 | C9 | C10 | 119.3° | 120.0° |
| C8 | C9 | H9 | 120.4° | 120.0° |
| C8 | C19 | C18 | 123.4° | 120.0° |
| C8 | C19 | H19 | 118.3° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C10 | C11 | C18 | 121.0° | 119.9° |
| C10 | C11 | S | 118.0° | 120.0° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| C18 | C11 | S | 121.0° | 120.0° |
| C11 | C18 | C19 | 116.2° | 120.0° |
| C11 | C18 | H18 | 121.9° | 120.0° |
| C11 | S | C12 | 100.6° | 103.0° |
| C18 | C19 | H19 | 118.3° | 120.0° |
| C19 | C18 | H18 | 121.9° | 120.0° |
| S | C12 | C13 | 122.0° | 120.0° |
| S | C12 | C17 | 120.9° | 120.0° |
| C13 | C12 | C17 | 117.1° | 120.0° |
| C12 | C13 | C14 | 124.2° | 120.0° |
| C12 | C13 | H13 | 117.9° | 120.0° |
| C12 | C17 | C16 | 119.6° | 120.0° |
| C12 | C17 | H17 | 120.2° | 120.0° |
| C13 | C14 | C15 | 118.3° | 120.0° |
| C14 | C13 | H13 | 117.9° | 120.0° |
| C13 | C14 | H14 | 120.8° | 120.0° |
| C14 | C15 | N3 | 123.1° | 120.0° |
| C14 | C15 | C16 | 117.3° | 120.0° |
| C15 | C14 | H14 | 120.9° | 120.0° |
| N3 | C15 | C16 | 119.5° | 120.0° |
| C15 | N3 | H31N | 109.5° | 120.0° |
| C15 | N3 | H32N | 109.4° | 120.0° |
| C15 | C16 | C17 | 123.4° | 120.0° |
| C15 | C16 | H16 | 118.3° | 120.0° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C17 | C16 | H16 | 118.3° | 120.1° |
| H11N | N1 | H12N | 109.4° | 120.0° |
| H31N | N3 | H32N | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C6 | N2 | 179.2° | 179.8° |
| O1 | C7 | C6 | C5 | 2.3° | 0.0° |
| O1 | C7 | C6 | C1 | 179.7° | 179.9° |
| O1 | C7 | N2 | C20 | 179.9° | 179.8° |
| O1 | C7 | N2 | C8 | 1.2° | 0.1° |
| C7 | C6 | C5 | C1 | 177.1° | 180.0° |
| C7 | C6 | C5 | C4 | 178.4° | 180.0° |
| C7 | C6 | C1 | C2 | 179.4° | 180.0° |
| C7 | C6 | C1 | C20 | 1.2° | 0.0° |
| C6 | C7 | N2 | C20 | 0.6° | 0.4° |
| C6 | C7 | N2 | C8 | 178.1° | 179.7° |
| C7 | C6 | C5 | H5 | 1.6° | 0.1° |
| N2 | C7 | C6 | C5 | 178.5° | 179.7° |
| N2 | C7 | C6 | C1 | 1.1° | 0.3° |
| C7 | N2 | C20 | C1 | 0.2° | 0.4° |
| C7 | N2 | C20 | C8 | 178.7° | 179.9° |
| C7 | N2 | C20 | O2 | 179.2° | 179.8° |
| C7 | N2 | C8 | C9 | 110.6° | 180.0° |
| C7 | N2 | C8 | C19 | 70.4° | 0.2° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | N1 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.0° |
| C5 | C6 | C1 | C2 | 2.5° | 0.0° |
| C5 | C6 | C1 | C20 | 179.2° | 180.0° |
| C1 | C6 | C5 | C4 | 1.4° | 0.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | C20 | 177.8° | 179.9° |
| C6 | C1 | C20 | N2 | 0.9° | 0.2° |
| C6 | C1 | C20 | O2 | 178.5° | 179.9° |
| C1 | C6 | C5 | H5 | 178.6° | 179.9° |
| C6 | C1 | C2 | H2 | 179.2° | 180.0° |
| C5 | C4 | N1 | C3 | 178.7° | 180.0° |
| C5 | C4 | C3 | C2 | 3.1° | 0.1° |
| C5 | C4 | N1 | H11N | 129.7° | 0.1° |
| C5 | C4 | N1 | H12N | 9.7° | 180.0° |
| C5 | C4 | C3 | H3 | 176.9° | 180.0° |
| N1 | C4 | C3 | C2 | 178.1° | 179.9° |
| N1 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | N1 | H11N | H12N | 120.0° | 179.9° |
| N1 | C4 | C3 | H3 | 1.9° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.9° | 0.1° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C3 | C4 | N1 | H11N | 49.0° | 179.9° |
| C3 | C4 | N1 | H12N | 169.0° | 0.0° |
| C4 | C3 | C2 | H2 | 178.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C20 | 178.6° | 179.9° |
| C2 | C1 | C20 | N2 | 179.0° | 179.7° |
| C2 | C1 | C20 | O2 | 0.4° | 0.1° |
| C1 | C2 | C3 | H3 | 178.1° | 180.0° |
| C1 | C20 | N2 | O2 | 179.4° | 179.9° |
| C1 | C20 | N2 | C8 | 178.9° | 179.7° |
| C20 | C1 | C2 | H2 | 1.4° | 0.1° |
| C20 | N2 | C8 | C9 | 70.9° | 0.1° |
| C20 | N2 | C8 | C19 | 108.2° | 179.9° |
| C8 | N2 | C20 | O2 | 0.6° | 0.2° |
| N2 | C8 | C9 | C19 | 179.0° | 179.8° |
| N2 | C8 | C9 | C10 | 179.4° | 180.0° |
| N2 | C8 | C19 | C18 | 179.6° | 179.7° |
| N2 | C8 | C9 | H9 | 0.5° | 0.0° |
| N2 | C8 | C19 | H19 | 0.4° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.2° | 0.0° |
| C9 | C8 | C19 | C18 | 0.5° | 0.6° |
| C9 | C8 | C19 | H19 | 179.5° | 179.7° |
| C8 | C9 | C10 | H10 | 177.8° | 180.0° |
| C19 | C8 | C9 | C10 | 1.5° | 0.2° |
| C8 | C19 | C18 | C11 | 0.1° | 0.6° |
| C8 | C19 | C18 | H19 | 180.0° | 179.7° |
| C19 | C8 | C9 | H9 | 178.5° | 179.7° |
| C8 | C19 | C18 | H18 | 179.9° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C18 | 1.8° | 0.0° |
| C9 | C10 | C11 | S | 178.9° | 179.9° |
| C10 | C11 | C18 | S | 177.0° | 179.9° |
| C10 | C11 | C18 | C19 | 0.7° | 0.3° |
| C10 | C11 | S | C12 | 156.7° | 5.6° |
| C11 | C10 | C9 | H9 | 177.9° | 180.0° |
| C10 | C11 | C18 | H18 | 179.3° | 180.0° |
| C11 | C18 | C19 | H18 | 180.0° | 179.7° |
| C18 | C11 | S | C12 | 20.5° | 174.3° |
| C11 | C18 | C19 | H19 | 179.9° | 179.7° |
| C18 | C11 | C10 | H10 | 178.2° | 179.9° |
| S | C11 | C18 | C19 | 177.8° | 179.7° |
| C11 | S | C12 | C13 | 141.1° | 94.8° |
| C11 | S | C12 | C17 | 40.5° | 85.4° |
| S | C11 | C10 | H10 | 1.1° | 0.0° |
| S | C11 | C18 | H18 | 2.2° | 0.1° |
| S | C12 | C13 | C17 | 178.5° | 179.7° |
| S | C12 | C13 | C14 | 178.8° | 180.0° |
| S | C12 | C17 | C16 | 179.0° | 179.7° |
| S | C12 | C13 | H13 | 1.2° | 0.0° |
| S | C12 | C17 | H17 | 1.0° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 3.6° | 0.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.5° |
| C13 | C12 | C17 | H17 | 179.5° | 179.7° |
| C12 | C13 | C14 | H14 | 176.4° | 180.0° |
| C17 | C12 | C13 | C14 | 2.7° | 0.2° |
| C12 | C17 | C16 | C15 | 0.6° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C17 | C12 | C13 | H13 | 177.3° | 179.8° |
| C12 | C17 | C16 | H16 | 179.4° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N3 | 177.7° | 179.9° |
| C13 | C14 | C15 | C16 | 2.3° | 0.0° |
| C14 | C15 | N3 | C16 | 175.4° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.2° |
| C15 | C14 | C13 | H13 | 176.3° | 180.0° |
| C14 | C15 | N3 | H31N | 95.5° | 0.1° |
| C14 | C15 | N3 | H32N | 24.5° | 180.0° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| N3 | C15 | C16 | C17 | 175.9° | 179.8° |
| N3 | C15 | C14 | H14 | 2.3° | 0.0° |
| C15 | N3 | H31N | H32N | 120.0° | 179.9° |
| N3 | C15 | C16 | H16 | 4.1° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 179.4° | 179.7° |
| C16 | C15 | C14 | H14 | 177.7° | 180.0° |
| C16 | C15 | N3 | H31N | 79.9° | 179.9° |
| C16 | C15 | N3 | H32N | 160.1° | 0.1° |
| H3 | C3 | C2 | H2 | 2.0° | 0.0° |
| H9 | C9 | C10 | H10 | 2.1° | 0.1° |
| H19 | C19 | C18 | H18 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 3.7° | 0.0° |
| H17 | C17 | C16 | H16 | 0.6° | 0.0° |
