1RI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C18 | sing | 1.76Å | 1.75Å | |
| S1 | C19 | sing | 1.76Å | 1.76Å | |
| N3 | C19 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C20 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| O3 | C15 | sing | 1.35Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.37Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.43Å | |
| N4 | C22 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | N2 | doub | 1.30Å | 1.28Å | |
| N2 | N1 | sing | 1.40Å | 1.38Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C13 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O2 | sing | 1.36Å | 1.39Å | |
| O2 | C5 | sing | 1.36Å | 1.39Å | |
| C5 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | S1 | C19 | 102.3° | 100.0° |
| S1 | C18 | C17 | 130.3° | 125.7° |
| S1 | C18 | O3 | 120.1° | 125.7° |
| S1 | C19 | N3 | 117.3° | 119.2° |
| S1 | C19 | N4 | 116.8° | 119.3° |
| C19 | N3 | C20 | 116.1° | 120.7° |
| N3 | C19 | N4 | 125.9° | 121.6° |
| N3 | C20 | C21 | 122.7° | 119.2° |
| N3 | C20 | H8 | 118.7° | 120.3° |
| C17 | C18 | O3 | 109.6° | 108.6° |
| C18 | C17 | C16 | 106.4° | 107.0° |
| C18 | C17 | H7 | 126.8° | 126.5° |
| C18 | O3 | C15 | 106.7° | 109.3° |
| C17 | C16 | C15 | 107.2° | 106.8° |
| C16 | C17 | H7 | 126.8° | 126.4° |
| C17 | C16 | H14 | 126.4° | 126.6° |
| C19 | N4 | C22 | 116.1° | 120.7° |
| C20 | C21 | C22 | 116.5° | 118.6° |
| C21 | C20 | H8 | 118.6° | 120.5° |
| C20 | C21 | H9 | 121.7° | 120.7° |
| O3 | C15 | C16 | 110.0° | 108.2° |
| O3 | C15 | C14 | 118.6° | 125.9° |
| C16 | C15 | C14 | 131.4° | 125.9° |
| C15 | C16 | H14 | 126.4° | 126.6° |
| C15 | C14 | N2 | 121.9° | 120.0° |
| C15 | C14 | H13 | 119.1° | 120.0° |
| N4 | C22 | C21 | 122.7° | 119.2° |
| N4 | C22 | H10 | 118.6° | 120.4° |
| C22 | C21 | H9 | 121.7° | 120.7° |
| C21 | C22 | H10 | 118.6° | 120.4° |
| C14 | N2 | N1 | 115.1° | 120.0° |
| N2 | C14 | H13 | 119.1° | 120.0° |
| N2 | N1 | C1 | 119.5° | 120.0° |
| N2 | N1 | H1 | 120.3° | 119.9° |
| N1 | C1 | O1 | 122.5° | 120.0° |
| N1 | C1 | C2 | 116.0° | 120.0° |
| C1 | N1 | H1 | 120.3° | 120.1° |
| O1 | C1 | C2 | 121.5° | 119.9° |
| C1 | C2 | C13 | 120.6° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.2° |
| C2 | C13 | C12 | 120.1° | 120.0° |
| C13 | C2 | C3 | 119.4° | 119.8° |
| C2 | C13 | H6 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.6° | 120.2° |
| C12 | C13 | H6 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.9° | 119.8° |
| C2 | C3 | H15 | 120.0° | 120.1° |
| C12 | C11 | C4 | 119.1° | 120.3° |
| C12 | C11 | H11 | 120.5° | 119.9° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C3 | C4 | C11 | 120.8° | 120.0° |
| C3 | C4 | O2 | 117.1° | 119.9° |
| C4 | C3 | H15 | 120.0° | 120.2° |
| C11 | C4 | O2 | 122.0° | 120.0° |
| C4 | C11 | H11 | 120.4° | 119.9° |
| C4 | O2 | C5 | 122.6° | 118.0° |
| O2 | C5 | C10 | 117.3° | 120.1° |
| O2 | C5 | C6 | 121.7° | 120.1° |
| C10 | C5 | C6 | 121.1° | 119.9° |
| C5 | C10 | C9 | 119.1° | 119.9° |
| C5 | C10 | H5 | 120.5° | 120.0° |
| C5 | C6 | C7 | 119.1° | 119.9° |
| C5 | C6 | H2 | 120.5° | 120.0° |
| C10 | C9 | C8 | 120.6° | 120.1° |
| C9 | C10 | H5 | 120.4° | 120.0° |
| C10 | C9 | H16 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C7 | C6 | H2 | 120.4° | 120.1° |
| C6 | C7 | H3 | 119.8° | 119.9° |
| C9 | C8 | C7 | 119.8° | 120.1° |
| C9 | C8 | H4 | 120.1° | 119.9° |
| C8 | C9 | H16 | 119.7° | 120.0° |
| C8 | C7 | H3 | 119.8° | 120.0° |
| C7 | C8 | H4 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | S1 | C19 | N3 | 169.0° | 179.9° |
| S1 | C18 | C17 | O3 | 179.6° | 180.0° |
| S1 | C18 | C17 | C16 | 179.5° | 180.0° |
| C18 | S1 | C19 | N4 | 11.0° | 0.0° |
| S1 | C18 | O3 | C15 | 179.5° | 179.8° |
| S1 | C18 | C17 | H7 | 0.5° | 0.1° |
| S1 | C19 | N3 | N4 | 179.9° | 179.9° |
| S1 | C19 | N3 | C20 | 180.0° | 180.0° |
| C19 | S1 | C18 | C17 | 81.1° | 180.0° |
| C19 | S1 | C18 | O3 | 99.3° | 0.1° |
| S1 | C19 | N4 | C22 | 179.8° | 180.0° |
| C19 | N3 | C20 | C21 | 0.1° | 0.1° |
| N3 | C19 | N4 | C22 | 0.1° | 0.1° |
| C19 | N3 | C20 | H8 | 179.9° | 179.9° |
| C20 | N3 | C19 | N4 | 0.1° | 0.1° |
| N3 | C20 | C21 | H8 | 180.0° | 180.0° |
| N3 | C20 | C21 | C22 | 0.0° | 0.0° |
| N3 | C20 | C21 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C17 | C18 | O3 | C15 | 0.2° | 0.1° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C18 | C17 | C16 | H14 | 180.0° | 179.9° |
| O3 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | O3 | C15 | C16 | 0.1° | 0.2° |
| C18 | O3 | C15 | C14 | 179.9° | 180.0° |
| O3 | C18 | C17 | H7 | 179.9° | 180.0° |
| C17 | C16 | C15 | O3 | 0.1° | 0.2° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C19 | N4 | C22 | C21 | 0.2° | 0.0° |
| C19 | N4 | C22 | H10 | 179.8° | 179.9° |
| C20 | C21 | C22 | N4 | 0.2° | 0.0° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | H10 | 179.8° | 180.0° |
| O3 | C15 | C16 | C14 | 179.9° | 179.8° |
| O3 | C15 | C14 | N2 | 3.5° | 0.2° |
| O3 | C15 | C14 | H13 | 176.5° | 179.7° |
| O3 | C15 | C16 | H14 | 179.9° | 179.8° |
| C16 | C15 | C14 | N2 | 176.4° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | H13 | 3.6° | 0.1° |
| C15 | C14 | N2 | H13 | 180.0° | 179.9° |
| C15 | C14 | N2 | N1 | 176.2° | 180.0° |
| C14 | C15 | C16 | H14 | 0.0° | 0.0° |
| N4 | C22 | C21 | H10 | 180.0° | 180.0° |
| N4 | C22 | C21 | H9 | 179.8° | 180.0° |
| C22 | C21 | C20 | H8 | 180.0° | 180.0° |
| C14 | N2 | N1 | C1 | 172.6° | 180.0° |
| C14 | N2 | N1 | H1 | 7.4° | 0.3° |
| N2 | N1 | C1 | H1 | 180.0° | 179.7° |
| N2 | N1 | C1 | O1 | 6.9° | 0.3° |
| N2 | N1 | C1 | C2 | 173.2° | 179.7° |
| N1 | N2 | C14 | H13 | 3.8° | 0.0° |
| N1 | C1 | O1 | C2 | 179.8° | 179.9° |
| N1 | C1 | C2 | C13 | 5.0° | 0.1° |
| N1 | C1 | C2 | C3 | 175.8° | 179.8° |
| O1 | C1 | C2 | C13 | 175.2° | 180.0° |
| O1 | C1 | C2 | C3 | 4.1° | 0.2° |
| O1 | C1 | N1 | H1 | 173.1° | 180.0° |
| C1 | C2 | C13 | C3 | 179.2° | 179.8° |
| C1 | C2 | C13 | C12 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 178.8° | 179.8° |
| C2 | C1 | N1 | H1 | 6.8° | 0.0° |
| C1 | C2 | C13 | H6 | 0.2° | 0.2° |
| C1 | C2 | C3 | H15 | 1.2° | 0.2° |
| C2 | C13 | C12 | H6 | 180.0° | 179.7° |
| C2 | C13 | C12 | C11 | 0.3° | 0.3° |
| C13 | C2 | C3 | C4 | 2.0° | 0.0° |
| C2 | C13 | C12 | H12 | 179.7° | 179.7° |
| C13 | C2 | C3 | H15 | 178.0° | 180.0° |
| C12 | C13 | C2 | C3 | 0.6° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C4 | 1.4° | 0.1° |
| C13 | C12 | C11 | H11 | 178.6° | 180.0° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C2 | C3 | C4 | C11 | 3.2° | 0.2° |
| C2 | C3 | C4 | O2 | 179.2° | 180.0° |
| C3 | C2 | C13 | H6 | 179.5° | 180.0° |
| C12 | C11 | C4 | C3 | 2.9° | 0.2° |
| C12 | C11 | C4 | H11 | 180.0° | 179.9° |
| C12 | C11 | C4 | O2 | 178.7° | 180.0° |
| C11 | C12 | C13 | H6 | 179.7° | 180.0° |
| C3 | C4 | C11 | O2 | 175.8° | 179.8° |
| C3 | C4 | O2 | C5 | 142.5° | 112.8° |
| C3 | C4 | C11 | H11 | 177.1° | 179.7° |
| C11 | C4 | O2 | C5 | 41.6° | 67.4° |
| C4 | C11 | C12 | H12 | 178.6° | 180.0° |
| C11 | C4 | C3 | H15 | 176.8° | 179.8° |
| C4 | O2 | C5 | C10 | 149.9° | 6.1° |
| C4 | O2 | C5 | C6 | 29.9° | 173.6° |
| O2 | C4 | C11 | H11 | 1.3° | 0.1° |
| O2 | C4 | C3 | H15 | 0.8° | 0.0° |
| O2 | C5 | C10 | C6 | 179.8° | 179.7° |
| O2 | C5 | C10 | C9 | 179.7° | 179.7° |
| O2 | C5 | C6 | C7 | 179.8° | 179.8° |
| O2 | C5 | C6 | H2 | 0.2° | 0.3° |
| O2 | C5 | C10 | H5 | 0.3° | 0.3° |
| C5 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C5 | C6 | C7 | 0.4° | 0.1° |
| C5 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C5 | C6 | H2 | 179.6° | 180.0° |
| C5 | C10 | C9 | H16 | 179.7° | 180.0° |
| C6 | C5 | C10 | C9 | 0.5° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C10 | H5 | 179.5° | 180.0° |
| C10 | C9 | C8 | H16 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 179.8° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 179.9° | 180.0° |
| C8 | C9 | C10 | H5 | 179.7° | 179.9° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | H16 | 180.0° | 180.0° |
| H2 | C6 | C7 | H3 | 0.1° | 0.0° |
| H3 | C7 | C8 | H4 | 0.2° | 0.0° |
| H4 | C8 | C9 | H16 | 0.0° | 0.0° |
| H5 | C10 | C9 | H16 | 0.3° | 0.0° |
| H6 | C13 | C12 | H12 | 0.3° | 0.0° |
| H7 | C17 | C16 | H14 | 0.0° | 0.1° |
| H8 | C20 | C21 | H9 | 0.0° | 0.0° |
| H9 | C21 | C22 | H10 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 1.4° | 0.0° |
