JTR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S1 | doub | 1.42Å | 1.65Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | S1 | sing | 1.76Å | 1.81Å | |
| C18 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| S1 | C19 | sing | 1.81Å | 1.81Å | |
| S1 | O5 | doub | 1.42Å | 1.65Å | |
| C21 | C19 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.40Å | 1.45Å | |
| N4 | C12 | sing | 1.38Å | 1.45Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | N5 | doub | 1.33Å | 1.32Å | Aromatic |
| C12 | N3 | sing | 1.33Å | 1.31Å | Aromatic |
| N5 | C10 | sing | 1.33Å | 1.32Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.45Å | |
| C2 | O1 | sing | 1.36Å | 1.39Å | |
| C10 | N1 | sing | 1.38Å | 1.45Å | |
| C10 | N2 | doub | 1.33Å | 1.31Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.31Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S1 | C18 | 109.1° | 104.3° |
| O4 | S1 | C19 | 108.7° | 110.5° |
| O4 | S1 | O5 | 110.3° | 121.0° |
| C17 | C16 | C15 | 119.9° | 120.1° |
| C16 | C17 | C18 | 119.9° | 120.1° |
| C16 | C17 | H6 | 120.1° | 120.0° |
| C17 | C16 | H18 | 120.1° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.1° |
| C16 | C15 | H5 | 119.9° | 119.9° |
| C15 | C16 | H18 | 120.0° | 119.9° |
| C17 | C18 | S1 | 119.2° | 120.0° |
| C17 | C18 | C13 | 120.1° | 120.0° |
| C18 | C17 | H6 | 120.1° | 120.0° |
| C20 | C19 | S1 | 107.9° | 109.5° |
| C20 | C19 | C21 | 112.3° | 109.5° |
| C19 | C20 | H7 | 109.5° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.5° |
| C19 | C20 | H9 | 109.5° | 109.5° |
| C20 | C19 | H19 | 110.7° | 109.5° |
| C15 | C14 | C13 | 119.8° | 119.9° |
| C14 | C15 | H5 | 119.9° | 120.0° |
| C15 | C14 | H17 | 120.1° | 120.0° |
| S1 | C18 | C13 | 120.7° | 120.0° |
| C18 | S1 | C19 | 110.2° | 104.4° |
| C18 | S1 | O5 | 109.3° | 104.3° |
| C18 | C13 | C14 | 120.1° | 119.8° |
| C18 | C13 | N4 | 119.9° | 120.1° |
| C19 | S1 | O5 | 109.3° | 110.6° |
| S1 | C19 | C21 | 107.6° | 109.5° |
| S1 | C19 | H19 | 107.4° | 109.5° |
| C19 | C21 | H10 | 109.5° | 109.5° |
| C19 | C21 | H11 | 109.5° | 109.5° |
| C19 | C21 | H12 | 109.5° | 109.5° |
| C21 | C19 | H19 | 110.7° | 109.5° |
| C14 | C13 | N4 | 120.0° | 120.0° |
| C13 | C14 | H17 | 120.1° | 120.1° |
| C13 | N4 | C12 | 122.4° | 120.0° |
| C13 | N4 | H21 | 118.8° | 120.0° |
| N4 | C12 | N5 | 122.3° | 120.1° |
| N4 | C12 | N3 | 117.7° | 120.1° |
| C12 | N4 | H21 | 118.8° | 120.0° |
| C4 | C5 | C8 | 120.0° | 120.2° |
| C5 | C4 | C3 | 120.1° | 120.2° |
| C5 | C4 | H2 | 119.9° | 119.9° |
| C4 | C5 | H3 | 120.0° | 119.9° |
| C5 | C8 | C9 | 119.7° | 120.0° |
| C8 | C5 | H3 | 120.0° | 120.0° |
| C5 | C8 | H4 | 120.2° | 120.0° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C3 | C4 | H2 | 119.9° | 119.9° |
| C4 | C3 | H20 | 120.2° | 120.0° |
| C8 | C9 | C2 | 120.3° | 119.9° |
| C8 | C9 | N1 | 120.9° | 120.1° |
| C9 | C8 | H4 | 120.2° | 120.0° |
| N5 | C12 | N3 | 120.0° | 119.9° |
| C12 | N5 | C10 | 119.2° | 119.8° |
| C12 | N3 | C11 | 120.7° | 120.1° |
| N5 | C10 | N1 | 122.4° | 120.0° |
| N5 | C10 | N2 | 120.3° | 120.0° |
| C3 | C2 | C9 | 120.1° | 119.8° |
| C3 | C2 | O1 | 120.6° | 120.1° |
| C2 | C3 | H20 | 120.2° | 120.0° |
| N3 | C11 | N2 | 119.5° | 120.2° |
| N3 | C11 | H16 | 120.2° | 119.9° |
| C2 | C9 | N1 | 118.8° | 120.1° |
| C9 | C2 | O1 | 119.3° | 120.1° |
| C9 | N1 | C10 | 123.6° | 120.0° |
| C9 | N1 | H1 | 118.2° | 120.0° |
| C2 | O1 | C1 | 114.4° | 117.0° |
| N1 | C10 | N2 | 117.3° | 120.0° |
| C10 | N1 | H1 | 118.2° | 120.0° |
| C10 | N2 | C11 | 120.4° | 120.0° |
| N2 | C11 | H16 | 120.3° | 119.9° |
| O1 | C1 | H13 | 109.5° | 109.5° |
| O1 | C1 | H14 | 109.5° | 109.5° |
| O1 | C1 | H15 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H7 | C20 | H9 | 109.4° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.4° | 109.4° |
| H10 | C21 | H12 | 109.5° | 109.4° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.4° | 109.4° |
| H13 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S1 | C18 | C17 | 18.8° | 0.3° |
| O4 | S1 | C19 | C20 | 14.3° | 48.2° |
| O4 | S1 | C18 | C19 | 119.2° | 116.0° |
| O4 | S1 | C18 | O5 | 120.7° | 127.9° |
| O4 | S1 | C18 | C13 | 160.8° | 179.7° |
| O4 | S1 | C19 | O5 | 120.5° | 136.8° |
| O4 | S1 | C19 | C21 | 107.1° | 71.8° |
| O4 | S1 | C19 | H19 | 133.7° | 168.2° |
| C17 | C16 | C15 | H18 | 180.0° | 179.8° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.2° |
| C16 | C17 | C18 | S1 | 179.8° | 180.0° |
| C16 | C17 | C18 | C13 | 0.3° | 0.0° |
| C17 | C16 | C15 | H5 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | H6 | 179.8° | 179.8° |
| C16 | C15 | C14 | H17 | 179.9° | 180.0° |
| C17 | C18 | S1 | C13 | 179.6° | 180.0° |
| C17 | C18 | S1 | C19 | 100.4° | 116.4° |
| C17 | C18 | S1 | O5 | 139.5° | 127.5° |
| C17 | C18 | C13 | C14 | 0.2° | 0.3° |
| C17 | C18 | C13 | N4 | 179.9° | 180.0° |
| C18 | C17 | C16 | H18 | 179.8° | 180.0° |
| C20 | C19 | S1 | C18 | 133.7° | 63.4° |
| C20 | C19 | S1 | C21 | 121.4° | 120.0° |
| C20 | C19 | S1 | H19 | 119.4° | 120.0° |
| C20 | C19 | S1 | O5 | 106.2° | 175.0° |
| C20 | C19 | C21 | H19 | 124.3° | 120.0° |
| C19 | C20 | H7 | H8 | 120.0° | 120.0° |
| C19 | C20 | H7 | H9 | 120.0° | 120.0° |
| C19 | C20 | H8 | H9 | 120.0° | 120.1° |
| C20 | C19 | C21 | H10 | 180.0° | 60.0° |
| C20 | C19 | C21 | H11 | 60.0° | 179.9° |
| C20 | C19 | C21 | H12 | 60.0° | 60.0° |
| C15 | C14 | C13 | C18 | 0.0° | 0.3° |
| C15 | C14 | C13 | H17 | 180.0° | 179.9° |
| C15 | C14 | C13 | N4 | 179.9° | 180.0° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C18 | S1 | C19 | O5 | 120.1° | 111.6° |
| C18 | S1 | C19 | C21 | 12.4° | 176.6° |
| S1 | C18 | C13 | C14 | 179.8° | 179.7° |
| S1 | C18 | C13 | N4 | 0.4° | 0.1° |
| S1 | C18 | C17 | H6 | 0.1° | 0.0° |
| C18 | S1 | C19 | H19 | 106.9° | 56.6° |
| C13 | C18 | S1 | C19 | 80.0° | 63.6° |
| C13 | C18 | S1 | O5 | 40.1° | 52.5° |
| C18 | C13 | C14 | N4 | 179.9° | 179.6° |
| C18 | C13 | N4 | C12 | 175.8° | 147.4° |
| C13 | C18 | C17 | H6 | 179.7° | 180.0° |
| C18 | C13 | C14 | H17 | 179.9° | 179.7° |
| C18 | C13 | N4 | H21 | 4.2° | 32.5° |
| S1 | C19 | C21 | H19 | 117.1° | 120.0° |
| S1 | C19 | C20 | H7 | 180.0° | 175.0° |
| S1 | C19 | C20 | H8 | 60.0° | 65.0° |
| S1 | C19 | C20 | H9 | 60.0° | 55.1° |
| S1 | C19 | C21 | H10 | 61.4° | 60.0° |
| S1 | C19 | C21 | H11 | 178.6° | 59.9° |
| S1 | C19 | C21 | H12 | 58.6° | 180.0° |
| O5 | S1 | C19 | C21 | 132.5° | 65.0° |
| O5 | S1 | C19 | H19 | 13.2° | 55.0° |
| C21 | C19 | C20 | H7 | 61.5° | 55.0° |
| C21 | C19 | C20 | H8 | 178.4° | 175.0° |
| C21 | C19 | C20 | H9 | 58.5° | 64.9° |
| C19 | C21 | H10 | H11 | 120.0° | 120.0° |
| C19 | C21 | H10 | H12 | 120.0° | 120.0° |
| C19 | C21 | H11 | H12 | 120.0° | 120.1° |
| C14 | C13 | N4 | C12 | 4.3° | 32.9° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| C14 | C13 | N4 | H21 | 175.6° | 147.2° |
| C13 | N4 | C12 | H21 | 180.0° | 179.9° |
| C13 | N4 | C12 | N5 | 47.3° | 174.9° |
| C13 | N4 | C12 | N3 | 133.3° | 5.1° |
| N4 | C13 | C14 | H17 | 0.1° | 0.1° |
| N4 | C12 | N5 | N3 | 179.4° | 180.0° |
| N4 | C12 | N5 | C10 | 179.8° | 180.0° |
| N4 | C12 | N3 | C11 | 179.7° | 179.9° |
| C4 | C5 | C8 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | C5 | C8 | C9 | 0.2° | 0.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.2° |
| C4 | C5 | C8 | H4 | 179.8° | 180.0° |
| C5 | C4 | C3 | H20 | 179.8° | 179.7° |
| C8 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C8 | C9 | H4 | 180.0° | 180.0° |
| C5 | C8 | C9 | C2 | 0.5° | 0.3° |
| C5 | C8 | C9 | N1 | 179.7° | 180.0° |
| C8 | C5 | C4 | H2 | 179.9° | 179.7° |
| C4 | C3 | C2 | H20 | 180.0° | 179.9° |
| C4 | C3 | C2 | C9 | 0.1° | 0.5° |
| C4 | C3 | C2 | O1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C8 | C9 | C2 | C3 | 0.5° | 0.5° |
| C8 | C9 | C2 | N1 | 179.2° | 179.7° |
| C8 | C9 | C2 | O1 | 179.8° | 180.0° |
| C8 | C9 | N1 | C10 | 33.7° | 34.0° |
| C8 | C9 | N1 | H1 | 146.2° | 145.8° |
| C9 | C8 | C5 | H3 | 179.8° | 180.0° |
| N5 | C12 | N3 | C11 | 0.3° | 0.0° |
| C12 | N5 | C10 | N1 | 179.9° | 180.0° |
| C12 | N5 | C10 | N2 | 0.4° | 0.0° |
| N5 | C12 | N4 | H21 | 132.7° | 5.2° |
| N3 | C12 | N5 | C10 | 0.4° | 0.0° |
| C12 | N3 | C11 | N2 | 0.2° | 0.0° |
| C12 | N3 | C11 | H16 | 179.8° | 180.0° |
| N3 | C12 | N4 | H21 | 46.7° | 174.8° |
| N5 | C10 | N1 | C9 | 23.4° | 177.1° |
| N5 | C10 | N1 | N2 | 179.5° | 180.0° |
| N5 | C10 | N2 | C11 | 0.3° | 0.0° |
| N5 | C10 | N1 | H1 | 156.5° | 3.2° |
| C3 | C2 | C9 | O1 | 179.7° | 179.5° |
| C3 | C2 | C9 | N1 | 179.7° | 179.8° |
| C3 | C2 | O1 | C1 | 3.9° | 0.1° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| N3 | C11 | N2 | C10 | 0.2° | 0.0° |
| N3 | C11 | N2 | H16 | 180.0° | 180.0° |
| C2 | C9 | N1 | C10 | 147.1° | 146.3° |
| C9 | C2 | O1 | C1 | 176.4° | 179.4° |
| C2 | C9 | N1 | H1 | 32.9° | 33.9° |
| C2 | C9 | C8 | H4 | 179.5° | 179.7° |
| C9 | C2 | C3 | H20 | 179.9° | 179.4° |
| N1 | C9 | C2 | O1 | 0.7° | 0.3° |
| C9 | N1 | C10 | H1 | 180.0° | 179.8° |
| C9 | N1 | C10 | N2 | 157.0° | 2.9° |
| N1 | C9 | C8 | H4 | 0.3° | 0.0° |
| C2 | O1 | C1 | H13 | 180.0° | 60.0° |
| C2 | O1 | C1 | H14 | 60.0° | 60.0° |
| C2 | O1 | C1 | H15 | 60.0° | 180.0° |
| O1 | C2 | C3 | H20 | 0.2° | 0.1° |
| N1 | C10 | N2 | C11 | 179.8° | 180.0° |
| N2 | C10 | N1 | H1 | 23.0° | 176.8° |
| C10 | N2 | C11 | H16 | 179.8° | 179.9° |
| O1 | C1 | H13 | H14 | 120.0° | 120.0° |
| O1 | C1 | H13 | H15 | 120.0° | 120.1° |
| O1 | C1 | H14 | H15 | 120.0° | 120.1° |
| H2 | C4 | C5 | H3 | 0.1° | 0.3° |
| H2 | C4 | C3 | H20 | 0.1° | 0.1° |
| H3 | C5 | C8 | H4 | 0.2° | 0.0° |
| H5 | C15 | C14 | H17 | 0.1° | 0.0° |
| H5 | C15 | C16 | H18 | 0.0° | 0.0° |
| H6 | C17 | C16 | H18 | 0.2° | 0.0° |
| H7 | C20 | H8 | H9 | 120.0° | 120.0° |
| H7 | C20 | C19 | H19 | 62.8° | 65.0° |
| H8 | C20 | C19 | H19 | 57.2° | 55.0° |
| H9 | C20 | C19 | H19 | 177.2° | 175.1° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H10 | C21 | C19 | H19 | 55.7° | 180.0° |
| H11 | C21 | C19 | H19 | 64.3° | 60.0° |
| H12 | C21 | C19 | H19 | 175.7° | 60.1° |
| H13 | C1 | H14 | H15 | 120.0° | 119.9° |
