JSL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| N13 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| N13 | C12 | sing | 1.33Å | 1.32Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.32Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| N11 | C12 | sing | 1.38Å | 1.46Å | |
| N11 | C10 | sing | 1.40Å | 1.46Å | |
| C12 | N30 | doub | 1.33Å | 1.32Å | Aromatic |
| N15 | C16 | doub | 1.33Å | 1.32Å | Aromatic |
| C03 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| N30 | C16 | sing | 1.33Å | 1.32Å | Aromatic |
| C16 | N17 | sing | 1.38Å | 1.46Å | |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | O06 | sing | 1.36Å | 1.40Å | |
| N17 | C18 | sing | 1.40Å | 1.46Å | |
| O29 | S24 | doub | 1.42Å | 1.65Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| O06 | C07 | sing | 1.43Å | 1.40Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | S24 | sing | 1.81Å | 1.81Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| S24 | C23 | sing | 1.76Å | 1.81Å | |
| S24 | O25 | doub | 1.42Å | 1.65Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| N11 | H22 | sing | 0.97Å | 1.00Å | |
| N17 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 113.9° | 117.0° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| O02 | C01 | H10 | 109.5° | 109.4° |
| C14 | N13 | C12 | 119.4° | 120.1° |
| N13 | C14 | N15 | 120.9° | 120.2° |
| N13 | C14 | H17 | 119.5° | 119.9° |
| N13 | C12 | N11 | 119.2° | 120.1° |
| N13 | C12 | N30 | 119.3° | 119.9° |
| C14 | N15 | C16 | 120.0° | 120.1° |
| N15 | C14 | H17 | 119.6° | 119.9° |
| O02 | C03 | C10 | 119.8° | 120.1° |
| O02 | C03 | C04 | 120.2° | 120.1° |
| C12 | N11 | C10 | 123.8° | 120.0° |
| N11 | C12 | N30 | 121.5° | 120.1° |
| C12 | N11 | H22 | 118.1° | 120.1° |
| N11 | C10 | C03 | 118.9° | 120.0° |
| N11 | C10 | C09 | 121.7° | 120.0° |
| C10 | N11 | H22 | 118.1° | 120.0° |
| C12 | N30 | C16 | 121.5° | 119.9° |
| N15 | C16 | N30 | 118.9° | 119.9° |
| N15 | C16 | N17 | 119.5° | 120.0° |
| C10 | C03 | C04 | 119.9° | 119.9° |
| C03 | C10 | C09 | 119.3° | 120.0° |
| C03 | C04 | C05 | 120.8° | 120.0° |
| C03 | C04 | H11 | 119.6° | 120.0° |
| C10 | C09 | C08 | 120.6° | 120.0° |
| C10 | C09 | H16 | 119.7° | 120.0° |
| N30 | C16 | N17 | 121.6° | 120.1° |
| C16 | N17 | C18 | 124.7° | 120.0° |
| C16 | N17 | H23 | 117.6° | 119.9° |
| C04 | C05 | C08 | 119.4° | 120.1° |
| C04 | C05 | O06 | 120.0° | 120.0° |
| C05 | C04 | H11 | 119.6° | 120.0° |
| C09 | C08 | C05 | 119.9° | 120.1° |
| C09 | C08 | H15 | 120.0° | 120.0° |
| C08 | C09 | H16 | 119.7° | 120.0° |
| C08 | C05 | O06 | 120.6° | 120.0° |
| C05 | C08 | H15 | 120.0° | 119.9° |
| C05 | O06 | C07 | 114.6° | 117.0° |
| N17 | C18 | C19 | 122.7° | 120.1° |
| N17 | C18 | C23 | 118.3° | 120.1° |
| C18 | N17 | H23 | 117.7° | 120.0° |
| O29 | S24 | C26 | 110.3° | 110.5° |
| O29 | S24 | C23 | 109.2° | 104.3° |
| O29 | S24 | O25 | 109.8° | 121.0° |
| C27 | C26 | S24 | 109.9° | 109.5° |
| C27 | C26 | C28 | 112.1° | 109.5° |
| C27 | C26 | H4 | 109.7° | 109.5° |
| C26 | C27 | H19 | 109.5° | 109.4° |
| C26 | C27 | H20 | 109.5° | 109.4° |
| C26 | C27 | H21 | 109.4° | 109.5° |
| O06 | C07 | H12 | 109.5° | 109.5° |
| O06 | C07 | H13 | 109.5° | 109.5° |
| O06 | C07 | H14 | 109.5° | 109.5° |
| C19 | C18 | C23 | 119.0° | 119.9° |
| C18 | C19 | C20 | 120.6° | 119.9° |
| C18 | C19 | H18 | 119.7° | 120.1° |
| C18 | C23 | S24 | 119.0° | 120.1° |
| C18 | C23 | C22 | 120.6° | 119.9° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H1 | 120.0° | 120.0° |
| C20 | C19 | H18 | 119.7° | 120.0° |
| S24 | C26 | C28 | 108.9° | 109.4° |
| C26 | S24 | C23 | 106.7° | 104.4° |
| C26 | S24 | O25 | 110.3° | 110.5° |
| S24 | C26 | H4 | 106.4° | 109.5° |
| C28 | C26 | H4 | 109.7° | 109.5° |
| C26 | C28 | H5 | 109.5° | 109.5° |
| C26 | C28 | H6 | 109.5° | 109.5° |
| C26 | C28 | H7 | 109.5° | 109.5° |
| C23 | S24 | O25 | 110.5° | 104.3° |
| S24 | C23 | C22 | 120.4° | 120.0° |
| C23 | C22 | C21 | 120.3° | 120.1° |
| C23 | C22 | H3 | 119.8° | 120.0° |
| C20 | C21 | C22 | 119.4° | 120.1° |
| C21 | C20 | H1 | 120.0° | 119.9° |
| C20 | C21 | H2 | 120.3° | 119.9° |
| C22 | C21 | H2 | 120.3° | 120.0° |
| C21 | C22 | H3 | 119.9° | 120.0° |
| H5 | C28 | H6 | 109.5° | 109.5° |
| H5 | C28 | H7 | 109.4° | 109.5° |
| H6 | C28 | H7 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.5° |
| H12 | C07 | H14 | 109.5° | 109.4° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H19 | C27 | H20 | 109.5° | 109.5° |
| H19 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C10 | 122.7° | 180.0° |
| C01 | O02 | C03 | C04 | 57.9° | 0.1° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H10 | 120.0° | 120.0° |
| O02 | C01 | H9 | H10 | 120.0° | 120.0° |
| N13 | C14 | N15 | H17 | 180.0° | 179.8° |
| C14 | N13 | C12 | N11 | 179.5° | 179.7° |
| C14 | N13 | C12 | N30 | 0.3° | 0.1° |
| N13 | C14 | N15 | C16 | 0.1° | 0.2° |
| C12 | N13 | C14 | N15 | 0.0° | 0.0° |
| N13 | C12 | N11 | N30 | 179.2° | 179.6° |
| N13 | C12 | N11 | C10 | 170.0° | 6.7° |
| N13 | C12 | N30 | C16 | 0.7° | 0.3° |
| C12 | N13 | C14 | H17 | 180.0° | 179.8° |
| N13 | C12 | N11 | H22 | 10.0° | 173.3° |
| C14 | N15 | C16 | N30 | 0.2° | 0.4° |
| C14 | N15 | C16 | N17 | 179.8° | 180.0° |
| O02 | C03 | C10 | N11 | 0.6° | 0.3° |
| O02 | C03 | C10 | C04 | 179.4° | 179.9° |
| O02 | C03 | C10 | C09 | 179.7° | 179.9° |
| O02 | C03 | C04 | C05 | 179.9° | 179.9° |
| C03 | O02 | C01 | H8 | 180.0° | 180.0° |
| C03 | O02 | C01 | H9 | 60.0° | 59.9° |
| C03 | O02 | C01 | H10 | 60.0° | 60.1° |
| O02 | C03 | C04 | H11 | 0.0° | 0.1° |
| C12 | N11 | C10 | H22 | 180.0° | 180.0° |
| C12 | N11 | C10 | C03 | 141.8° | 152.8° |
| C12 | N11 | C10 | C09 | 39.1° | 26.9° |
| N11 | C12 | N30 | C16 | 179.8° | 180.0° |
| C10 | N11 | C12 | N30 | 10.8° | 173.7° |
| N11 | C10 | C03 | C09 | 179.1° | 179.7° |
| N11 | C10 | C03 | C04 | 180.0° | 179.8° |
| N11 | C10 | C09 | C08 | 179.8° | 179.8° |
| N11 | C10 | C09 | H16 | 0.2° | 0.2° |
| C12 | N30 | C16 | N15 | 0.6° | 0.5° |
| C12 | N30 | C16 | N17 | 179.9° | 180.0° |
| N30 | C12 | N11 | H22 | 169.2° | 6.3° |
| N15 | C16 | N30 | N17 | 179.5° | 179.5° |
| N15 | C16 | N17 | C18 | 162.4° | 4.1° |
| C16 | N15 | C14 | H17 | 179.9° | 180.0° |
| N15 | C16 | N17 | H23 | 17.6° | 175.9° |
| C10 | C03 | C04 | C05 | 0.7° | 0.0° |
| C03 | C10 | C09 | C08 | 1.1° | 0.0° |
| C10 | C03 | C04 | H11 | 179.3° | 180.0° |
| C03 | C10 | C09 | H16 | 178.9° | 180.0° |
| C03 | C10 | N11 | H22 | 38.2° | 27.1° |
| C04 | C03 | C10 | C09 | 0.9° | 0.0° |
| C03 | C04 | C05 | H11 | 180.0° | 180.0° |
| C03 | C04 | C05 | C08 | 0.6° | 0.0° |
| C03 | C04 | C05 | O06 | 179.8° | 180.0° |
| C10 | C09 | C08 | H16 | 180.0° | 180.0° |
| C10 | C09 | C08 | C05 | 1.1° | 0.0° |
| C10 | C09 | C08 | H15 | 178.9° | 179.9° |
| C09 | C10 | N11 | H22 | 140.9° | 153.1° |
| N30 | C16 | N17 | C18 | 18.1° | 175.4° |
| N30 | C16 | N17 | H23 | 161.9° | 4.6° |
| C16 | N17 | C18 | H23 | 180.0° | 179.9° |
| C16 | N17 | C18 | C19 | 21.4° | 24.2° |
| C16 | N17 | C18 | C23 | 159.4° | 155.3° |
| C04 | C05 | C08 | C09 | 0.8° | 0.0° |
| C04 | C05 | C08 | O06 | 179.6° | 180.0° |
| C04 | C05 | O06 | C07 | 158.2° | 180.0° |
| C04 | C05 | C08 | H15 | 179.2° | 179.9° |
| C09 | C08 | C05 | H15 | 180.0° | 180.0° |
| C09 | C08 | C05 | O06 | 179.6° | 180.0° |
| C08 | C05 | O06 | C07 | 21.4° | 0.0° |
| C08 | C05 | C04 | H11 | 179.4° | 180.0° |
| C05 | C08 | C09 | H16 | 178.9° | 180.0° |
| O06 | C05 | C04 | H11 | 0.2° | 0.0° |
| C05 | O06 | C07 | H12 | 180.0° | 60.0° |
| C05 | O06 | C07 | H13 | 60.0° | 60.0° |
| C05 | O06 | C07 | H14 | 60.0° | 180.0° |
| O06 | C05 | C08 | H15 | 0.4° | 0.1° |
| N17 | C18 | C19 | C23 | 179.1° | 179.5° |
| N17 | C18 | C19 | C20 | 179.8° | 180.0° |
| N17 | C18 | C23 | S24 | 0.8° | 0.5° |
| N17 | C18 | C23 | C22 | 179.9° | 179.7° |
| N17 | C18 | C19 | H18 | 0.3° | 0.5° |
| O29 | S24 | C26 | C27 | 46.7° | 68.4° |
| O29 | S24 | C23 | C18 | 12.7° | 179.7° |
| O29 | S24 | C26 | C23 | 118.5° | 111.7° |
| O29 | S24 | C26 | O25 | 121.4° | 136.7° |
| O29 | S24 | C26 | C28 | 76.4° | 51.5° |
| O29 | S24 | C23 | O25 | 120.8° | 127.9° |
| O29 | S24 | C23 | C22 | 168.2° | 1.1° |
| O29 | S24 | C26 | H4 | 165.4° | 171.5° |
| C27 | C26 | S24 | C28 | 123.2° | 120.0° |
| C27 | C26 | S24 | H4 | 118.7° | 120.1° |
| C27 | C26 | C28 | H4 | 122.1° | 120.1° |
| C27 | C26 | S24 | C23 | 71.8° | 179.9° |
| C27 | C26 | S24 | O25 | 168.1° | 68.3° |
| C27 | C26 | C28 | H5 | 180.0° | 175.4° |
| C27 | C26 | C28 | H6 | 60.0° | 55.3° |
| C27 | C26 | C28 | H7 | 60.0° | 64.7° |
| C26 | C27 | H19 | H20 | 120.0° | 119.9° |
| C26 | C27 | H19 | H21 | 120.0° | 120.0° |
| C26 | C27 | H20 | H21 | 120.0° | 120.0° |
| O06 | C07 | H12 | H13 | 120.0° | 120.0° |
| O06 | C07 | H12 | H14 | 120.0° | 120.0° |
| O06 | C07 | H13 | H14 | 120.0° | 120.0° |
| C18 | C19 | C20 | H18 | 180.0° | 179.5° |
| C19 | C18 | C23 | S24 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 0.9° | 0.8° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | H1 | 179.8° | 179.7° |
| C19 | C18 | N17 | H23 | 158.6° | 155.8° |
| C23 | C18 | C19 | C20 | 0.6° | 0.5° |
| C18 | C23 | S24 | C26 | 106.5° | 63.6° |
| C18 | C23 | S24 | C22 | 179.1° | 179.2° |
| C18 | C23 | S24 | O25 | 133.6° | 52.4° |
| C18 | C23 | C22 | C21 | 0.8° | 0.5° |
| C18 | C23 | C22 | H3 | 179.2° | 179.4° |
| C23 | C18 | C19 | H18 | 179.4° | 180.0° |
| C23 | C18 | N17 | H23 | 20.6° | 24.7° |
| C19 | C20 | C21 | H1 | 180.0° | 179.6° |
| C19 | C20 | C21 | C22 | 0.1° | 0.4° |
| C19 | C20 | C21 | H2 | 179.8° | 179.8° |
| S24 | C26 | C28 | H4 | 116.1° | 120.0° |
| C26 | S24 | C23 | O25 | 119.9° | 116.0° |
| C26 | S24 | C23 | C22 | 72.6° | 117.2° |
| S24 | C26 | C28 | H5 | 58.1° | 55.4° |
| S24 | C26 | C28 | H6 | 178.1° | 64.7° |
| S24 | C26 | C28 | H7 | 61.9° | 175.4° |
| S24 | C26 | C27 | H19 | 180.0° | 60.0° |
| S24 | C26 | C27 | H20 | 60.0° | 180.0° |
| S24 | C26 | C27 | H21 | 60.0° | 60.0° |
| C28 | C26 | S24 | C23 | 165.0° | 60.1° |
| C28 | C26 | S24 | O25 | 45.0° | 171.8° |
| C26 | C28 | H5 | H6 | 120.0° | 120.0° |
| C26 | C28 | H5 | H7 | 120.0° | 120.0° |
| C26 | C28 | H6 | H7 | 120.0° | 120.0° |
| C28 | C26 | C27 | H19 | 58.7° | 180.0° |
| C28 | C26 | C27 | H20 | 178.7° | 60.1° |
| C28 | C26 | C27 | H21 | 61.3° | 59.9° |
| S24 | C23 | C22 | C21 | 179.9° | 179.7° |
| S24 | C23 | C22 | H3 | 0.1° | 0.2° |
| C23 | S24 | C26 | H4 | 46.9° | 59.8° |
| O25 | S24 | C23 | C22 | 47.4° | 126.8° |
| O25 | S24 | C26 | H4 | 73.2° | 51.8° |
| C23 | C22 | C21 | C20 | 0.4° | 0.1° |
| C23 | C22 | C21 | H3 | 180.0° | 179.9° |
| C23 | C22 | C21 | H2 | 179.6° | 179.9° |
| C20 | C21 | C22 | H2 | 180.0° | 179.8° |
| C20 | C21 | C22 | H3 | 179.6° | 180.0° |
| C21 | C20 | C19 | H18 | 179.8° | 179.4° |
| C22 | C21 | C20 | H1 | 179.9° | 180.0° |
| H1 | C20 | C21 | H2 | 0.1° | 0.2° |
| H1 | C20 | C19 | H18 | 0.2° | 0.2° |
| H2 | C21 | C22 | H3 | 0.4° | 0.2° |
| H4 | C26 | C28 | H5 | 57.9° | 64.6° |
| H4 | C26 | C28 | H6 | 62.1° | 175.4° |
| H4 | C26 | C28 | H7 | 177.9° | 55.4° |
| H4 | C26 | C27 | H19 | 63.4° | 60.0° |
| H4 | C26 | C27 | H20 | 56.6° | 59.9° |
| H4 | C26 | C27 | H21 | 176.6° | 179.9° |
| H5 | C28 | H6 | H7 | 120.0° | 120.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H12 | C07 | H13 | H14 | 120.0° | 120.0° |
| H15 | C08 | C09 | H16 | 1.1° | 0.1° |
| H19 | C27 | H20 | H21 | 120.0° | 120.1° |
