JT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O1 | sing | 1.43Å | 1.40Å | |
| N3 | C6 | doub | 1.32Å | 1.24Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.43Å | Aromatic |
| O1 | C14 | sing | 1.36Å | 1.38Å | |
| C6 | N2 | sing | 1.32Å | 1.43Å | Aromatic |
| N5 | C7 | sing | 1.38Å | 1.44Å | |
| N5 | C9 | sing | 1.40Å | 1.45Å | |
| C7 | N4 | doub | 1.33Å | 1.26Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.31Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.52Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.52Å | Aromatic |
| N2 | C5 | doub | 1.33Å | 1.25Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.31Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.45Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.43Å | |
| C10 | C11 | doub | 1.39Å | 1.31Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.52Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.39Å | |
| N1 | C4 | sing | 1.40Å | 1.45Å | |
| C16 | C8 | sing | 1.53Å | 1.53Å | |
| O4 | C20 | sing | 1.43Å | 1.40Å | |
| O3 | S1 | doub | 1.42Å | 1.45Å | |
| C4 | C3 | doub | 1.39Å | 1.53Å | Aromatic |
| C4 | C27 | sing | 1.39Å | 1.31Å | Aromatic |
| C8 | S1 | sing | 1.81Å | 1.81Å | |
| C8 | C1 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.32Å | Aromatic |
| S1 | C27 | sing | 1.76Å | 1.80Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| C27 | C28 | doub | 1.38Å | 1.52Å | Aromatic |
| C2 | C29 | doub | 1.38Å | 1.52Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.31Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C29 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O1 | C14 | 118.4° | 117.0° |
| O1 | C15 | H11 | 109.5° | 109.5° |
| O1 | C15 | H12 | 109.4° | 109.5° |
| O1 | C15 | H13 | 109.5° | 109.4° |
| C6 | N3 | C7 | 120.1° | 120.1° |
| N3 | C6 | N2 | 120.2° | 120.1° |
| N3 | C6 | H20 | 119.9° | 119.9° |
| N3 | C7 | N5 | 115.0° | 120.0° |
| N3 | C7 | N4 | 120.7° | 119.9° |
| O1 | C14 | C9 | 117.2° | 120.0° |
| O1 | C14 | C13 | 122.7° | 120.0° |
| C6 | N2 | C5 | 120.3° | 120.1° |
| N2 | C6 | H20 | 119.9° | 119.9° |
| C7 | N5 | C9 | 125.1° | 120.0° |
| N5 | C7 | N4 | 124.3° | 120.1° |
| C7 | N5 | H23 | 117.5° | 120.0° |
| N5 | C9 | C14 | 116.9° | 120.0° |
| N5 | C9 | C10 | 122.8° | 120.1° |
| C9 | N5 | H23 | 117.5° | 120.0° |
| C7 | N4 | C5 | 118.8° | 119.8° |
| C9 | C14 | C13 | 120.1° | 119.9° |
| C14 | C9 | C10 | 120.3° | 119.9° |
| C14 | C13 | C12 | 119.8° | 120.1° |
| C14 | C13 | H10 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.6° | 119.9° |
| C9 | C10 | H8 | 120.2° | 120.0° |
| N2 | C5 | N4 | 119.9° | 119.9° |
| N2 | C5 | N1 | 116.9° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.1° |
| C13 | C12 | H9 | 120.0° | 119.9° |
| C12 | C13 | H10 | 120.1° | 119.9° |
| N4 | C5 | N1 | 123.2° | 120.0° |
| C5 | N1 | C4 | 124.7° | 120.0° |
| C5 | N1 | H22 | 117.7° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C10 | C11 | O4 | 119.5° | 120.0° |
| C11 | C10 | H8 | 120.2° | 120.1° |
| C12 | C11 | O4 | 120.4° | 120.0° |
| C11 | C12 | H9 | 120.0° | 119.9° |
| C11 | O4 | C20 | 115.2° | 117.0° |
| N1 | C4 | C3 | 122.9° | 120.0° |
| N1 | C4 | C27 | 117.5° | 120.1° |
| C4 | N1 | H22 | 117.6° | 120.0° |
| C16 | C8 | S1 | 112.2° | 109.5° |
| C16 | C8 | C1 | 112.1° | 109.5° |
| C8 | C16 | H14 | 109.5° | 109.5° |
| C8 | C16 | H15 | 109.5° | 109.5° |
| C8 | C16 | H16 | 109.5° | 109.5° |
| C16 | C8 | H21 | 108.2° | 109.5° |
| O4 | C20 | H17 | 109.5° | 109.4° |
| O4 | C20 | H18 | 109.5° | 109.4° |
| O4 | C20 | H19 | 109.5° | 109.5° |
| O3 | S1 | C8 | 107.4° | 110.5° |
| O3 | S1 | C27 | 113.6° | 104.3° |
| O3 | S1 | O2 | 105.0° | 121.1° |
| C3 | C4 | C27 | 119.6° | 119.9° |
| C4 | C3 | C2 | 119.5° | 119.9° |
| C4 | C3 | H5 | 120.2° | 120.0° |
| C4 | C27 | S1 | 120.5° | 120.0° |
| C4 | C27 | C28 | 120.8° | 119.9° |
| S1 | C8 | C1 | 110.1° | 109.5° |
| C8 | S1 | C27 | 111.7° | 104.4° |
| C8 | S1 | O2 | 110.6° | 110.6° |
| S1 | C8 | H21 | 105.4° | 109.5° |
| C8 | C1 | H1 | 109.5° | 109.5° |
| C8 | C1 | H2 | 109.4° | 109.5° |
| C8 | C1 | H3 | 109.4° | 109.5° |
| C1 | C8 | H21 | 108.6° | 109.4° |
| C3 | C2 | C29 | 120.5° | 120.1° |
| C3 | C2 | H4 | 119.8° | 120.0° |
| C2 | C3 | H5 | 120.3° | 120.0° |
| C27 | S1 | O2 | 108.4° | 104.3° |
| S1 | C27 | C28 | 118.7° | 120.0° |
| C27 | C28 | C29 | 120.0° | 120.1° |
| C27 | C28 | H7 | 120.0° | 119.9° |
| C2 | C29 | C28 | 119.6° | 120.1° |
| C29 | C2 | H4 | 119.8° | 119.9° |
| C2 | C29 | H6 | 120.2° | 120.0° |
| C28 | C29 | H6 | 120.2° | 119.9° |
| C29 | C28 | H7 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.4° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H14 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H17 | C20 | H19 | 109.4° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O1 | C14 | C9 | 172.8° | 180.0° |
| C15 | O1 | C14 | C13 | 7.4° | 0.5° |
| O1 | C15 | H11 | H12 | 120.0° | 120.0° |
| O1 | C15 | H11 | H13 | 120.0° | 120.0° |
| O1 | C15 | H12 | H13 | 120.0° | 119.9° |
| N3 | C6 | N2 | H20 | 180.0° | 179.9° |
| C6 | N3 | C7 | N5 | 178.9° | 179.7° |
| C6 | N3 | C7 | N4 | 0.9° | 0.2° |
| N3 | C6 | N2 | C5 | 0.7° | 0.1° |
| C7 | N3 | C6 | N2 | 0.4° | 0.3° |
| N3 | C7 | N5 | N4 | 179.8° | 179.9° |
| N3 | C7 | N5 | C9 | 172.7° | 6.5° |
| N3 | C7 | N4 | C5 | 0.3° | 0.0° |
| C7 | N3 | C6 | H20 | 179.6° | 179.8° |
| N3 | C7 | N5 | H23 | 7.3° | 173.5° |
| O1 | C14 | C9 | N5 | 0.8° | 0.0° |
| O1 | C14 | C9 | C13 | 179.8° | 179.5° |
| O1 | C14 | C9 | C10 | 179.0° | 180.0° |
| O1 | C14 | C13 | C12 | 179.7° | 179.8° |
| O1 | C14 | C13 | H10 | 0.3° | 0.3° |
| C14 | O1 | C15 | H11 | 180.0° | 60.0° |
| C14 | O1 | C15 | H12 | 60.0° | 60.0° |
| C14 | O1 | C15 | H13 | 60.0° | 180.0° |
| C6 | N2 | C5 | N4 | 1.2° | 0.2° |
| C6 | N2 | C5 | N1 | 179.5° | 179.9° |
| C7 | N5 | C9 | H23 | 180.0° | 179.9° |
| C7 | N5 | C9 | C14 | 152.9° | 151.8° |
| C7 | N5 | C9 | C10 | 29.0° | 28.2° |
| N5 | C7 | N4 | C5 | 179.5° | 180.0° |
| C9 | N5 | C7 | N4 | 7.5° | 173.5° |
| N5 | C9 | C14 | C10 | 178.2° | 180.0° |
| N5 | C9 | C14 | C13 | 179.4° | 179.5° |
| N5 | C9 | C10 | C11 | 179.4° | 179.5° |
| N5 | C9 | C10 | H8 | 0.6° | 0.2° |
| C7 | N4 | C5 | N2 | 0.8° | 0.3° |
| C7 | N4 | C5 | N1 | 178.9° | 180.0° |
| N4 | C7 | N5 | H23 | 172.5° | 6.4° |
| C9 | C14 | C13 | C12 | 0.6° | 0.3° |
| C14 | C9 | C10 | C11 | 1.4° | 0.5° |
| C14 | C9 | C10 | H8 | 178.6° | 179.8° |
| C9 | C14 | C13 | H10 | 179.5° | 179.8° |
| C14 | C9 | N5 | H23 | 27.1° | 28.3° |
| C13 | C14 | C9 | C10 | 1.2° | 0.5° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.8° | 0.3° |
| C9 | C10 | C11 | O4 | 179.0° | 179.7° |
| C10 | C9 | N5 | H23 | 151.0° | 151.7° |
| N2 | C5 | N4 | N1 | 178.2° | 179.7° |
| N2 | C5 | N1 | C4 | 164.4° | 0.9° |
| C5 | N2 | C6 | H20 | 179.4° | 180.0° |
| N2 | C5 | N1 | H22 | 15.6° | 179.1° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | O4 | 179.6° | 180.0° |
| N4 | C5 | N1 | C4 | 17.4° | 179.4° |
| N4 | C5 | N1 | H22 | 162.6° | 0.6° |
| C5 | N1 | C4 | H22 | 180.0° | 180.0° |
| C5 | N1 | C4 | C3 | 18.2° | 32.7° |
| C5 | N1 | C4 | C27 | 162.3° | 147.3° |
| C10 | C11 | C12 | O4 | 179.7° | 180.0° |
| C10 | C11 | O4 | C20 | 158.8° | 180.0° |
| C10 | C11 | C12 | H9 | 179.9° | 180.0° |
| C12 | C11 | O4 | C20 | 20.9° | 0.1° |
| C12 | C11 | C10 | H8 | 179.2° | 180.0° |
| C11 | C12 | C13 | H10 | 179.9° | 179.9° |
| O4 | C11 | C10 | H8 | 1.0° | 0.0° |
| O4 | C11 | C12 | H9 | 0.4° | 0.0° |
| C11 | O4 | C20 | H17 | 180.0° | 60.0° |
| C11 | O4 | C20 | H18 | 60.0° | 180.0° |
| C11 | O4 | C20 | H19 | 60.0° | 60.0° |
| N1 | C4 | C3 | C27 | 179.5° | 180.0° |
| N1 | C4 | C3 | C2 | 179.6° | 180.0° |
| N1 | C4 | C27 | S1 | 1.1° | 0.0° |
| N1 | C4 | C27 | C28 | 179.2° | 179.7° |
| N1 | C4 | C3 | H5 | 0.5° | 0.0° |
| C16 | C8 | S1 | O3 | 84.5° | 67.2° |
| C16 | C8 | S1 | C1 | 125.5° | 120.0° |
| C16 | C8 | S1 | H21 | 117.6° | 120.0° |
| C16 | C8 | C1 | H21 | 119.5° | 120.0° |
| C16 | C8 | S1 | C27 | 40.7° | 178.8° |
| C16 | C8 | S1 | O2 | 161.5° | 69.6° |
| C16 | C8 | C1 | H1 | 180.0° | 55.1° |
| C16 | C8 | C1 | H2 | 60.0° | 175.1° |
| C16 | C8 | C1 | H3 | 60.0° | 64.9° |
| C8 | C16 | H14 | H15 | 120.0° | 120.0° |
| C8 | C16 | H14 | H16 | 120.0° | 120.1° |
| C8 | C16 | H15 | H16 | 120.0° | 120.0° |
| O4 | C20 | H17 | H18 | 120.0° | 119.9° |
| O4 | C20 | H17 | H19 | 120.0° | 120.0° |
| O4 | C20 | H18 | H19 | 120.0° | 120.0° |
| O3 | S1 | C27 | C4 | 28.4° | 51.1° |
| O3 | S1 | C8 | C27 | 125.2° | 111.6° |
| O3 | S1 | C8 | O2 | 114.0° | 136.8° |
| O3 | S1 | C8 | C1 | 150.0° | 172.8° |
| O3 | S1 | C27 | O2 | 116.3° | 127.9° |
| O3 | S1 | C27 | C28 | 151.8° | 128.6° |
| O3 | S1 | C8 | H21 | 33.1° | 52.8° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C3 | C4 | C27 | S1 | 179.4° | 180.0° |
| C3 | C4 | C27 | C28 | 0.3° | 0.3° |
| C4 | C3 | C2 | C29 | 0.2° | 0.1° |
| C4 | C3 | C2 | H4 | 179.8° | 179.7° |
| C3 | C4 | N1 | H22 | 161.8° | 147.4° |
| C4 | C27 | S1 | C8 | 93.2° | 64.9° |
| C27 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C27 | S1 | C28 | 179.8° | 179.7° |
| C4 | C27 | S1 | O2 | 144.7° | 179.0° |
| C4 | C27 | C28 | C29 | 0.7° | 0.5° |
| C27 | C4 | C3 | H5 | 179.9° | 180.0° |
| C4 | C27 | C28 | H7 | 179.3° | 180.0° |
| C27 | C4 | N1 | H22 | 17.7° | 32.7° |
| S1 | C8 | C1 | H21 | 114.9° | 120.0° |
| C8 | S1 | C27 | O2 | 122.1° | 116.1° |
| C8 | S1 | C27 | C28 | 86.6° | 115.4° |
| S1 | C8 | C1 | H1 | 54.4° | 175.0° |
| S1 | C8 | C1 | H2 | 65.6° | 64.9° |
| S1 | C8 | C1 | H3 | 174.4° | 55.1° |
| S1 | C8 | C16 | H14 | 180.0° | 60.0° |
| S1 | C8 | C16 | H15 | 60.0° | 180.0° |
| S1 | C8 | C16 | H16 | 60.0° | 60.1° |
| C1 | C8 | S1 | C27 | 84.9° | 61.2° |
| C1 | C8 | S1 | O2 | 36.0° | 50.4° |
| C8 | C1 | H1 | H2 | 120.0° | 120.1° |
| C8 | C1 | H1 | H3 | 120.0° | 120.0° |
| C8 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C8 | C16 | H14 | 55.5° | 180.0° |
| C1 | C8 | C16 | H15 | 64.5° | 60.0° |
| C1 | C8 | C16 | H16 | 175.5° | 59.9° |
| C3 | C2 | C29 | H4 | 180.0° | 179.7° |
| C3 | C2 | C29 | C28 | 0.2° | 0.3° |
| C3 | C2 | C29 | H6 | 179.8° | 179.7° |
| S1 | C27 | C28 | C29 | 179.1° | 179.8° |
| S1 | C27 | C28 | H7 | 0.9° | 0.3° |
| C27 | S1 | C8 | H21 | 158.2° | 58.8° |
| O2 | S1 | C27 | C28 | 35.5° | 0.7° |
| O2 | S1 | C8 | H21 | 80.9° | 170.4° |
| C27 | C28 | C29 | C2 | 0.6° | 0.5° |
| C27 | C28 | C29 | H7 | 180.0° | 179.5° |
| C27 | C28 | C29 | H6 | 179.4° | 179.5° |
| C2 | C29 | C28 | H6 | 180.0° | 180.0° |
| C29 | C2 | C3 | H5 | 179.8° | 180.0° |
| C2 | C29 | C28 | H7 | 179.4° | 180.0° |
| C28 | C29 | C2 | H4 | 179.8° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C8 | H21 | 60.5° | 65.0° |
| H2 | C1 | C8 | H21 | 179.5° | 55.1° |
| H3 | C1 | C8 | H21 | 59.5° | 175.1° |
| H4 | C2 | C3 | H5 | 0.1° | 0.4° |
| H4 | C2 | C29 | H6 | 0.2° | 0.0° |
| H6 | C29 | C28 | H7 | 0.6° | 0.0° |
| H9 | C12 | C13 | H10 | 0.0° | 0.1° |
| H11 | C15 | H12 | H13 | 120.0° | 120.1° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
| H14 | C16 | C8 | H21 | 64.2° | 60.0° |
| H15 | C16 | C8 | H21 | 175.8° | 60.0° |
| H16 | C16 | C8 | H21 | 55.8° | 179.9° |
| H17 | C20 | H18 | H19 | 120.0° | 120.1° |
