JLE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| O30 | C28 | doub | 1.21Å | 1.23Å | |
| C11 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | O29 | sing | 1.34Å | 1.24Å | |
| C28 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | N19 | sing | 1.46Å | 1.49Å | |
| C13 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | N18 | sing | 1.38Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| N19 | C4 | sing | 1.38Å | 1.39Å | |
| N18 | C17 | sing | 1.37Å | 1.34Å | Aromatic |
| C10 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C15 | C16 | sing | 1.46Å | 1.39Å | Aromatic |
| C4 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C5 | sing | 1.46Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.33Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C31 | sing | 1.51Å | 1.51Å | |
| C8 | S7 | sing | 1.75Å | 1.74Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| C6 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.70Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| O29 | H15 | sing | 0.97Å | 0.95Å | |
| N19 | H16 | sing | 0.97Å | 1.00Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| N18 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 108.7° | 109.5° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C21 | C22 | C27 | 118.9° | 120.0° |
| C22 | C21 | H5 | 109.7° | 109.5° |
| C22 | C21 | H6 | 109.7° | 109.4° |
| C21 | C20 | C28 | 104.3° | 109.5° |
| C21 | C20 | N19 | 109.2° | 109.4° |
| C20 | C21 | H5 | 109.7° | 109.5° |
| C20 | C21 | H6 | 109.7° | 109.5° |
| C21 | C20 | H10 | 110.7° | 109.5° |
| C23 | C22 | C27 | 121.3° | 119.9° |
| C22 | C23 | C24 | 120.3° | 120.1° |
| C22 | C23 | H4 | 119.9° | 120.0° |
| C22 | C27 | C26 | 118.6° | 120.1° |
| C22 | C27 | H14 | 120.7° | 119.9° |
| C23 | C24 | C25 | 118.8° | 120.0° |
| C23 | C24 | H3 | 120.6° | 120.0° |
| C24 | C23 | H4 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.8° |
| C12 | C11 | C14 | 120.0° | 120.2° |
| C12 | C11 | H7 | 120.1° | 119.9° |
| C11 | C12 | H8 | 120.0° | 119.6° |
| C12 | C13 | C10 | 120.2° | 120.2° |
| C13 | C12 | H8 | 120.0° | 119.6° |
| C12 | C13 | H9 | 119.9° | 119.8° |
| C27 | C26 | C25 | 120.3° | 120.0° |
| C27 | C26 | H13 | 119.8° | 120.0° |
| C26 | C27 | H14 | 120.7° | 120.0° |
| O30 | C28 | O29 | 121.5° | 120.0° |
| O30 | C28 | C20 | 118.8° | 120.0° |
| C11 | C14 | N18 | 132.1° | 133.4° |
| C11 | C14 | C15 | 120.3° | 119.5° |
| C14 | C11 | H7 | 120.0° | 119.9° |
| C24 | C25 | C26 | 120.7° | 120.0° |
| C24 | C25 | H2 | 119.6° | 120.0° |
| C25 | C24 | H3 | 120.6° | 120.0° |
| C26 | C25 | H2 | 119.6° | 120.0° |
| C25 | C26 | H13 | 119.9° | 120.0° |
| O29 | C28 | C20 | 119.7° | 120.0° |
| C28 | O29 | H15 | 109.5° | 117.0° |
| C28 | C20 | N19 | 110.0° | 109.5° |
| C28 | C20 | H10 | 111.0° | 109.5° |
| C20 | N19 | C4 | 121.5° | 120.0° |
| N19 | C20 | H10 | 111.4° | 109.5° |
| C20 | N19 | H16 | 106.4° | 120.0° |
| C13 | C10 | C15 | 119.4° | 119.4° |
| C13 | C10 | C9 | 120.3° | 120.3° |
| C10 | C13 | H9 | 119.9° | 119.9° |
| N18 | C14 | C15 | 107.6° | 107.2° |
| C14 | N18 | C17 | 110.5° | 109.8° |
| C14 | N18 | H22 | 124.8° | 125.1° |
| C14 | C15 | C10 | 120.2° | 119.9° |
| C14 | C15 | C16 | 106.8° | 106.2° |
| N19 | C4 | N1 | 116.1° | 120.5° |
| N19 | C4 | C5 | 124.9° | 120.5° |
| C4 | N19 | H16 | 106.4° | 120.0° |
| N18 | C17 | C16 | 107.7° | 109.9° |
| N18 | C17 | H11 | 126.1° | 125.1° |
| C17 | N18 | H22 | 124.7° | 125.1° |
| C15 | C10 | C9 | 120.2° | 120.3° |
| C10 | C15 | C16 | 133.0° | 133.9° |
| C10 | C9 | C5 | 126.9° | 122.8° |
| C10 | C9 | C8 | 121.9° | 122.8° |
| C15 | C16 | C17 | 107.4° | 106.9° |
| C15 | C16 | H12 | 126.3° | 126.6° |
| N1 | C4 | C5 | 119.0° | 119.0° |
| C4 | N1 | C2 | 121.9° | 121.1° |
| C4 | C5 | C9 | 131.6° | 130.3° |
| C4 | C5 | C6 | 117.1° | 117.6° |
| C16 | C17 | H11 | 126.2° | 125.0° |
| C17 | C16 | H12 | 126.3° | 126.5° |
| N1 | C2 | N3 | 120.9° | 122.1° |
| N1 | C2 | H1 | 119.5° | 118.9° |
| C5 | C9 | C8 | 111.3° | 114.4° |
| C9 | C5 | C6 | 111.3° | 112.1° |
| C9 | C8 | C31 | 124.7° | 124.3° |
| C9 | C8 | S7 | 113.7° | 111.3° |
| C5 | C6 | N3 | 120.9° | 119.0° |
| C5 | C6 | S7 | 114.4° | 109.9° |
| C2 | N3 | C6 | 120.1° | 121.1° |
| N3 | C2 | H1 | 119.6° | 119.0° |
| C31 | C8 | S7 | 121.6° | 124.3° |
| C8 | C31 | C32 | 108.3° | 109.5° |
| C8 | C31 | H17 | 109.7° | 109.4° |
| C8 | C31 | H18 | 109.8° | 109.5° |
| C8 | S7 | C6 | 89.3° | 92.4° |
| C32 | C31 | H17 | 109.8° | 109.5° |
| C32 | C31 | H18 | 109.8° | 109.5° |
| C31 | C32 | H19 | 109.5° | 109.5° |
| C31 | C32 | H20 | 109.4° | 109.5° |
| C31 | C32 | H21 | 109.5° | 109.5° |
| N3 | C6 | S7 | 124.7° | 131.1° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H17 | C31 | H18 | 109.5° | 109.5° |
| H19 | C32 | H20 | 109.5° | 109.4° |
| H19 | C32 | H21 | 109.5° | 109.5° |
| H20 | C32 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H5 | 119.9° | 120.0° |
| C22 | C21 | C20 | H6 | 119.9° | 119.9° |
| C21 | C22 | C23 | C27 | 178.7° | 180.0° |
| C21 | C22 | C23 | C24 | 179.9° | 180.0° |
| C21 | C22 | C27 | C26 | 179.3° | 179.7° |
| C22 | C21 | C20 | C28 | 171.5° | 174.9° |
| C22 | C21 | C20 | N19 | 71.0° | 65.1° |
| C21 | C22 | C23 | H4 | 0.2° | 0.0° |
| C22 | C21 | H5 | H6 | 120.3° | 120.0° |
| C22 | C21 | C20 | H10 | 52.0° | 54.9° |
| C21 | C22 | C27 | H14 | 0.7° | 0.0° |
| C20 | C21 | C22 | C23 | 97.3° | 83.9° |
| C20 | C21 | C22 | C27 | 81.5° | 96.1° |
| C21 | C20 | C28 | O30 | 79.3° | 120.0° |
| C21 | C20 | C28 | O29 | 100.3° | 59.9° |
| C21 | C20 | C28 | N19 | 117.0° | 120.0° |
| C21 | C20 | C28 | H10 | 119.3° | 120.0° |
| C21 | C20 | N19 | H10 | 122.6° | 120.0° |
| C21 | C20 | N19 | C4 | 178.4° | 147.2° |
| C20 | C21 | H5 | H6 | 120.4° | 120.0° |
| C21 | C20 | N19 | H16 | 56.8° | 32.9° |
| C22 | C23 | C24 | H4 | 180.0° | 180.0° |
| C23 | C22 | C27 | C26 | 2.0° | 0.3° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H3 | 179.7° | 180.0° |
| C23 | C22 | C21 | H5 | 22.6° | 156.1° |
| C23 | C22 | C21 | H6 | 142.8° | 36.1° |
| C23 | C22 | C27 | H14 | 178.0° | 180.0° |
| C27 | C22 | C23 | C24 | 1.4° | 0.0° |
| C22 | C27 | C26 | H14 | 180.0° | 179.7° |
| C22 | C27 | C26 | C25 | 1.5° | 0.5° |
| C27 | C22 | C23 | H4 | 178.6° | 180.0° |
| C27 | C22 | C21 | H5 | 158.6° | 23.9° |
| C27 | C22 | C21 | H6 | 38.4° | 143.9° |
| C22 | C27 | C26 | H13 | 178.5° | 179.7° |
| C23 | C24 | C25 | H3 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.3° |
| C23 | C24 | C25 | H2 | 179.9° | 179.9° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C12 | C11 | C14 | H7 | 180.0° | 179.8° |
| C11 | C12 | C13 | C10 | 1.1° | 0.0° |
| C12 | C11 | C14 | N18 | 179.6° | 179.7° |
| C12 | C11 | C14 | C15 | 0.2° | 0.2° |
| C11 | C12 | C13 | H9 | 178.9° | 180.0° |
| C13 | C12 | C11 | C14 | 0.8° | 0.0° |
| C12 | C13 | C10 | H9 | 180.0° | 180.0° |
| C12 | C13 | C10 | C15 | 0.8° | 0.3° |
| C12 | C13 | C10 | C9 | 178.7° | 180.0° |
| C13 | C12 | C11 | H7 | 179.2° | 179.8° |
| C27 | C26 | C25 | C24 | 0.5° | 0.5° |
| C27 | C26 | C25 | H13 | 180.0° | 179.7° |
| C27 | C26 | C25 | H2 | 179.5° | 179.7° |
| O30 | C28 | O29 | C20 | 179.6° | 179.9° |
| O30 | C28 | C20 | N19 | 37.7° | 0.0° |
| O30 | C28 | C20 | H10 | 161.4° | 120.0° |
| O30 | C28 | O29 | H15 | 0.0° | 0.1° |
| C11 | C14 | N18 | C15 | 179.4° | 179.9° |
| C11 | C14 | N18 | C17 | 179.3° | 179.9° |
| C11 | C14 | C15 | C10 | 0.1° | 0.6° |
| C11 | C14 | C15 | C16 | 179.1° | 179.9° |
| C14 | C11 | C12 | H8 | 179.3° | 180.0° |
| C11 | C14 | N18 | H22 | 0.7° | 0.1° |
| C24 | C25 | C26 | H2 | 180.0° | 179.8° |
| C25 | C24 | C23 | H4 | 179.6° | 180.0° |
| C24 | C25 | C26 | H13 | 179.5° | 179.7° |
| C26 | C25 | C24 | H3 | 179.9° | 179.8° |
| C25 | C26 | C27 | H14 | 178.5° | 179.8° |
| O29 | C28 | C20 | N19 | 142.7° | 179.9° |
| O29 | C28 | C20 | H10 | 19.0° | 60.0° |
| C28 | C20 | N19 | H10 | 123.5° | 120.0° |
| C28 | C20 | N19 | C4 | 67.7° | 92.8° |
| C28 | C20 | C21 | H5 | 68.6° | 65.1° |
| C28 | C20 | C21 | H6 | 51.7° | 55.0° |
| C20 | C28 | O29 | H15 | 179.6° | 180.0° |
| C28 | C20 | N19 | H16 | 170.6° | 87.1° |
| C20 | N19 | C4 | H16 | 121.7° | 179.9° |
| C20 | N19 | C4 | N1 | 10.6° | 6.1° |
| C20 | N19 | C4 | C5 | 166.9° | 173.8° |
| N19 | C20 | C21 | H5 | 48.9° | 54.9° |
| N19 | C20 | C21 | H6 | 169.2° | 175.0° |
| C13 | C10 | C15 | C14 | 0.2° | 0.6° |
| C13 | C10 | C15 | C9 | 177.9° | 179.7° |
| C13 | C10 | C15 | C16 | 178.5° | 179.8° |
| C13 | C10 | C9 | C5 | 66.6° | 85.2° |
| C13 | C10 | C9 | C8 | 113.7° | 94.8° |
| C10 | C13 | C12 | H8 | 179.0° | 180.0° |
| C14 | N18 | C17 | H22 | 180.0° | 180.0° |
| N18 | C14 | C15 | C10 | 179.4° | 179.4° |
| N18 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | N18 | C17 | C16 | 0.2° | 0.1° |
| N18 | C14 | C11 | H7 | 0.4° | 0.1° |
| C14 | N18 | C17 | H11 | 179.8° | 180.0° |
| C15 | C14 | N18 | C17 | 0.1° | 0.0° |
| C14 | C15 | C10 | C16 | 178.7° | 179.2° |
| C14 | C15 | C10 | C9 | 178.1° | 179.7° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C11 | H7 | 179.8° | 180.0° |
| C14 | C15 | C16 | H12 | 179.5° | 180.0° |
| C15 | C14 | N18 | H22 | 179.9° | 180.0° |
| N19 | C4 | N1 | C5 | 177.6° | 179.9° |
| N19 | C4 | N1 | C2 | 179.1° | 180.0° |
| N19 | C4 | C5 | C9 | 1.3° | 0.4° |
| N19 | C4 | C5 | C6 | 178.6° | 180.0° |
| C4 | N19 | C20 | H10 | 55.8° | 27.2° |
| N18 | C17 | C16 | C15 | 0.4° | 0.1° |
| N18 | C17 | C16 | H11 | 180.0° | 180.0° |
| N18 | C17 | C16 | H12 | 179.5° | 180.0° |
| C10 | C15 | C16 | C17 | 179.4° | 179.3° |
| C15 | C10 | C9 | C5 | 115.6° | 95.1° |
| C15 | C10 | C9 | C8 | 64.1° | 84.8° |
| C15 | C10 | C13 | H9 | 179.2° | 179.7° |
| C10 | C15 | C16 | H12 | 0.6° | 0.8° |
| C9 | C10 | C15 | C16 | 0.6° | 0.6° |
| C10 | C9 | C5 | C4 | 0.1° | 0.3° |
| C10 | C9 | C5 | C8 | 179.7° | 180.0° |
| C10 | C9 | C5 | C6 | 179.8° | 180.0° |
| C10 | C9 | C8 | C31 | 0.7° | 0.1° |
| C10 | C9 | C8 | S7 | 179.6° | 179.8° |
| C9 | C10 | C13 | H9 | 1.3° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | H11 | 179.6° | 180.0° |
| N1 | C4 | C5 | C9 | 178.7° | 179.7° |
| N1 | C4 | C5 | C6 | 1.2° | 0.1° |
| C4 | N1 | C2 | N3 | 0.3° | 0.0° |
| C4 | N1 | C2 | H1 | 179.7° | 180.0° |
| N1 | C4 | N19 | H16 | 132.2° | 174.0° |
| C5 | C4 | N1 | C2 | 1.5° | 0.1° |
| C4 | C5 | C9 | C6 | 179.9° | 179.7° |
| C4 | C5 | C9 | C8 | 179.8° | 179.7° |
| C4 | C5 | C6 | N3 | 0.2° | 0.1° |
| C4 | C5 | C6 | S7 | 179.5° | 179.9° |
| C5 | C4 | N19 | H16 | 45.2° | 6.1° |
| C16 | C17 | N18 | H22 | 179.8° | 180.0° |
| N1 | C2 | N3 | H1 | 180.0° | 180.0° |
| N1 | C2 | N3 | C6 | 1.1° | 0.0° |
| C5 | C9 | C8 | C31 | 179.5° | 179.9° |
| C5 | C9 | C8 | S7 | 0.7° | 0.2° |
| C9 | C5 | C6 | N3 | 179.9° | 179.8° |
| C9 | C5 | C6 | S7 | 0.6° | 0.2° |
| C8 | C9 | C5 | C6 | 0.1° | 0.0° |
| C9 | C8 | C31 | S7 | 178.8° | 179.6° |
| C9 | C8 | C31 | C32 | 144.0° | 89.6° |
| C9 | C8 | S7 | C6 | 0.9° | 0.3° |
| C9 | C8 | C31 | H17 | 96.1° | 150.4° |
| C9 | C8 | C31 | H18 | 24.2° | 30.4° |
| C5 | C6 | N3 | C2 | 1.3° | 0.0° |
| C5 | C6 | S7 | C8 | 0.8° | 0.3° |
| C5 | C6 | N3 | S7 | 179.2° | 180.0° |
| C2 | N3 | C6 | S7 | 179.4° | 180.0° |
| C8 | C31 | C32 | H17 | 119.8° | 120.0° |
| C8 | C31 | C32 | H18 | 119.8° | 120.0° |
| C31 | C8 | S7 | C6 | 179.7° | 180.0° |
| C8 | C31 | H17 | H18 | 120.5° | 120.0° |
| C8 | C31 | C32 | H19 | 180.0° | 180.0° |
| C8 | C31 | C32 | H20 | 60.0° | 60.0° |
| C8 | C31 | C32 | H21 | 60.0° | 60.0° |
| S7 | C8 | C31 | C32 | 34.7° | 90.0° |
| C8 | S7 | C6 | N3 | 179.9° | 179.7° |
| S7 | C8 | C31 | H17 | 85.1° | 30.0° |
| S7 | C8 | C31 | H18 | 154.5° | 150.0° |
| C32 | C31 | H17 | H18 | 120.6° | 120.0° |
| C31 | C32 | H19 | H20 | 120.0° | 120.0° |
| C31 | C32 | H19 | H21 | 120.0° | 120.0° |
| C31 | C32 | H20 | H21 | 120.0° | 120.0° |
| C6 | N3 | C2 | H1 | 178.9° | 180.0° |
| H2 | C25 | C24 | H3 | 0.1° | 0.0° |
| H2 | C25 | C26 | H13 | 0.6° | 0.1° |
| H3 | C24 | C23 | H4 | 0.4° | 0.1° |
| H5 | C21 | C20 | H10 | 171.9° | 174.9° |
| H6 | C21 | C20 | H10 | 67.8° | 65.1° |
| H7 | C11 | C12 | H8 | 0.8° | 0.2° |
| H8 | C12 | C13 | H9 | 1.1° | 0.0° |
| H10 | C20 | N19 | H16 | 65.9° | 152.9° |
| H11 | C17 | C16 | H12 | 0.5° | 0.0° |
| H11 | C17 | N18 | H22 | 0.2° | 0.0° |
| H13 | C26 | C27 | H14 | 1.5° | 0.0° |
| H17 | C31 | C32 | H19 | 60.2° | 60.1° |
| H17 | C31 | C32 | H20 | 179.8° | 180.0° |
| H17 | C31 | C32 | H21 | 59.8° | 60.0° |
| H18 | C31 | C32 | H19 | 60.2° | 60.0° |
| H18 | C31 | C32 | H20 | 59.8° | 60.0° |
| H18 | C31 | C32 | H21 | 179.8° | NaN° |
| H19 | C32 | H20 | H21 | 120.0° | 120.0° |
