JLK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C12 | sing | 1.51Å | 1.53Å | |
| C19 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.49Å | |
| C23 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.46Å | 1.48Å | |
| C11 | C13 | sing | 1.51Å | 1.56Å | |
| C21 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| N10 | C4 | sing | 1.38Å | 1.33Å | |
| O14 | C13 | doub | 1.21Å | 1.26Å | |
| C18 | C9 | sing | 1.48Å | 1.48Å | |
| C13 | O15 | sing | 1.34Å | 1.24Å | |
| C4 | C5 | doub | 1.42Å | 1.41Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C9 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C8 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C8 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C8 | S7 | sing | 1.75Å | 1.70Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C6 | N3 | doub | 1.34Å | 1.36Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.69Å | Aromatic |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| O15 | H20 | sing | 0.97Å | 0.95Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | C27 | 118.3° | 120.0° |
| C28 | C29 | C30 | 120.4° | 120.0° |
| C29 | C28 | H11 | 120.8° | 120.0° |
| C28 | C29 | H12 | 119.8° | 120.0° |
| C28 | C27 | C26 | 121.0° | 120.0° |
| C28 | C27 | H10 | 119.5° | 120.0° |
| C27 | C28 | H11 | 120.9° | 120.0° |
| C29 | C30 | C25 | 120.6° | 120.0° |
| C30 | C29 | H12 | 119.8° | 120.0° |
| C29 | C30 | H13 | 119.7° | 120.0° |
| C27 | C26 | C25 | 121.1° | 120.0° |
| C26 | C27 | H10 | 119.5° | 120.0° |
| C27 | C26 | H23 | 119.5° | 120.0° |
| C30 | C25 | C26 | 118.6° | 120.0° |
| C30 | C25 | C12 | 122.3° | 120.0° |
| C25 | C30 | H13 | 119.7° | 120.0° |
| C26 | C25 | C12 | 119.1° | 120.0° |
| C25 | C26 | H23 | 119.4° | 120.0° |
| C25 | C12 | C11 | 106.3° | 109.5° |
| C25 | C12 | H21 | 110.3° | 109.5° |
| C25 | C12 | H22 | 110.3° | 109.4° |
| C22 | C19 | C20 | 121.0° | 120.3° |
| C19 | C22 | C23 | 120.3° | 120.1° |
| C22 | C19 | H3 | 119.5° | 119.9° |
| C19 | C22 | H6 | 119.9° | 119.9° |
| C19 | C20 | C21 | 117.8° | 120.1° |
| C20 | C19 | H3 | 119.5° | 119.8° |
| C19 | C20 | H4 | 121.1° | 120.0° |
| C12 | C11 | N10 | 109.4° | 109.5° |
| C12 | C11 | C13 | 109.4° | 109.5° |
| C12 | C11 | H2 | 108.2° | 109.5° |
| C11 | C12 | H21 | 110.3° | 109.5° |
| C11 | C12 | H22 | 110.3° | 109.5° |
| C22 | C23 | C24 | 120.1° | 120.1° |
| C22 | C23 | C18 | 119.6° | 119.9° |
| C23 | C22 | H6 | 119.9° | 120.0° |
| C20 | C21 | C18 | 122.8° | 119.8° |
| C21 | C20 | H4 | 121.1° | 119.9° |
| C20 | C21 | H5 | 118.6° | 120.1° |
| C24 | C23 | C18 | 120.2° | 120.1° |
| C23 | C24 | H7 | 109.5° | 109.5° |
| C23 | C24 | H8 | 109.5° | 109.5° |
| C23 | C24 | H9 | 109.5° | 109.5° |
| C23 | C18 | C21 | 118.5° | 119.8° |
| C23 | C18 | C9 | 121.5° | 120.1° |
| N10 | C11 | C13 | 113.4° | 109.5° |
| C11 | N10 | C4 | 119.7° | 120.0° |
| C11 | N10 | H1 | 106.8° | 120.0° |
| N10 | C11 | H2 | 108.6° | 109.5° |
| C11 | C13 | O14 | 118.7° | 120.0° |
| C11 | C13 | O15 | 117.6° | 120.0° |
| C13 | C11 | H2 | 107.6° | 109.5° |
| C21 | C18 | C9 | 120.0° | 120.1° |
| C18 | C21 | H5 | 118.6° | 120.1° |
| N10 | C4 | C5 | 121.0° | 120.5° |
| N10 | C4 | N1 | 117.8° | 120.5° |
| C4 | N10 | H1 | 106.9° | 120.0° |
| O14 | C13 | O15 | 123.2° | 120.0° |
| C18 | C9 | C5 | 125.1° | 122.8° |
| C18 | C9 | C8 | 124.0° | 122.8° |
| C13 | O15 | H20 | 109.5° | 117.0° |
| C5 | C4 | N1 | 121.1° | 119.0° |
| C4 | C5 | C9 | 134.2° | 130.3° |
| C4 | C5 | C6 | 115.0° | 117.6° |
| C4 | N1 | C2 | 119.9° | 121.1° |
| C5 | C9 | C8 | 110.8° | 114.4° |
| C9 | C5 | C6 | 110.7° | 112.1° |
| C9 | C8 | C16 | 124.7° | 124.4° |
| C9 | C8 | S7 | 114.0° | 111.3° |
| C5 | C6 | N3 | 122.4° | 119.1° |
| C5 | C6 | S7 | 114.0° | 109.9° |
| N1 | C2 | N3 | 122.1° | 122.2° |
| N1 | C2 | H19 | 119.0° | 118.9° |
| C8 | C16 | C17 | 115.0° | 109.5° |
| C16 | C8 | S7 | 121.3° | 124.3° |
| C8 | C16 | H14 | 108.1° | 109.5° |
| C8 | C16 | H15 | 108.1° | 109.4° |
| C17 | C16 | H14 | 108.1° | 109.5° |
| C17 | C16 | H15 | 108.1° | 109.5° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H18 | 109.4° | 109.5° |
| C8 | S7 | C6 | 90.5° | 92.3° |
| C2 | N3 | C6 | 119.4° | 121.1° |
| N3 | C2 | H19 | 118.9° | 118.9° |
| N3 | C6 | S7 | 123.6° | 131.1° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H9 | 109.5° | 109.4° |
| H8 | C24 | H9 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.4° |
| H21 | C12 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | C27 | H11 | 180.0° | 179.9° |
| C28 | C29 | C30 | H12 | 180.0° | 179.8° |
| C29 | C28 | C27 | C26 | 0.3° | 0.2° |
| C28 | C29 | C30 | C25 | 1.2° | 0.0° |
| C29 | C28 | C27 | H10 | 179.7° | 179.8° |
| C28 | C29 | C30 | H13 | 178.8° | 180.0° |
| C27 | C28 | C29 | C30 | 0.9° | 0.2° |
| C28 | C27 | C26 | H10 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C27 | C28 | C29 | H12 | 179.2° | 180.0° |
| C28 | C27 | C26 | H23 | 179.9° | 180.0° |
| C29 | C30 | C25 | H13 | 180.0° | 180.0° |
| C29 | C30 | C25 | C26 | 1.0° | 0.2° |
| C29 | C30 | C25 | C12 | 179.7° | 180.0° |
| C30 | C29 | C28 | H11 | 179.1° | 179.9° |
| C27 | C26 | C25 | C30 | 0.4° | 0.2° |
| C27 | C26 | C25 | H23 | 180.0° | 180.0° |
| C27 | C26 | C25 | C12 | 179.2° | 180.0° |
| C26 | C27 | C28 | H11 | 179.7° | 179.9° |
| C30 | C25 | C26 | C12 | 178.8° | 179.7° |
| C30 | C25 | C12 | C11 | 104.3° | 83.8° |
| C25 | C30 | C29 | H12 | 178.8° | 179.7° |
| C30 | C25 | C12 | H21 | 15.2° | 36.3° |
| C30 | C25 | C12 | H22 | 136.3° | 156.3° |
| C30 | C25 | C26 | H23 | 179.6° | 179.7° |
| C26 | C25 | C12 | C11 | 74.5° | 96.0° |
| C25 | C26 | C27 | H10 | 179.9° | 180.0° |
| C26 | C25 | C30 | H13 | 179.0° | 179.7° |
| C26 | C25 | C12 | H21 | 166.0° | 144.0° |
| C26 | C25 | C12 | H22 | 45.0° | 24.0° |
| C25 | C12 | C11 | H21 | 119.5° | 120.0° |
| C25 | C12 | C11 | H22 | 119.5° | 120.0° |
| C25 | C12 | C11 | N10 | 64.0° | 65.1° |
| C25 | C12 | C11 | C13 | 171.1° | 174.9° |
| C25 | C12 | C11 | H2 | 54.1° | 54.9° |
| C12 | C25 | C30 | H13 | 0.3° | 0.0° |
| C25 | C12 | H21 | H22 | 121.5° | 120.0° |
| C12 | C25 | C26 | H23 | 0.8° | 0.0° |
| C22 | C19 | C20 | H3 | 180.0° | 179.7° |
| C19 | C22 | C23 | H6 | 180.0° | 179.7° |
| C22 | C19 | C20 | C21 | 1.9° | 0.3° |
| C19 | C22 | C23 | C24 | 179.8° | 180.0° |
| C19 | C22 | C23 | C18 | 1.3° | 0.0° |
| C22 | C19 | C20 | H4 | 178.1° | 180.0° |
| C20 | C19 | C22 | C23 | 0.4° | 0.3° |
| C19 | C20 | C21 | H4 | 180.0° | 179.7° |
| C19 | C20 | C21 | C18 | 1.8° | 0.1° |
| C19 | C20 | C21 | H5 | 178.2° | 180.0° |
| C20 | C19 | C22 | H6 | 179.6° | 180.0° |
| C12 | C11 | N10 | C13 | 122.5° | 120.0° |
| C12 | C11 | N10 | H2 | 117.9° | 120.0° |
| C12 | C11 | C13 | H2 | 117.3° | 120.0° |
| C12 | C11 | N10 | C4 | 179.5° | 149.8° |
| C12 | C11 | C13 | O14 | 78.2° | 120.0° |
| C12 | C11 | C13 | O15 | 94.3° | 59.9° |
| C12 | C11 | N10 | H1 | 58.0° | 29.9° |
| C11 | C12 | H21 | H22 | 121.5° | 120.0° |
| C22 | C23 | C24 | C18 | 178.9° | 179.9° |
| C22 | C23 | C18 | C21 | 1.4° | 0.4° |
| C22 | C23 | C18 | C9 | 179.1° | 180.0° |
| C23 | C22 | C19 | H3 | 179.6° | 180.0° |
| C22 | C23 | C24 | H7 | 89.5° | 94.2° |
| C22 | C23 | C24 | H8 | 150.5° | 145.7° |
| C22 | C23 | C24 | H9 | 30.5° | 25.8° |
| C20 | C21 | C18 | C23 | 0.2° | 0.4° |
| C20 | C21 | C18 | H5 | 180.0° | 179.9° |
| C20 | C21 | C18 | C9 | 179.4° | 180.0° |
| C21 | C20 | C19 | H3 | 178.1° | 180.0° |
| C24 | C23 | C18 | C21 | 179.7° | 179.7° |
| C24 | C23 | C18 | C9 | 0.2° | 0.0° |
| C24 | C23 | C22 | H6 | 0.2° | 0.3° |
| C23 | C24 | H7 | H8 | 120.0° | 120.1° |
| C23 | C24 | H7 | H9 | 120.0° | 120.0° |
| C23 | C24 | H8 | H9 | 120.0° | 120.0° |
| C23 | C18 | C21 | C9 | 179.5° | 179.7° |
| C23 | C18 | C9 | C5 | 111.4° | 94.5° |
| C23 | C18 | C9 | C8 | 72.6° | 85.3° |
| C23 | C18 | C21 | H5 | 179.8° | 179.7° |
| C18 | C23 | C22 | H6 | 178.7° | 179.7° |
| C18 | C23 | C24 | H7 | 89.5° | 85.8° |
| C18 | C23 | C24 | H8 | 30.5° | 34.2° |
| C18 | C23 | C24 | H9 | 150.5° | 154.2° |
| N10 | C11 | C13 | H2 | 120.2° | 120.0° |
| C11 | N10 | C4 | H1 | 121.4° | 179.7° |
| N10 | C11 | C13 | O14 | 159.3° | 0.0° |
| N10 | C11 | C13 | O15 | 28.2° | 179.9° |
| C11 | N10 | C4 | C5 | 168.5° | 175.2° |
| C11 | N10 | C4 | N1 | 9.2° | 4.7° |
| N10 | C11 | C12 | H21 | 55.5° | 174.9° |
| N10 | C11 | C12 | H22 | 176.5° | 54.9° |
| C13 | C11 | N10 | C4 | 58.0° | 90.2° |
| C11 | C13 | O14 | O15 | 172.1° | 179.9° |
| C13 | C11 | N10 | H1 | 179.5° | 90.1° |
| C11 | C13 | O15 | H20 | 172.2° | 180.0° |
| C13 | C11 | C12 | H21 | 69.4° | 54.9° |
| C13 | C11 | C12 | H22 | 51.6° | 65.1° |
| C21 | C18 | C9 | C5 | 68.1° | 85.8° |
| C21 | C18 | C9 | C8 | 107.9° | 94.4° |
| C18 | C21 | C20 | H4 | 178.2° | 179.7° |
| N10 | C4 | C5 | N1 | 177.6° | 179.9° |
| N10 | C4 | C5 | C9 | 4.5° | 0.1° |
| N10 | C4 | C5 | C6 | 179.7° | 180.0° |
| N10 | C4 | N1 | C2 | 178.1° | 180.0° |
| C4 | N10 | C11 | H2 | 61.6° | 29.8° |
| O14 | C13 | C11 | H2 | 39.1° | 120.0° |
| O14 | C13 | O15 | H20 | 0.0° | 0.1° |
| C18 | C9 | C5 | C4 | 6.2° | 0.1° |
| C18 | C9 | C5 | C8 | 176.5° | 179.8° |
| C18 | C9 | C5 | C6 | 177.9° | 180.0° |
| C18 | C9 | C8 | C16 | 1.9° | 0.0° |
| C18 | C9 | C8 | S7 | 178.6° | 180.0° |
| C9 | C18 | C21 | H5 | 0.6° | 0.1° |
| O15 | C13 | C11 | H2 | 148.4° | 60.1° |
| C4 | C5 | C9 | C6 | 175.9° | 179.9° |
| C4 | C5 | C9 | C8 | 177.3° | 179.7° |
| C5 | C4 | N1 | C2 | 4.3° | 0.1° |
| C4 | C5 | C6 | N3 | 0.7° | 0.1° |
| C4 | C5 | C6 | S7 | 176.9° | 179.8° |
| C5 | C4 | N10 | H1 | 70.1° | 5.1° |
| N1 | C4 | C5 | C9 | 177.9° | 180.0° |
| N1 | C4 | C5 | C6 | 2.1° | 0.1° |
| C4 | N1 | C2 | N3 | 3.5° | 0.1° |
| N1 | C4 | N10 | H1 | 112.2° | 175.1° |
| C4 | N1 | C2 | H19 | 176.4° | 179.9° |
| C5 | C9 | C8 | C16 | 178.4° | 179.8° |
| C5 | C9 | C8 | S7 | 2.1° | 0.2° |
| C9 | C5 | C6 | N3 | 176.0° | 180.0° |
| C9 | C5 | C6 | S7 | 0.2° | 0.1° |
| C8 | C9 | C5 | C6 | 1.4° | 0.2° |
| C9 | C8 | C16 | S7 | 179.4° | 180.0° |
| C9 | C8 | C16 | C17 | 143.5° | 90.0° |
| C9 | C8 | S7 | C6 | 1.7° | 0.1° |
| C9 | C8 | C16 | H14 | 95.6° | 150.0° |
| C9 | C8 | C16 | H15 | 22.7° | 30.0° |
| C5 | C6 | S7 | C8 | 0.8° | 0.0° |
| C5 | C6 | N3 | C2 | 1.5° | 0.1° |
| C5 | C6 | N3 | S7 | 175.9° | 179.8° |
| N1 | C2 | N3 | H19 | 180.0° | 180.0° |
| N1 | C2 | N3 | C6 | 0.7° | 0.1° |
| C8 | C16 | C17 | H14 | 120.8° | 120.0° |
| C8 | C16 | C17 | H15 | 120.8° | 120.0° |
| C16 | C8 | S7 | C6 | 178.8° | 179.9° |
| C8 | C16 | H14 | H15 | 117.5° | 119.9° |
| C8 | C16 | C17 | H16 | 180.0° | 180.0° |
| C8 | C16 | C17 | H17 | 60.0° | 60.0° |
| C8 | C16 | C17 | H18 | 60.0° | 60.0° |
| C17 | C16 | C8 | S7 | 37.0° | 90.0° |
| C17 | C16 | H14 | H15 | 117.5° | 120.1° |
| C16 | C17 | H16 | H17 | 120.0° | 120.0° |
| C16 | C17 | H16 | H18 | 120.0° | 120.0° |
| C16 | C17 | H17 | H18 | 120.0° | 120.0° |
| C8 | S7 | C6 | N3 | 177.0° | 179.8° |
| S7 | C8 | C16 | H14 | 83.8° | 30.0° |
| S7 | C8 | C16 | H15 | 157.9° | 150.0° |
| C2 | N3 | C6 | S7 | 177.3° | 179.8° |
| C6 | N3 | C2 | H19 | 179.3° | 179.9° |
| H1 | N10 | C11 | H2 | 59.9° | 149.9° |
| H2 | C11 | C12 | H21 | 173.7° | 65.1° |
| H2 | C11 | C12 | H22 | 65.4° | 174.9° |
| H3 | C19 | C20 | H4 | 1.9° | 0.3° |
| H3 | C19 | C22 | H6 | 0.4° | 0.3° |
| H4 | C20 | C21 | H5 | 1.8° | 0.2° |
| H7 | C24 | H8 | H9 | 120.0° | 119.9° |
| H10 | C27 | C28 | H11 | 0.3° | 0.1° |
| H10 | C27 | C26 | H23 | 0.1° | 0.0° |
| H11 | C28 | C29 | H12 | 0.8° | 0.2° |
| H12 | C29 | C30 | H13 | 1.2° | 0.3° |
| H14 | C16 | C17 | H16 | 59.2° | 60.0° |
| H14 | C16 | C17 | H17 | 179.2° | 180.0° |
| H14 | C16 | C17 | H18 | 60.8° | 60.0° |
| H15 | C16 | C17 | H16 | 59.2° | 60.0° |
| H15 | C16 | C17 | H17 | 60.8° | 60.0° |
| H15 | C16 | C17 | H18 | 179.2° | 179.9° |
| H16 | C17 | H17 | H18 | 120.0° | 120.0° |
