1KL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.22Å | 1.24Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C30 | C29 | sing | 1.53Å | 1.58Å | |
| C19 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | C29 | sing | 1.53Å | 1.58Å | |
| C20 | C17 | sing | 1.48Å | 1.53Å | |
| C20 | N22 | sing | 1.35Å | 1.33Å | |
| O13 | C10 | doub | 1.21Å | 1.29Å | |
| C17 | C16 | doub | 1.40Å | 1.36Å | Aromatic |
| C29 | C26 | sing | 1.51Å | 1.51Å | |
| C29 | C31 | sing | 1.53Å | 1.57Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | N22 | sing | 1.40Å | 1.35Å | |
| C23 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | N9 | sing | 1.32Å | 1.31Å | |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C14 | N9 | sing | 1.40Å | 1.49Å | |
| C14 | C15 | doub | 1.39Å | 1.36Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.34Å | |
| C11 | S12 | sing | 1.82Å | 1.74Å | |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C2 | trip | 1.14Å | 1.20Å | |
| C8 | S12 | sing | 1.72Å | 1.77Å | |
| C8 | C1 | doub | 1.40Å | 1.29Å | |
| C2 | C1 | sing | 1.43Å | 1.30Å | |
| C1 | C4 | sing | 1.42Å | 1.46Å | |
| C4 | O5 | doub | 1.22Å | 1.22Å | |
| C4 | O6 | sing | 1.35Å | 1.37Å | |
| O6 | C7 | sing | 1.43Å | 1.47Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| N22 | H10 | sing | 0.97Å | 1.00Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | C17 | 117.3° | 120.1° |
| O21 | C20 | N22 | 126.1° | 120.0° |
| C19 | C18 | C17 | 121.7° | 119.9° |
| C18 | C19 | C14 | 118.4° | 120.0° |
| C19 | C18 | H8 | 119.1° | 120.0° |
| C18 | C19 | H9 | 120.8° | 120.0° |
| C18 | C17 | C20 | 119.9° | 120.1° |
| C18 | C17 | C16 | 119.4° | 119.9° |
| C17 | C18 | H8 | 119.1° | 120.1° |
| C30 | C29 | C32 | 102.1° | 109.5° |
| C30 | C29 | C26 | 111.1° | 109.5° |
| C30 | C29 | C31 | 113.1° | 109.5° |
| C29 | C30 | H15 | 109.5° | 109.5° |
| C29 | C30 | H16 | 109.5° | 109.4° |
| C29 | C30 | H17 | 109.5° | 109.5° |
| C19 | C14 | N9 | 120.7° | 119.9° |
| C19 | C14 | C15 | 120.9° | 120.2° |
| C14 | C19 | H9 | 120.8° | 120.0° |
| C24 | C25 | C26 | 126.3° | 120.1° |
| C25 | C24 | C23 | 118.7° | 119.9° |
| C25 | C24 | H11 | 120.7° | 120.1° |
| C24 | C25 | H12 | 116.8° | 120.0° |
| C25 | C26 | C29 | 127.4° | 120.0° |
| C25 | C26 | C27 | 113.6° | 120.1° |
| C26 | C25 | H12 | 116.9° | 120.0° |
| C24 | C23 | N22 | 123.0° | 120.1° |
| C24 | C23 | C28 | 116.2° | 119.9° |
| C23 | C24 | H11 | 120.6° | 120.0° |
| C32 | C29 | C26 | 112.0° | 109.5° |
| C32 | C29 | C31 | 106.6° | 109.5° |
| C29 | C32 | H21 | 109.5° | 109.4° |
| C29 | C32 | H22 | 109.5° | 109.5° |
| C29 | C32 | H23 | 109.5° | 109.5° |
| C17 | C20 | N22 | 116.1° | 120.0° |
| C20 | C17 | C16 | 120.8° | 120.0° |
| C20 | N22 | C23 | 129.5° | 120.0° |
| C20 | N22 | H10 | 115.2° | 120.0° |
| O13 | C10 | N9 | 131.8° | 123.5° |
| O13 | C10 | C11 | 116.9° | 123.5° |
| C17 | C16 | C15 | 119.4° | 119.9° |
| C17 | C16 | H7 | 120.3° | 120.0° |
| C26 | C29 | C31 | 111.5° | 109.4° |
| C29 | C26 | C27 | 118.9° | 119.9° |
| C29 | C31 | H18 | 109.5° | 109.4° |
| C29 | C31 | H19 | 109.5° | 109.4° |
| C29 | C31 | H20 | 109.5° | 109.5° |
| C26 | C27 | C28 | 120.8° | 120.1° |
| C26 | C27 | H13 | 119.6° | 120.0° |
| N22 | C23 | C28 | 120.8° | 120.0° |
| C23 | N22 | H10 | 115.3° | 120.0° |
| C23 | C28 | C27 | 124.1° | 119.9° |
| C23 | C28 | H14 | 118.0° | 120.1° |
| N9 | C10 | C11 | 111.1° | 112.9° |
| C10 | N9 | C14 | 116.1° | 119.8° |
| C10 | N9 | C8 | 120.2° | 120.3° |
| C10 | C11 | S12 | 104.5° | 103.3° |
| C10 | C11 | H4 | 110.7° | 110.7° |
| C10 | C11 | H5 | 110.7° | 110.6° |
| N9 | C14 | C15 | 118.4° | 119.9° |
| C14 | N9 | C8 | 122.5° | 119.9° |
| C14 | C15 | C16 | 120.1° | 120.1° |
| C14 | C15 | H6 | 119.9° | 119.9° |
| N9 | C8 | S12 | 108.0° | 108.6° |
| N9 | C8 | C1 | 126.0° | 125.7° |
| C11 | S12 | C8 | 94.5° | 94.9° |
| S12 | C11 | H4 | 110.7° | 111.0° |
| S12 | C11 | H5 | 110.7° | 110.3° |
| C28 | C27 | H13 | 119.6° | 120.0° |
| C27 | C28 | H14 | 117.9° | 120.0° |
| C16 | C15 | H6 | 119.9° | 120.0° |
| C15 | C16 | H7 | 120.3° | 120.1° |
| N3 | C2 | C1 | 176.2° | 180.0° |
| S12 | C8 | C1 | 125.1° | 125.7° |
| C8 | C1 | C2 | 127.7° | 120.0° |
| C8 | C1 | C4 | 117.8° | 120.0° |
| C2 | C1 | C4 | 114.4° | 120.0° |
| C1 | C4 | O5 | 121.6° | 120.0° |
| C1 | C4 | O6 | 115.8° | 120.0° |
| O5 | C4 | O6 | 122.1° | 120.0° |
| C4 | O6 | C7 | 115.8° | 117.1° |
| O6 | C7 | H1 | 109.5° | 109.5° |
| O6 | C7 | H2 | 109.5° | 109.4° |
| O6 | C7 | H3 | 109.5° | 109.4° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 110.8° |
| H15 | C30 | H16 | 109.5° | 109.4° |
| H15 | C30 | H17 | 109.5° | 109.5° |
| H16 | C30 | H17 | 109.4° | 109.5° |
| H18 | C31 | H19 | 109.5° | 109.5° |
| H18 | C31 | H20 | 109.5° | 109.5° |
| H19 | C31 | H20 | 109.5° | 109.5° |
| H21 | C32 | H22 | 109.5° | 109.4° |
| H21 | C32 | H23 | 109.5° | 109.4° |
| H22 | C32 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | C17 | C18 | 33.7° | 180.0° |
| O21 | C20 | C17 | N22 | 172.7° | 180.0° |
| O21 | C20 | C17 | C16 | 147.9° | 0.0° |
| O21 | C20 | N22 | C23 | 4.1° | 4.7° |
| O21 | C20 | N22 | H10 | 175.9° | 175.3° |
| C19 | C18 | C17 | H8 | 180.0° | 179.6° |
| C18 | C19 | C14 | H9 | 180.0° | 179.6° |
| C19 | C18 | C17 | C20 | 175.0° | 179.8° |
| C19 | C18 | C17 | C16 | 3.4° | 0.2° |
| C18 | C19 | C14 | N9 | 176.2° | 179.8° |
| C18 | C19 | C14 | C15 | 3.2° | 0.5° |
| C17 | C18 | C19 | C14 | 3.9° | 0.5° |
| C18 | C17 | C20 | C16 | 178.4° | 180.0° |
| C18 | C17 | C20 | N22 | 138.9° | 0.0° |
| C18 | C17 | C16 | C15 | 2.0° | 0.0° |
| C18 | C17 | C16 | H7 | 178.0° | 180.0° |
| C17 | C18 | C19 | H9 | 176.0° | 180.0° |
| C30 | C29 | C26 | C25 | 94.0° | 60.0° |
| C30 | C29 | C32 | C26 | 119.0° | 120.0° |
| C30 | C29 | C32 | C31 | 118.9° | 120.0° |
| C30 | C29 | C26 | C31 | 127.2° | 120.0° |
| C30 | C29 | C26 | C27 | 82.2° | 120.0° |
| C29 | C30 | H15 | H16 | 120.0° | 119.9° |
| C29 | C30 | H15 | H17 | 120.0° | 120.1° |
| C29 | C30 | H16 | H17 | 120.0° | 120.1° |
| C30 | C29 | C31 | H18 | 180.0° | 180.0° |
| C30 | C29 | C31 | H19 | 60.0° | 60.0° |
| C30 | C29 | C31 | H20 | 60.0° | 60.0° |
| C30 | C29 | C32 | H21 | 180.0° | 60.0° |
| C30 | C29 | C32 | H22 | 60.0° | 60.0° |
| C30 | C29 | C32 | H23 | 60.0° | 179.9° |
| C19 | C14 | N9 | C10 | 61.4° | 97.3° |
| C19 | C14 | N9 | C15 | 179.4° | 179.7° |
| C19 | C14 | N9 | C8 | 131.1° | 82.7° |
| C19 | C14 | C15 | C16 | 2.0° | 0.3° |
| C19 | C14 | C15 | H6 | 178.1° | 179.8° |
| C14 | C19 | C18 | H8 | 176.0° | 180.0° |
| C24 | C25 | C26 | H12 | 180.0° | 180.0° |
| C25 | C24 | C23 | H11 | 180.0° | 179.9° |
| C24 | C25 | C26 | C29 | 178.6° | 180.0° |
| C24 | C25 | C26 | C27 | 5.0° | 0.0° |
| C25 | C24 | C23 | N22 | 179.5° | 180.0° |
| C25 | C24 | C23 | C28 | 1.5° | 0.3° |
| C26 | C25 | C24 | C23 | 3.9° | 0.0° |
| C25 | C26 | C29 | C32 | 19.5° | 180.0° |
| C25 | C26 | C29 | C27 | 176.2° | 180.0° |
| C25 | C26 | C29 | C31 | 138.9° | 60.0° |
| C25 | C26 | C27 | C28 | 1.0° | 0.3° |
| C26 | C25 | C24 | H11 | 176.1° | 180.0° |
| C25 | C26 | C27 | H13 | 179.0° | 179.9° |
| C24 | C23 | N22 | C20 | 18.8° | 145.9° |
| C24 | C23 | N22 | C28 | 177.8° | 179.8° |
| C24 | C23 | C28 | C27 | 5.4° | 0.5° |
| C24 | C23 | N22 | H10 | 161.2° | 34.2° |
| C23 | C24 | C25 | H12 | 176.2° | 180.0° |
| C24 | C23 | C28 | H14 | 174.6° | 179.7° |
| C32 | C29 | C26 | C31 | 119.3° | 120.0° |
| C32 | C29 | C26 | C27 | 164.3° | 0.1° |
| C32 | C29 | C30 | H15 | 180.0° | 179.9° |
| C32 | C29 | C30 | H16 | 60.0° | 60.0° |
| C32 | C29 | C30 | H17 | 60.0° | 60.0° |
| C32 | C29 | C31 | H18 | 68.6° | 60.0° |
| C32 | C29 | C31 | H19 | 171.4° | 60.0° |
| C32 | C29 | C31 | H20 | 51.4° | 180.0° |
| C29 | C32 | H21 | H22 | 120.0° | 120.0° |
| C29 | C32 | H21 | H23 | 120.0° | 120.0° |
| C29 | C32 | H22 | H23 | 120.0° | 120.1° |
| C17 | C20 | N22 | C23 | 176.1° | 175.3° |
| C20 | C17 | C16 | C15 | 176.4° | 180.0° |
| C20 | C17 | C16 | H7 | 3.6° | 0.0° |
| C20 | C17 | C18 | H8 | 5.0° | 0.2° |
| C17 | C20 | N22 | H10 | 4.0° | 4.7° |
| N22 | C20 | C17 | C16 | 39.4° | 180.0° |
| C20 | N22 | C23 | H10 | 180.0° | 180.0° |
| C20 | N22 | C23 | C28 | 159.0° | 33.9° |
| O13 | C10 | N9 | C11 | 174.3° | 179.7° |
| O13 | C10 | N9 | C14 | 0.4° | 0.0° |
| O13 | C10 | N9 | C8 | 167.4° | 180.0° |
| O13 | C10 | C11 | S12 | 162.6° | 179.9° |
| O13 | C10 | C11 | H4 | 43.4° | 61.2° |
| O13 | C10 | C11 | H5 | 78.2° | 61.9° |
| C17 | C16 | C15 | C14 | 1.3° | 0.0° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | H6 | 178.7° | 180.0° |
| C16 | C17 | C18 | H8 | 176.6° | 179.8° |
| C29 | C26 | C27 | C28 | 177.7° | 179.8° |
| C29 | C26 | C25 | H12 | 1.3° | 0.0° |
| C29 | C26 | C27 | H13 | 2.3° | 0.0° |
| C26 | C29 | C30 | H15 | 60.4° | 60.0° |
| C26 | C29 | C30 | H16 | 59.6° | 179.9° |
| C26 | C29 | C30 | H17 | 179.5° | 60.0° |
| C26 | C29 | C31 | H18 | 53.9° | 60.1° |
| C26 | C29 | C31 | H19 | 66.1° | 180.0° |
| C26 | C29 | C31 | H20 | 173.9° | 60.0° |
| C26 | C29 | C32 | H21 | 61.0° | 60.0° |
| C26 | C29 | C32 | H22 | 178.9° | 180.0° |
| C26 | C29 | C32 | H23 | 59.0° | 59.9° |
| C31 | C29 | C26 | C27 | 45.0° | 120.0° |
| C31 | C29 | C30 | H15 | 65.9° | 59.9° |
| C31 | C29 | C30 | H16 | 174.1° | 60.0° |
| C31 | C29 | C30 | H17 | 54.2° | 180.0° |
| C29 | C31 | H18 | H19 | 120.0° | 119.9° |
| C29 | C31 | H18 | H20 | 120.0° | 120.0° |
| C29 | C31 | H19 | H20 | 120.0° | 120.0° |
| C31 | C29 | C32 | H21 | 61.1° | 180.0° |
| C31 | C29 | C32 | H22 | 58.9° | 60.0° |
| C31 | C29 | C32 | H23 | 178.9° | 60.1° |
| C26 | C27 | C28 | C23 | 4.3° | 0.5° |
| C26 | C27 | C28 | H13 | 180.0° | 179.8° |
| C27 | C26 | C25 | H12 | 175.0° | 180.0° |
| C26 | C27 | C28 | H14 | 175.7° | 179.7° |
| N22 | C23 | C28 | C27 | 176.6° | 179.8° |
| N22 | C23 | C24 | H11 | 0.6° | 0.0° |
| N22 | C23 | C28 | H14 | 3.4° | 0.1° |
| C23 | C28 | C27 | H14 | 180.0° | 179.8° |
| C28 | C23 | N22 | H10 | 21.0° | 146.1° |
| C28 | C23 | C24 | H11 | 178.5° | 179.8° |
| C23 | C28 | C27 | H13 | 175.8° | 179.7° |
| C10 | N9 | C14 | C8 | 167.5° | 180.0° |
| C10 | N9 | C14 | C15 | 118.0° | 83.0° |
| N9 | C10 | C11 | S12 | 12.6° | 0.5° |
| C10 | N9 | C8 | S12 | 2.5° | 0.0° |
| C10 | N9 | C8 | C1 | 167.4° | 179.8° |
| N9 | C10 | C11 | H4 | 131.8° | 118.4° |
| N9 | C10 | C11 | H5 | 106.6° | 118.4° |
| C11 | C10 | N9 | C14 | 174.6° | 179.7° |
| C11 | C10 | N9 | C8 | 6.8° | 0.3° |
| C10 | C11 | S12 | H4 | 119.2° | 118.6° |
| C10 | C11 | S12 | H5 | 119.2° | 118.2° |
| C10 | C11 | S12 | C8 | 11.8° | 0.4° |
| C10 | C11 | H4 | H5 | 122.3° | 123.0° |
| N9 | C14 | C15 | C16 | 177.4° | 180.0° |
| C14 | N9 | C8 | S12 | 164.5° | 180.0° |
| C14 | N9 | C8 | C1 | 25.6° | 0.3° |
| N9 | C14 | C15 | H6 | 2.6° | 0.1° |
| N9 | C14 | C19 | H9 | 3.9° | 0.2° |
| C15 | C14 | N9 | C8 | 49.5° | 97.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | H7 | 178.7° | 180.0° |
| C15 | C14 | C19 | H9 | 176.8° | 179.9° |
| N9 | C8 | S12 | C11 | 9.1° | 0.3° |
| N9 | C8 | S12 | C1 | 170.0° | 179.7° |
| N9 | C8 | C1 | C2 | 3.1° | 6.7° |
| N9 | C8 | C1 | C4 | 179.8° | 173.5° |
| C11 | S12 | C8 | C1 | 160.9° | 180.0° |
| S12 | C11 | H4 | H5 | 122.3° | 122.9° |
| N3 | C2 | C1 | C8 | 171.5° | 49.0° |
| N3 | C2 | C1 | C4 | 11.7° | 130.7° |
| S12 | C8 | C1 | C2 | 165.1° | 173.6° |
| S12 | C8 | C1 | C4 | 11.6° | 6.2° |
| C8 | S12 | C11 | H4 | 131.0° | 118.2° |
| C8 | S12 | C11 | H5 | 107.4° | 118.6° |
| C8 | C1 | C2 | C4 | 176.8° | 179.7° |
| C8 | C1 | C4 | O5 | 4.9° | 0.3° |
| C8 | C1 | C4 | O6 | 176.5° | 179.8° |
| C2 | C1 | C4 | O5 | 178.0° | 180.0° |
| C2 | C1 | C4 | O6 | 6.4° | 0.0° |
| C1 | C4 | O5 | O6 | 171.0° | 179.9° |
| C1 | C4 | O6 | C7 | 178.1° | 180.0° |
| O5 | C4 | O6 | C7 | 10.3° | 0.1° |
| C4 | O6 | C7 | H1 | 180.0° | 59.9° |
| C4 | O6 | C7 | H2 | 60.0° | 60.1° |
| C4 | O6 | C7 | H3 | 60.0° | 180.0° |
| O6 | C7 | H1 | H2 | 120.0° | 120.0° |
| O6 | C7 | H1 | H3 | 120.0° | 120.0° |
| O6 | C7 | H2 | H3 | 120.0° | 120.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H6 | C15 | C16 | H7 | 1.3° | 0.0° |
| H8 | C18 | C19 | H9 | 4.0° | 0.4° |
| H11 | C24 | C25 | H12 | 3.9° | 0.1° |
| H13 | C27 | C28 | H14 | 4.2° | 0.1° |
| H15 | C30 | H16 | H17 | 120.0° | 120.0° |
| H18 | C31 | H19 | H20 | 120.0° | 120.0° |
| H21 | C32 | H22 | H23 | 120.0° | 120.0° |
