LL5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C20 | sing | 1.53Å | 1.51Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C7 | C19 | sing | 1.51Å | 1.54Å | |
| N33 | C19 | sing | 1.47Å | 1.50Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N33 | HN33 | sing | 1.01Å | 1.00Å | |
| N33 | HN3A | sing | 1.01Å | 1.00Å | |
| O32 | C7 | doub | 1.21Å | 1.25Å | |
| C7 | N1 | sing | 1.35Å | 1.32Å | |
| C6 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C14 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O26 | C14 | sing | 1.34Å | 1.32Å | Aromatic |
| C14 | N23 | doub | 1.31Å | 1.28Å | Aromatic |
| C24 | N23 | sing | 1.35Å | 1.36Å | Aromatic |
| N25 | O26 | sing | 1.21Å | 1.48Å | Aromatic |
| N25 | C24 | doub | 1.31Å | 1.31Å | Aromatic |
| C24 | C27 | sing | 1.48Å | 1.36Å | Aromatic |
| S28 | C27 | sing | 1.76Å | 1.71Å | Aromatic |
| C27 | C31 | doub | 1.35Å | 1.31Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | doub | 1.34Å | 1.38Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| S28 | C29 | sing | 1.76Å | 1.66Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C22 | H22 | 109.5° | 109.5° |
| C20 | C22 | H22A | 109.4° | 109.4° |
| C20 | C22 | H22B | 109.5° | 109.4° |
| C22 | C20 | C19 | 109.9° | 109.5° |
| C22 | C20 | C21 | 116.7° | 109.5° |
| C22 | C20 | H20 | 104.2° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| C19 | C20 | C21 | 110.1° | 109.5° |
| C19 | C20 | H20 | 111.6° | 109.5° |
| C20 | C19 | C7 | 109.6° | 109.5° |
| C20 | C19 | N33 | 103.6° | 109.5° |
| C20 | C19 | H19 | 113.4° | 109.4° |
| C21 | C20 | H20 | 104.0° | 109.4° |
| C20 | C21 | H21 | 109.5° | 109.4° |
| C20 | C21 | H21A | 109.4° | 109.4° |
| C20 | C21 | H21B | 109.4° | 109.4° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| C7 | C19 | N33 | 110.1° | 109.5° |
| C7 | C19 | H19 | 107.2° | 109.4° |
| C19 | C7 | O32 | 123.1° | 120.0° |
| C19 | C7 | N1 | 121.7° | 120.1° |
| N33 | C19 | H19 | 112.9° | 109.5° |
| C19 | N33 | HN33 | 109.5° | 111.0° |
| C19 | N33 | HN3A | 109.4° | 111.0° |
| HN33 | N33 | HN3A | 109.5° | 111.1° |
| O32 | C7 | N1 | 115.2° | 120.0° |
| C7 | N1 | C6 | 121.1° | 120.6° |
| C7 | N1 | C2 | 123.8° | 120.7° |
| C6 | N1 | C2 | 114.5° | 118.7° |
| N1 | C6 | C5 | 109.8° | 108.8° |
| N1 | C6 | H6 | 109.4° | 109.6° |
| N1 | C6 | H6A | 109.3° | 109.6° |
| N1 | C2 | C3 | 104.8° | 108.8° |
| N1 | C2 | H2 | 111.1° | 109.6° |
| N1 | C2 | H2A | 111.1° | 109.6° |
| C3 | C2 | H2 | 111.1° | 109.6° |
| C3 | C2 | H2A | 111.0° | 109.7° |
| C2 | C3 | C4 | 109.4° | 109.3° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| H2 | C2 | H2A | 107.8° | 109.6° |
| C4 | C3 | H3 | 109.5° | 109.5° |
| C4 | C3 | H3A | 109.5° | 109.5° |
| C3 | C4 | C5 | 108.1° | 109.4° |
| C3 | C4 | C14 | 110.1° | 109.2° |
| C3 | C4 | H4 | 109.6° | 109.7° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.6° |
| C5 | C6 | H6A | 109.4° | 109.7° |
| C6 | C5 | C4 | 109.5° | 109.4° |
| C6 | C5 | H5 | 109.5° | 109.5° |
| C6 | C5 | H5A | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.6° | 109.6° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.5° | 109.3° |
| C5 | C4 | C14 | 108.5° | 109.5° |
| C5 | C4 | H4 | 111.2° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| C14 | C4 | H4 | 109.3° | 109.5° |
| C4 | C14 | O26 | 124.5° | 126.4° |
| C4 | C14 | N23 | 123.4° | 126.4° |
| O26 | C14 | N23 | 112.1° | 107.2° |
| C14 | O26 | N25 | 104.6° | 110.1° |
| C14 | N23 | C24 | 108.7° | 105.6° |
| N23 | C24 | N25 | 109.9° | 107.1° |
| N23 | C24 | C27 | 125.0° | 126.4° |
| O26 | N25 | C24 | 104.5° | 110.1° |
| N25 | C24 | C27 | 125.0° | 126.4° |
| C24 | C27 | S28 | 122.0° | 125.3° |
| C24 | C27 | C31 | 127.6° | 125.3° |
| S28 | C27 | C31 | 110.2° | 109.5° |
| C27 | S28 | C29 | 96.8° | 91.0° |
| C27 | C31 | C30 | 109.1° | 114.8° |
| C27 | C31 | H31 | 125.4° | 122.7° |
| C30 | C31 | H31 | 125.4° | 122.6° |
| C31 | C30 | C29 | 121.0° | 115.0° |
| C31 | C30 | H30 | 119.5° | 122.5° |
| C29 | C30 | H30 | 119.5° | 122.5° |
| C30 | C29 | S28 | 102.9° | 109.7° |
| C30 | C29 | H29 | 128.6° | 125.1° |
| S28 | C29 | H29 | 128.5° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C22 | H22 | H22A | 120.0° | 120.0° |
| C20 | C22 | H22 | H22B | 120.0° | 120.0° |
| C20 | C22 | H22A | H22B | 120.0° | 120.0° |
| C22 | C20 | C19 | C21 | 129.9° | 120.0° |
| C22 | C20 | C19 | H20 | 115.1° | 120.0° |
| C22 | C20 | C21 | H20 | 114.1° | 120.0° |
| C22 | C20 | C21 | H21 | 180.0° | 60.0° |
| C22 | C20 | C21 | H21A | 60.0° | 180.0° |
| C22 | C20 | C21 | H21B | 60.0° | 60.0° |
| C22 | C20 | C19 | C7 | 28.7° | 65.4° |
| C22 | C20 | C19 | N33 | 146.3° | 174.6° |
| C22 | C20 | C19 | H19 | 91.0° | 54.5° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H22 | C22 | C20 | C19 | 180.0° | 55.5° |
| H22 | C22 | C20 | C21 | 53.7° | 64.5° |
| H22 | C22 | C20 | H20 | 60.3° | 175.5° |
| H22A | C22 | C20 | C19 | 60.0° | 175.5° |
| H22A | C22 | C20 | C21 | 173.7° | 55.5° |
| H22A | C22 | C20 | H20 | 59.7° | 64.5° |
| H22B | C22 | C20 | C19 | 60.0° | 64.5° |
| H22B | C22 | C20 | C21 | 66.3° | 175.5° |
| H22B | C22 | C20 | H20 | 179.7° | 55.5° |
| C19 | C20 | C21 | H20 | 119.7° | 120.0° |
| C19 | C20 | C21 | H21 | 53.8° | 60.0° |
| C19 | C20 | C21 | H21A | 173.8° | 60.0° |
| C19 | C20 | C21 | H21B | 66.2° | 180.0° |
| C20 | C19 | C7 | N33 | 113.4° | 120.0° |
| C20 | C19 | C7 | H19 | 123.4° | 119.9° |
| C20 | C19 | N33 | H19 | 123.0° | 120.0° |
| C20 | C19 | N33 | HN33 | 180.0° | 176.0° |
| C20 | C19 | N33 | HN3A | 60.0° | 60.0° |
| C20 | C19 | C7 | O32 | 83.2° | 94.7° |
| C20 | C19 | C7 | N1 | 97.9° | 85.3° |
| C20 | C21 | H21 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21B | 120.0° | 119.9° |
| C20 | C21 | H21A | H21B | 120.0° | 120.0° |
| C21 | C20 | C19 | C7 | 158.6° | 174.6° |
| C21 | C20 | C19 | N33 | 83.9° | 54.6° |
| C21 | C20 | C19 | H19 | 38.9° | 65.5° |
| H20 | C20 | C21 | H21 | 65.9° | 180.0° |
| H20 | C20 | C21 | H21A | 54.1° | 60.0° |
| H20 | C20 | C21 | H21B | 174.1° | 60.0° |
| H20 | C20 | C19 | C7 | 86.4° | 54.7° |
| H20 | C20 | C19 | N33 | 31.1° | 65.3° |
| H20 | C20 | C19 | H19 | 153.8° | 174.6° |
| H21 | C21 | H21A | H21B | 120.0° | 120.1° |
| C7 | C19 | N33 | H19 | 119.8° | 120.0° |
| C7 | C19 | N33 | HN33 | 62.8° | 64.0° |
| C7 | C19 | N33 | HN3A | 57.2° | 60.0° |
| C19 | C7 | O32 | N1 | 179.0° | 180.0° |
| C19 | C7 | N1 | C6 | 176.1° | 4.0° |
| C19 | C7 | N1 | C2 | 5.3° | 176.3° |
| C19 | N33 | HN33 | HN3A | 120.0° | 124.0° |
| N33 | C19 | C7 | O32 | 30.2° | 25.3° |
| N33 | C19 | C7 | N1 | 148.7° | 154.7° |
| H19 | C19 | N33 | HN33 | 56.9° | 56.0° |
| H19 | C19 | N33 | HN3A | 176.9° | 180.0° |
| H19 | C19 | C7 | O32 | 153.4° | 145.4° |
| H19 | C19 | C7 | N1 | 25.6° | 34.6° |
| O32 | C7 | N1 | C6 | 4.9° | 176.0° |
| O32 | C7 | N1 | C2 | 175.6° | 3.7° |
| C7 | N1 | C6 | C2 | 171.6° | 179.7° |
| C7 | N1 | C2 | C3 | 108.3° | 126.4° |
| C7 | N1 | C2 | H2 | 131.7° | 113.9° |
| C7 | N1 | C2 | H2A | 11.7° | 6.5° |
| C7 | N1 | C6 | C5 | 112.9° | 126.4° |
| C7 | N1 | C6 | H6 | 7.1° | 6.6° |
| C7 | N1 | C6 | H6A | 127.1° | 113.7° |
| C6 | N1 | C2 | C3 | 63.0° | 53.3° |
| C6 | N1 | C2 | H2 | 57.0° | 66.4° |
| C6 | N1 | C2 | H2A | 177.0° | 173.2° |
| N1 | C6 | C5 | H6 | 120.0° | 119.8° |
| N1 | C6 | C5 | H6A | 120.0° | 119.9° |
| N1 | C6 | H6 | H6A | 119.8° | 120.3° |
| N1 | C6 | C5 | C4 | 52.7° | 54.7° |
| N1 | C6 | C5 | H5 | 67.2° | 65.3° |
| N1 | C6 | C5 | H5A | 172.7° | 174.6° |
| N1 | C2 | C3 | H2 | 120.0° | 119.8° |
| N1 | C2 | C3 | H2A | 120.0° | 119.8° |
| N1 | C2 | H2 | H2A | 121.9° | 120.3° |
| N1 | C2 | C3 | C4 | 65.0° | 54.6° |
| N1 | C2 | C3 | H3 | 175.0° | 174.6° |
| N1 | C2 | C3 | H3A | 55.0° | 65.3° |
| C2 | N1 | C6 | C5 | 58.7° | 53.3° |
| C2 | N1 | C6 | H6 | 178.7° | 173.1° |
| C2 | N1 | C6 | H6A | 61.3° | 66.6° |
| C3 | C2 | H2 | H2A | 121.9° | 120.4° |
| C2 | C3 | C4 | H3 | 120.0° | 119.9° |
| C2 | C3 | C4 | H3A | 120.0° | 119.9° |
| C2 | C3 | H3 | H3A | 120.0° | 120.1° |
| C2 | C3 | C4 | C5 | 64.1° | 61.6° |
| C2 | C3 | C4 | C14 | 177.5° | 178.5° |
| C2 | C3 | C4 | H4 | 57.3° | 58.5° |
| H2 | C2 | C3 | C4 | 55.0° | 65.2° |
| H2 | C2 | C3 | H3 | 65.0° | 54.8° |
| H2 | C2 | C3 | H3A | 175.0° | 174.9° |
| H2A | C2 | C3 | C4 | 175.0° | 174.5° |
| H2A | C2 | C3 | H3 | 55.0° | 65.6° |
| H2A | C2 | C3 | H3A | 65.0° | 54.5° |
| C4 | C3 | H3 | H3A | 120.0° | 120.1° |
| C3 | C4 | C5 | C6 | 56.7° | 61.7° |
| C3 | C4 | C5 | C14 | 119.4° | 119.7° |
| C3 | C4 | C5 | H4 | 120.4° | 120.3° |
| C3 | C4 | C5 | H5 | 63.2° | 58.4° |
| C3 | C4 | C5 | H5A | 176.7° | 178.4° |
| C3 | C4 | C14 | H4 | 120.4° | 120.2° |
| C3 | C4 | C14 | O26 | 83.7° | 59.6° |
| C3 | C4 | C14 | N23 | 95.6° | 120.2° |
| H3 | C3 | C4 | C5 | 175.9° | 178.5° |
| H3 | C3 | C4 | C14 | 57.5° | 58.6° |
| H3 | C3 | C4 | H4 | 62.7° | 61.4° |
| H3A | C3 | C4 | C5 | 55.9° | 58.3° |
| H3A | C3 | C4 | C14 | 62.5° | 61.5° |
| H3A | C3 | C4 | H4 | 177.3° | 178.4° |
| C5 | C6 | H6 | H6A | 119.9° | 120.4° |
| C6 | C5 | C4 | H5 | 120.0° | 120.1° |
| C6 | C5 | C4 | H5A | 120.0° | 119.9° |
| C6 | C5 | H5 | H5A | 120.0° | 120.1° |
| C6 | C5 | C4 | C14 | 176.2° | 178.7° |
| C6 | C5 | C4 | H4 | 63.6° | 58.6° |
| H6 | C6 | C5 | C4 | 172.8° | 174.5° |
| H6 | C6 | C5 | H5 | 52.8° | 54.5° |
| H6 | C6 | C5 | H5A | 67.2° | 65.7° |
| H6A | C6 | C5 | C4 | 67.3° | 65.1° |
| H6A | C6 | C5 | H5 | 172.8° | 174.8° |
| H6A | C6 | C5 | H5A | 52.7° | 54.7° |
| C4 | C5 | H5 | H5A | 120.0° | 119.9° |
| C5 | C4 | C14 | H4 | 121.4° | 120.0° |
| C5 | C4 | C14 | O26 | 34.5° | 60.2° |
| C5 | C4 | C14 | N23 | 146.2° | 120.0° |
| H5 | C5 | C4 | C14 | 56.2° | 61.3° |
| H5 | C5 | C4 | H4 | 176.4° | 178.7° |
| H5A | C5 | C4 | C14 | 63.8° | 58.7° |
| H5A | C5 | C4 | H4 | 56.4° | 61.3° |
| C4 | C14 | O26 | N23 | 179.4° | 179.8° |
| C4 | C14 | N23 | C24 | 179.9° | 179.9° |
| C4 | C14 | O26 | N25 | 177.3° | 180.0° |
| H4 | C4 | C14 | O26 | 155.9° | 179.7° |
| H4 | C4 | C14 | N23 | 24.8° | 0.1° |
| O26 | C14 | N23 | C24 | 0.5° | 0.2° |
| C14 | O26 | N25 | C24 | 4.0° | 0.1° |
| N23 | C14 | O26 | N25 | 2.1° | 0.2° |
| C14 | N23 | C24 | N25 | 3.3° | 0.2° |
| C14 | N23 | C24 | C27 | 179.1° | 179.9° |
| N23 | C24 | N25 | O26 | 4.4° | 0.1° |
| N23 | C24 | N25 | C27 | 175.8° | 179.9° |
| N23 | C24 | C27 | S28 | 171.3° | 0.4° |
| N23 | C24 | C27 | C31 | 14.0° | 180.0° |
| O26 | N25 | C24 | C27 | 179.8° | 180.0° |
| N25 | C24 | C27 | S28 | 13.6° | 179.7° |
| N25 | C24 | C27 | C31 | 161.2° | 0.0° |
| C24 | C27 | S28 | C31 | 175.5° | 179.7° |
| C24 | C27 | C31 | C30 | 175.4° | 180.0° |
| C24 | C27 | C31 | H31 | 4.6° | 0.1° |
| C24 | C27 | S28 | C29 | 176.5° | 180.0° |
| S28 | C27 | C31 | C30 | 0.2° | 0.3° |
| S28 | C27 | C31 | H31 | 179.8° | 179.7° |
| C27 | S28 | C29 | C30 | 1.2° | 0.3° |
| C27 | S28 | C29 | H29 | 178.8° | 179.9° |
| C27 | C31 | C30 | H31 | 180.0° | 179.9° |
| C27 | C31 | C30 | C29 | 0.9° | 0.1° |
| C27 | C31 | C30 | H30 | 179.1° | 180.0° |
| C31 | C27 | S28 | C29 | 0.9° | 0.4° |
| C31 | C30 | C29 | H30 | 180.0° | 179.9° |
| C31 | C30 | C29 | S28 | 1.5° | 0.2° |
| C31 | C30 | C29 | H29 | 178.6° | 180.0° |
| H31 | C31 | C30 | C29 | 179.1° | 180.0° |
| H31 | C31 | C30 | H30 | 0.9° | 0.0° |
| C30 | C29 | S28 | H29 | 180.0° | 179.8° |
| H30 | C30 | C29 | S28 | 178.5° | 179.7° |
| H30 | C30 | C29 | H29 | 1.4° | 0.1° |
