LTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S21 | C20 | sing | 1.84Å | 1.77Å | |
| S21 | C22 | sing | 1.84Å | 1.75Å | |
| C20 | C19 | sing | 1.55Å | 1.55Å | |
| C22 | N18 | sing | 1.47Å | 1.48Å | |
| O17 | S13 | doub | 1.42Å | 1.46Å | |
| N18 | C19 | sing | 1.45Å | 1.48Å | |
| N18 | S13 | sing | 1.66Å | 1.58Å | |
| C19 | C23 | sing | 1.51Å | 1.50Å | |
| S13 | O16 | doub | 1.42Å | 1.44Å | |
| S13 | N10 | sing | 1.66Å | 1.54Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å | |
| C23 | N25 | sing | 1.35Å | 1.32Å | |
| N25 | O26 | sing | 1.42Å | 1.35Å | |
| N10 | C09 | sing | 1.47Å | 1.44Å | |
| N10 | C11 | sing | 1.47Å | 1.49Å | |
| C09 | C08 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C08 | N07 | sing | 1.47Å | 1.45Å | |
| C12 | N07 | sing | 1.47Å | 1.46Å | |
| N07 | C04 | sing | 1.39Å | 1.39Å | |
| C15 | C03 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.41Å | Aromatic |
| C01 | C14 | sing | 1.43Å | 1.27Å | |
| C14 | N27 | trip | 1.14Å | 1.19Å | |
| N25 | H1 | sing | 0.97Å | 1.00Å | |
| O26 | H2 | sing | 0.97Å | 0.95Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.08Å | 1.08Å | |
| C06 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C02 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | S21 | C22 | 101.9° | 93.9° |
| S21 | C20 | C19 | 102.6° | 101.3° |
| S21 | C20 | H4 | 111.2° | 111.1° |
| S21 | C20 | H5 | 111.2° | 111.1° |
| S21 | C22 | N18 | 104.5° | 102.6° |
| S21 | C22 | H6 | 110.7° | 110.7° |
| S21 | C22 | H7 | 110.7° | 110.8° |
| C20 | C19 | N18 | 111.9° | 113.1° |
| C20 | C19 | C23 | 110.6° | 108.7° |
| C20 | C19 | H3 | 107.0° | 108.7° |
| C19 | C20 | H4 | 111.2° | 111.1° |
| C19 | C20 | H5 | 111.2° | 111.0° |
| C22 | N18 | C19 | 113.5° | 115.3° |
| C22 | N18 | S13 | 120.7° | 122.4° |
| N18 | C22 | H6 | 110.7° | 110.9° |
| N18 | C22 | H7 | 110.7° | 110.7° |
| O17 | S13 | N18 | 101.1° | 106.4° |
| O17 | S13 | O16 | 114.4° | 123.2° |
| O17 | S13 | N10 | 111.8° | 106.4° |
| C19 | N18 | S13 | 125.8° | 122.3° |
| N18 | C19 | C23 | 111.7° | 108.7° |
| N18 | C19 | H3 | 107.8° | 108.8° |
| N18 | S13 | O16 | 108.0° | 106.4° |
| N18 | S13 | N10 | 111.5° | 107.2° |
| C19 | C23 | O24 | 124.9° | 119.9° |
| C19 | C23 | N25 | 114.4° | 120.0° |
| C23 | C19 | H3 | 107.5° | 108.7° |
| O16 | S13 | N10 | 109.7° | 106.4° |
| S13 | N10 | C09 | 117.1° | 120.9° |
| S13 | N10 | C11 | 121.0° | 120.9° |
| O24 | C23 | N25 | 120.7° | 120.0° |
| C23 | N25 | O26 | 110.9° | 120.0° |
| C23 | N25 | H1 | 124.5° | 120.0° |
| O26 | N25 | H1 | 124.5° | 120.0° |
| N25 | O26 | H2 | 109.5° | 114.0° |
| C09 | N10 | C11 | 121.6° | 118.2° |
| N10 | C09 | C08 | 110.5° | 108.5° |
| N10 | C09 | H12 | 109.2° | 109.6° |
| N10 | C09 | H13 | 109.2° | 109.7° |
| N10 | C11 | C12 | 110.8° | 108.5° |
| N10 | C11 | H8 | 109.2° | 109.6° |
| N10 | C11 | H9 | 109.1° | 109.6° |
| C09 | C08 | N07 | 114.4° | 109.4° |
| C08 | C09 | H12 | 109.2° | 109.6° |
| C08 | C09 | H13 | 109.2° | 109.6° |
| C09 | C08 | H14 | 108.2° | 109.5° |
| C09 | C08 | H15 | 108.3° | 109.5° |
| C11 | C12 | N07 | 107.9° | 109.4° |
| C12 | C11 | H8 | 109.1° | 109.6° |
| C12 | C11 | H9 | 109.1° | 109.6° |
| C11 | C12 | H10 | 109.9° | 109.5° |
| C11 | C12 | H11 | 109.8° | 109.5° |
| C08 | N07 | C12 | 122.3° | 111.1° |
| C08 | N07 | C04 | 117.3° | 110.9° |
| N07 | C08 | H14 | 108.2° | 109.5° |
| N07 | C08 | H15 | 108.2° | 109.3° |
| C12 | N07 | C04 | 119.9° | 111.0° |
| N07 | C12 | H10 | 109.9° | 109.5° |
| N07 | C12 | H11 | 109.9° | 109.5° |
| N07 | C04 | C03 | 125.9° | 119.9° |
| N07 | C04 | C05 | 114.5° | 119.9° |
| C15 | C03 | C04 | 126.5° | 120.0° |
| C15 | C03 | C02 | 112.1° | 120.0° |
| C03 | C15 | H18 | 109.5° | 109.5° |
| C03 | C15 | H19 | 109.5° | 109.5° |
| C03 | C15 | H20 | 109.5° | 109.5° |
| C03 | C04 | C05 | 119.5° | 120.2° |
| C04 | C03 | C02 | 121.4° | 120.0° |
| C04 | C05 | C06 | 119.2° | 120.0° |
| C04 | C05 | H16 | 120.4° | 120.0° |
| C03 | C02 | C01 | 118.5° | 120.0° |
| C03 | C02 | H21 | 120.8° | 120.0° |
| C05 | C06 | C01 | 118.9° | 120.0° |
| C06 | C05 | H16 | 120.4° | 120.0° |
| C05 | C06 | H17 | 120.5° | 120.0° |
| C02 | C01 | C06 | 122.4° | 119.8° |
| C02 | C01 | C14 | 114.8° | 120.1° |
| C01 | C02 | H21 | 120.7° | 120.0° |
| C06 | C01 | C14 | 122.8° | 120.1° |
| C01 | C06 | H17 | 120.5° | 120.0° |
| C01 | C14 | N27 | 179.1° | 179.9° |
| H4 | C20 | H5 | 109.4° | 110.9° |
| H6 | C22 | H7 | 109.5° | 110.8° |
| H8 | C11 | H9 | 109.5° | 109.8° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.8° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.4° | 109.4° |
| H18 | C15 | H20 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S21 | C20 | C19 | H4 | 118.9° | 118.0° |
| S21 | C20 | C19 | H5 | 118.9° | 118.0° |
| C20 | S21 | C22 | N18 | 7.8° | 33.4° |
| S21 | C20 | C19 | N18 | 18.9° | 23.2° |
| S21 | C20 | C19 | C23 | 106.4° | 144.1° |
| S21 | C20 | C19 | H3 | 136.8° | 97.8° |
| S21 | C20 | H4 | H5 | 123.2° | 124.1° |
| C20 | S21 | C22 | H6 | 127.1° | 151.8° |
| C20 | S21 | C22 | H7 | 111.3° | 84.9° |
| C22 | S21 | C20 | C19 | 6.1° | 32.3° |
| S21 | C22 | N18 | H6 | 119.2° | 118.3° |
| S21 | C22 | N18 | H7 | 119.2° | 118.3° |
| S21 | C22 | N18 | C19 | 20.8° | 24.7° |
| S21 | C22 | N18 | S13 | 157.5° | 155.2° |
| C22 | S21 | C20 | H4 | 125.0° | 150.3° |
| C22 | S21 | C20 | H5 | 112.8° | 85.7° |
| S21 | C22 | H6 | H7 | 122.3° | 123.4° |
| C20 | C19 | N18 | C22 | 27.2° | 0.9° |
| C20 | C19 | N18 | C23 | 124.6° | 120.9° |
| C20 | C19 | N18 | H3 | 117.4° | 120.9° |
| C20 | C19 | N18 | S13 | 151.0° | 178.9° |
| C20 | C19 | C23 | H3 | 116.5° | 118.2° |
| C20 | C19 | C23 | O24 | 71.9° | 92.3° |
| C20 | C19 | C23 | N25 | 108.2° | 87.4° |
| C19 | C20 | H4 | H5 | 123.2° | 124.0° |
| C22 | N18 | S13 | O17 | 26.4° | 158.4° |
| C22 | N18 | C19 | S13 | 178.1° | 179.9° |
| C22 | N18 | C19 | C23 | 97.5° | 120.0° |
| C22 | N18 | S13 | O16 | 146.9° | 25.5° |
| C22 | N18 | S13 | N10 | 92.6° | 88.1° |
| C22 | N18 | C19 | H3 | 144.6° | 121.8° |
| N18 | C22 | H6 | H7 | 122.3° | 123.3° |
| O17 | S13 | N18 | C19 | 151.6° | 21.7° |
| O17 | S13 | N18 | O16 | 120.5° | 133.0° |
| O17 | S13 | N18 | N10 | 118.9° | 113.5° |
| O17 | S13 | O16 | N10 | 126.5° | 122.9° |
| O17 | S13 | N10 | C09 | 21.6° | 156.3° |
| O17 | S13 | N10 | C11 | 164.5° | 23.9° |
| N18 | C19 | C23 | H3 | 118.1° | 118.3° |
| C19 | N18 | S13 | O16 | 31.1° | 154.7° |
| C19 | N18 | S13 | N10 | 89.5° | 91.8° |
| N18 | C19 | C23 | O24 | 53.5° | 31.2° |
| N18 | C19 | C23 | N25 | 126.5° | 149.1° |
| N18 | C19 | C20 | H4 | 137.8° | 141.2° |
| N18 | C19 | C20 | H5 | 100.0° | 94.8° |
| C19 | N18 | C22 | H6 | 140.0° | 143.0° |
| C19 | N18 | C22 | H7 | 98.4° | 93.6° |
| S13 | N18 | C19 | C23 | 84.4° | 60.2° |
| N18 | S13 | O16 | N10 | 121.7° | 114.1° |
| N18 | S13 | N10 | C09 | 90.8° | 90.2° |
| N18 | S13 | N10 | C11 | 83.1° | 89.6° |
| S13 | N18 | C19 | H3 | 33.5° | 58.0° |
| S13 | N18 | C22 | H6 | 38.3° | 36.9° |
| S13 | N18 | C22 | H7 | 83.3° | 86.5° |
| C19 | C23 | O24 | N25 | 179.9° | 179.7° |
| C19 | C23 | N25 | O26 | 171.3° | 179.7° |
| C19 | C23 | N25 | H1 | 8.7° | 0.2° |
| C23 | C19 | C20 | H4 | 12.5° | 97.9° |
| C23 | C19 | C20 | H5 | 134.7° | 26.1° |
| O16 | S13 | N10 | C09 | 149.6° | 23.4° |
| O16 | S13 | N10 | C11 | 36.5° | 156.8° |
| S13 | N10 | C09 | C11 | 173.8° | 179.8° |
| S13 | N10 | C09 | C08 | 160.1° | 128.8° |
| S13 | N10 | C11 | C12 | 150.6° | 128.9° |
| S13 | N10 | C11 | H8 | 89.2° | 111.5° |
| S13 | N10 | C11 | H9 | 30.5° | 9.2° |
| S13 | N10 | C09 | H12 | 79.8° | 9.1° |
| S13 | N10 | C09 | H13 | 39.9° | 111.4° |
| O24 | C23 | N25 | O26 | 8.7° | 0.0° |
| O24 | C23 | N25 | H1 | 171.3° | 180.0° |
| O24 | C23 | C19 | H3 | 171.6° | 149.5° |
| C23 | N25 | O26 | H1 | 180.0° | 180.0° |
| C23 | N25 | O26 | H2 | 4.2° | 180.0° |
| N25 | C23 | C19 | H3 | 8.3° | 30.8° |
| N10 | C09 | C08 | H12 | 120.2° | 119.7° |
| N10 | C09 | C08 | H13 | 120.2° | 119.8° |
| C09 | N10 | C11 | C12 | 35.8° | 50.9° |
| N10 | C09 | C08 | N07 | 44.0° | 54.0° |
| C09 | N10 | C11 | H8 | 84.4° | 68.7° |
| C09 | N10 | C11 | H9 | 156.0° | 170.6° |
| N10 | C09 | H12 | H13 | 119.5° | 120.5° |
| N10 | C09 | C08 | H14 | 164.7° | 66.1° |
| N10 | C09 | C08 | H15 | 76.7° | 173.8° |
| C11 | N10 | C09 | C08 | 13.7° | 51.0° |
| N10 | C11 | C12 | H8 | 120.2° | 119.7° |
| N10 | C11 | C12 | H9 | 120.2° | 119.7° |
| N10 | C11 | C12 | N07 | 53.3° | 53.8° |
| N10 | C11 | H8 | H9 | 119.4° | 120.5° |
| N10 | C11 | C12 | H10 | 173.1° | 173.8° |
| N10 | C11 | C12 | H11 | 66.5° | 66.2° |
| C11 | N10 | C09 | H12 | 106.4° | 170.6° |
| C11 | N10 | C09 | H13 | 133.9° | 68.8° |
| C09 | C08 | N07 | H14 | 120.7° | 120.1° |
| C09 | C08 | N07 | H15 | 120.7° | 120.0° |
| C09 | C08 | N07 | C12 | 24.8° | 63.4° |
| C09 | C08 | N07 | C04 | 147.5° | 172.7° |
| C08 | C09 | H12 | H13 | 119.5° | 120.5° |
| C09 | C08 | H14 | H15 | 117.8° | 120.1° |
| C11 | C12 | N07 | C08 | 25.0° | 63.3° |
| C11 | C12 | N07 | H10 | 119.8° | 120.0° |
| C11 | C12 | N07 | H11 | 119.8° | 120.0° |
| C11 | C12 | N07 | C04 | 163.0° | 172.8° |
| C12 | C11 | H8 | H9 | 119.4° | 120.5° |
| C11 | C12 | H10 | H11 | 120.7° | 120.0° |
| C08 | N07 | C12 | C04 | 172.1° | 123.9° |
| C08 | N07 | C04 | C03 | 38.4° | 115.9° |
| C08 | N07 | C04 | C05 | 138.1° | 63.7° |
| C08 | N07 | C12 | H10 | 144.7° | 176.7° |
| C08 | N07 | C12 | H11 | 94.8° | 56.7° |
| N07 | C08 | C09 | H12 | 76.2° | 173.6° |
| N07 | C08 | C09 | H13 | 164.2° | 65.8° |
| N07 | C08 | H14 | H15 | 117.7° | 119.9° |
| C12 | N07 | C04 | C03 | 149.1° | 120.0° |
| C12 | N07 | C04 | C05 | 34.3° | 60.3° |
| N07 | C12 | C11 | H8 | 66.9° | 65.9° |
| N07 | C12 | C11 | H9 | 173.5° | 173.5° |
| N07 | C12 | H10 | H11 | 120.7° | 120.1° |
| C12 | N07 | C08 | H14 | 145.5° | 56.7° |
| C12 | N07 | C08 | H15 | 96.0° | 176.7° |
| N07 | C04 | C03 | C15 | 1.7° | 0.1° |
| N07 | C04 | C03 | C05 | 176.4° | 179.7° |
| N07 | C04 | C03 | C02 | 177.1° | 180.0° |
| N07 | C04 | C05 | C06 | 175.5° | 180.0° |
| C04 | N07 | C12 | H10 | 43.2° | 52.8° |
| C04 | N07 | C12 | H11 | 77.3° | 67.3° |
| C04 | N07 | C08 | H14 | 26.8° | 67.3° |
| C04 | N07 | C08 | H15 | 91.8° | 52.7° |
| N07 | C04 | C05 | H16 | 4.5° | 0.1° |
| C15 | C03 | C04 | C02 | 178.8° | 179.9° |
| C15 | C03 | C04 | C05 | 178.1° | 179.8° |
| C15 | C03 | C02 | C01 | 177.8° | 179.9° |
| C03 | C15 | H18 | H19 | 120.0° | 120.0° |
| C03 | C15 | H18 | H20 | 120.0° | 120.0° |
| C03 | C15 | H19 | H20 | 120.0° | 120.0° |
| C15 | C03 | C02 | H21 | 2.2° | 0.1° |
| C03 | C04 | C05 | C06 | 1.3° | 0.4° |
| C04 | C03 | C02 | C01 | 1.2° | 0.0° |
| C03 | C04 | C05 | H16 | 178.7° | 179.7° |
| C04 | C03 | C15 | H18 | 90.7° | 90.0° |
| C04 | C03 | C15 | H19 | 149.3° | 150.0° |
| C04 | C03 | C15 | H20 | 29.3° | 30.0° |
| C04 | C03 | C02 | H21 | 178.8° | 180.0° |
| C05 | C04 | C03 | C02 | 0.7° | 0.3° |
| C04 | C05 | C06 | H16 | 180.0° | 179.9° |
| C04 | C05 | C06 | C01 | 2.8° | 0.1° |
| C04 | C05 | C06 | H17 | 177.3° | 180.0° |
| C03 | C02 | C01 | H21 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.4° | 0.2° |
| C03 | C02 | C01 | C14 | 179.4° | 180.0° |
| C02 | C03 | C15 | H18 | 90.4° | 89.9° |
| C02 | C03 | C15 | H19 | 29.6° | 30.0° |
| C02 | C03 | C15 | H20 | 149.6° | 150.0° |
| C05 | C06 | C01 | C02 | 2.4° | 0.2° |
| C05 | C06 | C01 | H17 | 180.0° | 179.9° |
| C05 | C06 | C01 | C14 | 178.6° | 180.0° |
| C02 | C01 | C06 | C14 | 179.0° | 179.8° |
| C02 | C01 | C14 | N27 | 174.8° | 120.4° |
| C02 | C01 | C06 | H17 | 177.6° | 179.7° |
| C06 | C01 | C14 | N27 | 4.3° | 59.4° |
| C01 | C06 | C05 | H16 | 177.2° | 180.0° |
| C06 | C01 | C02 | H21 | 179.6° | 179.8° |
| C14 | C01 | C06 | H17 | 1.3° | 0.1° |
| C14 | C01 | C02 | H21 | 0.6° | 0.0° |
| H1 | N25 | O26 | H2 | 175.9° | 0.0° |
| H3 | C19 | C20 | H4 | 104.3° | 20.3° |
| H3 | C19 | C20 | H5 | 17.9° | 144.2° |
| H8 | C11 | C12 | H10 | 52.9° | 54.1° |
| H8 | C11 | C12 | H11 | 173.3° | 174.1° |
| H9 | C11 | C12 | H10 | 66.7° | 66.5° |
| H9 | C11 | C12 | H11 | 53.7° | 53.5° |
| H12 | C09 | C08 | H14 | 44.5° | 53.6° |
| H12 | C09 | C08 | H15 | 163.1° | 66.5° |
| H13 | C09 | C08 | H14 | 75.1° | 174.1° |
| H13 | C09 | C08 | H15 | 43.5° | 54.0° |
| H16 | C05 | C06 | H17 | 2.8° | 0.1° |
| H18 | C15 | H19 | H20 | 120.0° | 120.0° |
