TEB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C1 | sing | 1.53Å | 1.54Å | |
| O15 | C8 | sing | 1.43Å | 1.45Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| S16 | C17 | sing | 1.81Å | 1.80Å | |
| S16 | C2 | sing | 1.76Å | 1.74Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C5 | sing | 1.54Å | 1.58Å | |
| C18 | C17 | sing | 1.54Å | 1.56Å | |
| C18 | N19 | sing | 1.48Å | 1.47Å | |
| O14 | C7 | doub | 1.21Å | 1.21Å | |
| C17 | C20 | sing | 1.54Å | 1.57Å | |
| C2 | C3 | doub | 1.35Å | 1.33Å | |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| N19 | C20 | sing | 1.48Å | 1.49Å | |
| N19 | C21 | sing | 1.38Å | 1.33Å | |
| C3 | N4 | sing | 1.40Å | 1.39Å | |
| C3 | C11 | sing | 1.41Å | 1.55Å | |
| N25 | C21 | doub | 1.28Å | 1.27Å | |
| N25 | C24 | sing | 1.45Å | 1.47Å | |
| C21 | S22 | sing | 1.77Å | 1.80Å | |
| O12 | C11 | doub | 1.22Å | 1.24Å | |
| C24 | C23 | sing | 1.54Å | 1.56Å | |
| C11 | O13 | sing | 1.35Å | 1.25Å | |
| S22 | C23 | sing | 1.82Å | 1.82Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C1 | C2 | 111.2° | 110.4° |
| C10 | C1 | C5 | 117.5° | 110.4° |
| C10 | C1 | H1 | 109.2° | 110.5° |
| C1 | C10 | H10 | 109.5° | 109.5° |
| C1 | C10 | H10A | 109.5° | 109.5° |
| C1 | C10 | H10B | 109.5° | 109.5° |
| O15 | C8 | C9 | 109.3° | 109.5° |
| O15 | C8 | C6 | 106.3° | 109.5° |
| O15 | C8 | H8 | 110.0° | 109.4° |
| C8 | O15 | HO15 | 109.5° | 113.9° |
| C9 | C8 | C6 | 113.8° | 109.5° |
| C9 | C8 | H8 | 108.8° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| C8 | C9 | H9B | 109.5° | 109.5° |
| C8 | C6 | C5 | 114.5° | 109.5° |
| C8 | C6 | C7 | 107.2° | 109.5° |
| C8 | C6 | H6 | 108.3° | 109.4° |
| C6 | C8 | H8 | 108.8° | 109.5° |
| C5 | C6 | C7 | 109.5° | 109.5° |
| C6 | C5 | C1 | 119.2° | 110.4° |
| C6 | C5 | N4 | 110.0° | 110.4° |
| C5 | C6 | H6 | 108.2° | 109.5° |
| C6 | C5 | H5 | 108.3° | 110.4° |
| C6 | C7 | O14 | 124.9° | 120.0° |
| C6 | C7 | H7 | 117.5° | 120.0° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C17 | S16 | C2 | 98.1° | 100.0° |
| S16 | C17 | C18 | 113.5° | 113.8° |
| S16 | C17 | C20 | 115.2° | 113.7° |
| S16 | C17 | H17 | 110.4° | 113.0° |
| S16 | C2 | C1 | 123.0° | 125.6° |
| S16 | C2 | C3 | 127.2° | 125.6° |
| C2 | C1 | C5 | 100.8° | 104.6° |
| C1 | C2 | C3 | 109.8° | 108.8° |
| C2 | C1 | H1 | 109.1° | 110.4° |
| C1 | C5 | N4 | 101.6° | 104.6° |
| C1 | C5 | H5 | 107.9° | 110.6° |
| C5 | C1 | H1 | 108.7° | 110.4° |
| C17 | C18 | N19 | 87.6° | 86.1° |
| C18 | C17 | C20 | 89.3° | 86.3° |
| C18 | C17 | H17 | 113.6° | 113.8° |
| C17 | C18 | H18 | 114.6° | 113.8° |
| C17 | C18 | H18A | 114.6° | 113.8° |
| C18 | N19 | C20 | 96.1° | 91.0° |
| C18 | N19 | C21 | 128.0° | 134.5° |
| N19 | C18 | H18 | 114.6° | 113.7° |
| N19 | C18 | H18A | 114.6° | 113.8° |
| O14 | C7 | H7 | 117.5° | 120.0° |
| C17 | C20 | N19 | 86.8° | 86.1° |
| C20 | C17 | H17 | 113.6° | 113.7° |
| C17 | C20 | H20 | 114.8° | 113.8° |
| C17 | C20 | H20A | 114.8° | 113.8° |
| C2 | C3 | N4 | 110.9° | 112.8° |
| C2 | C3 | C11 | 133.2° | 123.6° |
| C5 | N4 | C3 | 111.6° | 109.2° |
| N4 | C5 | H5 | 109.3° | 110.4° |
| C5 | N4 | HN4 | 108.9° | 125.4° |
| C20 | N19 | C21 | 135.8° | 134.5° |
| N19 | C20 | H20 | 114.8° | 113.8° |
| N19 | C20 | H20A | 114.8° | 113.8° |
| N19 | C21 | N25 | 125.5° | 125.0° |
| N19 | C21 | S22 | 118.3° | 125.0° |
| N4 | C3 | C11 | 115.9° | 123.6° |
| C3 | N4 | HN4 | 108.9° | 125.4° |
| C3 | C11 | O12 | 117.6° | 120.0° |
| C3 | C11 | O13 | 113.3° | 120.0° |
| C21 | N25 | C24 | 112.7° | 119.9° |
| N25 | C21 | S22 | 116.2° | 110.0° |
| N25 | C24 | C23 | 108.7° | 111.2° |
| N25 | C24 | H24 | 109.7° | 109.1° |
| N25 | C24 | H24A | 109.6° | 109.2° |
| C21 | S22 | C23 | 88.9° | 95.6° |
| O12 | C11 | O13 | 129.1° | 120.0° |
| C24 | C23 | S22 | 102.6° | 103.3° |
| C23 | C24 | H24 | 109.7° | 109.1° |
| C23 | C24 | H24A | 109.7° | 109.1° |
| C24 | C23 | H23 | 111.2° | 110.7° |
| C24 | C23 | H23A | 111.2° | 110.7° |
| C11 | O13 | HO13 | 109.5° | 114.1° |
| S22 | C23 | H23 | 111.2° | 110.9° |
| S22 | C23 | H23A | 111.2° | 110.5° |
| H9 | C9 | H9A | 109.4° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 113.0° |
| H18 | C18 | H18A | 109.5° | 113.1° |
| H24 | C24 | H24A | 109.4° | 109.0° |
| H23 | C23 | H23A | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C1 | C5 | C6 | 21.3° | 0.0° |
| C10 | C1 | C2 | S16 | 35.8° | 61.2° |
| C10 | C1 | C2 | C5 | 125.3° | 118.8° |
| C10 | C1 | C2 | H1 | 120.4° | 122.5° |
| C10 | C1 | C5 | H1 | 124.5° | 122.5° |
| C10 | C1 | C2 | C3 | 145.7° | 118.8° |
| C10 | C1 | C5 | N4 | 142.4° | 118.8° |
| C10 | C1 | C5 | H5 | 102.7° | 122.4° |
| C1 | C10 | H10 | H10A | 120.0° | 120.0° |
| C1 | C10 | H10 | H10B | 120.0° | 120.0° |
| C1 | C10 | H10A | H10B | 120.0° | 120.0° |
| O15 | C8 | C9 | C6 | 118.5° | 120.1° |
| O15 | C8 | C9 | H8 | 120.1° | 119.9° |
| O15 | C8 | C6 | H8 | 118.4° | 120.0° |
| O15 | C8 | C6 | C5 | 58.8° | 59.9° |
| O15 | C8 | C6 | C7 | 179.5° | 180.0° |
| O15 | C8 | C6 | H6 | 62.1° | 60.0° |
| O15 | C8 | C9 | H9 | 180.0° | 60.0° |
| O15 | C8 | C9 | H9A | 60.0° | 59.9° |
| O15 | C8 | C9 | H9B | 60.0° | 179.9° |
| C9 | C8 | C6 | H8 | 121.4° | 120.0° |
| C9 | C8 | C6 | C5 | 179.0° | 180.0° |
| C9 | C8 | C6 | C7 | 59.3° | 60.0° |
| C9 | C8 | C6 | H6 | 58.1° | 60.0° |
| C9 | C8 | O15 | HO15 | 180.0° | 60.0° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 120.0° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| C8 | C6 | C5 | C7 | 120.5° | 120.0° |
| C8 | C6 | C5 | H6 | 121.0° | 120.0° |
| C8 | C6 | C7 | H6 | 117.0° | 120.0° |
| C8 | C6 | C5 | C1 | 109.2° | 177.3° |
| C8 | C6 | C7 | O14 | 112.5° | 111.4° |
| C8 | C6 | C5 | N4 | 134.1° | 67.5° |
| C8 | C6 | C7 | H7 | 67.5° | 68.9° |
| C6 | C8 | O15 | HO15 | 56.9° | 60.0° |
| C6 | C8 | C9 | H9 | 61.5° | 60.0° |
| C6 | C8 | C9 | H9A | 58.5° | 180.0° |
| C6 | C8 | C9 | H9B | 178.5° | 60.0° |
| C8 | C6 | C5 | H5 | 14.6° | 54.8° |
| C5 | C6 | C7 | H6 | 118.1° | 120.0° |
| C6 | C5 | C1 | C2 | 99.6° | 118.8° |
| C6 | C5 | C1 | N4 | 121.1° | 118.7° |
| C6 | C5 | C1 | H5 | 124.0° | 122.4° |
| C5 | C6 | C7 | O14 | 122.7° | 128.6° |
| C6 | C5 | N4 | H5 | 118.8° | 122.3° |
| C6 | C5 | N4 | C3 | 109.6° | 118.8° |
| C5 | C6 | C7 | H7 | 57.3° | 51.1° |
| C5 | C6 | C8 | H8 | 59.6° | 60.0° |
| C6 | C5 | C1 | H1 | 145.8° | 122.5° |
| C6 | C5 | N4 | HN4 | 10.7° | 61.2° |
| C7 | C6 | C5 | C1 | 130.3° | 62.7° |
| C6 | C7 | O14 | H7 | 180.0° | 179.7° |
| C7 | C6 | C5 | N4 | 13.6° | 52.5° |
| C7 | C6 | C8 | H8 | 62.1° | 60.0° |
| C7 | C6 | C5 | H5 | 105.8° | 174.8° |
| C17 | S16 | C2 | C1 | 82.4° | 62.6° |
| S16 | C17 | C18 | C20 | 117.3° | 114.3° |
| S16 | C17 | C18 | H17 | 127.2° | 131.4° |
| S16 | C17 | C18 | N19 | 121.3° | 90.7° |
| S16 | C17 | C20 | H17 | 128.7° | 131.2° |
| C17 | S16 | C2 | C3 | 95.9° | 117.4° |
| S16 | C17 | C20 | N19 | 119.7° | 90.8° |
| S16 | C17 | C20 | H20 | 3.8° | 23.6° |
| S16 | C17 | C20 | H20A | 124.4° | 154.9° |
| S16 | C17 | C18 | H18 | 122.6° | 155.0° |
| S16 | C17 | C18 | H18A | 5.3° | 23.6° |
| S16 | C2 | C1 | C3 | 178.6° | 180.0° |
| S16 | C2 | C1 | C5 | 161.1° | 180.0° |
| C2 | S16 | C17 | C18 | 175.7° | 92.0° |
| C2 | S16 | C17 | C20 | 74.8° | 171.3° |
| S16 | C2 | C3 | N4 | 171.1° | 180.0° |
| S16 | C2 | C3 | C11 | 9.6° | 0.0° |
| S16 | C2 | C1 | H1 | 84.7° | 61.3° |
| C2 | S16 | C17 | H17 | 55.5° | 39.8° |
| C2 | C1 | C5 | H1 | 114.6° | 118.7° |
| C2 | C1 | C5 | N4 | 21.4° | 0.0° |
| C1 | C2 | C3 | N4 | 10.4° | 0.0° |
| C1 | C2 | C3 | C11 | 168.9° | 180.0° |
| C2 | C1 | C5 | H5 | 136.4° | 118.8° |
| C2 | C1 | C10 | H10 | 180.0° | 79.0° |
| C2 | C1 | C10 | H10A | 60.0° | 161.0° |
| C2 | C1 | C10 | H10B | 60.0° | 41.0° |
| C5 | C1 | C2 | C3 | 20.3° | 0.0° |
| C1 | C5 | N4 | H5 | 113.9° | 119.0° |
| C1 | C5 | N4 | C3 | 17.7° | 0.0° |
| C1 | C5 | C6 | H6 | 11.8° | 57.3° |
| C5 | C1 | C10 | H10 | 64.6° | 165.8° |
| C5 | C1 | C10 | H10A | 55.4° | 45.8° |
| C5 | C1 | C10 | H10B | 175.4° | 74.2° |
| C1 | C5 | N4 | HN4 | 138.0° | 180.0° |
| C17 | C18 | N19 | H18 | 116.0° | 114.3° |
| C17 | C18 | N19 | H18A | 116.0° | 114.3° |
| C18 | C17 | C20 | H17 | 115.6° | 114.4° |
| C17 | C18 | N19 | C20 | 4.2° | 24.6° |
| C17 | C18 | N19 | C21 | 178.8° | 155.3° |
| C18 | C17 | C20 | H20 | 111.9° | 137.9° |
| C18 | C17 | C20 | H20A | 119.8° | 90.8° |
| C17 | C18 | H18 | H18A | 130.4° | 131.8° |
| C18 | N19 | C20 | C21 | 176.6° | 180.0° |
| C18 | N19 | C21 | N25 | 0.3° | 179.7° |
| C18 | N19 | C21 | S22 | 179.7° | 0.0° |
| N19 | C18 | C17 | H17 | 111.5° | 137.9° |
| C18 | N19 | C20 | H20 | 111.7° | 138.9° |
| C18 | N19 | C20 | H20A | 120.1° | 89.7° |
| N19 | C18 | H18 | H18A | 130.5° | 131.7° |
| O14 | C7 | C6 | H6 | 4.6° | 8.6° |
| C17 | C20 | N19 | H20 | 115.9° | 114.3° |
| C17 | C20 | N19 | H20A | 115.9° | 114.3° |
| C17 | C20 | N19 | C21 | 179.2° | 155.3° |
| C17 | C20 | H20 | H20A | 130.9° | 131.7° |
| C20 | C17 | C18 | H18 | 120.1° | 90.7° |
| C20 | C17 | C18 | H18A | 112.0° | 137.9° |
| C2 | C3 | N4 | C5 | 5.3° | 0.0° |
| C2 | C3 | N4 | C11 | 179.5° | 180.0° |
| C2 | C3 | C11 | O12 | 39.1° | 5.3° |
| C2 | C3 | C11 | O13 | 140.5° | 174.7° |
| C3 | C2 | C1 | H1 | 93.9° | 118.7° |
| C2 | C3 | N4 | HN4 | 125.6° | 180.0° |
| C5 | N4 | C3 | HN4 | 120.3° | 180.0° |
| C5 | N4 | C3 | C11 | 175.2° | 180.0° |
| N4 | C5 | C6 | H6 | 104.9° | 172.5° |
| N4 | C5 | C1 | H1 | 93.1° | 118.8° |
| C20 | N19 | C21 | N25 | 175.4° | 0.3° |
| C20 | N19 | C21 | S22 | 4.6° | 180.0° |
| N19 | C20 | C17 | H17 | 111.6° | 138.0° |
| N19 | C20 | H20 | H20A | 130.8° | 131.8° |
| C20 | N19 | C18 | H18 | 120.3° | 89.7° |
| C20 | N19 | C18 | H18A | 111.8° | 138.9° |
| N19 | C21 | N25 | S22 | 180.0° | 179.8° |
| N19 | C21 | N25 | C24 | 179.8° | 180.0° |
| N19 | C21 | S22 | C23 | 161.5° | 179.9° |
| C21 | N19 | C20 | H20 | 64.9° | 41.0° |
| C21 | N19 | C20 | H20A | 63.3° | 90.4° |
| C21 | N19 | C18 | H18 | 62.8° | 90.4° |
| C21 | N19 | C18 | H18A | 65.2° | 41.0° |
| N4 | C3 | C11 | O12 | 141.6° | 174.8° |
| N4 | C3 | C11 | O13 | 38.8° | 5.3° |
| C3 | N4 | C5 | H5 | 131.6° | 118.9° |
| C3 | C11 | O12 | O13 | 179.6° | 179.9° |
| C11 | C3 | N4 | HN4 | 54.9° | 0.0° |
| C3 | C11 | O13 | HO13 | 179.6° | 180.0° |
| C21 | N25 | C24 | C23 | 22.5° | 0.1° |
| N25 | C21 | S22 | C23 | 18.5° | 0.3° |
| C21 | N25 | C24 | H24 | 97.3° | 120.5° |
| C21 | N25 | C24 | H24A | 142.4° | 120.4° |
| C24 | N25 | C21 | S22 | 0.2° | 0.2° |
| N25 | C24 | C23 | H24 | 119.9° | 120.5° |
| N25 | C24 | C23 | H24A | 119.9° | 120.5° |
| N25 | C24 | C23 | S22 | 33.3° | 0.3° |
| N25 | C24 | H24 | H24A | 120.3° | 119.1° |
| N25 | C24 | C23 | H23 | 152.2° | 118.4° |
| N25 | C24 | C23 | H23A | 85.6° | 118.6° |
| C21 | S22 | C23 | C24 | 27.6° | 0.3° |
| C21 | S22 | C23 | H23 | 146.5° | 118.2° |
| C21 | S22 | C23 | H23A | 91.3° | 118.7° |
| O12 | C11 | O13 | HO13 | 0.0° | 0.1° |
| C24 | C23 | S22 | H23 | 118.9° | 118.5° |
| C24 | C23 | S22 | H23A | 118.9° | 118.4° |
| C23 | C24 | H24 | H24A | 120.4° | 119.1° |
| C24 | C23 | H23 | H23A | 123.2° | 123.0° |
| S22 | C23 | C24 | H24 | 86.6° | 120.7° |
| S22 | C23 | C24 | H24A | 153.1° | 120.2° |
| S22 | C23 | H23 | H23A | 123.2° | 123.0° |
| H7 | C7 | C6 | H6 | 175.4° | 171.1° |
| H6 | C6 | C8 | H8 | 179.5° | 180.0° |
| H6 | C6 | C5 | H5 | 135.6° | 65.2° |
| H8 | C8 | O15 | HO15 | 60.7° | 180.0° |
| H8 | C8 | C9 | H9 | 59.9° | 180.0° |
| H8 | C8 | C9 | H9A | 179.9° | 60.0° |
| H8 | C8 | C9 | H9B | 60.1° | 60.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H5 | C5 | C1 | H1 | 21.8° | 0.1° |
| H5 | C5 | N4 | HN4 | 108.1° | 61.0° |
| H1 | C1 | C10 | H10 | 59.6° | 43.4° |
| H1 | C1 | C10 | H10A | 179.6° | 76.6° |
| H1 | C1 | C10 | H10B | 60.4° | 163.4° |
| H10 | C10 | H10A | H10B | 120.0° | 119.9° |
| H17 | C17 | C20 | H20 | 132.5° | 107.6° |
| H17 | C17 | C20 | H20A | 4.3° | 23.7° |
| H17 | C17 | C18 | H18 | 4.5° | 23.7° |
| H17 | C17 | C18 | H18A | 132.4° | 107.8° |
| H24 | C24 | C23 | H23 | 32.3° | 2.1° |
| H24 | C24 | C23 | H23A | 154.5° | 121.0° |
| H24A | C24 | C23 | H23 | 88.0° | 121.1° |
| H24A | C24 | C23 | H23A | 34.3° | 1.9° |
