DLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N13 | sing | 1.48Å | 1.39Å | |
| C15 | C16 | sing | 1.55Å | 1.35Å | |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| N13 | C12 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.55Å | 1.49Å | |
| C12 | C17 | sing | 1.54Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.59Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | O09 | sing | 1.43Å | 1.47Å | |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.46Å | 1.41Å | Aromatic |
| C20 | C18 | doub | 1.34Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| N29 | C21 | doub | 1.33Å | 1.34Å | Aromatic |
| N29 | C28 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | C18 | sing | 1.51Å | 1.49Å | |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C21 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | N19 | sing | 1.37Å | 1.34Å | Aromatic |
| C07 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | N19 | sing | 1.37Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.76Å | |
| C27 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.48Å | 1.51Å | |
| C24 | O25 | doub | 1.22Å | 1.25Å | |
| C24 | O26 | sing | 1.35Å | 1.24Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| N19 | H24 | sing | 0.97Å | 1.00Å | |
| O26 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C15 | C16 | 110.6° | 104.8° |
| C15 | N13 | C14 | 123.3° | 111.0° |
| C15 | N13 | C12 | 108.4° | 108.6° |
| N13 | C15 | H3 | 109.2° | 110.3° |
| N13 | C15 | H4 | 109.2° | 110.3° |
| C15 | C16 | C17 | 107.4° | 101.6° |
| C16 | C15 | H3 | 109.2° | 110.4° |
| C16 | C15 | H4 | 109.2° | 110.4° |
| C15 | C16 | H20 | 110.0° | 111.0° |
| C15 | C16 | H21 | 110.0° | 111.0° |
| C14 | N13 | C12 | 121.4° | 111.0° |
| N13 | C14 | H17 | 109.5° | 109.5° |
| N13 | C14 | H18 | 109.4° | 109.5° |
| N13 | C14 | H19 | 109.4° | 109.4° |
| N13 | C12 | C17 | 102.5° | 107.2° |
| N13 | C12 | C11 | 110.2° | 109.9° |
| N13 | C12 | H16 | 110.3° | 110.0° |
| C16 | C17 | C12 | 101.9° | 103.0° |
| C16 | C17 | H5 | 111.3° | 110.7° |
| C16 | C17 | H6 | 111.3° | 110.9° |
| C17 | C16 | H20 | 110.0° | 111.0° |
| C17 | C16 | H21 | 110.0° | 111.0° |
| C17 | C12 | C11 | 115.1° | 109.8° |
| C12 | C17 | H5 | 111.3° | 110.6° |
| C12 | C17 | H6 | 111.3° | 110.7° |
| C17 | C12 | H16 | 109.8° | 109.9° |
| C12 | C11 | C10 | 114.1° | 109.4° |
| C12 | C11 | H14 | 108.3° | 109.5° |
| C12 | C11 | H15 | 108.3° | 109.4° |
| C11 | C12 | H16 | 108.8° | 109.9° |
| C11 | C10 | O09 | 106.9° | 109.4° |
| C11 | C10 | H1 | 110.1° | 109.5° |
| C11 | C10 | H2 | 110.1° | 109.5° |
| C10 | C11 | H14 | 108.3° | 109.5° |
| C10 | C11 | H15 | 108.3° | 109.5° |
| C10 | O09 | C08 | 118.0° | 114.0° |
| O09 | C10 | H1 | 110.1° | 109.4° |
| O09 | C10 | H2 | 110.1° | 109.5° |
| O09 | C08 | C18 | 108.4° | 109.5° |
| O09 | C08 | C07 | 103.5° | 109.5° |
| O09 | C08 | H13 | 112.1° | 109.4° |
| C21 | C20 | C18 | 106.6° | 107.0° |
| C20 | C21 | N29 | 130.7° | 133.8° |
| C20 | C21 | C22 | 107.2° | 105.8° |
| C21 | C20 | H7 | 126.7° | 126.5° |
| C20 | C18 | C08 | 128.4° | 125.0° |
| C20 | C18 | N19 | 109.4° | 109.9° |
| C18 | C20 | H7 | 126.7° | 126.5° |
| C05 | C06 | C07 | 119.5° | 120.0° |
| C06 | C05 | C04 | 120.7° | 120.0° |
| C06 | C05 | H11 | 119.7° | 120.0° |
| C05 | C06 | H12 | 120.2° | 120.0° |
| C06 | C07 | C08 | 119.8° | 120.0° |
| C06 | C07 | C02 | 117.7° | 120.0° |
| C07 | C06 | H12 | 120.2° | 120.0° |
| C05 | C04 | C03 | 120.1° | 120.1° |
| C05 | C04 | H10 | 119.9° | 119.9° |
| C04 | C05 | H11 | 119.7° | 120.0° |
| C21 | N29 | C28 | 117.2° | 121.8° |
| N29 | C21 | C22 | 122.1° | 120.5° |
| N29 | C28 | C27 | 124.5° | 121.5° |
| N29 | C28 | H8 | 117.8° | 119.3° |
| C18 | C08 | C07 | 111.2° | 109.5° |
| C08 | C18 | N19 | 122.1° | 125.1° |
| C18 | C08 | H13 | 111.0° | 109.5° |
| C08 | C07 | C02 | 122.5° | 120.0° |
| C07 | C08 | H13 | 110.5° | 109.4° |
| C21 | C22 | N19 | 107.1° | 107.4° |
| C21 | C22 | C23 | 120.4° | 118.8° |
| C18 | N19 | C22 | 109.7° | 109.9° |
| C18 | N19 | H24 | 125.2° | 125.0° |
| C07 | C02 | C03 | 124.3° | 120.0° |
| C07 | C02 | CL1 | 117.4° | 120.0° |
| C28 | C27 | C23 | 118.1° | 119.5° |
| C27 | C28 | H8 | 117.7° | 119.3° |
| C28 | C27 | H22 | 120.9° | 120.3° |
| C04 | C03 | C02 | 117.6° | 120.0° |
| C04 | C03 | H9 | 121.2° | 120.0° |
| C03 | C04 | H10 | 119.9° | 120.0° |
| N19 | C22 | C23 | 132.4° | 133.8° |
| C22 | N19 | H24 | 125.2° | 125.1° |
| C22 | C23 | C27 | 117.7° | 117.9° |
| C22 | C23 | C24 | 120.2° | 121.0° |
| C03 | C02 | CL1 | 118.2° | 120.0° |
| C02 | C03 | H9 | 121.2° | 120.0° |
| C27 | C23 | C24 | 122.1° | 121.1° |
| C23 | C27 | H22 | 121.0° | 120.2° |
| C23 | C24 | O25 | 117.6° | 120.0° |
| C23 | C24 | O26 | 117.5° | 120.0° |
| O25 | C24 | O26 | 124.8° | 120.0° |
| C24 | O26 | H25 | 109.5° | 117.0° |
| H1 | C10 | H2 | 109.5° | 109.6° |
| H3 | C15 | H4 | 109.5° | 110.5° |
| H5 | C17 | H6 | 109.5° | 110.6° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.4° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C15 | C16 | H3 | 120.2° | 118.8° |
| N13 | C15 | C16 | H4 | 120.2° | 118.8° |
| C15 | N13 | C14 | C12 | 147.5° | 120.9° |
| N13 | C15 | C16 | C17 | 20.0° | 37.1° |
| C15 | N13 | C12 | C17 | 17.6° | 0.9° |
| C15 | N13 | C12 | C11 | 140.5° | 118.4° |
| N13 | C15 | H3 | H4 | 119.5° | 122.2° |
| C15 | N13 | C12 | H16 | 99.3° | 120.5° |
| C15 | N13 | C14 | H17 | 180.0° | 61.9° |
| C15 | N13 | C14 | H18 | 60.0° | 178.1° |
| C15 | N13 | C14 | H19 | 60.0° | 58.1° |
| N13 | C15 | C16 | H20 | 139.7° | 155.1° |
| N13 | C15 | C16 | H21 | 99.7° | 81.0° |
| C16 | C15 | N13 | C14 | 152.1° | 146.4° |
| C16 | C15 | N13 | C12 | 1.0° | 24.1° |
| C15 | C16 | C17 | H20 | 119.7° | 118.1° |
| C15 | C16 | C17 | H21 | 119.7° | 118.1° |
| C15 | C16 | C17 | C12 | 29.9° | 35.7° |
| C16 | C15 | H3 | H4 | 119.5° | 122.4° |
| C15 | C16 | C17 | H5 | 88.9° | 154.0° |
| C15 | C16 | C17 | H6 | 148.6° | 82.8° |
| C15 | C16 | H20 | H21 | 121.0° | 123.9° |
| C14 | N13 | C12 | C17 | 134.1° | 123.2° |
| C14 | N13 | C12 | C11 | 11.2° | 3.9° |
| C14 | N13 | C15 | H3 | 32.0° | 94.8° |
| C14 | N13 | C15 | H4 | 87.7° | 27.5° |
| C14 | N13 | C12 | H16 | 109.0° | 117.2° |
| N13 | C14 | H17 | H18 | 120.0° | 120.0° |
| N13 | C14 | H17 | H19 | 120.0° | 120.0° |
| N13 | C14 | H18 | H19 | 120.0° | 120.0° |
| N13 | C12 | C17 | C16 | 27.6° | 22.3° |
| N13 | C12 | C17 | C11 | 119.6° | 119.4° |
| N13 | C12 | C17 | H16 | 117.2° | 119.6° |
| N13 | C12 | C11 | H16 | 121.1° | 121.2° |
| N13 | C12 | C11 | C10 | 173.3° | 176.9° |
| C12 | N13 | C15 | H3 | 119.1° | 142.9° |
| C12 | N13 | C15 | H4 | 121.2° | 94.8° |
| N13 | C12 | C17 | H5 | 91.1° | 140.7° |
| N13 | C12 | C17 | H6 | 146.4° | 96.3° |
| N13 | C12 | C11 | H14 | 66.0° | 63.1° |
| N13 | C12 | C11 | H15 | 52.7° | 56.9° |
| C12 | N13 | C14 | H17 | 32.5° | 58.9° |
| C12 | N13 | C14 | H18 | 152.5° | 61.0° |
| C12 | N13 | C14 | H19 | 87.5° | 178.9° |
| C16 | C17 | C12 | H5 | 118.7° | 118.4° |
| C16 | C17 | C12 | H6 | 118.8° | 118.6° |
| C16 | C17 | C12 | C11 | 147.2° | 141.7° |
| C17 | C16 | C15 | H3 | 100.2° | 155.9° |
| C17 | C16 | C15 | H4 | 140.1° | 81.7° |
| C16 | C17 | H5 | H6 | 123.6° | 123.3° |
| C16 | C17 | C12 | H16 | 89.6° | 97.3° |
| C17 | C16 | H20 | H21 | 120.9° | 123.9° |
| C17 | C12 | C11 | H16 | 123.7° | 121.1° |
| C17 | C12 | C11 | C10 | 58.1° | 65.4° |
| C12 | C17 | H5 | H6 | 123.5° | 123.1° |
| C17 | C12 | C11 | H14 | 178.8° | 54.6° |
| C17 | C12 | C11 | H15 | 62.6° | 174.6° |
| C12 | C17 | C16 | H20 | 149.5° | 153.8° |
| C12 | C17 | C16 | H21 | 89.8° | 82.4° |
| C12 | C11 | C10 | H14 | 120.7° | 120.0° |
| C12 | C11 | C10 | H15 | 120.7° | 119.9° |
| C12 | C11 | C10 | O09 | 92.6° | 174.7° |
| C12 | C11 | C10 | H1 | 27.0° | 65.4° |
| C12 | C11 | C10 | H2 | 147.8° | 54.8° |
| C11 | C12 | C17 | H5 | 28.5° | 99.9° |
| C11 | C12 | C17 | H6 | 94.0° | 23.1° |
| C12 | C11 | H14 | H15 | 117.9° | 119.9° |
| C11 | C10 | O09 | H1 | 119.6° | 119.9° |
| C11 | C10 | O09 | H2 | 119.6° | 120.0° |
| C11 | C10 | O09 | C08 | 165.9° | 180.0° |
| C11 | C10 | H1 | H2 | 121.2° | 120.1° |
| C10 | C11 | H14 | H15 | 117.9° | 120.1° |
| C10 | C11 | C12 | H16 | 65.6° | 55.6° |
| C10 | O09 | C08 | C18 | 75.8° | 150.0° |
| C10 | O09 | C08 | C07 | 166.1° | 89.9° |
| O09 | C10 | H1 | H2 | 121.2° | 120.0° |
| C10 | O09 | C08 | H13 | 47.1° | 30.0° |
| O09 | C10 | C11 | H14 | 146.7° | 65.2° |
| O09 | C10 | C11 | H15 | 28.1° | 54.8° |
| O09 | C08 | C18 | C20 | 18.1° | 35.1° |
| O09 | C08 | C07 | C06 | 34.1° | 25.1° |
| O09 | C08 | C18 | C07 | 113.1° | 120.1° |
| O09 | C08 | C18 | H13 | 123.5° | 119.9° |
| O09 | C08 | C07 | H13 | 120.1° | 119.9° |
| O09 | C08 | C18 | N19 | 165.5° | 145.0° |
| O09 | C08 | C07 | C02 | 144.1° | 155.5° |
| C08 | O09 | C10 | H1 | 74.5° | 60.1° |
| C08 | O09 | C10 | H2 | 46.4° | 60.0° |
| C21 | C20 | C18 | H7 | 180.0° | 179.7° |
| C20 | C21 | N29 | C22 | 177.8° | 179.9° |
| C20 | C21 | N29 | C28 | 179.9° | 180.0° |
| C21 | C20 | C18 | C08 | 178.7° | 179.9° |
| C21 | C20 | C18 | N19 | 2.0° | 0.0° |
| C20 | C21 | C22 | N19 | 1.0° | 0.0° |
| C20 | C21 | C22 | C23 | 180.0° | 180.0° |
| C18 | C20 | C21 | N29 | 179.9° | 180.0° |
| C20 | C18 | C08 | N19 | 176.3° | 179.9° |
| C20 | C18 | C08 | C07 | 95.0° | 85.0° |
| C18 | C20 | C21 | C22 | 1.8° | 0.0° |
| C20 | C18 | N19 | C22 | 1.5° | 0.0° |
| C20 | C18 | C08 | H13 | 141.6° | 155.0° |
| C20 | C18 | N19 | H24 | 178.5° | 180.0° |
| C05 | C06 | C07 | H12 | 180.0° | 179.8° |
| C06 | C05 | C04 | H11 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 176.1° | 180.0° |
| C05 | C06 | C07 | C02 | 2.1° | 0.5° |
| C06 | C05 | C04 | C03 | 2.1° | 0.0° |
| C06 | C05 | C04 | H10 | 177.9° | 180.0° |
| C07 | C06 | C05 | C04 | 3.0° | 0.3° |
| C06 | C07 | C08 | C18 | 82.0° | 95.0° |
| C06 | C07 | C08 | C02 | 178.2° | 179.4° |
| C06 | C07 | C02 | C03 | 0.4° | 0.6° |
| C06 | C07 | C02 | CL1 | 178.1° | 179.8° |
| C07 | C06 | C05 | H11 | 177.0° | 179.8° |
| C06 | C07 | C08 | H13 | 154.2° | 145.0° |
| C05 | C04 | C03 | H10 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C05 | C04 | C03 | H9 | 179.6° | 180.0° |
| C04 | C05 | C06 | H12 | 177.0° | 180.0° |
| C21 | N29 | C28 | C27 | 2.1° | 0.1° |
| N29 | C21 | C22 | N19 | 179.3° | 180.0° |
| N29 | C21 | C22 | C23 | 1.8° | 0.1° |
| N29 | C21 | C20 | H7 | 0.1° | 0.3° |
| C21 | N29 | C28 | H8 | 178.0° | 179.9° |
| C28 | N29 | C21 | C22 | 2.3° | 0.1° |
| N29 | C28 | C27 | H8 | 180.0° | 180.0° |
| N29 | C28 | C27 | C23 | 1.3° | 0.1° |
| N29 | C28 | C27 | H22 | 178.7° | 179.9° |
| C18 | C08 | C07 | H13 | 123.7° | 120.0° |
| C18 | C08 | C07 | C02 | 99.8° | 84.4° |
| C08 | C18 | N19 | C22 | 178.4° | 179.9° |
| C08 | C18 | C20 | H7 | 1.2° | 0.3° |
| C08 | C18 | N19 | H24 | 1.6° | 0.1° |
| C07 | C08 | C18 | N19 | 81.3° | 94.9° |
| C08 | C07 | C02 | C03 | 177.8° | 180.0° |
| C08 | C07 | C02 | CL1 | 3.7° | 0.3° |
| C08 | C07 | C06 | H12 | 3.9° | 0.3° |
| C21 | C22 | N19 | C18 | 0.3° | 0.0° |
| C21 | C22 | N19 | C23 | 178.8° | 180.0° |
| C21 | C22 | C23 | C27 | 0.9° | 0.0° |
| C21 | C22 | C23 | C24 | 178.5° | 180.0° |
| C22 | C21 | C20 | H7 | 178.1° | 179.7° |
| C21 | C22 | N19 | H24 | 179.7° | 180.0° |
| C18 | N19 | C22 | H24 | 180.0° | 179.9° |
| C18 | N19 | C22 | C23 | 178.5° | 180.0° |
| N19 | C18 | C20 | H7 | 177.9° | 179.8° |
| N19 | C18 | C08 | H13 | 42.1° | 25.1° |
| C07 | C02 | C03 | C04 | 0.5° | 0.3° |
| C07 | C02 | C03 | CL1 | 178.5° | 179.7° |
| C07 | C02 | C03 | H9 | 179.5° | 179.7° |
| C02 | C07 | C06 | H12 | 177.9° | 179.7° |
| C02 | C07 | C08 | H13 | 23.9° | 35.6° |
| C28 | C27 | C23 | C22 | 0.6° | 0.0° |
| C28 | C27 | C23 | H22 | 180.0° | 179.9° |
| C28 | C27 | C23 | C24 | 178.8° | 180.0° |
| C04 | C03 | C02 | H9 | 180.0° | 180.0° |
| C04 | C03 | C02 | CL1 | 179.0° | 180.0° |
| C03 | C04 | C05 | H11 | 177.9° | 180.0° |
| N19 | C22 | C23 | C27 | 179.6° | 180.0° |
| N19 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C23 | C27 | C24 | 179.4° | 180.0° |
| C22 | C23 | C24 | O25 | 16.7° | 0.0° |
| C22 | C23 | C24 | O26 | 162.7° | 180.0° |
| C22 | C23 | C27 | H22 | 179.4° | 179.9° |
| C23 | C22 | N19 | H24 | 1.5° | 0.0° |
| C02 | C03 | C04 | H10 | 179.6° | 180.0° |
| CL1 | C02 | C03 | H9 | 1.0° | 0.1° |
| C27 | C23 | C24 | O25 | 163.9° | 180.0° |
| C27 | C23 | C24 | O26 | 16.7° | 0.0° |
| C23 | C27 | C28 | H8 | 178.8° | 180.0° |
| C23 | C24 | O25 | O26 | 179.4° | 180.0° |
| C24 | C23 | C27 | H22 | 1.2° | 0.1° |
| C23 | C24 | O26 | H25 | 179.4° | 180.0° |
| O25 | C24 | O26 | H25 | 0.0° | 0.0° |
| H1 | C10 | C11 | H14 | 93.7° | 54.7° |
| H1 | C10 | C11 | H15 | 147.7° | 174.7° |
| H2 | C10 | C11 | H14 | 27.2° | 174.8° |
| H2 | C10 | C11 | H15 | 91.5° | 65.1° |
| H3 | C15 | C16 | H20 | 19.5° | 86.1° |
| H3 | C15 | C16 | H21 | 140.1° | 37.8° |
| H4 | C15 | C16 | H20 | 100.2° | 36.4° |
| H4 | C15 | C16 | H21 | 20.5° | 160.2° |
| H5 | C17 | C12 | H16 | 151.7° | 21.1° |
| H5 | C17 | C16 | H20 | 30.8° | 87.9° |
| H5 | C17 | C16 | H21 | 151.4° | 35.9° |
| H6 | C17 | C12 | H16 | 29.2° | 144.1° |
| H6 | C17 | C16 | H20 | 91.7° | 35.3° |
| H6 | C17 | C16 | H21 | 28.9° | 159.1° |
| H8 | C28 | C27 | H22 | 1.3° | 0.1° |
| H9 | C03 | C04 | H10 | 0.4° | 0.0° |
| H10 | C04 | C05 | H11 | 2.1° | 0.1° |
| H11 | C05 | C06 | H12 | 3.0° | 0.0° |
| H14 | C11 | C12 | H16 | 55.1° | 175.7° |
| H15 | C11 | C12 | H16 | 173.7° | 64.3° |
| H17 | C14 | H18 | H19 | 120.0° | 120.1° |
