A1JOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| N25 | C26 | sing | 1.32Å | 1.32Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C20 | sing | 1.48Å | 1.52Å | |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| F17 | C16 | sing | 1.35Å | 1.37Å | |
| C16 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | N21 | doub | 1.33Å | 1.33Å | Aromatic |
| C20 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| N21 | C08 | sing | 1.32Å | 1.31Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.54Å | |
| C13 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | N11 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C04 | N05 | sing | 1.47Å | 1.45Å | |
| C08 | N05 | sing | 1.39Å | 1.47Å | |
| C08 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | N02 | sing | 1.47Å | 1.38Å | |
| N11 | C09 | sing | 1.32Å | 1.32Å | Aromatic |
| C06 | N05 | sing | 1.47Å | 1.47Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| N02 | C07 | sing | 1.47Å | 1.38Å | |
| N02 | C01 | sing | 1.47Å | 1.29Å | |
| C09 | N10 | sing | 1.39Å | 1.45Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| N10 | H21 | sing | 0.97Å | 1.00Å | |
| N10 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N25 | C26 | 121.5° | 122.0° |
| N25 | C24 | C23 | 121.9° | 120.9° |
| N25 | C24 | H17 | 119.1° | 119.5° |
| N25 | C26 | C27 | 119.3° | 120.9° |
| N25 | C26 | H18 | 120.4° | 119.5° |
| C24 | C23 | C22 | 118.9° | 119.0° |
| C24 | C23 | H16 | 120.6° | 120.5° |
| C23 | C24 | H17 | 119.0° | 119.6° |
| C26 | C27 | C22 | 120.9° | 119.0° |
| C27 | C26 | H18 | 120.3° | 119.6° |
| C26 | C27 | H19 | 119.6° | 120.5° |
| C23 | C22 | C27 | 117.3° | 118.2° |
| C23 | C22 | C20 | 121.6° | 120.9° |
| C22 | C23 | H16 | 120.5° | 120.5° |
| C27 | C22 | C20 | 120.4° | 120.9° |
| C22 | C27 | H19 | 119.6° | 120.5° |
| C14 | C15 | C16 | 117.1° | 120.1° |
| C15 | C14 | C13 | 119.9° | 119.9° |
| C15 | C14 | H12 | 120.1° | 120.1° |
| C14 | C15 | H13 | 121.4° | 120.0° |
| C15 | C16 | F17 | 118.8° | 119.9° |
| C15 | C16 | C18 | 123.4° | 120.2° |
| C16 | C15 | H13 | 121.4° | 119.9° |
| C22 | C20 | N21 | 114.4° | 120.0° |
| C22 | C20 | C12 | 125.5° | 120.1° |
| C14 | C13 | C12 | 115.5° | 120.1° |
| C14 | C13 | C19 | 121.4° | 119.8° |
| C13 | C14 | H12 | 120.0° | 120.0° |
| F17 | C16 | C18 | 117.8° | 119.9° |
| C16 | C18 | C19 | 119.0° | 120.1° |
| C16 | C18 | H14 | 120.5° | 119.9° |
| N21 | C20 | C12 | 119.4° | 119.9° |
| C20 | N21 | C08 | 119.8° | 120.0° |
| C20 | C12 | C13 | 125.9° | 120.0° |
| C20 | C12 | N11 | 120.9° | 119.9° |
| N21 | C08 | N05 | 121.2° | 119.9° |
| N21 | C08 | C09 | 120.4° | 120.1° |
| C12 | C13 | C19 | 122.0° | 120.1° |
| C13 | C12 | N11 | 112.5° | 120.1° |
| C13 | C19 | C18 | 118.8° | 119.9° |
| C13 | C19 | H15 | 120.6° | 120.1° |
| C12 | N11 | C09 | 118.3° | 120.0° |
| C19 | C18 | H14 | 120.5° | 120.0° |
| C18 | C19 | H15 | 120.6° | 120.0° |
| C03 | C04 | N05 | 110.8° | 109.4° |
| C04 | C03 | N02 | 114.2° | 109.3° |
| C04 | C03 | H4 | 108.3° | 109.4° |
| C04 | C03 | H5 | 108.3° | 109.5° |
| C03 | C04 | H6 | 109.1° | 109.5° |
| C03 | C04 | H7 | 109.1° | 109.5° |
| C04 | N05 | C08 | 118.5° | 111.0° |
| C04 | N05 | C06 | 106.1° | 110.8° |
| N05 | C04 | H6 | 109.2° | 109.4° |
| N05 | C04 | H7 | 109.2° | 109.5° |
| N05 | C08 | C09 | 118.4° | 120.0° |
| C08 | N05 | C06 | 112.4° | 111.0° |
| C08 | C09 | N11 | 121.1° | 120.0° |
| C08 | C09 | N10 | 119.5° | 120.0° |
| C03 | N02 | C07 | 114.8° | 110.8° |
| C03 | N02 | C01 | 111.9° | 111.0° |
| N02 | C03 | H4 | 108.3° | 109.5° |
| N02 | C03 | H5 | 108.3° | 109.6° |
| N11 | C09 | N10 | 119.5° | 120.0° |
| N05 | C06 | C07 | 115.2° | 109.3° |
| N05 | C06 | H8 | 108.0° | 109.5° |
| N05 | C06 | H9 | 108.0° | 109.4° |
| C06 | C07 | N02 | 111.2° | 109.4° |
| C07 | C06 | H8 | 108.0° | 109.5° |
| C07 | C06 | H9 | 108.0° | 109.5° |
| C06 | C07 | H10 | 109.1° | 109.5° |
| C06 | C07 | H11 | 109.0° | 109.5° |
| C07 | N02 | C01 | 111.3° | 111.0° |
| N02 | C07 | H10 | 109.0° | 109.5° |
| N02 | C07 | H11 | 109.1° | 109.5° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.4° |
| C09 | N10 | H21 | 109.5° | 120.0° |
| C09 | N10 | H22 | 109.4° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H21 | N10 | H22 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C24 | C23 | H17 | 180.0° | 179.9° |
| C24 | N25 | C26 | C27 | 0.9° | 0.2° |
| N25 | C24 | C23 | C22 | 3.6° | 0.0° |
| N25 | C24 | C23 | H16 | 176.4° | 180.0° |
| C24 | N25 | C26 | H18 | 179.1° | 179.7° |
| C26 | N25 | C24 | C23 | 0.9° | 0.2° |
| N25 | C26 | C27 | H18 | 180.0° | 180.0° |
| N25 | C26 | C27 | C22 | 3.7° | 0.0° |
| C26 | N25 | C24 | H17 | 179.1° | 179.7° |
| N25 | C26 | C27 | H19 | 176.3° | 180.0° |
| C24 | C23 | C22 | H16 | 180.0° | 179.9° |
| C24 | C23 | C22 | C27 | 6.0° | 0.3° |
| C24 | C23 | C22 | C20 | 175.7° | 179.9° |
| C26 | C27 | C22 | C23 | 6.2° | 0.3° |
| C26 | C27 | C22 | H19 | 180.0° | 180.0° |
| C26 | C27 | C22 | C20 | 176.0° | 180.0° |
| C23 | C22 | C27 | C20 | 169.8° | 179.8° |
| C23 | C22 | C20 | N21 | 31.2° | 45.1° |
| C23 | C22 | C20 | C12 | 158.0° | 134.8° |
| C22 | C23 | C24 | H17 | 176.4° | 179.9° |
| C23 | C22 | C27 | H19 | 173.8° | 179.7° |
| C27 | C22 | C20 | N21 | 138.2° | 134.6° |
| C27 | C22 | C20 | C12 | 32.6° | 45.4° |
| C27 | C22 | C23 | H16 | 174.0° | 179.8° |
| C22 | C27 | C26 | H18 | 176.3° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | F17 | 179.0° | 180.0° |
| C14 | C15 | C16 | C18 | 0.9° | 0.0° |
| C15 | C14 | C13 | C12 | 176.1° | 180.0° |
| C15 | C14 | C13 | C19 | 7.8° | 0.3° |
| C16 | C15 | C14 | C13 | 4.7° | 0.0° |
| C15 | C16 | F17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C18 | C19 | 0.0° | 0.2° |
| C16 | C15 | C14 | H12 | 175.3° | 179.9° |
| C15 | C16 | C18 | H14 | 179.9° | 180.0° |
| C22 | C20 | N21 | C12 | 171.4° | 180.0° |
| C22 | C20 | N21 | C08 | 174.4° | 180.0° |
| C22 | C20 | C12 | C13 | 15.8° | 0.0° |
| C22 | C20 | C12 | N11 | 174.7° | 179.7° |
| C20 | C22 | C23 | H16 | 4.3° | 0.0° |
| C20 | C22 | C27 | H19 | 4.0° | 0.1° |
| C14 | C13 | C12 | C20 | 46.8° | 134.8° |
| C14 | C13 | C12 | C19 | 168.3° | 179.8° |
| C14 | C13 | C12 | N11 | 123.6° | 44.9° |
| C14 | C13 | C19 | C18 | 6.8° | 0.5° |
| C13 | C14 | C15 | H13 | 175.3° | 180.0° |
| C14 | C13 | C19 | H15 | 173.2° | 179.7° |
| F17 | C16 | C18 | C19 | 180.0° | 179.8° |
| F17 | C16 | C15 | H13 | 1.0° | 0.0° |
| F17 | C16 | C18 | H14 | 0.0° | 0.0° |
| C16 | C18 | C19 | C13 | 2.9° | 0.5° |
| C16 | C18 | C19 | H14 | 180.0° | 179.8° |
| C18 | C16 | C15 | H13 | 179.1° | 180.0° |
| C16 | C18 | C19 | H15 | 177.1° | 179.7° |
| N21 | C20 | C12 | C13 | 173.9° | 179.9° |
| N21 | C20 | C12 | N11 | 4.3° | 0.3° |
| C20 | N21 | C08 | N05 | 176.5° | 180.0° |
| C20 | N21 | C08 | C09 | 0.7° | 0.2° |
| C12 | C20 | N21 | C08 | 3.0° | 0.0° |
| C20 | C12 | C13 | N11 | 170.3° | 179.8° |
| C20 | C12 | C13 | C19 | 145.0° | 45.4° |
| C20 | C12 | N11 | C09 | 3.1° | 0.3° |
| N21 | C08 | N05 | C04 | 11.6° | 61.6° |
| N21 | C08 | N05 | C09 | 177.3° | 179.7° |
| N21 | C08 | C09 | N11 | 0.5° | 0.3° |
| N21 | C08 | N05 | C06 | 112.8° | 62.1° |
| N21 | C08 | C09 | N10 | 179.7° | 179.8° |
| C12 | C13 | C19 | C18 | 174.3° | 179.7° |
| C13 | C12 | N11 | C09 | 174.0° | 180.0° |
| C12 | C13 | C14 | H12 | 3.9° | 0.0° |
| C12 | C13 | C19 | H15 | 5.7° | 0.1° |
| C19 | C13 | C12 | N11 | 44.7° | 134.8° |
| C13 | C19 | C18 | H15 | 180.0° | 179.8° |
| C19 | C13 | C14 | H12 | 172.2° | 179.8° |
| C13 | C19 | C18 | H14 | 177.2° | 179.7° |
| C12 | N11 | C09 | C08 | 0.8° | 0.0° |
| C12 | N11 | C09 | N10 | 178.4° | 180.0° |
| C03 | C04 | N05 | H6 | 120.2° | 119.9° |
| C03 | C04 | N05 | H7 | 120.2° | 120.1° |
| C03 | C04 | N05 | C08 | 177.5° | 176.8° |
| C04 | C03 | N02 | H4 | 120.7° | 119.9° |
| C04 | C03 | N02 | H5 | 120.7° | 120.0° |
| C03 | C04 | N05 | C06 | 55.1° | 59.4° |
| C04 | C03 | N02 | C07 | 51.2° | 59.4° |
| C04 | C03 | N02 | C01 | 179.3° | 176.8° |
| C04 | C03 | H4 | H5 | 117.8° | 120.0° |
| C03 | C04 | H6 | H7 | 119.4° | 120.1° |
| C04 | N05 | C08 | C06 | 124.4° | 123.7° |
| C04 | N05 | C08 | C09 | 171.1° | 118.6° |
| N05 | C04 | C03 | N02 | 55.7° | 58.5° |
| C04 | N05 | C06 | C07 | 55.7° | 59.4° |
| N05 | C04 | C03 | H4 | 176.4° | 178.4° |
| N05 | C04 | C03 | H5 | 65.0° | 61.6° |
| N05 | C04 | H6 | H7 | 119.4° | 120.1° |
| C04 | N05 | C06 | H8 | 176.5° | 60.6° |
| C04 | N05 | C06 | H9 | 65.1° | 179.3° |
| N05 | C08 | C09 | N11 | 177.8° | 180.0° |
| C08 | N05 | C06 | C07 | 173.3° | 176.8° |
| N05 | C08 | C09 | N10 | 3.0° | 0.0° |
| C08 | N05 | C04 | H6 | 57.2° | 56.9° |
| C08 | N05 | C04 | H7 | 62.4° | 63.2° |
| C08 | N05 | C06 | H8 | 52.4° | 63.2° |
| C08 | N05 | C06 | H9 | 65.9° | 56.8° |
| C08 | C09 | N11 | N10 | 179.2° | 179.9° |
| C09 | C08 | N05 | C06 | 64.5° | 117.6° |
| C08 | C09 | N10 | H21 | 179.2° | 5.9° |
| C08 | C09 | N10 | H22 | 60.8° | 174.1° |
| C03 | N02 | C07 | C06 | 47.7° | 59.4° |
| C03 | N02 | C07 | C01 | 128.4° | 123.8° |
| C03 | N02 | C01 | H1 | 180.0° | 59.9° |
| C03 | N02 | C01 | H2 | 60.0° | 180.0° |
| C03 | N02 | C01 | H3 | 60.0° | 60.0° |
| N02 | C03 | H4 | H5 | 117.8° | 120.1° |
| N02 | C03 | C04 | H6 | 175.9° | 178.4° |
| N02 | C03 | C04 | H7 | 64.5° | 61.6° |
| C03 | N02 | C07 | H10 | 72.6° | 60.7° |
| C03 | N02 | C07 | H11 | 168.0° | 179.3° |
| N11 | C09 | N10 | H21 | 0.0° | 174.0° |
| N11 | C09 | N10 | H22 | 120.0° | 6.0° |
| N05 | C06 | C07 | H8 | 120.9° | 120.0° |
| N05 | C06 | C07 | H9 | 120.8° | 119.9° |
| N05 | C06 | C07 | N02 | 52.0° | 58.5° |
| C06 | N05 | C04 | H6 | 175.3° | 179.3° |
| C06 | N05 | C04 | H7 | 65.1° | 60.7° |
| N05 | C06 | H8 | H9 | 117.4° | 120.0° |
| N05 | C06 | C07 | H10 | 68.2° | 61.6° |
| N05 | C06 | C07 | H11 | 172.3° | 178.4° |
| C06 | C07 | N02 | H10 | 120.3° | 120.1° |
| C06 | C07 | N02 | H11 | 120.3° | 119.9° |
| C06 | C07 | N02 | C01 | 176.1° | 176.8° |
| C07 | C06 | H8 | H9 | 117.4° | 120.1° |
| C06 | C07 | H10 | H11 | 119.2° | 120.0° |
| C07 | N02 | C01 | H1 | 50.0° | 63.8° |
| C07 | N02 | C01 | H2 | 170.0° | 56.3° |
| C07 | N02 | C01 | H3 | 70.0° | 176.2° |
| C07 | N02 | C03 | H4 | 171.9° | 179.3° |
| C07 | N02 | C03 | H5 | 69.5° | 60.7° |
| N02 | C07 | C06 | H8 | 172.9° | 61.5° |
| N02 | C07 | C06 | H9 | 68.8° | 178.4° |
| N02 | C07 | H10 | H11 | 119.2° | 120.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 119.9° |
| N02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | N02 | C03 | H4 | 60.0° | 56.9° |
| C01 | N02 | C03 | H5 | 58.6° | 63.2° |
| C01 | N02 | C07 | H10 | 55.8° | 63.2° |
| C01 | N02 | C07 | H11 | 63.7° | 56.9° |
| C09 | N10 | H21 | H22 | 120.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C03 | C04 | H6 | 63.4° | 61.7° |
| H4 | C03 | C04 | H7 | 56.2° | 58.4° |
| H5 | C03 | C04 | H6 | 55.2° | 58.3° |
| H5 | C03 | C04 | H7 | 174.8° | 178.4° |
| H8 | C06 | C07 | H10 | 52.6° | 178.4° |
| H8 | C06 | C07 | H11 | 66.8° | 58.4° |
| H9 | C06 | C07 | H10 | 170.9° | 58.3° |
| H9 | C06 | C07 | H11 | 51.5° | 61.7° |
| H12 | C14 | C15 | H13 | 4.7° | 0.1° |
| H14 | C18 | C19 | H15 | 2.8° | 0.1° |
| H16 | C23 | C24 | H17 | 3.6° | 0.1° |
| H18 | C26 | C27 | H19 | 3.6° | 0.0° |
