767
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N4 | sing | 1.47Å | 1.45Å | |
| C24 | O1 | sing | 1.43Å | 1.43Å | |
| N4 | C7 | sing | 1.38Å | 1.37Å | |
| O1 | C23 | sing | 1.36Å | 1.37Å | |
| C22 | C23 | doub | 1.37Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C21 | doub | 1.42Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C23 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.42Å | 1.41Å | Aromatic |
| N3 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C25 | O2 | sing | 1.36Å | 1.38Å | |
| C25 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | N6 | doub | 1.34Å | 1.36Å | Aromatic |
| O2 | C26 | sing | 1.43Å | 1.43Å | |
| C6 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.36Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C1 | N1 | sing | 1.47Å | 1.49Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| N4 | C9 | sing | 1.47Å | 83.75Å | |
| C9 | H4 | sing | 1.09Å | 0.00Å | |
| C9 | H15 | sing | 1.09Å | 0.00Å | |
| C9 | H27 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N4 | C7 | 125.6° | 111.0° |
| N4 | C8 | H16 | 109.5° | 109.5° |
| N4 | C8 | H17 | 109.5° | 109.5° |
| N4 | C8 | H18 | 109.5° | 109.4° |
| C8 | N4 | C9 | 101.6° | 111.0° |
| C24 | O1 | C23 | 119.6° | 117.0° |
| O1 | C24 | H24 | 109.5° | 109.5° |
| O1 | C24 | H25 | 109.5° | 109.5° |
| O1 | C24 | H26 | 109.5° | 109.5° |
| N4 | C7 | C21 | 119.1° | 120.8° |
| N4 | C7 | N3 | 124.9° | 120.9° |
| C7 | N4 | C9 | 45.2° | 110.9° |
| O1 | C23 | C22 | 118.6° | 119.6° |
| O1 | C23 | C25 | 120.9° | 119.6° |
| C23 | C22 | C21 | 120.6° | 119.7° |
| C22 | C23 | C25 | 120.5° | 120.8° |
| C23 | C22 | H23 | 119.7° | 120.2° |
| C22 | C21 | C7 | 119.5° | 121.9° |
| C22 | C21 | C20 | 120.0° | 119.9° |
| C21 | C22 | H23 | 119.7° | 120.1° |
| C21 | C7 | N3 | 116.0° | 118.4° |
| C7 | C21 | C20 | 120.6° | 118.3° |
| C7 | N3 | C6 | 123.8° | 121.5° |
| C23 | C25 | O2 | 119.6° | 119.6° |
| C23 | C25 | C27 | 118.9° | 120.7° |
| C21 | C20 | C27 | 119.3° | 119.4° |
| C21 | C20 | N6 | 120.6° | 118.8° |
| N3 | C6 | N6 | 119.9° | 122.8° |
| N3 | C6 | N2 | 121.6° | 118.6° |
| O2 | C25 | C27 | 121.5° | 119.7° |
| C25 | O2 | C26 | 121.6° | 117.0° |
| C25 | C27 | C20 | 120.7° | 119.6° |
| C25 | C27 | H19 | 119.6° | 120.2° |
| C27 | C20 | N6 | 120.1° | 121.8° |
| C20 | C27 | H19 | 119.7° | 120.2° |
| C20 | N6 | C6 | 119.2° | 120.4° |
| O2 | C26 | H20 | 109.5° | 109.5° |
| O2 | C26 | H21 | 109.5° | 109.5° |
| O2 | C26 | H22 | 109.5° | 109.5° |
| N6 | C6 | N2 | 118.5° | 118.6° |
| C6 | N2 | C5 | 120.5° | 120.0° |
| C6 | N2 | H14 | 106.7° | 120.0° |
| C4 | C5 | N2 | 106.8° | 109.5° |
| C5 | C4 | C3 | 111.8° | 109.5° |
| C5 | C4 | H10 | 108.9° | 109.5° |
| C5 | C4 | H11 | 108.9° | 109.5° |
| C4 | C5 | H12 | 110.1° | 109.5° |
| C4 | C5 | H13 | 110.1° | 109.5° |
| N2 | C5 | H12 | 110.1° | 109.5° |
| N2 | C5 | H13 | 110.1° | 109.5° |
| C5 | N2 | H14 | 106.6° | 119.9° |
| C4 | C3 | N1 | 113.6° | 109.5° |
| C4 | C3 | H8 | 108.4° | 109.4° |
| C4 | C3 | H9 | 108.4° | 109.5° |
| C3 | C4 | H10 | 108.9° | 109.4° |
| C3 | C4 | H11 | 108.9° | 109.5° |
| C2 | N1 | C1 | 114.8° | 111.0° |
| C2 | N1 | C3 | 112.6° | 111.0° |
| N1 | C2 | H1 | 109.5° | 109.5° |
| N1 | C2 | H2 | 109.5° | 109.5° |
| N1 | C2 | H3 | 109.5° | 109.5° |
| C1 | N1 | C3 | 112.3° | 111.0° |
| N1 | C1 | H5 | 109.5° | 109.4° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C3 | H8 | 108.4° | 109.5° |
| N1 | C3 | H9 | 108.4° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H16 | C8 | H18 | 109.5° | 109.5° |
| H17 | C8 | H18 | 109.5° | 109.4° |
| H20 | C26 | H21 | 109.5° | 109.4° |
| H20 | C26 | H22 | 109.4° | 109.5° |
| H21 | C26 | H22 | 109.5° | 109.4° |
| H24 | C24 | H25 | 109.4° | 109.5° |
| H24 | C24 | H26 | 109.4° | 109.4° |
| H25 | C24 | H26 | 109.5° | 109.5° |
| N4 | C9 | H4 | 90.0° | 109.5° |
| N4 | C9 | H15 | 90.0° | 109.5° |
| N4 | C9 | H27 | 90.0° | 109.5° |
| H4 | C9 | H15 | 90.0° | 109.5° |
| H4 | C9 | H27 | 90.0° | 109.4° |
| H15 | C9 | H27 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N4 | C7 | C9 | 68.8° | 123.9° |
| C8 | N4 | C7 | C21 | 179.9° | 118.1° |
| C8 | N4 | C7 | N3 | 0.0° | 61.9° |
| N4 | C8 | H16 | H17 | 120.0° | 120.0° |
| N4 | C8 | H16 | H18 | 120.0° | 120.0° |
| N4 | C8 | H17 | H18 | 120.0° | 119.9° |
| C8 | N4 | C9 | H4 | 90.0° | 180.0° |
| C8 | N4 | C9 | H15 | 90.0° | 60.1° |
| C8 | N4 | C9 | H27 | 90.0° | 60.0° |
| C24 | O1 | C23 | C22 | 39.0° | 0.8° |
| C24 | O1 | C23 | C25 | 140.2° | 180.0° |
| O1 | C24 | H24 | H25 | 120.0° | 120.0° |
| O1 | C24 | H24 | H26 | 120.0° | 120.0° |
| O1 | C24 | H25 | H26 | 120.0° | 120.0° |
| N4 | C7 | C21 | C22 | 0.2° | 0.1° |
| N4 | C7 | C21 | N3 | 179.9° | 180.0° |
| N4 | C7 | C21 | C20 | 179.9° | 179.8° |
| N4 | C7 | N3 | C6 | 179.8° | 179.9° |
| C7 | N4 | C8 | H16 | 180.0° | 64.8° |
| C7 | N4 | C8 | H17 | 60.0° | 175.2° |
| C7 | N4 | C8 | H18 | 60.0° | 55.2° |
| C7 | N4 | C9 | H4 | 90.0° | 56.1° |
| C7 | N4 | C9 | H15 | 90.0° | 176.0° |
| C7 | N4 | C9 | H27 | 90.0° | 63.9° |
| O1 | C23 | C22 | C25 | 179.2° | 179.2° |
| O1 | C23 | C22 | C21 | 178.8° | 179.7° |
| O1 | C23 | C25 | O2 | 1.4° | 0.0° |
| O1 | C23 | C25 | C27 | 179.1° | 180.0° |
| O1 | C23 | C22 | H23 | 1.2° | 0.8° |
| C23 | O1 | C24 | H24 | 180.0° | 180.0° |
| C23 | O1 | C24 | H25 | 60.0° | 60.0° |
| C23 | O1 | C24 | H26 | 60.0° | 60.0° |
| C23 | C22 | C21 | H23 | 180.0° | 178.9° |
| C23 | C22 | C21 | C7 | 179.7° | 179.3° |
| C23 | C22 | C21 | C20 | 0.5° | 0.6° |
| C22 | C23 | C25 | O2 | 179.4° | 179.2° |
| C22 | C23 | C25 | C27 | 0.1° | 0.8° |
| C22 | C21 | C7 | C20 | 179.8° | 179.8° |
| C22 | C21 | C7 | N3 | 180.0° | 180.0° |
| C21 | C22 | C23 | C25 | 0.4° | 1.1° |
| C22 | C21 | C20 | C27 | 0.3° | 0.2° |
| C22 | C21 | C20 | N6 | 179.6° | 179.7° |
| C21 | C7 | N3 | C6 | 0.3° | 0.0° |
| C7 | C21 | C20 | C27 | 180.0° | 180.0° |
| C7 | C21 | C20 | N6 | 0.2° | 0.4° |
| C7 | C21 | C22 | H23 | 0.3° | 0.4° |
| C21 | C7 | N4 | C9 | 111.2° | 118.0° |
| N3 | C7 | C21 | C20 | 0.2° | 0.2° |
| C7 | N3 | C6 | N6 | 0.0° | 0.1° |
| C7 | N3 | C6 | N2 | 179.6° | 179.7° |
| N3 | C7 | N4 | C9 | 68.9° | 62.0° |
| C23 | C25 | O2 | C27 | 179.5° | 180.0° |
| C23 | C25 | C27 | C20 | 0.1° | 0.0° |
| C23 | C25 | O2 | C26 | 128.8° | 180.0° |
| C23 | C25 | C27 | H19 | 179.8° | 180.0° |
| C25 | C23 | C22 | H23 | 179.6° | 180.0° |
| C21 | C20 | C27 | C25 | 0.1° | 0.5° |
| C21 | C20 | C27 | N6 | 179.8° | 179.5° |
| C21 | C20 | N6 | C6 | 0.5° | 0.5° |
| C21 | C20 | C27 | H19 | 179.9° | 179.5° |
| C20 | C21 | C22 | H23 | 179.5° | 179.4° |
| N3 | C6 | N6 | C20 | 0.4° | 0.3° |
| N3 | C6 | N6 | N2 | 179.7° | 179.7° |
| N3 | C6 | N2 | C5 | 0.3° | 179.7° |
| N3 | C6 | N2 | H14 | 121.8° | 0.3° |
| O2 | C25 | C27 | C20 | 179.6° | 180.0° |
| O2 | C25 | C27 | H19 | 0.3° | 0.1° |
| C25 | O2 | C26 | H20 | 180.0° | 60.0° |
| C25 | O2 | C26 | H21 | 60.0° | 60.0° |
| C25 | O2 | C26 | H22 | 60.0° | 180.0° |
| C25 | C27 | C20 | H19 | 180.0° | 179.9° |
| C25 | C27 | C20 | N6 | 179.9° | 180.0° |
| C27 | C25 | O2 | C26 | 50.7° | 0.0° |
| C27 | C20 | N6 | C6 | 179.7° | 180.0° |
| C20 | N6 | C6 | N2 | 180.0° | 180.0° |
| N6 | C20 | C27 | H19 | 0.1° | 0.0° |
| O2 | C26 | H20 | H21 | 120.0° | 120.0° |
| O2 | C26 | H20 | H22 | 120.0° | 120.1° |
| O2 | C26 | H21 | H22 | 120.0° | 120.0° |
| N6 | C6 | N2 | C5 | 180.0° | 0.0° |
| N6 | C6 | N2 | H14 | 58.5° | 180.0° |
| C6 | N2 | C5 | C4 | 140.3° | 180.0° |
| C6 | N2 | C5 | H14 | 121.6° | 180.0° |
| C6 | N2 | C5 | H12 | 100.1° | 60.0° |
| C6 | N2 | C5 | H13 | 20.7° | 60.0° |
| C4 | C5 | N2 | H12 | 119.6° | 120.0° |
| C4 | C5 | N2 | H13 | 119.6° | 120.0° |
| C5 | C4 | C3 | H10 | 120.3° | 120.0° |
| C5 | C4 | C3 | H11 | 120.3° | 120.0° |
| C5 | C4 | C3 | N1 | 141.0° | 180.0° |
| C5 | C4 | C3 | H8 | 20.4° | 60.0° |
| C5 | C4 | C3 | H9 | 98.3° | 60.0° |
| C5 | C4 | H10 | H11 | 118.9° | 120.0° |
| C4 | C5 | H12 | H13 | 121.2° | 120.0° |
| C4 | C5 | N2 | H14 | 98.1° | 0.0° |
| N2 | C5 | C4 | C3 | 90.2° | 180.0° |
| N2 | C5 | C4 | H10 | 30.1° | 60.0° |
| N2 | C5 | C4 | H11 | 149.4° | 60.0° |
| N2 | C5 | H12 | H13 | 121.2° | 120.0° |
| C4 | C3 | N1 | C2 | 70.3° | 170.0° |
| C4 | C3 | N1 | C1 | 61.1° | 66.0° |
| C4 | C3 | N1 | H8 | 120.6° | 119.9° |
| C4 | C3 | N1 | H9 | 120.6° | 120.0° |
| C4 | C3 | H8 | H9 | 118.1° | 120.0° |
| C3 | C4 | H10 | H11 | 118.9° | 120.0° |
| C3 | C4 | C5 | H12 | 29.3° | 60.0° |
| C3 | C4 | C5 | H13 | 150.2° | 60.0° |
| C2 | N1 | C1 | C3 | 130.3° | 124.0° |
| N1 | C2 | H1 | H2 | 120.0° | 120.0° |
| N1 | C2 | H1 | H3 | 120.0° | 120.0° |
| N1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | C1 | H5 | 180.0° | 60.0° |
| C2 | N1 | C1 | H6 | 60.0° | 180.0° |
| C2 | N1 | C1 | H7 | 60.0° | 60.0° |
| C2 | N1 | C3 | H8 | 50.3° | 70.1° |
| C2 | N1 | C3 | H9 | 169.1° | 50.0° |
| C1 | N1 | C2 | H1 | 180.0° | 56.0° |
| C1 | N1 | C2 | H2 | 60.0° | 176.0° |
| C1 | N1 | C2 | H3 | 60.0° | 64.0° |
| N1 | C1 | H5 | H6 | 120.0° | 120.1° |
| N1 | C1 | H5 | H7 | 120.0° | 120.0° |
| N1 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | N1 | C3 | H8 | 178.3° | 53.9° |
| C1 | N1 | C3 | H9 | 59.6° | 174.0° |
| C3 | N1 | C2 | H1 | 49.9° | 180.0° |
| C3 | N1 | C2 | H2 | 169.9° | 60.0° |
| C3 | N1 | C2 | H3 | 70.1° | 60.0° |
| C3 | N1 | C1 | H5 | 49.7° | 64.0° |
| C3 | N1 | C1 | H6 | 70.3° | 56.0° |
| C3 | N1 | C1 | H7 | 169.7° | 176.0° |
| N1 | C3 | H8 | H9 | 118.1° | 120.1° |
| N1 | C3 | C4 | H10 | 98.6° | 60.1° |
| N1 | C3 | C4 | H11 | 20.7° | 60.0° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C3 | C4 | H10 | 140.8° | 180.0° |
| H8 | C3 | C4 | H11 | 99.9° | 60.0° |
| H9 | C3 | C4 | H10 | 22.0° | 60.0° |
| H9 | C3 | C4 | H11 | 141.3° | 180.0° |
| H10 | C4 | C5 | H12 | 149.7° | 180.0° |
| H10 | C4 | C5 | H13 | 89.5° | 60.0° |
| H11 | C4 | C5 | H12 | 91.0° | 60.0° |
| H11 | C4 | C5 | H13 | 29.9° | 180.0° |
| H12 | C5 | N2 | H14 | 21.4° | 120.0° |
| H13 | C5 | N2 | H14 | 142.3° | 120.0° |
| H16 | C8 | H17 | H18 | 120.0° | 120.0° |
| H16 | C8 | N4 | C9 | 137.4° | 59.1° |
| H17 | C8 | N4 | C9 | 102.5° | 61.0° |
| H18 | C8 | N4 | C9 | 17.5° | 179.1° |
| H20 | C26 | H21 | H22 | 119.9° | 119.9° |
| H24 | C24 | H25 | H26 | 120.0° | 120.0° |
| N4 | C9 | H4 | H15 | 90.0° | 120.0° |
| N4 | C9 | H4 | H27 | 90.0° | 120.0° |
| N4 | C9 | H15 | H27 | 90.0° | 120.1° |
| H4 | C9 | H15 | H27 | 90.0° | 120.0° |
