608
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N4 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| N4 | C16 | sing | 1.35Å | 1.38Å | Aromatic |
| C8 | C18 | doub | 1.38Å | 1.45Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | C7 | sing | 1.50Å | 1.52Å | |
| C22 | N3 | doub | 1.35Å | 1.36Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| N3 | C23 | sing | 1.35Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.43Å | 1.44Å | |
| C21 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | N1 | sing | 1.42Å | 1.35Å | |
| C23 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.47Å | 1.45Å | |
| C24 | O1 | doub | 1.23Å | 1.24Å | |
| C24 | N2 | sing | 1.41Å | 1.37Å | |
| N2 | C12 | sing | 1.40Å | 1.37Å | |
| C12 | C11 | doub | 1.40Å | 1.46Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.47Å | Aromatic |
| C15 | O2 | sing | 1.36Å | 1.41Å | |
| O2 | C5 | sing | 1.39Å | 1.38Å | |
| C5 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.46Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.46Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.45Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 1.00Å | 1.00Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 1.03Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C9 | C8 | 116.4° | 124.0° |
| C9 | N4 | C16 | 129.5° | 116.3° |
| N4 | C9 | H9 | 121.8° | 115.1° |
| C9 | C8 | C18 | 116.0° | 117.6° |
| C9 | C8 | H8 | 122.0° | 120.6° |
| C8 | C9 | H9 | 121.8° | 120.8° |
| N4 | C16 | C17 | 117.2° | 124.1° |
| N4 | C16 | H16 | 121.4° | 115.1° |
| C8 | C18 | C17 | 125.6° | 120.5° |
| C8 | C18 | C7 | 115.0° | 119.8° |
| C18 | C8 | H8 | 122.0° | 121.9° |
| C16 | C17 | C18 | 115.2° | 117.5° |
| C17 | C16 | H16 | 121.4° | 120.8° |
| C16 | C17 | H17 | 122.3° | 120.6° |
| C17 | C18 | C7 | 119.4° | 119.7° |
| C18 | C17 | H17 | 122.4° | 121.9° |
| C18 | C7 | N1 | 114.8° | 112.0° |
| C18 | C7 | H71 | 107.7° | 110.6° |
| C18 | C7 | H72 | 106.5° | 111.1° |
| N3 | C22 | C21 | 120.4° | 124.0° |
| C22 | N3 | C23 | 120.3° | 116.4° |
| N3 | C22 | H22 | 119.8° | 115.2° |
| C22 | C21 | C20 | 119.3° | 117.9° |
| C22 | C21 | H21 | 120.4° | 121.1° |
| C21 | C22 | H22 | 119.8° | 120.8° |
| N3 | C23 | N1 | 119.2° | 117.7° |
| N3 | C23 | C19 | 122.0° | 123.4° |
| C7 | N1 | C23 | 122.4° | 122.6° |
| C7 | N1 | HN1 | 105.4° | 120.8° |
| N1 | C7 | H71 | 107.7° | 107.9° |
| N1 | C7 | H72 | 106.5° | 107.8° |
| C21 | C20 | C19 | 119.8° | 119.1° |
| C21 | C20 | H20 | 120.1° | 119.4° |
| C20 | C21 | H21 | 120.4° | 121.0° |
| N1 | C23 | C19 | 118.8° | 118.8° |
| C23 | N1 | HN1 | 105.4° | 116.6° |
| C23 | C19 | C20 | 118.2° | 119.1° |
| C23 | C19 | C24 | 121.6° | 122.2° |
| C20 | C19 | C24 | 120.1° | 118.7° |
| C19 | C20 | H20 | 120.1° | 121.4° |
| C19 | C24 | O1 | 123.2° | 120.9° |
| C19 | C24 | N2 | 112.6° | 115.1° |
| O1 | C24 | N2 | 124.1° | 123.9° |
| C24 | N2 | C12 | 121.7° | 128.5° |
| C24 | N2 | HN2 | 119.1° | 115.8° |
| N2 | C12 | C11 | 116.4° | 120.0° |
| N2 | C12 | C13 | 119.3° | 120.0° |
| C12 | N2 | HN2 | 119.2° | 115.7° |
| C11 | C12 | C13 | 124.3° | 120.0° |
| C12 | C11 | C10 | 118.8° | 120.0° |
| C12 | C11 | H11 | 120.6° | 120.7° |
| C12 | C13 | C14 | 117.5° | 120.0° |
| C12 | C13 | H13 | 121.2° | 120.6° |
| C11 | C10 | C15 | 117.2° | 120.0° |
| C11 | C10 | H10 | 121.4° | 119.6° |
| C10 | C11 | H11 | 120.6° | 119.4° |
| C13 | C14 | C15 | 117.3° | 120.0° |
| C14 | C13 | H13 | 121.2° | 119.4° |
| C13 | C14 | H14 | 121.3° | 119.6° |
| C10 | C15 | C14 | 124.9° | 120.0° |
| C10 | C15 | O2 | 109.5° | 120.0° |
| C15 | C10 | H10 | 121.4° | 120.4° |
| C14 | C15 | O2 | 125.6° | 120.0° |
| C15 | C14 | H14 | 121.4° | 120.4° |
| C15 | O2 | C5 | 124.0° | 117.6° |
| O2 | C5 | C4 | 120.6° | 119.1° |
| O2 | C5 | C6 | 116.5° | 119.2° |
| C4 | C5 | C6 | 122.9° | 121.7° |
| C5 | C4 | C3 | 118.6° | 119.1° |
| C5 | C4 | H4 | 120.7° | 121.2° |
| C5 | C6 | C1 | 118.8° | 119.2° |
| C5 | C6 | H6 | 120.6° | 121.2° |
| C4 | C3 | C2 | 118.1° | 120.0° |
| C4 | C3 | H3 | 120.9° | 120.0° |
| C3 | C4 | H4 | 120.7° | 119.7° |
| C6 | C1 | C2 | 118.0° | 120.0° |
| C6 | C1 | H1 | 121.0° | 120.1° |
| C1 | C6 | H6 | 120.6° | 119.6° |
| C3 | C2 | C1 | 123.5° | 120.0° |
| C3 | C2 | H2 | 118.2° | 120.1° |
| C2 | C3 | H3 | 120.9° | 120.0° |
| C2 | C1 | H1 | 121.0° | 119.9° |
| C1 | C2 | H2 | 118.3° | 120.0° |
| H71 | C7 | H72 | 113.8° | 107.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C9 | C8 | H9 | 180.0° | 180.0° |
| N4 | C9 | C8 | C18 | 0.0° | 0.0° |
| C9 | N4 | C16 | C17 | 0.0° | 0.1° |
| C9 | N4 | C16 | H16 | 180.0° | 180.0° |
| N4 | C9 | C8 | H8 | 180.0° | 180.0° |
| C8 | C9 | N4 | C16 | 0.1° | 0.1° |
| C9 | C8 | C18 | H8 | 180.0° | 180.0° |
| C9 | C8 | C18 | C17 | 0.1° | 0.0° |
| C9 | C8 | C18 | C7 | 178.7° | 180.0° |
| N4 | C16 | C17 | H16 | 180.0° | 179.9° |
| N4 | C16 | C17 | C18 | 0.1° | 0.1° |
| N4 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | N4 | C9 | H9 | 179.9° | 180.0° |
| C8 | C18 | C17 | C16 | 0.2° | 0.0° |
| C8 | C18 | C17 | C7 | 178.8° | 180.0° |
| C8 | C18 | C7 | N1 | 174.4° | 90.0° |
| C8 | C18 | C17 | H17 | 179.8° | 180.0° |
| C18 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C18 | C7 | H71 | 54.4° | 30.4° |
| C8 | C18 | C7 | H72 | 68.0° | 149.4° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C7 | 178.6° | 180.0° |
| C17 | C18 | C7 | N1 | 4.5° | 90.1° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C8 | H8 | 179.9° | 180.0° |
| C17 | C18 | C7 | H71 | 124.5° | 149.6° |
| C17 | C18 | C7 | H72 | 113.1° | 30.6° |
| C18 | C7 | N1 | H71 | 120.0° | 121.9° |
| C18 | C7 | N1 | H72 | 117.6° | 122.5° |
| C18 | C7 | N1 | C23 | 87.6° | 178.0° |
| C7 | C18 | C17 | H17 | 1.4° | 0.0° |
| C7 | C18 | C8 | H8 | 1.3° | 0.0° |
| C18 | C7 | N1 | HN1 | 152.4° | 1.8° |
| C18 | C7 | H71 | H72 | 117.8° | 121.3° |
| N3 | C22 | C21 | H22 | 180.0° | 179.9° |
| N3 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | N3 | C23 | N1 | 178.6° | 179.9° |
| C22 | N3 | C23 | C19 | 0.0° | 0.0° |
| N3 | C22 | C21 | H21 | 179.8° | 179.9° |
| C21 | C22 | N3 | C23 | 0.3° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H20 | 179.8° | 180.0° |
| N3 | C23 | N1 | C7 | 3.2° | 0.0° |
| N3 | C23 | N1 | C19 | 178.7° | 179.9° |
| N3 | C23 | C19 | C20 | 0.4° | 0.0° |
| N3 | C23 | C19 | C24 | 176.0° | 179.9° |
| C23 | N3 | C22 | H22 | 179.7° | 179.9° |
| N3 | C23 | N1 | HN1 | 123.2° | 179.9° |
| C7 | N1 | C23 | HN1 | 120.0° | 179.9° |
| C7 | N1 | C23 | C19 | 178.1° | 179.9° |
| N1 | C7 | H71 | H72 | 117.8° | 115.9° |
| C21 | C20 | C19 | C23 | 0.5° | 0.0° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 175.9° | 179.9° |
| C20 | C21 | C22 | H22 | 179.8° | 179.9° |
| N1 | C23 | C19 | C20 | 179.0° | 179.9° |
| N1 | C23 | C19 | C24 | 2.7° | 0.2° |
| C23 | N1 | C7 | H71 | 32.4° | 60.0° |
| C23 | N1 | C7 | H72 | 154.8° | 55.5° |
| C23 | C19 | C20 | C24 | 176.4° | 179.9° |
| C23 | C19 | C24 | O1 | 4.0° | 88.3° |
| C23 | C19 | C24 | N2 | 177.1° | 89.9° |
| C23 | C19 | C20 | H20 | 179.5° | 180.0° |
| C19 | C23 | N1 | HN1 | 58.1° | 0.1° |
| C20 | C19 | C24 | O1 | 172.3° | 91.8° |
| C20 | C19 | C24 | N2 | 6.7° | 90.0° |
| C19 | C20 | C21 | H21 | 179.8° | 179.9° |
| C19 | C24 | O1 | N2 | 178.8° | 178.1° |
| C19 | C24 | N2 | C12 | 173.8° | 178.2° |
| C24 | C19 | C20 | H20 | 4.1° | 0.1° |
| C19 | C24 | N2 | HN2 | 6.2° | 1.8° |
| O1 | C24 | N2 | C12 | 7.3° | 0.0° |
| O1 | C24 | N2 | HN2 | 172.7° | 180.0° |
| C24 | N2 | C12 | HN2 | 180.0° | 180.0° |
| C24 | N2 | C12 | C11 | 60.9° | 0.0° |
| C24 | N2 | C12 | C13 | 120.0° | 179.9° |
| N2 | C12 | C11 | C13 | 179.1° | 180.0° |
| N2 | C12 | C11 | C10 | 178.7° | 180.0° |
| N2 | C12 | C13 | C14 | 178.8° | 180.0° |
| N2 | C12 | C11 | H11 | 1.3° | 0.0° |
| N2 | C12 | C13 | H13 | 1.2° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.0° |
| C12 | C11 | C10 | H10 | 179.9° | 179.9° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C11 | C12 | N2 | HN2 | 119.1° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C11 | H11 | 179.6° | 179.9° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C12 | N2 | HN2 | 60.0° | 0.0° |
| C11 | C10 | C15 | H10 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.6° | 0.0° |
| C11 | C10 | C15 | O2 | 177.5° | 180.0° |
| C13 | C14 | C15 | C10 | 0.6° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | O2 | 177.1° | 180.0° |
| C10 | C15 | C14 | O2 | 177.7° | 180.0° |
| C10 | C15 | O2 | C5 | 150.8° | 45.0° |
| C15 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C15 | C14 | H14 | 179.4° | 180.0° |
| C14 | C15 | O2 | C5 | 27.3° | 135.0° |
| C14 | C15 | C10 | H10 | 179.4° | 179.9° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C15 | O2 | C5 | C4 | 80.4° | 135.0° |
| C15 | O2 | C5 | C6 | 100.9° | 45.0° |
| O2 | C15 | C10 | H10 | 2.6° | 0.1° |
| O2 | C15 | C14 | H14 | 2.9° | 0.0° |
| O2 | C5 | C4 | C6 | 178.6° | 179.9° |
| O2 | C5 | C4 | C3 | 178.4° | 179.9° |
| O2 | C5 | C6 | C1 | 178.5° | 179.9° |
| O2 | C5 | C4 | H4 | 1.6° | 0.1° |
| O2 | C5 | C6 | H6 | 1.5° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
| HN1 | N1 | C7 | H71 | 87.6° | 120.1° |
| HN1 | N1 | C7 | H72 | 34.8° | 124.4° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
