58C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| N4 | C21 | sing | 1.36Å | 1.32Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C21 | N5 | doub | 1.30Å | 1.39Å | Aromatic |
| C20 | N5 | sing | 1.36Å | 1.44Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N3 | sing | 1.40Å | 1.46Å | |
| N3 | C4 | sing | 1.38Å | 1.42Å | |
| O2 | C12 | sing | 1.43Å | 1.39Å | |
| C4 | N2 | doub | 1.33Å | 1.42Å | Aromatic |
| C4 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.32Å | Aromatic |
| N1 | C2 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C3 | C1 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.42Å | 1.43Å | Aromatic |
| C2 | C8 | sing | 1.41Å | 1.48Å | Aromatic |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| O1 | C8 | sing | 1.36Å | 1.38Å | |
| O1 | C10 | sing | 1.43Å | 1.43Å | |
| C14 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C7 | C5 | doub | 1.36Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N4 | C21 | 103.2° | 107.3° |
| N4 | C18 | C17 | 137.8° | 134.0° |
| N4 | C18 | C20 | 111.4° | 105.9° |
| C18 | N4 | H20 | 128.4° | 126.3° |
| N4 | C21 | N5 | 115.7° | 110.2° |
| N4 | C21 | H5 | 122.2° | 124.9° |
| C21 | N4 | H20 | 128.4° | 126.4° |
| C18 | C17 | C15 | 122.2° | 119.9° |
| C17 | C18 | C20 | 110.8° | 120.1° |
| C18 | C17 | H18 | 118.9° | 120.0° |
| C17 | C15 | C16 | 124.9° | 120.4° |
| C17 | C15 | H16 | 117.5° | 119.8° |
| C15 | C17 | H18 | 118.9° | 120.1° |
| C18 | C20 | N5 | 103.7° | 107.0° |
| C18 | C20 | C19 | 128.7° | 119.5° |
| C15 | C16 | C19 | 114.4° | 120.4° |
| C15 | C16 | N3 | 122.7° | 119.8° |
| C16 | C15 | H16 | 117.6° | 119.8° |
| C21 | N5 | C20 | 105.9° | 109.6° |
| N5 | C21 | H5 | 122.1° | 124.9° |
| N5 | C20 | C19 | 127.5° | 133.5° |
| C20 | C19 | C16 | 119.0° | 119.7° |
| C20 | C19 | H19 | 120.5° | 120.1° |
| C19 | C16 | N3 | 122.9° | 119.8° |
| C16 | C19 | H19 | 120.5° | 120.2° |
| C16 | N3 | C4 | 130.8° | 120.0° |
| C16 | N3 | H17 | 114.6° | 120.0° |
| N3 | C4 | N2 | 115.8° | 118.7° |
| N3 | C4 | N1 | 122.4° | 118.6° |
| C4 | N3 | H17 | 114.6° | 120.0° |
| O2 | C12 | C13 | 109.8° | 109.5° |
| O2 | C12 | C11 | 110.4° | 109.4° |
| O2 | C12 | H11 | 110.3° | 109.4° |
| C12 | O2 | H22 | 109.5° | 114.0° |
| N2 | C4 | N1 | 121.8° | 122.6° |
| C4 | N2 | C3 | 116.2° | 121.6° |
| C4 | N1 | C2 | 120.5° | 120.2° |
| N2 | C3 | C1 | 126.5° | 118.5° |
| N2 | C3 | H1 | 116.7° | 120.7° |
| N1 | C2 | C1 | 119.4° | 118.8° |
| N1 | C2 | C8 | 122.4° | 122.0° |
| C13 | C12 | C11 | 110.0° | 109.5° |
| C12 | C13 | C14 | 113.6° | 109.5° |
| C13 | C12 | H11 | 108.2° | 109.4° |
| C12 | C13 | H12 | 108.4° | 109.5° |
| C12 | C13 | H13 | 108.4° | 109.4° |
| C12 | C11 | C9 | 113.5° | 109.5° |
| C12 | C11 | H9 | 108.4° | 109.5° |
| C12 | C11 | H10 | 108.4° | 109.4° |
| C11 | C12 | H11 | 108.1° | 109.5° |
| C3 | C1 | C2 | 115.7° | 118.4° |
| C3 | C1 | C7 | 123.0° | 122.0° |
| C1 | C3 | H1 | 116.8° | 120.8° |
| C13 | C14 | C10 | 110.5° | 109.5° |
| C14 | C13 | H12 | 108.4° | 109.5° |
| C14 | C13 | H13 | 108.4° | 109.5° |
| C13 | C14 | H14 | 109.2° | 109.5° |
| C13 | C14 | H15 | 109.2° | 109.5° |
| C1 | C2 | C8 | 118.1° | 119.3° |
| C2 | C1 | C7 | 121.3° | 119.6° |
| C2 | C8 | O1 | 117.2° | 120.2° |
| C2 | C8 | C6 | 116.5° | 119.5° |
| C11 | C9 | C10 | 109.2° | 109.5° |
| C11 | C9 | H6 | 109.5° | 109.5° |
| C11 | C9 | H7 | 109.5° | 109.5° |
| C9 | C11 | H9 | 108.5° | 109.5° |
| C9 | C11 | H10 | 108.5° | 109.5° |
| C1 | C7 | C5 | 119.6° | 119.6° |
| C1 | C7 | H4 | 120.2° | 120.2° |
| C8 | O1 | C10 | 121.6° | 117.0° |
| O1 | C8 | C6 | 119.4° | 120.2° |
| O1 | C10 | C14 | 111.7° | 109.4° |
| O1 | C10 | C9 | 108.8° | 109.5° |
| O1 | C10 | H8 | 111.2° | 109.5° |
| C14 | C10 | C9 | 104.5° | 109.5° |
| C14 | C10 | H8 | 110.1° | 109.4° |
| C10 | C14 | H14 | 109.2° | 109.5° |
| C10 | C14 | H15 | 109.2° | 109.4° |
| C8 | C6 | C5 | 122.5° | 121.0° |
| C8 | C6 | H3 | 118.8° | 119.5° |
| C10 | C9 | H6 | 109.5° | 109.4° |
| C10 | C9 | H7 | 109.6° | 109.5° |
| C9 | C10 | H8 | 110.3° | 109.4° |
| C7 | C5 | C6 | 120.7° | 121.1° |
| C7 | C5 | H2 | 119.7° | 119.5° |
| C5 | C7 | H4 | 120.2° | 120.2° |
| C6 | C5 | H2 | 119.6° | 119.5° |
| C5 | C6 | H3 | 118.8° | 119.5° |
| H6 | C9 | H7 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N4 | C21 | H20 | 180.0° | 180.0° |
| N4 | C18 | C17 | C20 | 180.0° | 180.0° |
| N4 | C18 | C17 | C15 | 179.8° | 179.8° |
| C18 | N4 | C21 | N5 | 0.1° | 0.0° |
| N4 | C18 | C20 | N5 | 0.0° | 0.0° |
| N4 | C18 | C20 | C19 | 179.8° | 179.8° |
| C18 | N4 | C21 | H5 | 179.9° | 179.9° |
| N4 | C18 | C17 | H18 | 0.2° | 0.0° |
| C21 | N4 | C18 | C17 | 180.0° | 180.0° |
| C21 | N4 | C18 | C20 | 0.0° | 0.0° |
| N4 | C21 | N5 | H5 | 180.0° | 180.0° |
| N4 | C21 | N5 | C20 | 0.1° | 0.0° |
| C18 | C17 | C15 | H18 | 180.0° | 179.8° |
| C18 | C17 | C15 | C16 | 0.0° | 0.5° |
| C17 | C18 | C20 | N5 | 179.9° | 180.0° |
| C17 | C18 | C20 | C19 | 0.2° | 0.2° |
| C18 | C17 | C15 | H16 | 180.0° | 179.9° |
| C17 | C18 | N4 | H20 | 0.0° | 0.1° |
| C15 | C17 | C18 | C20 | 0.1° | 0.2° |
| C17 | C15 | C16 | H16 | 180.0° | 179.6° |
| C17 | C15 | C16 | C19 | 0.2° | 0.5° |
| C17 | C15 | C16 | N3 | 179.9° | 180.0° |
| C18 | C20 | N5 | C21 | 0.1° | 0.0° |
| C18 | C20 | N5 | C19 | 179.8° | 179.7° |
| C18 | C20 | C19 | C16 | 0.0° | 0.3° |
| C20 | C18 | C17 | H18 | 179.9° | 180.0° |
| C18 | C20 | C19 | H19 | 180.0° | 179.6° |
| C20 | C18 | N4 | H20 | 180.0° | 180.0° |
| C15 | C16 | C19 | C20 | 0.2° | 0.0° |
| C15 | C16 | C19 | N3 | 179.7° | 179.5° |
| C15 | C16 | N3 | C4 | 164.1° | 146.1° |
| C15 | C16 | N3 | H17 | 15.9° | 33.8° |
| C16 | C15 | C17 | H18 | 179.9° | 179.7° |
| C15 | C16 | C19 | H19 | 179.8° | 179.9° |
| C21 | N5 | C20 | C19 | 179.9° | 179.7° |
| N5 | C21 | N4 | H20 | 179.9° | 180.0° |
| N5 | C20 | C19 | C16 | 179.7° | 180.0° |
| C20 | N5 | C21 | H5 | 179.9° | 179.9° |
| N5 | C20 | C19 | H19 | 0.3° | 0.1° |
| C20 | C19 | C16 | H19 | 180.0° | 179.9° |
| C20 | C19 | C16 | N3 | 179.9° | 179.5° |
| C19 | C16 | N3 | C4 | 16.2° | 34.4° |
| C19 | C16 | C15 | H16 | 179.8° | 180.0° |
| C19 | C16 | N3 | H17 | 163.8° | 145.7° |
| C16 | N3 | C4 | H17 | 180.0° | 179.9° |
| C16 | N3 | C4 | N2 | 165.3° | 5.9° |
| C16 | N3 | C4 | N1 | 14.4° | 174.4° |
| N3 | C16 | C15 | H16 | 0.1° | 0.5° |
| N3 | C16 | C19 | H19 | 0.1° | 0.6° |
| N3 | C4 | N2 | N1 | 179.7° | 179.7° |
| N3 | C4 | N2 | C3 | 179.9° | 180.0° |
| N3 | C4 | N1 | C2 | 179.9° | 180.0° |
| O2 | C12 | C13 | C11 | 121.7° | 120.0° |
| O2 | C12 | C13 | H11 | 120.4° | 120.0° |
| O2 | C12 | C11 | H11 | 120.7° | 120.0° |
| O2 | C12 | C13 | C14 | 163.9° | 60.0° |
| O2 | C12 | C11 | C9 | 165.7° | 60.1° |
| O2 | C12 | C11 | H9 | 73.7° | 60.0° |
| O2 | C12 | C11 | H10 | 45.1° | 180.0° |
| O2 | C12 | C13 | H12 | 43.3° | 60.0° |
| O2 | C12 | C13 | H13 | 75.5° | 180.0° |
| N2 | C4 | N1 | C2 | 0.4° | 0.3° |
| C4 | N2 | C3 | C1 | 0.1° | 0.0° |
| C4 | N2 | C3 | H1 | 179.9° | 180.0° |
| N2 | C4 | N3 | H17 | 14.7° | 174.1° |
| N1 | C4 | N2 | C3 | 0.2° | 0.3° |
| C4 | N1 | C2 | C1 | 0.6° | 0.0° |
| C4 | N1 | C2 | C8 | 179.7° | 180.0° |
| N1 | C4 | N3 | H17 | 165.6° | 5.7° |
| N2 | C3 | C1 | H1 | 180.0° | 180.0° |
| N2 | C3 | C1 | C2 | 0.3° | 0.3° |
| N2 | C3 | C1 | C7 | 179.5° | 180.0° |
| N1 | C2 | C1 | C3 | 0.5° | 0.3° |
| N1 | C2 | C1 | C8 | 179.2° | 180.0° |
| N1 | C2 | C1 | C7 | 179.7° | 180.0° |
| N1 | C2 | C8 | O1 | 37.9° | 0.0° |
| N1 | C2 | C8 | C6 | 171.3° | 180.0° |
| C13 | C12 | C11 | H11 | 117.9° | 120.0° |
| C12 | C13 | C14 | H12 | 120.6° | 120.0° |
| C12 | C13 | C14 | H13 | 120.6° | 120.0° |
| C13 | C12 | C11 | C9 | 44.3° | 60.0° |
| C12 | C13 | C14 | C10 | 55.7° | 60.0° |
| C13 | C12 | C11 | H9 | 164.9° | 180.0° |
| C13 | C12 | C11 | H10 | 76.3° | 60.0° |
| C12 | C13 | H12 | H13 | 118.1° | 120.0° |
| C12 | C13 | C14 | H14 | 175.9° | 180.0° |
| C12 | C13 | C14 | H15 | 64.4° | 60.0° |
| C13 | C12 | O2 | H22 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 42.2° | 60.0° |
| C12 | C11 | C9 | H9 | 120.6° | 120.1° |
| C12 | C11 | C9 | H10 | 120.6° | 120.0° |
| C12 | C11 | C9 | C10 | 59.9° | 59.9° |
| C12 | C11 | C9 | H6 | 60.0° | 60.0° |
| C12 | C11 | C9 | H7 | 179.9° | 180.0° |
| C12 | C11 | H9 | H10 | 118.2° | 120.0° |
| C11 | C12 | C13 | H12 | 78.5° | 180.0° |
| C11 | C12 | C13 | H13 | 162.8° | 60.0° |
| C11 | C12 | O2 | H22 | 58.5° | 60.0° |
| C3 | C1 | C2 | C7 | 179.3° | 179.7° |
| C3 | C1 | C2 | C8 | 179.7° | 179.7° |
| C3 | C1 | C7 | C5 | 175.6° | 179.7° |
| C3 | C1 | C7 | H4 | 4.4° | 0.3° |
| C13 | C14 | C10 | O1 | 50.1° | 180.0° |
| C13 | C14 | C10 | H14 | 120.1° | 120.0° |
| C13 | C14 | C10 | H15 | 120.2° | 120.0° |
| C13 | C14 | C10 | C9 | 67.4° | 60.0° |
| C13 | C14 | C10 | H8 | 174.2° | 60.0° |
| C14 | C13 | C12 | H11 | 75.7° | 180.0° |
| C14 | C13 | H12 | H13 | 118.1° | 120.0° |
| C13 | C14 | H14 | H15 | 119.5° | 120.0° |
| C1 | C2 | C8 | O1 | 141.2° | 180.0° |
| C1 | C2 | C8 | C6 | 9.5° | 0.1° |
| C2 | C1 | C7 | C5 | 3.6° | 0.0° |
| C2 | C1 | C3 | H1 | 179.7° | 179.7° |
| C2 | C1 | C7 | H4 | 176.4° | 180.0° |
| C8 | C2 | C1 | C7 | 1.1° | 0.0° |
| C2 | C8 | O1 | C6 | 149.9° | 180.0° |
| C2 | C8 | O1 | C10 | 148.2° | 174.4° |
| C2 | C8 | C6 | C5 | 14.0° | 0.1° |
| C2 | C8 | C6 | H3 | 166.0° | 179.9° |
| C11 | C9 | C10 | O1 | 50.4° | 180.0° |
| C11 | C9 | C10 | C14 | 69.0° | 59.9° |
| C11 | C9 | C10 | H6 | 120.0° | 120.0° |
| C11 | C9 | C10 | H7 | 120.0° | 120.1° |
| C11 | C9 | H6 | H7 | 120.1° | 120.0° |
| C11 | C9 | C10 | H8 | 172.7° | 60.0° |
| C9 | C11 | H9 | H10 | 118.2° | 120.0° |
| C9 | C11 | C12 | H11 | 73.6° | 180.0° |
| C1 | C7 | C5 | H4 | 180.0° | 180.0° |
| C1 | C7 | C5 | C6 | 0.4° | 0.1° |
| C7 | C1 | C3 | H1 | 0.5° | 0.0° |
| C1 | C7 | C5 | H2 | 179.6° | 180.0° |
| C8 | O1 | C10 | C14 | 102.5° | 84.8° |
| C8 | O1 | C10 | C9 | 142.6° | 155.1° |
| O1 | C8 | C6 | C5 | 136.1° | 179.9° |
| O1 | C8 | C6 | H3 | 43.9° | 0.1° |
| C8 | O1 | C10 | H8 | 21.0° | 35.1° |
| O1 | C10 | C14 | C9 | 117.4° | 120.1° |
| O1 | C10 | C14 | H8 | 124.1° | 120.0° |
| C10 | O1 | C8 | C6 | 61.9° | 5.5° |
| O1 | C10 | C9 | H8 | 122.2° | 120.1° |
| O1 | C10 | C9 | H6 | 170.4° | 60.0° |
| O1 | C10 | C9 | H7 | 69.5° | 59.9° |
| O1 | C10 | C14 | H14 | 70.1° | 60.0° |
| O1 | C10 | C14 | H15 | 170.2° | 60.1° |
| C14 | C10 | C9 | H8 | 118.3° | 119.9° |
| C14 | C10 | C9 | H6 | 50.9° | 60.1° |
| C14 | C10 | C9 | H7 | 171.0° | 179.9° |
| C10 | C14 | C13 | H12 | 64.9° | 180.0° |
| C10 | C14 | C13 | H13 | 176.4° | 60.0° |
| C10 | C14 | H14 | H15 | 119.5° | 120.0° |
| C8 | C6 | C5 | C7 | 9.7° | 0.1° |
| C8 | C6 | C5 | H3 | 180.0° | 180.0° |
| C8 | C6 | C5 | H2 | 170.3° | 180.0° |
| C10 | C9 | H6 | H7 | 120.1° | 119.9° |
| C10 | C9 | C11 | H9 | 179.5° | 180.0° |
| C10 | C9 | C11 | H10 | 60.6° | 60.0° |
| C9 | C10 | C14 | H14 | 172.5° | 179.9° |
| C9 | C10 | C14 | H15 | 52.8° | 60.0° |
| C7 | C5 | C6 | H2 | 180.0° | 179.9° |
| C7 | C5 | C6 | H3 | 170.3° | 179.9° |
| C6 | C5 | C7 | H4 | 179.6° | 179.9° |
| H2 | C5 | C6 | H3 | 9.7° | 0.0° |
| H2 | C5 | C7 | H4 | 0.4° | 0.0° |
| H5 | C21 | N4 | H20 | 0.1° | 0.0° |
| H6 | C9 | C10 | H8 | 67.4° | 180.0° |
| H6 | C9 | C11 | H9 | 60.6° | 60.1° |
| H6 | C9 | C11 | H10 | 179.4° | 180.0° |
| H7 | C9 | C10 | H8 | 52.7° | 60.1° |
| H7 | C9 | C11 | H9 | 59.5° | 59.9° |
| H7 | C9 | C11 | H10 | 59.3° | 60.1° |
| H8 | C10 | C14 | H14 | 54.1° | 60.0° |
| H8 | C10 | C14 | H15 | 65.6° | 180.0° |
| H9 | C11 | C12 | H11 | 47.0° | 60.0° |
| H10 | C11 | C12 | H11 | 165.8° | 60.0° |
| H11 | C12 | C13 | H12 | 163.6° | 60.0° |
| H11 | C12 | C13 | H13 | 44.9° | 60.1° |
| H11 | C12 | O2 | H22 | 60.9° | 60.0° |
| H12 | C13 | C14 | H14 | 55.3° | 60.0° |
| H12 | C13 | C14 | H15 | 175.0° | 60.0° |
| H13 | C13 | C14 | H14 | 63.5° | 60.0° |
| H13 | C13 | C14 | H15 | 56.2° | 179.9° |
| H16 | C15 | C17 | H18 | 0.1° | 0.1° |
