65A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N3 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C12 | sing | 1.33Å | 1.32Å | Aromatic |
| C6 | C8 | sing | 1.53Å | 1.55Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| N2 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.46Å | Aromatic |
| C12 | C10 | doub | 1.41Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.52Å | 1.53Å | |
| N1 | C11 | doub | 1.30Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.49Å | |
| C3 | C9 | doub | 1.41Å | 1.51Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.46Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C11 | C13 | sing | 1.51Å | 1.48Å | |
| C9 | C14 | sing | 1.48Å | 1.50Å | |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.47Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.34Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| O2 | C20 | sing | 1.43Å | 1.45Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C1 | 109.6° | 109.4° |
| C7 | C6 | C8 | 109.8° | 109.5° |
| C7 | C6 | C5 | 108.9° | 109.5° |
| C6 | C7 | H16 | 109.5° | 109.5° |
| C6 | C7 | H17 | 109.5° | 109.5° |
| C6 | C7 | H18 | 109.5° | 109.5° |
| C6 | C1 | C2 | 116.1° | 111.2° |
| C1 | C6 | C8 | 110.0° | 109.5° |
| C1 | C6 | C5 | 107.0° | 109.5° |
| C6 | C1 | H14 | 107.8° | 109.2° |
| C6 | C1 | H15 | 107.8° | 109.1° |
| C1 | C2 | N3 | 115.2° | 118.5° |
| C1 | C2 | C3 | 124.7° | 121.2° |
| C2 | C1 | H14 | 107.8° | 109.2° |
| C2 | C1 | H15 | 107.8° | 109.1° |
| C2 | N3 | C12 | 121.1° | 122.7° |
| N3 | C2 | C3 | 120.1° | 120.3° |
| N3 | C12 | N2 | 126.8° | 133.1° |
| N3 | C12 | C10 | 122.4° | 120.6° |
| C8 | C6 | C5 | 111.5° | 109.4° |
| C6 | C8 | H9 | 109.5° | 109.5° |
| C6 | C8 | H10 | 109.5° | 109.4° |
| C6 | C8 | H11 | 109.4° | 109.4° |
| C6 | C5 | C4 | 115.2° | 107.3° |
| C6 | C5 | H12 | 108.0° | 109.8° |
| C6 | C5 | H13 | 108.0° | 109.9° |
| C12 | N2 | N1 | 105.5° | 108.3° |
| N2 | C12 | C10 | 110.8° | 106.3° |
| C12 | N2 | H21 | 127.3° | 125.8° |
| N2 | N1 | C11 | 113.0° | 109.7° |
| N1 | N2 | H21 | 127.3° | 125.8° |
| C2 | C3 | C4 | 114.4° | 120.4° |
| C2 | C3 | C9 | 123.7° | 119.8° |
| C12 | C10 | C11 | 102.9° | 107.2° |
| C12 | C10 | C9 | 123.8° | 118.9° |
| C5 | C4 | C3 | 118.6° | 117.7° |
| C5 | C4 | O1 | 120.4° | 121.1° |
| C4 | C5 | H12 | 108.0° | 109.9° |
| C4 | C5 | H13 | 108.0° | 109.9° |
| N1 | C11 | C10 | 107.8° | 108.4° |
| N1 | C11 | C13 | 133.5° | 125.8° |
| C4 | C3 | C9 | 121.9° | 119.7° |
| C3 | C4 | O1 | 120.6° | 121.2° |
| C3 | C9 | C10 | 108.7° | 117.7° |
| C3 | C9 | C14 | 103.8° | 121.2° |
| C11 | C10 | C9 | 133.2° | 133.9° |
| C10 | C11 | C13 | 118.7° | 125.8° |
| C10 | C9 | C14 | 111.9° | 121.2° |
| C11 | C13 | H1 | 109.5° | 109.5° |
| C11 | C13 | H2 | 109.5° | 109.5° |
| C11 | C13 | H3 | 109.4° | 109.5° |
| C9 | C14 | C15 | 120.4° | 120.2° |
| C9 | C14 | C19 | 124.7° | 120.2° |
| C14 | C15 | C16 | 122.0° | 119.9° |
| C15 | C14 | C19 | 114.9° | 119.6° |
| C14 | C15 | H5 | 119.1° | 120.0° |
| C15 | C16 | C17 | 122.5° | 120.3° |
| C15 | C16 | H4 | 118.7° | 119.9° |
| C16 | C15 | H5 | 119.0° | 120.1° |
| C14 | C19 | O2 | 121.0° | 120.1° |
| C14 | C19 | C18 | 120.6° | 119.7° |
| C16 | C17 | C18 | 118.3° | 120.3° |
| C17 | C16 | H4 | 118.8° | 119.8° |
| C16 | C17 | H20 | 120.9° | 119.8° |
| O2 | C19 | C18 | 118.3° | 120.2° |
| C19 | O2 | C20 | 122.5° | 117.0° |
| C19 | C18 | C17 | 121.6° | 120.1° |
| C19 | C18 | H19 | 119.2° | 119.9° |
| C17 | C18 | H19 | 119.2° | 119.9° |
| C18 | C17 | H20 | 120.8° | 119.9° |
| O2 | C20 | H6 | 109.5° | 109.5° |
| O2 | C20 | H7 | 109.5° | 109.5° |
| O2 | C20 | H8 | 109.5° | 109.4° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H1 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.4° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.4° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.9° |
| H14 | C1 | H15 | 109.5° | 109.1° |
| H16 | C7 | H17 | 109.4° | 109.5° |
| H16 | C7 | H18 | 109.5° | 109.4° |
| H17 | C7 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C1 | C8 | 120.8° | 120.0° |
| C7 | C6 | C1 | C5 | 117.9° | 120.0° |
| C7 | C6 | C1 | C2 | 162.7° | 174.9° |
| C7 | C6 | C8 | C5 | 120.8° | 120.0° |
| C7 | C6 | C5 | C4 | 174.4° | 176.0° |
| C7 | C6 | C8 | H9 | 180.0° | 60.0° |
| C7 | C6 | C8 | H10 | 60.0° | 59.9° |
| C7 | C6 | C8 | H11 | 60.0° | 180.0° |
| C7 | C6 | C5 | H12 | 53.6° | 64.5° |
| C7 | C6 | C5 | H13 | 64.7° | 56.6° |
| C7 | C6 | C1 | H14 | 76.4° | 64.7° |
| C7 | C6 | C1 | H15 | 41.7° | 54.5° |
| C6 | C7 | H16 | H17 | 120.0° | 120.0° |
| C6 | C7 | H16 | H18 | 120.0° | 120.0° |
| C6 | C7 | H17 | H18 | 120.0° | 120.0° |
| C6 | C1 | C2 | H14 | 120.9° | 120.5° |
| C6 | C1 | C2 | H15 | 121.0° | 120.4° |
| C6 | C1 | C2 | N3 | 162.4° | 157.2° |
| C1 | C6 | C8 | C5 | 118.5° | 120.0° |
| C6 | C1 | C2 | C3 | 19.3° | 23.1° |
| C1 | C6 | C5 | C4 | 56.1° | 64.0° |
| C1 | C6 | C8 | H9 | 59.3° | 180.0° |
| C1 | C6 | C8 | H10 | 179.3° | 60.0° |
| C1 | C6 | C8 | H11 | 60.7° | 60.0° |
| C1 | C6 | C5 | H12 | 64.8° | 55.5° |
| C1 | C6 | C5 | H13 | 176.9° | 176.6° |
| C6 | C1 | H14 | H15 | 117.0° | 119.1° |
| C1 | C6 | C7 | H16 | 180.0° | 179.9° |
| C1 | C6 | C7 | H17 | 60.0° | 60.0° |
| C1 | C6 | C7 | H18 | 60.0° | 60.0° |
| C1 | C2 | N3 | C3 | 178.3° | 179.7° |
| C1 | C2 | N3 | C12 | 178.1° | 179.3° |
| C2 | C1 | C6 | C8 | 76.5° | 65.1° |
| C2 | C1 | C6 | C5 | 44.7° | 54.9° |
| C1 | C2 | C3 | C4 | 0.5° | 1.1° |
| C1 | C2 | C3 | C9 | 178.8° | 178.9° |
| C2 | C1 | H14 | H15 | 117.0° | 119.2° |
| C2 | N3 | C12 | N2 | 177.3° | 180.0° |
| C2 | N3 | C12 | C10 | 1.1° | 0.0° |
| N3 | C2 | C3 | C4 | 178.7° | 179.2° |
| N3 | C2 | C3 | C9 | 3.1° | 0.8° |
| N3 | C2 | C1 | H14 | 41.5° | 36.7° |
| N3 | C2 | C1 | H15 | 76.6° | 82.5° |
| N3 | C12 | N2 | C10 | 178.5° | 180.0° |
| N3 | C12 | N2 | N1 | 179.7° | 179.6° |
| C12 | N3 | C2 | C3 | 0.3° | 0.4° |
| N3 | C12 | C10 | C11 | 179.9° | 179.9° |
| N3 | C12 | C10 | C9 | 1.5° | 0.1° |
| N3 | C12 | N2 | H21 | 0.3° | 0.1° |
| C8 | C6 | C5 | C4 | 64.2° | 56.0° |
| C6 | C8 | H9 | H10 | 120.0° | 119.9° |
| C6 | C8 | H9 | H11 | 120.0° | 120.0° |
| C6 | C8 | H10 | H11 | 120.0° | 120.0° |
| C8 | C6 | C5 | H12 | 174.9° | 175.5° |
| C8 | C6 | C5 | H13 | 56.6° | 63.4° |
| C8 | C6 | C1 | H14 | 44.4° | 55.4° |
| C8 | C6 | C1 | H15 | 162.5° | 174.5° |
| C8 | C6 | C7 | H16 | 59.1° | 59.9° |
| C8 | C6 | C7 | H17 | 179.0° | 180.0° |
| C8 | C6 | C7 | H18 | 60.9° | 60.0° |
| C6 | C5 | C4 | H12 | 120.8° | 119.4° |
| C6 | C5 | C4 | H13 | 120.8° | 119.5° |
| C6 | C5 | C4 | C3 | 41.2° | 42.5° |
| C6 | C5 | C4 | O1 | 146.3° | 137.5° |
| C5 | C6 | C8 | H9 | 59.2° | 60.0° |
| C5 | C6 | C8 | H10 | 60.8° | 180.0° |
| C5 | C6 | C8 | H11 | 179.2° | 60.0° |
| C6 | C5 | H12 | H13 | 117.4° | 121.1° |
| C5 | C6 | C1 | H14 | 165.7° | 175.3° |
| C5 | C6 | C1 | H15 | 76.3° | 65.5° |
| C5 | C6 | C7 | H16 | 63.3° | 60.0° |
| C5 | C6 | C7 | H17 | 56.7° | 60.0° |
| C5 | C6 | C7 | H18 | 176.7° | 180.0° |
| C12 | N2 | N1 | H21 | 180.0° | 179.7° |
| C12 | N2 | N1 | C11 | 1.6° | 0.5° |
| N2 | C12 | C10 | C11 | 1.3° | 0.2° |
| N2 | C12 | C10 | C9 | 179.9° | 179.8° |
| N1 | N2 | C12 | C10 | 1.8° | 0.4° |
| N2 | N1 | C11 | C10 | 0.8° | 0.4° |
| N2 | N1 | C11 | C13 | 178.2° | 179.9° |
| C2 | C3 | C4 | C5 | 11.2° | 11.7° |
| C2 | C3 | C4 | C9 | 178.3° | 179.9° |
| C2 | C3 | C9 | C10 | 4.9° | 0.6° |
| C2 | C3 | C4 | O1 | 176.4° | 168.3° |
| C2 | C3 | C9 | C14 | 114.3° | 179.4° |
| C3 | C2 | C1 | H14 | 140.2° | 143.6° |
| C3 | C2 | C1 | H15 | 101.7° | 97.3° |
| C12 | C10 | C11 | N1 | 0.3° | 0.1° |
| C12 | C10 | C9 | C3 | 4.1° | 0.2° |
| C12 | C10 | C11 | C9 | 178.4° | 180.0° |
| C12 | C10 | C11 | C13 | 177.6° | 179.8° |
| C12 | C10 | C9 | C14 | 109.9° | 179.9° |
| C10 | C12 | N2 | H21 | 178.2° | 179.9° |
| C5 | C4 | C3 | O1 | 172.4° | 180.0° |
| C5 | C4 | C3 | C9 | 170.6° | 168.3° |
| C4 | C5 | H12 | H13 | 117.4° | 121.0° |
| N1 | C11 | C10 | C13 | 177.8° | 179.7° |
| N1 | C11 | C10 | C9 | 178.7° | 179.9° |
| N1 | C11 | C13 | H1 | 0.0° | 90.4° |
| N1 | C11 | C13 | H2 | 120.0° | 29.6° |
| N1 | C11 | C13 | H3 | 120.0° | 149.7° |
| C11 | N1 | N2 | H21 | 178.4° | 179.8° |
| C4 | C3 | C9 | C10 | 177.0° | 179.3° |
| C4 | C3 | C9 | C14 | 63.8° | 0.6° |
| C3 | C4 | C5 | H12 | 79.6° | 76.9° |
| C3 | C4 | C5 | H13 | 162.1° | 162.0° |
| C3 | C9 | C10 | C11 | 177.7° | 179.8° |
| C3 | C9 | C10 | C14 | 114.0° | 180.0° |
| C9 | C3 | C4 | O1 | 1.8° | 11.6° |
| C3 | C9 | C14 | C15 | 49.2° | 90.0° |
| C3 | C9 | C14 | C19 | 127.2° | 90.0° |
| C11 | C10 | C9 | C14 | 68.3° | 0.1° |
| C10 | C11 | C13 | H1 | 177.2° | 90.0° |
| C10 | C11 | C13 | H2 | 62.8° | 150.0° |
| C10 | C11 | C13 | H3 | 57.1° | 29.9° |
| C9 | C10 | C11 | C13 | 0.9° | 0.2° |
| C10 | C9 | C14 | C15 | 67.9° | 90.0° |
| C10 | C9 | C14 | C19 | 115.8° | 90.0° |
| O1 | C4 | C5 | H12 | 92.8° | 103.0° |
| O1 | C4 | C5 | H13 | 25.5° | 18.1° |
| C11 | C13 | H1 | H2 | 120.0° | 120.0° |
| C11 | C13 | H1 | H3 | 120.0° | 120.0° |
| C11 | C13 | H2 | H3 | 120.0° | 120.1° |
| C9 | C14 | C15 | C19 | 176.7° | 180.0° |
| C9 | C14 | C15 | C16 | 176.3° | 180.0° |
| C9 | C14 | C19 | O2 | 3.8° | 0.0° |
| C9 | C14 | C19 | C18 | 176.8° | 180.0° |
| C9 | C14 | C15 | H5 | 3.7° | 0.0° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C15 | C14 | C19 | O2 | 179.7° | 180.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.1° |
| C14 | C15 | C16 | H4 | 179.2° | 179.7° |
| C16 | C15 | C14 | C19 | 0.3° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 2.6° | 0.0° |
| C15 | C16 | C17 | H20 | 177.5° | 179.7° |
| C14 | C19 | O2 | C18 | 179.4° | 179.9° |
| C14 | C19 | C18 | C17 | 2.1° | 0.1° |
| C14 | C19 | O2 | C20 | 139.2° | 180.0° |
| C19 | C14 | C15 | H5 | 179.7° | 180.0° |
| C14 | C19 | C18 | H19 | 177.9° | 180.0° |
| C16 | C17 | C18 | C19 | 3.2° | 0.1° |
| C16 | C17 | C18 | H20 | 180.0° | 179.7° |
| C17 | C16 | C15 | H5 | 179.2° | 180.0° |
| C16 | C17 | C18 | H19 | 176.8° | 180.0° |
| O2 | C19 | C18 | C17 | 178.5° | 180.0° |
| C19 | O2 | C20 | H6 | 180.0° | 180.0° |
| C19 | O2 | C20 | H7 | 60.0° | 59.9° |
| C19 | O2 | C20 | H8 | 60.0° | 59.9° |
| O2 | C19 | C18 | H19 | 1.5° | 0.1° |
| C19 | C18 | C17 | H19 | 180.0° | 179.9° |
| C18 | C19 | O2 | C20 | 40.2° | 0.0° |
| C19 | C18 | C17 | H20 | 176.8° | 179.7° |
| C18 | C17 | C16 | H4 | 177.4° | 179.7° |
| O2 | C20 | H6 | H7 | 120.0° | 120.1° |
| O2 | C20 | H6 | H8 | 120.0° | 120.0° |
| O2 | C20 | H7 | H8 | 120.0° | 119.9° |
| H1 | C13 | H2 | H3 | 120.0° | 119.9° |
| H4 | C16 | C15 | H5 | 0.8° | 0.3° |
| H4 | C16 | C17 | H20 | 2.6° | 0.0° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.1° |
| H16 | C7 | H17 | H18 | 120.0° | 119.9° |
| H19 | C18 | C17 | H20 | 3.1° | 0.4° |
