A1LVL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C9 | doub | 1.22Å | 1.23Å | |
| N3 | C11 | doub | 1.30Å | 1.31Å | Aromatic |
| N3 | C8 | sing | 1.35Å | 1.38Å | Aromatic |
| C14 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C15 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.46Å | |
| C9 | N1 | sing | 1.35Å | 1.41Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| C16 | C19 | sing | 1.53Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C2 | sing | 1.38Å | 1.45Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| N2 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | C17 | sing | 1.46Å | 1.44Å | |
| C7 | C1 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | doub | 1.41Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.72Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C9 | C8 | 121.6° | 119.7° |
| O | C9 | N1 | 123.7° | 119.7° |
| C11 | N3 | C8 | 105.0° | 109.3° |
| N3 | C11 | N2 | 111.8° | 109.7° |
| N3 | C11 | H4 | 124.1° | 125.1° |
| N3 | C8 | C9 | 126.1° | 133.9° |
| N3 | C8 | C7 | 111.2° | 107.0° |
| N4 | C14 | C13 | 123.9° | 120.9° |
| C14 | N4 | C15 | 118.7° | 121.8° |
| N4 | C14 | H7 | 118.0° | 119.5° |
| C14 | C13 | C12 | 118.0° | 119.3° |
| C14 | C13 | H6 | 121.0° | 120.4° |
| C13 | C14 | H7 | 118.1° | 119.6° |
| N4 | C15 | C16 | 116.8° | 119.7° |
| N4 | C15 | C10 | 120.6° | 120.6° |
| C8 | C9 | N1 | 114.7° | 120.6° |
| C9 | C8 | C7 | 122.7° | 119.0° |
| C9 | N1 | C10 | 117.5° | 119.0° |
| C9 | N1 | C2 | 123.8° | 121.9° |
| C13 | C12 | C10 | 119.7° | 118.4° |
| C13 | C12 | H5 | 120.1° | 120.8° |
| C12 | C13 | H6 | 121.0° | 120.4° |
| C16 | C15 | C10 | 122.5° | 119.7° |
| C15 | C16 | C19 | 119.9° | 117.5° |
| C15 | C16 | C18 | 120.6° | 117.5° |
| C15 | C16 | H8 | 115.2° | 115.5° |
| C15 | C10 | C12 | 119.0° | 119.0° |
| C15 | C10 | N1 | 121.8° | 120.4° |
| C11 | N2 | C7 | 107.7° | 107.4° |
| C11 | N2 | C17 | 123.0° | 126.3° |
| N2 | C11 | H4 | 124.1° | 125.2° |
| C19 | C16 | C18 | 59.3° | 60.0° |
| C16 | C19 | C18 | 60.3° | 60.0° |
| C19 | C16 | H8 | 115.3° | 117.5° |
| C16 | C19 | H14 | 120.0° | 117.5° |
| C16 | C19 | H15 | 119.9° | 117.5° |
| C16 | C18 | C19 | 60.4° | 60.0° |
| C18 | C16 | H8 | 115.2° | 117.5° |
| C16 | C18 | H12 | 119.9° | 117.5° |
| C16 | C18 | H13 | 119.9° | 117.5° |
| C8 | C7 | N2 | 104.3° | 106.6° |
| C8 | C7 | C1 | 122.2° | 118.8° |
| C12 | C10 | N1 | 119.2° | 120.5° |
| C10 | C12 | H5 | 120.1° | 120.8° |
| C10 | N1 | C2 | 118.7° | 119.0° |
| N1 | C2 | C1 | 119.9° | 120.5° |
| N1 | C2 | C3 | 121.7° | 120.2° |
| C19 | C18 | H12 | 119.9° | 117.5° |
| C19 | C18 | H13 | 120.0° | 117.5° |
| C18 | C19 | H14 | 120.0° | 117.5° |
| C18 | C19 | H15 | 119.9° | 117.5° |
| C7 | N2 | C17 | 129.4° | 126.3° |
| N2 | C7 | C1 | 133.5° | 134.7° |
| N2 | C17 | H9 | 109.5° | 109.5° |
| N2 | C17 | H10 | 109.4° | 109.5° |
| N2 | C17 | H11 | 109.5° | 109.4° |
| C7 | C1 | C2 | 116.6° | 119.2° |
| C7 | C1 | C6 | 123.8° | 120.9° |
| C1 | C2 | C3 | 118.4° | 119.3° |
| C2 | C1 | C6 | 119.6° | 119.9° |
| C2 | C3 | C4 | 120.9° | 120.1° |
| C2 | C3 | H1 | 119.5° | 119.9° |
| C1 | C6 | C5 | 120.8° | 119.8° |
| C1 | C6 | H3 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.5° | 120.6° |
| C3 | C4 | CL | 119.9° | 119.7° |
| C4 | C3 | H1 | 119.5° | 120.0° |
| C6 | C5 | C4 | 119.7° | 120.3° |
| C6 | C5 | H2 | 120.2° | 119.8° |
| C5 | C6 | H3 | 119.6° | 120.1° |
| C5 | C4 | CL | 119.6° | 119.7° |
| C4 | C5 | H2 | 120.1° | 119.9° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.4° | 115.6° |
| H14 | C19 | H15 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C9 | C8 | N3 | 2.0° | 0.1° |
| O | C9 | C8 | N1 | 178.3° | 179.7° |
| O | C9 | C8 | C7 | 177.2° | 180.0° |
| O | C9 | N1 | C10 | 1.2° | 0.1° |
| O | C9 | N1 | C2 | 178.8° | 180.0° |
| C11 | N3 | C8 | C9 | 179.4° | 180.0° |
| N3 | C11 | N2 | H4 | 180.0° | 180.0° |
| C11 | N3 | C8 | C7 | 0.1° | 0.0° |
| N3 | C11 | N2 | C7 | 0.1° | 0.0° |
| N3 | C11 | N2 | C17 | 179.9° | 180.0° |
| N3 | C8 | C9 | C7 | 179.2° | 180.0° |
| N3 | C8 | C9 | N1 | 179.7° | 179.7° |
| C8 | N3 | C11 | N2 | 0.0° | 0.0° |
| N3 | C8 | C7 | N2 | 0.2° | 0.0° |
| N3 | C8 | C7 | C1 | 179.3° | 179.9° |
| C8 | N3 | C11 | H4 | 180.0° | 179.9° |
| N4 | C14 | C13 | H7 | 180.0° | 179.6° |
| N4 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | N4 | C15 | C16 | 179.8° | 180.0° |
| C14 | N4 | C15 | C10 | 1.1° | 0.6° |
| N4 | C14 | C13 | H6 | 179.9° | 180.0° |
| C13 | C14 | N4 | C15 | 0.4° | 0.3° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C10 | 0.1° | 0.0° |
| C14 | C13 | C12 | H5 | 179.9° | 179.9° |
| N4 | C15 | C16 | C10 | 178.7° | 179.5° |
| N4 | C15 | C16 | C19 | 43.5° | 60.0° |
| N4 | C15 | C16 | C18 | 113.3° | 8.6° |
| N4 | C15 | C10 | C12 | 1.3° | 0.5° |
| N4 | C15 | C10 | N1 | 179.3° | 179.7° |
| C15 | N4 | C14 | H7 | 179.6° | 180.0° |
| N4 | C15 | C16 | H8 | 101.1° | 154.3° |
| C8 | C9 | N1 | C10 | 177.1° | 179.6° |
| C8 | C9 | N1 | C2 | 0.6° | 0.3° |
| C9 | C8 | C7 | N2 | 179.5° | 180.0° |
| C9 | C8 | C7 | C1 | 1.4° | 0.0° |
| C9 | N1 | C10 | C15 | 67.1° | 90.3° |
| N1 | C9 | C8 | C7 | 1.1° | 0.3° |
| C9 | N1 | C10 | C12 | 110.9° | 90.0° |
| C9 | N1 | C10 | C2 | 177.8° | 180.0° |
| C9 | N1 | C2 | C1 | 1.9° | 0.0° |
| C9 | N1 | C2 | C3 | 175.8° | 180.0° |
| C13 | C12 | C10 | C15 | 0.8° | 0.3° |
| C13 | C12 | C10 | H5 | 180.0° | 179.9° |
| C13 | C12 | C10 | N1 | 178.8° | 180.0° |
| C12 | C13 | C14 | H7 | 179.9° | 179.7° |
| C15 | C16 | C19 | C18 | 109.9° | 107.5° |
| C15 | C16 | C19 | H8 | 144.5° | 145.0° |
| C15 | C16 | C18 | H8 | 145.6° | 145.0° |
| C16 | C15 | C10 | C12 | 179.9° | 180.0° |
| C16 | C15 | C10 | N1 | 2.1° | 0.3° |
| C15 | C16 | C18 | H12 | 0.7° | 0.0° |
| C15 | C16 | C18 | H13 | 141.6° | 145.0° |
| C15 | C16 | C19 | H14 | 140.5° | 145.0° |
| C15 | C16 | C19 | H15 | 0.4° | 0.0° |
| C10 | C15 | C16 | C19 | 135.2° | 119.5° |
| C10 | C15 | C16 | C18 | 65.3° | 171.9° |
| C15 | C10 | C12 | N1 | 178.1° | 179.7° |
| C15 | C10 | N1 | C2 | 115.1° | 89.7° |
| C15 | C10 | C12 | H5 | 179.2° | 179.8° |
| C10 | C15 | C16 | H8 | 80.3° | 26.2° |
| C11 | N2 | C7 | C8 | 0.2° | 0.0° |
| C11 | N2 | C7 | C17 | 179.9° | 180.0° |
| C11 | N2 | C7 | C1 | 179.1° | 180.0° |
| C11 | N2 | C17 | H9 | 180.0° | 96.1° |
| C11 | N2 | C17 | H10 | 60.0° | 23.9° |
| C11 | N2 | C17 | H11 | 60.0° | 143.9° |
| C19 | C16 | C18 | H8 | 105.6° | 107.5° |
| C16 | C19 | C18 | H14 | 109.6° | 107.5° |
| C16 | C19 | C18 | H15 | 109.5° | 107.5° |
| C19 | C16 | C18 | H12 | 109.6° | 107.5° |
| C19 | C16 | C18 | H13 | 109.6° | 107.5° |
| C16 | C19 | H14 | H15 | 144.5° | 145.7° |
| C16 | C18 | H12 | H13 | 144.5° | 145.7° |
| C8 | C7 | N2 | C1 | 178.9° | 180.0° |
| C8 | C7 | N2 | C17 | 179.9° | 180.0° |
| C8 | C7 | C1 | C2 | 0.0° | 0.3° |
| C8 | C7 | C1 | C6 | 178.8° | 180.0° |
| C12 | C10 | N1 | C2 | 66.9° | 90.0° |
| C10 | C12 | C13 | H6 | 179.9° | 180.0° |
| C10 | N1 | C2 | C1 | 175.7° | 179.9° |
| C10 | N1 | C2 | C3 | 6.6° | 0.1° |
| N1 | C10 | C12 | H5 | 1.1° | 0.1° |
| N1 | C2 | C1 | C7 | 1.6° | 0.3° |
| N1 | C2 | C1 | C3 | 177.8° | 180.0° |
| N1 | C2 | C1 | C6 | 179.6° | 180.0° |
| N1 | C2 | C3 | C4 | 179.8° | 180.0° |
| N1 | C2 | C3 | H1 | 0.2° | 0.0° |
| C19 | C18 | H12 | H13 | 144.5° | 145.7° |
| C18 | C19 | H14 | H15 | 144.6° | 145.7° |
| N2 | C7 | C1 | C2 | 178.8° | 179.7° |
| N2 | C7 | C1 | C6 | 0.0° | 0.0° |
| C7 | N2 | C11 | H4 | 179.9° | 180.0° |
| C7 | N2 | C17 | H9 | 0.1° | 83.9° |
| C7 | N2 | C17 | H10 | 119.9° | 156.1° |
| C7 | N2 | C17 | H11 | 120.1° | 36.0° |
| C17 | N2 | C7 | C1 | 1.0° | 0.0° |
| C17 | N2 | C11 | H4 | 0.1° | 0.0° |
| N2 | C17 | H9 | H10 | 120.0° | 120.0° |
| N2 | C17 | H9 | H11 | 120.0° | 120.0° |
| N2 | C17 | H10 | H11 | 120.0° | 120.0° |
| C7 | C1 | C2 | C6 | 178.9° | 179.7° |
| C7 | C1 | C2 | C3 | 176.3° | 179.8° |
| C7 | C1 | C6 | C5 | 177.7° | 179.8° |
| C7 | C1 | C6 | H3 | 2.3° | 0.3° |
| C1 | C2 | C3 | C4 | 2.4° | 0.0° |
| C2 | C1 | C6 | C5 | 1.1° | 0.1° |
| C1 | C2 | C3 | H1 | 177.6° | 180.0° |
| C2 | C1 | C6 | H3 | 178.9° | 180.0° |
| C3 | C2 | C1 | C6 | 2.6° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | CL | 179.5° | 179.9° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.7° | 0.1° |
| C1 | C6 | C5 | H2 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C3 | C4 | C5 | CL | 179.8° | 179.9° |
| C3 | C4 | C5 | H2 | 179.1° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | CL | 178.9° | 180.0° |
| C5 | C4 | C3 | H1 | 179.4° | 180.0° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| CL | C4 | C3 | H1 | 0.5° | 0.0° |
| CL | C4 | C5 | H2 | 1.1° | 0.1° |
| H2 | C5 | C6 | H3 | 0.7° | 0.1° |
| H5 | C12 | C13 | H6 | 0.1° | 0.1° |
| H6 | C13 | C14 | H7 | 0.1° | 0.3° |
| H8 | C16 | C18 | H12 | 144.9° | 145.0° |
| H8 | C16 | C18 | H13 | 4.0° | 0.0° |
| H8 | C16 | C19 | H14 | 4.0° | 0.0° |
| H8 | C16 | C19 | H15 | 144.9° | 145.0° |
| H9 | C17 | H10 | H11 | 120.0° | 120.0° |
| H12 | C18 | C19 | H14 | 140.8° | 145.0° |
| H12 | C18 | C19 | H15 | 0.0° | 0.0° |
| H13 | C18 | C19 | H14 | 0.0° | 0.0° |
| H13 | C18 | C19 | H15 | 140.9° | 145.0° |
