IPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C12 | sing | 1.48Å | 1.49Å | |
| C14 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C17 | sing | 1.47Å | 1.52Å | |
| N3 | C16 | sing | 1.35Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C21 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C9 | N | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C20 | N4 | sing | 1.47Å | 1.48Å | |
| N | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C7 | sing | 1.47Å | 1.44Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N4 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 1.01Å | 1.00Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C15 | C14 | 109.8° | 108.1° |
| C15 | N2 | N3 | 106.1° | 108.5° |
| N2 | C15 | H6 | 125.1° | 126.0° |
| C15 | C14 | C12 | 128.5° | 126.2° |
| C15 | C14 | C16 | 104.7° | 107.5° |
| C14 | C15 | H6 | 125.1° | 125.9° |
| N2 | N3 | C17 | 120.6° | 125.9° |
| N2 | N3 | C16 | 112.0° | 108.2° |
| N1 | C13 | C12 | 124.5° | 121.4° |
| C13 | N1 | C9 | 115.9° | 121.9° |
| N1 | C13 | H5 | 117.7° | 119.3° |
| C13 | C12 | C14 | 118.8° | 120.5° |
| C13 | C12 | C11 | 118.1° | 119.1° |
| C12 | C13 | H5 | 117.7° | 119.3° |
| N1 | C9 | N | 126.5° | 132.8° |
| N1 | C9 | C10 | 125.1° | 120.0° |
| C12 | C14 | C16 | 126.8° | 126.2° |
| C14 | C12 | C11 | 123.0° | 120.5° |
| C14 | C16 | N3 | 107.3° | 107.6° |
| C14 | C16 | H7 | 126.3° | 126.2° |
| C17 | N3 | C16 | 127.3° | 125.9° |
| N3 | C17 | C21 | 114.6° | 109.5° |
| N3 | C17 | C18 | 111.8° | 109.5° |
| N3 | C17 | H17 | 105.7° | 109.5° |
| N3 | C16 | H7 | 126.4° | 126.2° |
| C12 | C11 | C10 | 119.3° | 118.0° |
| C12 | C11 | H4 | 120.4° | 121.0° |
| C21 | C17 | C18 | 112.5° | 109.2° |
| C17 | C21 | C20 | 108.7° | 109.3° |
| C17 | C21 | H12 | 109.6° | 109.5° |
| C17 | C21 | H13 | 109.7° | 109.6° |
| C21 | C17 | H17 | 105.6° | 109.6° |
| C17 | C18 | C19 | 108.3° | 109.3° |
| C18 | C17 | H17 | 105.6° | 109.6° |
| C17 | C18 | H20 | 109.8° | 109.5° |
| C17 | C18 | H21 | 109.8° | 109.6° |
| C21 | C20 | N4 | 112.7° | 109.5° |
| C21 | C20 | H10 | 108.6° | 109.4° |
| C21 | C20 | H11 | 108.7° | 109.4° |
| C20 | C21 | H12 | 109.7° | 109.5° |
| C20 | C21 | H13 | 109.6° | 109.5° |
| N | C9 | C10 | 108.4° | 107.3° |
| C9 | N | C8 | 108.9° | 110.7° |
| C9 | N | H16 | 125.6° | 124.6° |
| C9 | C10 | C11 | 116.9° | 119.7° |
| C9 | C10 | C7 | 106.6° | 106.1° |
| C20 | N4 | C19 | 111.5° | 111.2° |
| N4 | C20 | H10 | 108.7° | 109.5° |
| N4 | C20 | H11 | 108.7° | 109.4° |
| C20 | N4 | H18 | 109.0° | 111.0° |
| N | C8 | C7 | 110.1° | 109.8° |
| N | C8 | H3 | 124.9° | 125.2° |
| C8 | N | H16 | 125.5° | 124.7° |
| C11 | C10 | C7 | 136.2° | 134.2° |
| C10 | C11 | H4 | 120.4° | 121.0° |
| C10 | C7 | C8 | 105.9° | 106.3° |
| C10 | C7 | C6 | 127.2° | 126.9° |
| C18 | C19 | N4 | 110.0° | 109.6° |
| C18 | C19 | H8 | 109.3° | 109.5° |
| C18 | C19 | H9 | 109.3° | 109.4° |
| C19 | C18 | H20 | 109.7° | 109.4° |
| C19 | C18 | H21 | 109.8° | 109.5° |
| N4 | C19 | H8 | 109.4° | 109.5° |
| N4 | C19 | H9 | 109.3° | 109.5° |
| C19 | N4 | H18 | 108.9° | 111.0° |
| C8 | C7 | C6 | 126.7° | 126.9° |
| C7 | C8 | H3 | 125.0° | 125.1° |
| C7 | C6 | O | 123.9° | 120.0° |
| C7 | C6 | C5 | 116.6° | 120.0° |
| O | C6 | C5 | 119.5° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.2° |
| C6 | C5 | C | 120.6° | 120.1° |
| C4 | C5 | C | 118.8° | 119.7° |
| C5 | C4 | C3 | 120.8° | 119.9° |
| C5 | C4 | H14 | 119.6° | 120.0° |
| C5 | C | C1 | 120.8° | 119.8° |
| C5 | C | H15 | 119.6° | 120.0° |
| C4 | C3 | C2 | 119.1° | 120.2° |
| C4 | C3 | H2 | 120.5° | 119.9° |
| C3 | C4 | H14 | 119.6° | 120.1° |
| C3 | C2 | C1 | 121.3° | 120.2° |
| C3 | C2 | CL | 119.3° | 119.9° |
| C2 | C3 | H2 | 120.4° | 119.9° |
| C | C1 | C2 | 119.1° | 120.2° |
| C | C1 | H1 | 120.4° | 119.9° |
| C1 | C | H15 | 119.6° | 120.1° |
| C1 | C2 | CL | 119.3° | 119.9° |
| C2 | C1 | H1 | 120.4° | 119.9° |
| H8 | C19 | H9 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C15 | C14 | H6 | 180.0° | 179.9° |
| N2 | C15 | C14 | C12 | 175.8° | 180.0° |
| N2 | C15 | C14 | C16 | 2.0° | 0.2° |
| C15 | N2 | N3 | C17 | 176.0° | 179.9° |
| C15 | N2 | N3 | C16 | 1.3° | 0.1° |
| C14 | C15 | N2 | N3 | 2.0° | 0.1° |
| C15 | C14 | C12 | C13 | 2.9° | 179.7° |
| C15 | C14 | C12 | C16 | 177.4° | 179.7° |
| C15 | C14 | C16 | N3 | 1.1° | 0.3° |
| C15 | C14 | C12 | C11 | 178.9° | 0.3° |
| C15 | C14 | C16 | H7 | 178.9° | 179.7° |
| N2 | N3 | C16 | C14 | 0.0° | 0.2° |
| N2 | N3 | C17 | C16 | 176.9° | 179.7° |
| N2 | N3 | C17 | C21 | 54.6° | 95.3° |
| N2 | N3 | C17 | C18 | 175.8° | 145.1° |
| N3 | N2 | C15 | H6 | 178.0° | 179.9° |
| N2 | N3 | C16 | H7 | 179.9° | 179.8° |
| N2 | N3 | C17 | H17 | 61.4° | 24.9° |
| N1 | C13 | C12 | H5 | 180.0° | 179.9° |
| N1 | C13 | C12 | C14 | 175.4° | 180.0° |
| N1 | C13 | C12 | C11 | 2.9° | 0.0° |
| C13 | N1 | C9 | N | 177.5° | 180.0° |
| C13 | N1 | C9 | C10 | 3.5° | 0.0° |
| C12 | C13 | N1 | C9 | 2.7° | 0.1° |
| C13 | C12 | C14 | C11 | 178.2° | 180.0° |
| C13 | C12 | C14 | C16 | 179.7° | 0.0° |
| C13 | C12 | C11 | C10 | 3.7° | 0.0° |
| C13 | C12 | C11 | H4 | 176.4° | 180.0° |
| N1 | C9 | N | C10 | 179.1° | 180.0° |
| N1 | C9 | N | C8 | 179.9° | 180.0° |
| N1 | C9 | C10 | C11 | 4.4° | 0.0° |
| N1 | C9 | C10 | C7 | 178.7° | 179.8° |
| C9 | N1 | C13 | H5 | 177.3° | 180.0° |
| N1 | C9 | N | H16 | 0.1° | 0.1° |
| C12 | C14 | C16 | N3 | 176.7° | 180.0° |
| C14 | C12 | C11 | C10 | 174.5° | 180.0° |
| C14 | C12 | C11 | H4 | 5.4° | 0.0° |
| C14 | C12 | C13 | H5 | 4.6° | 0.1° |
| C12 | C14 | C15 | H6 | 4.2° | 0.0° |
| C12 | C14 | C16 | H7 | 3.2° | 0.0° |
| C14 | C16 | N3 | C17 | 177.0° | 180.0° |
| C14 | C16 | N3 | H7 | 180.0° | 180.0° |
| C16 | C14 | C12 | C11 | 1.5° | 180.0° |
| C16 | C14 | C15 | H6 | 178.0° | 179.7° |
| N3 | C17 | C21 | C18 | 129.3° | 119.9° |
| N3 | C17 | C21 | H17 | 116.0° | 120.1° |
| N3 | C17 | C18 | H17 | 114.5° | 120.1° |
| N3 | C17 | C21 | C20 | 176.9° | 177.6° |
| N3 | C17 | C18 | C19 | 171.9° | 177.5° |
| C17 | N3 | C16 | H7 | 3.0° | 0.0° |
| N3 | C17 | C21 | H12 | 63.2° | 62.6° |
| N3 | C17 | C21 | H13 | 57.1° | 57.5° |
| N3 | C17 | C18 | H20 | 52.1° | 57.6° |
| N3 | C17 | C18 | H21 | 68.3° | 62.5° |
| C16 | N3 | C17 | C21 | 128.6° | 85.0° |
| C16 | N3 | C17 | C18 | 1.0° | 34.7° |
| C16 | N3 | C17 | H17 | 115.5° | 154.8° |
| C12 | C11 | C10 | C9 | 4.3° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C7 | 176.3° | 179.8° |
| C11 | C12 | C13 | H5 | 177.1° | 180.0° |
| C21 | C17 | C18 | H17 | 114.8° | 120.0° |
| C17 | C21 | C20 | H12 | 119.9° | 119.9° |
| C17 | C21 | C20 | H13 | 119.9° | 120.0° |
| C17 | C21 | C20 | N4 | 53.2° | 59.2° |
| C21 | C17 | C18 | C19 | 57.4° | 57.6° |
| C17 | C21 | C20 | H10 | 173.7° | 179.2° |
| C17 | C21 | C20 | H11 | 67.3° | 60.8° |
| C17 | C21 | H12 | H13 | 120.3° | 120.1° |
| C21 | C17 | C18 | H20 | 177.2° | 62.3° |
| C21 | C17 | C18 | H21 | 62.4° | 177.6° |
| C18 | C17 | C21 | C20 | 53.8° | 57.7° |
| C17 | C18 | C19 | H20 | 119.8° | 119.9° |
| C17 | C18 | C19 | H21 | 119.8° | 120.0° |
| C17 | C18 | C19 | N4 | 59.2° | 59.1° |
| C17 | C18 | C19 | H8 | 60.9° | 179.2° |
| C17 | C18 | C19 | H9 | 179.3° | 60.9° |
| C18 | C17 | C21 | H12 | 66.1° | 177.6° |
| C18 | C17 | C21 | H13 | 173.7° | 62.3° |
| C17 | C18 | H20 | H21 | 120.6° | 120.2° |
| C21 | C20 | N4 | H10 | 120.5° | 120.0° |
| C21 | C20 | N4 | H11 | 120.5° | 119.9° |
| C21 | C20 | N4 | C19 | 57.9° | 61.7° |
| C21 | C20 | H10 | H11 | 118.5° | 120.0° |
| C20 | C21 | H12 | H13 | 120.3° | 120.1° |
| C20 | C21 | C17 | H17 | 60.9° | 62.3° |
| C21 | C20 | N4 | H18 | 62.4° | 62.4° |
| C9 | N | C8 | H16 | 180.0° | 179.9° |
| N | C9 | C10 | C11 | 176.4° | 180.0° |
| N | C9 | C10 | C7 | 2.2° | 0.2° |
| C9 | N | C8 | C7 | 1.0° | 0.2° |
| C9 | N | C8 | H3 | 179.0° | 179.8° |
| C10 | C9 | N | C8 | 0.8° | 0.0° |
| C9 | C10 | C11 | C7 | 172.0° | 179.8° |
| C9 | C10 | C7 | C8 | 2.7° | 0.3° |
| C9 | C10 | C7 | C6 | 178.0° | 180.0° |
| C9 | C10 | C11 | H4 | 175.7° | 180.0° |
| C10 | C9 | N | H16 | 179.2° | 179.9° |
| C20 | N4 | C19 | C18 | 60.4° | 61.7° |
| C20 | N4 | C19 | H18 | 120.3° | 124.1° |
| C20 | N4 | C19 | H8 | 59.6° | 178.2° |
| C20 | N4 | C19 | H9 | 179.5° | 58.3° |
| N4 | C20 | H10 | H11 | 118.6° | 120.0° |
| N4 | C20 | C21 | H12 | 66.7° | 179.1° |
| N4 | C20 | C21 | H13 | 173.1° | 60.9° |
| N | C8 | C7 | C10 | 2.3° | 0.3° |
| N | C8 | C7 | H3 | 180.0° | 179.9° |
| N | C8 | C7 | C6 | 177.7° | 180.0° |
| C11 | C10 | C7 | C8 | 175.3° | 179.9° |
| C11 | C10 | C7 | C6 | 9.4° | 0.2° |
| C10 | C7 | C8 | C6 | 175.4° | 179.7° |
| C10 | C7 | C6 | O | 4.0° | 6.4° |
| C10 | C7 | C6 | C5 | 176.5° | 173.7° |
| C10 | C7 | C8 | H3 | 177.7° | 179.7° |
| C7 | C10 | C11 | H4 | 3.7° | 0.2° |
| C18 | C19 | N4 | H8 | 120.1° | 120.1° |
| C18 | C19 | N4 | H9 | 120.1° | 120.0° |
| C18 | C19 | H8 | H9 | 119.7° | 119.9° |
| C19 | C18 | C17 | H17 | 57.4° | 62.4° |
| C18 | C19 | N4 | H18 | 59.9° | 62.4° |
| C19 | C18 | H20 | H21 | 120.5° | 120.1° |
| N4 | C19 | H8 | H9 | 119.8° | 120.0° |
| C19 | N4 | C20 | H10 | 178.4° | 178.3° |
| C19 | N4 | C20 | H11 | 62.6° | 58.2° |
| N4 | C19 | C18 | H20 | 179.1° | 60.8° |
| N4 | C19 | C18 | H21 | 60.6° | 179.1° |
| C8 | C7 | C6 | O | 178.4° | 173.3° |
| C8 | C7 | C6 | C5 | 2.1° | 6.6° |
| C7 | C8 | N | H16 | 179.0° | 179.9° |
| C7 | C6 | O | C5 | 179.6° | 179.9° |
| C7 | C6 | C5 | C4 | 105.8° | 148.2° |
| C7 | C6 | C5 | C | 77.3° | 32.1° |
| C6 | C7 | C8 | H3 | 2.3° | 0.0° |
| O | C6 | C5 | C4 | 74.6° | 31.7° |
| O | C6 | C5 | C | 102.2° | 148.0° |
| C6 | C5 | C4 | C | 176.9° | 179.7° |
| C6 | C5 | C4 | C3 | 178.4° | 179.9° |
| C6 | C5 | C | C1 | 178.5° | 179.7° |
| C6 | C5 | C4 | H14 | 1.6° | 0.1° |
| C6 | C5 | C | H15 | 1.5° | 0.3° |
| C5 | C4 | C3 | H14 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.8° | 0.1° |
| C4 | C5 | C | C1 | 1.7° | 0.6° |
| C5 | C4 | C3 | H2 | 178.3° | 180.0° |
| C4 | C5 | C | H15 | 178.4° | 180.0° |
| C | C5 | C4 | C3 | 1.5° | 0.4° |
| C5 | C | C1 | H15 | 180.0° | 179.4° |
| C5 | C | C1 | C2 | 2.0° | 0.6° |
| C5 | C | C1 | H1 | 178.0° | 179.7° |
| C | C5 | C4 | H14 | 178.5° | 179.8° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 2.1° | 0.1° |
| C4 | C3 | C2 | CL | 179.0° | 180.0° |
| C3 | C2 | C1 | C | 2.3° | 0.3° |
| C3 | C2 | C1 | CL | 178.9° | 180.0° |
| C3 | C2 | C1 | H1 | 177.7° | 180.0° |
| C2 | C3 | C4 | H14 | 178.2° | 179.9° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | CL | 178.9° | 179.7° |
| C1 | C2 | C3 | H2 | 177.9° | 180.0° |
| C2 | C1 | C | H15 | 178.0° | 180.0° |
| CL | C2 | C1 | H1 | 1.2° | 0.0° |
| CL | C2 | C3 | H2 | 1.0° | 0.0° |
| H1 | C1 | C | H15 | 2.0° | 0.3° |
| H2 | C3 | C4 | H14 | 1.7° | 0.1° |
| H3 | C8 | N | H16 | 1.0° | 0.1° |
| H8 | C19 | N4 | H18 | 179.9° | 57.7° |
| H8 | C19 | C18 | H20 | 59.0° | 59.3° |
| H8 | C19 | C18 | H21 | 179.3° | 60.7° |
| H9 | C19 | N4 | H18 | 60.2° | 177.6° |
| H9 | C19 | C18 | H20 | 60.9° | 179.2° |
| H9 | C19 | C18 | H21 | 59.5° | 59.1° |
| H10 | C20 | C21 | H12 | 53.8° | 60.9° |
| H10 | C20 | C21 | H13 | 66.4° | 59.2° |
| H10 | C20 | N4 | H18 | 58.1° | 57.7° |
| H11 | C20 | C21 | H12 | 172.8° | 59.1° |
| H11 | C20 | C21 | H13 | 52.6° | 179.2° |
| H11 | C20 | N4 | H18 | 177.2° | 177.7° |
| H12 | C21 | C17 | H17 | 179.1° | 57.6° |
| H13 | C21 | C17 | H17 | 58.9° | 177.7° |
| H17 | C17 | C18 | H20 | 62.4° | 177.7° |
| H17 | C17 | C18 | H21 | 177.2° | 57.6° |
