224
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.46Å | 1.42Å | |
| C2 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C3 | doub | 1.31Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.52Å | 1.55Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | sing | 1.44Å | 1.45Å | |
| C5 | C8 | sing | 1.52Å | 1.55Å | |
| C5 | O1 | sing | 1.44Å | 1.45Å | |
| O1 | C7 | sing | 1.43Å | 1.42Å | |
| O2 | C6 | sing | 1.43Å | 1.41Å | |
| C6 | C7 | sing | 1.50Å | 1.35Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.10Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C15 | CL | sing | 1.72Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 111.4° | 104.4° |
| N1 | C1 | H1 | 124.3° | 123.0° |
| C1 | N1 | C3 | 106.4° | 108.4° |
| C1 | N1 | C4 | 126.9° | 125.8° |
| C2 | C1 | H1 | 124.3° | 132.6° |
| C1 | C2 | N2 | 106.2° | 111.2° |
| C1 | C2 | H2 | 126.9° | 127.6° |
| C3 | N1 | C4 | 126.7° | 125.8° |
| N1 | C3 | N2 | 106.6° | 111.3° |
| N1 | C3 | H3 | 126.7° | 122.9° |
| N1 | C4 | C5 | 113.6° | 112.0° |
| N1 | C4 | H41 | 108.1° | 108.1° |
| N1 | C4 | H42 | 107.2° | 108.2° |
| N2 | C2 | H2 | 126.9° | 121.2° |
| C2 | N2 | C3 | 109.5° | 104.7° |
| N2 | C3 | H3 | 126.7° | 125.8° |
| C5 | C4 | H41 | 108.1° | 110.4° |
| C5 | C4 | H42 | 107.2° | 110.4° |
| C4 | C5 | O2 | 110.0° | 108.6° |
| C4 | C5 | C8 | 109.0° | 111.3° |
| C4 | C5 | O1 | 108.9° | 109.3° |
| H41 | C4 | H42 | 112.8° | 107.5° |
| O2 | C5 | C8 | 110.9° | 109.3° |
| O2 | C5 | O1 | 105.4° | 109.7° |
| C5 | O2 | C6 | 107.9° | 104.7° |
| C8 | C5 | O1 | 112.4° | 108.6° |
| C5 | C8 | C9 | 112.3° | 111.3° |
| C5 | C8 | H81 | 108.5° | 108.9° |
| C5 | C8 | H82 | 107.9° | 108.9° |
| C5 | O1 | C7 | 107.2° | 104.6° |
| O1 | C7 | C6 | 109.9° | 103.4° |
| O1 | C7 | H71 | 109.4° | 110.8° |
| O1 | C7 | H72 | 109.3° | 108.1° |
| O2 | C6 | C7 | 109.6° | 103.4° |
| O2 | C6 | H61 | 109.4° | 110.8° |
| O2 | C6 | H62 | 109.4° | 108.1° |
| C7 | C6 | H61 | 109.4° | 113.4° |
| C7 | C6 | H62 | 109.4° | 111.6° |
| C6 | C7 | H71 | 109.3° | 113.4° |
| C6 | C7 | H72 | 109.2° | 111.6° |
| H61 | C6 | H62 | 109.6° | 109.3° |
| H71 | C7 | H72 | 109.8° | 109.3° |
| C9 | C8 | H81 | 108.5° | 110.3° |
| C9 | C8 | H82 | 107.9° | 110.3° |
| C8 | C9 | C10 | 148.3° | 111.4° |
| C8 | C9 | H91 | 98.1° | 109.8° |
| C8 | C9 | H92 | 90.6° | 109.8° |
| H81 | C8 | H82 | 111.7° | 107.0° |
| C10 | C9 | H91 | 98.0° | 109.8° |
| C10 | C9 | H92 | 90.6° | 109.8° |
| C9 | C10 | C11 | 120.7° | 119.4° |
| C9 | C10 | C12 | 119.9° | 119.4° |
| H91 | C9 | H92 | 146.9° | 106.1° |
| C11 | C10 | C12 | 119.4° | 121.2° |
| C10 | C11 | C14 | 120.1° | 119.4° |
| C10 | C11 | H11 | 119.9° | 121.1° |
| C10 | C12 | C13 | 120.9° | 119.4° |
| C10 | C12 | H12 | 119.5° | 121.1° |
| C14 | C11 | H11 | 119.9° | 119.5° |
| C11 | C14 | C15 | 119.7° | 120.0° |
| C11 | C14 | H14 | 120.2° | 119.2° |
| C13 | C12 | H12 | 119.5° | 119.5° |
| C12 | C13 | C15 | 119.2° | 120.0° |
| C12 | C13 | H13 | 120.4° | 119.2° |
| C15 | C13 | H13 | 120.4° | 120.8° |
| C13 | C15 | C14 | 120.6° | 120.0° |
| C13 | C15 | CL | 119.5° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.8° |
| C14 | C15 | CL | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C3 | C4 | 179.7° | 179.9° |
| N1 | C1 | C2 | N2 | 0.0° | 0.0° |
| N1 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | N1 | C3 | N2 | 0.2° | 0.1° |
| C1 | N1 | C3 | H3 | 179.8° | 180.0° |
| C1 | N1 | C4 | C5 | 84.5° | 90.1° |
| C1 | N1 | C4 | H41 | 155.5° | 148.0° |
| C1 | N1 | C4 | H42 | 33.7° | 31.9° |
| C2 | C1 | N1 | C3 | 0.1° | 0.1° |
| C2 | C1 | N1 | C4 | 179.6° | 180.0° |
| C1 | C2 | N2 | H2 | 180.0° | 180.0° |
| C1 | C2 | N2 | C3 | 0.1° | 0.0° |
| H1 | C1 | N1 | C3 | 179.9° | 179.9° |
| H1 | C1 | N1 | C4 | 0.4° | 0.2° |
| H1 | C1 | C2 | N2 | 180.0° | 179.9° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| N1 | C3 | N2 | C2 | 0.2° | 0.1° |
| N1 | C3 | N2 | H3 | 180.0° | 179.9° |
| C3 | N1 | C4 | C5 | 95.1° | 90.0° |
| C3 | N1 | C4 | H41 | 24.9° | 31.9° |
| C3 | N1 | C4 | H42 | 146.7° | 148.0° |
| C4 | N1 | C3 | N2 | 179.5° | 180.0° |
| C4 | N1 | C3 | H3 | 0.5° | 0.1° |
| N1 | C4 | C5 | H41 | 120.0° | 120.6° |
| N1 | C4 | C5 | H42 | 118.2° | 120.6° |
| N1 | C4 | H41 | H42 | 118.3° | 116.5° |
| N1 | C4 | C5 | O2 | 58.9° | 59.0° |
| N1 | C4 | C5 | C8 | 179.3° | 179.4° |
| N1 | C4 | C5 | O1 | 56.3° | 60.6° |
| C2 | N2 | C3 | H3 | 179.8° | 180.0° |
| H2 | C2 | N2 | C3 | 179.8° | 180.0° |
| C5 | C4 | H41 | H42 | 118.3° | 120.5° |
| C4 | C5 | O2 | C8 | 120.7° | 121.6° |
| C4 | C5 | O2 | O1 | 117.3° | 119.4° |
| C4 | C5 | C8 | O1 | 120.9° | 120.4° |
| C4 | C5 | O1 | C7 | 117.7° | 106.8° |
| C4 | C5 | O2 | C6 | 117.0° | 131.7° |
| C4 | C5 | C8 | C9 | 178.7° | 59.9° |
| C4 | C5 | C8 | H81 | 61.3° | 61.9° |
| C4 | C5 | C8 | H82 | 59.9° | 178.2° |
| H41 | C4 | C5 | O2 | 61.1° | 179.6° |
| H41 | C4 | C5 | C8 | 60.7° | 60.1° |
| H41 | C4 | C5 | O1 | 176.2° | 60.0° |
| H42 | C4 | C5 | O2 | 177.0° | 61.6° |
| H42 | C4 | C5 | C8 | 61.1° | 58.7° |
| H42 | C4 | C5 | O1 | 61.9° | 178.7° |
| O2 | C5 | C8 | O1 | 117.8° | 119.6° |
| O2 | C5 | O1 | C7 | 0.3° | 12.2° |
| C5 | O2 | C6 | C7 | 0.2° | 30.4° |
| C5 | O2 | C6 | H61 | 119.8° | 152.3° |
| C5 | O2 | C6 | H62 | 120.1° | 87.9° |
| O2 | C5 | C8 | C9 | 60.0° | 60.0° |
| O2 | C5 | C8 | H81 | 60.0° | 178.2° |
| O2 | C5 | C8 | H82 | 178.8° | 61.9° |
| C8 | C5 | O1 | C7 | 121.3° | 131.6° |
| C8 | C5 | O2 | C6 | 122.3° | 106.7° |
| C5 | C8 | C9 | H81 | 120.0° | 121.0° |
| C5 | C8 | C9 | H82 | 118.8° | 121.0° |
| C5 | C8 | H81 | H82 | 118.8° | 117.6° |
| C5 | C8 | C9 | C10 | 39.7° | 179.0° |
| C5 | C8 | C9 | H91 | 80.3° | 57.1° |
| C5 | C8 | C9 | H92 | 131.7° | 59.2° |
| O1 | C5 | O2 | C6 | 0.3° | 12.3° |
| C5 | O1 | C7 | C6 | 0.2° | 30.4° |
| C5 | O1 | C7 | H71 | 119.7° | 152.3° |
| C5 | O1 | C7 | H72 | 120.0° | 88.0° |
| O1 | C5 | C8 | C9 | 57.8° | 179.6° |
| O1 | C5 | C8 | H81 | 177.8° | 58.6° |
| O1 | C5 | C8 | H82 | 61.0° | 57.8° |
| O1 | C7 | C6 | O2 | 0.0° | 38.4° |
| O1 | C7 | C6 | H71 | 120.0° | 120.1° |
| O1 | C7 | C6 | H72 | 119.8° | 116.0° |
| O1 | C7 | C6 | H61 | 120.0° | 158.5° |
| O1 | C7 | C6 | H62 | 119.9° | 77.5° |
| O1 | C7 | H71 | H72 | 119.9° | 119.0° |
| O2 | C6 | C7 | H61 | 120.0° | 120.1° |
| O2 | C6 | C7 | H62 | 120.0° | 115.9° |
| O2 | C6 | H61 | H62 | 120.0° | 119.0° |
| O2 | C6 | C7 | H71 | 120.0° | 158.5° |
| O2 | C6 | C7 | H72 | 119.9° | 77.6° |
| C7 | C6 | H61 | H62 | 120.0° | 125.2° |
| C6 | C7 | H71 | H72 | 119.8° | 125.2° |
| H61 | C6 | C7 | H71 | 0.0° | 81.5° |
| H61 | C6 | C7 | H72 | 120.1° | 42.5° |
| H62 | C6 | C7 | H71 | 120.1° | 42.6° |
| H62 | C6 | C7 | H72 | 0.1° | 166.5° |
| C9 | C8 | H81 | H82 | 118.8° | 120.0° |
| C8 | C9 | C10 | H91 | 120.0° | 121.9° |
| C8 | C9 | C10 | H92 | 92.0° | 121.9° |
| C8 | C9 | H91 | H92 | 103.7° | 118.6° |
| C8 | C9 | C10 | C11 | 110.7° | 90.0° |
| C8 | C9 | C10 | C12 | 68.8° | 90.0° |
| H81 | C8 | C9 | C10 | 159.7° | 60.0° |
| H81 | C8 | C9 | H91 | 39.7° | 178.2° |
| H81 | C8 | C9 | H92 | 108.3° | 61.8° |
| H82 | C8 | C9 | C10 | 79.1° | 57.9° |
| H82 | C8 | C9 | H91 | 160.9° | 63.9° |
| H82 | C8 | C9 | H92 | 13.0° | 179.8° |
| C10 | C9 | H91 | H92 | 103.6° | 118.6° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | C11 | C14 | 179.6° | 180.0° |
| C9 | C10 | C11 | H11 | 0.4° | 0.0° |
| C9 | C10 | C12 | C13 | 179.6° | 180.0° |
| C9 | C10 | C12 | H12 | 0.4° | 0.0° |
| H91 | C9 | C10 | C11 | 9.3° | 31.9° |
| H91 | C9 | C10 | C12 | 171.2° | 148.1° |
| H92 | C9 | C10 | C11 | 157.3° | 148.1° |
| H92 | C9 | C10 | C12 | 23.2° | 31.8° |
| C10 | C11 | C14 | H11 | 180.0° | 179.9° |
| C11 | C10 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C14 | C15 | 0.1° | 0.0° |
| C10 | C11 | C14 | H14 | 179.9° | 180.0° |
| C12 | C10 | C11 | C14 | 0.1° | 0.1° |
| C12 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C10 | C12 | C13 | C15 | 0.0° | 0.0° |
| C10 | C12 | C13 | H13 | 179.9° | 180.0° |
| C11 | C14 | C15 | C13 | 0.0° | 0.0° |
| C11 | C14 | C15 | H14 | 180.0° | 180.0° |
| C11 | C14 | C15 | CL | 179.9° | 179.9° |
| H11 | C11 | C14 | C15 | 179.9° | 180.0° |
| H11 | C11 | C14 | H14 | 0.1° | 0.0° |
| C12 | C13 | C15 | H13 | 180.0° | 180.0° |
| C12 | C13 | C15 | C14 | 0.0° | 0.1° |
| C12 | C13 | C15 | CL | 179.9° | 180.0° |
| H12 | C12 | C13 | C15 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C15 | C14 | CL | 179.9° | 179.9° |
| C13 | C15 | C14 | H14 | 180.0° | 180.0° |
| H13 | C13 | C15 | C14 | 180.0° | 179.9° |
| H13 | C13 | C15 | CL | 0.1° | 0.0° |
| H14 | C14 | C15 | CL | 0.1° | 0.0° |
