3X0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | N2 | doub | 1.31Å | 1.30Å | Aromatic |
| C15 | N1 | sing | 1.35Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.40Å | Aromatic |
| N1 | C10 | sing | 1.40Å | 1.40Å | |
| N1 | C16 | sing | 1.37Å | 1.30Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| N3 | C16 | doub | 1.30Å | 1.32Å | Aromatic |
| C16 | C1 | sing | 1.50Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.54Å | 1.55Å | |
| C9 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N | sing | 1.39Å | 1.44Å | |
| N | C2 | sing | 1.47Å | 1.43Å | |
| N | C3 | sing | 1.40Å | 1.42Å | |
| C8 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.76Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | N2 | 126.4° | 126.6° |
| C17 | C15 | N1 | 127.9° | 126.5° |
| C15 | C17 | H15 | 109.5° | 109.5° |
| C15 | C17 | H16 | 109.5° | 109.5° |
| C15 | C17 | H17 | 109.5° | 109.4° |
| C12 | C11 | C10 | 126.4° | 119.7° |
| C11 | C12 | C13 | 116.9° | 120.2° |
| C11 | C12 | H10 | 121.5° | 119.9° |
| C12 | C11 | H11 | 116.8° | 120.2° |
| C11 | C10 | N1 | 126.2° | 122.4° |
| C11 | C10 | C9 | 114.1° | 120.2° |
| C10 | C11 | H11 | 116.9° | 120.2° |
| C12 | C13 | C14 | 120.4° | 120.4° |
| C12 | C13 | H9 | 119.8° | 119.8° |
| C13 | C12 | H10 | 121.5° | 119.9° |
| N2 | C15 | N1 | 105.7° | 106.9° |
| C15 | N2 | N3 | 108.6° | 109.9° |
| C15 | N1 | C10 | 126.9° | 130.8° |
| C15 | N1 | C16 | 110.0° | 106.4° |
| N2 | N3 | C16 | 106.9° | 109.8° |
| C10 | N1 | C16 | 123.1° | 122.8° |
| N1 | C10 | C9 | 119.6° | 117.3° |
| N1 | C16 | N3 | 108.7° | 107.0° |
| N1 | C16 | C1 | 126.3° | 123.9° |
| C10 | C9 | C14 | 118.3° | 119.6° |
| C10 | C9 | N | 122.4° | 118.6° |
| C13 | C14 | C9 | 123.9° | 119.8° |
| C13 | C14 | H8 | 118.1° | 120.0° |
| C14 | C13 | H9 | 119.8° | 119.8° |
| N3 | C16 | C1 | 124.6° | 129.1° |
| C16 | C1 | C | 114.1° | 109.4° |
| C16 | C1 | C2 | 108.1° | 109.7° |
| C16 | C1 | H1 | 109.3° | 109.4° |
| C | C1 | C2 | 107.1° | 109.4° |
| C | C1 | H1 | 109.4° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C2 | N | 113.4° | 109.0° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.6° |
| C1 | C2 | H3 | 108.5° | 109.5° |
| C14 | C9 | N | 119.3° | 121.7° |
| C9 | C14 | H8 | 118.0° | 120.2° |
| C9 | N | C2 | 122.8° | 122.2° |
| C9 | N | C3 | 118.6° | 118.9° |
| C2 | N | C3 | 116.6° | 118.9° |
| N | C2 | H2 | 108.5° | 109.5° |
| N | C2 | H3 | 108.5° | 109.6° |
| N | C3 | C8 | 119.0° | 120.0° |
| N | C3 | C4 | 120.0° | 120.1° |
| C3 | C8 | C7 | 119.3° | 119.9° |
| C8 | C3 | C4 | 121.0° | 119.9° |
| C3 | C8 | H7 | 120.4° | 120.0° |
| C8 | C7 | C6 | 118.1° | 120.0° |
| C8 | C7 | H6 | 120.9° | 120.0° |
| C7 | C8 | H7 | 120.3° | 120.1° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C7 | C6 | C5 | 123.7° | 120.2° |
| C7 | C6 | CL | 118.9° | 119.9° |
| C6 | C7 | H6 | 121.0° | 120.0° |
| C4 | C5 | C6 | 117.2° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | H5 | 121.3° | 119.9° |
| C5 | C6 | CL | 117.3° | 119.9° |
| C6 | C5 | H5 | 121.4° | 120.0° |
| H2 | C2 | H3 | 109.5° | 109.6° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.4° |
| H15 | C17 | H16 | 109.4° | 109.5° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | N2 | N1 | 180.0° | 180.0° |
| C17 | C15 | N2 | N3 | 179.2° | 179.8° |
| C17 | C15 | N1 | C10 | 1.0° | 0.6° |
| C17 | C15 | N1 | C16 | 178.4° | 179.7° |
| C15 | C17 | H15 | H16 | 120.0° | 120.0° |
| C15 | C17 | H15 | H17 | 120.0° | 120.0° |
| C15 | C17 | H16 | H17 | 120.0° | 119.9° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | N1 | 176.9° | 178.7° |
| C12 | C11 | C10 | C9 | 0.5° | 1.0° |
| C11 | C12 | C13 | C14 | 2.1° | 0.6° |
| C11 | C12 | C13 | H9 | 177.9° | 179.4° |
| C10 | C11 | C12 | C13 | 1.9° | 0.2° |
| C11 | C10 | N1 | C15 | 43.3° | 45.9° |
| C11 | C10 | N1 | C9 | 176.1° | 179.7° |
| C11 | C10 | N1 | C16 | 137.4° | 134.3° |
| C11 | C10 | C9 | C14 | 0.6° | 1.6° |
| C11 | C10 | C9 | N | 177.4° | 176.5° |
| C10 | C11 | C12 | H10 | 178.0° | 179.9° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 1.1° | 0.0° |
| C12 | C13 | C14 | H8 | 179.0° | 180.0° |
| C13 | C12 | C11 | H11 | 178.0° | 180.0° |
| N2 | C15 | N1 | C10 | 179.0° | 179.4° |
| N2 | C15 | N1 | C16 | 1.6° | 0.3° |
| C15 | N2 | N3 | C16 | 0.2° | 0.1° |
| N2 | C15 | C17 | H15 | 0.0° | 90.0° |
| N2 | C15 | C17 | H16 | 120.0° | 150.0° |
| N2 | C15 | C17 | H17 | 120.0° | 30.1° |
| N1 | C15 | N2 | N3 | 0.8° | 0.2° |
| C15 | N1 | C10 | C16 | 179.3° | 179.7° |
| C15 | N1 | C10 | C9 | 140.5° | 134.4° |
| C15 | N1 | C16 | N3 | 1.8° | 0.4° |
| C15 | N1 | C16 | C1 | 174.9° | 179.3° |
| N1 | C15 | C17 | H15 | 179.9° | 90.0° |
| N1 | C15 | C17 | H16 | 60.0° | 30.0° |
| N1 | C15 | C17 | H17 | 60.0° | 149.9° |
| N2 | N3 | C16 | N1 | 1.3° | 0.3° |
| N2 | N3 | C16 | C1 | 174.5° | 179.4° |
| C10 | N1 | C16 | N3 | 178.8° | 179.4° |
| C10 | N1 | C16 | C1 | 5.7° | 0.9° |
| N1 | C10 | C9 | C14 | 175.9° | 178.1° |
| N1 | C10 | C9 | N | 6.0° | 3.8° |
| N1 | C10 | C11 | H11 | 3.1° | 1.4° |
| C16 | N1 | C10 | C9 | 38.8° | 45.3° |
| N1 | C16 | N3 | C1 | 173.3° | 179.7° |
| N1 | C16 | C1 | C | 168.2° | 50.0° |
| N1 | C16 | C1 | C2 | 72.9° | 70.1° |
| N1 | C16 | C1 | H1 | 45.3° | 169.9° |
| C10 | C9 | C14 | C13 | 0.4° | 1.1° |
| C10 | C9 | C14 | N | 178.1° | 178.0° |
| C10 | C9 | N | C2 | 63.4° | 77.3° |
| C10 | C9 | N | C3 | 133.2° | 102.7° |
| C10 | C9 | C14 | H8 | 179.6° | 178.9° |
| C9 | C10 | C11 | H11 | 179.4° | 178.9° |
| C13 | C14 | C9 | H8 | 180.0° | 180.0° |
| C13 | C14 | C9 | N | 177.7° | 176.9° |
| C14 | C13 | C12 | H10 | 177.8° | 179.4° |
| N3 | C16 | C1 | C | 3.9° | 129.7° |
| N3 | C16 | C1 | C2 | 115.1° | 110.3° |
| N3 | C16 | C1 | H1 | 126.8° | 9.8° |
| C16 | C1 | C | C2 | 119.6° | 120.2° |
| C16 | C1 | C | H1 | 122.8° | 119.9° |
| C16 | C1 | C2 | H1 | 118.5° | 120.1° |
| C16 | C1 | C2 | N | 49.5° | 41.9° |
| C16 | C1 | C2 | H2 | 71.0° | 161.8° |
| C16 | C1 | C2 | H3 | 170.1° | 78.0° |
| C16 | C1 | C | H12 | 180.0° | 60.2° |
| C16 | C1 | C | H13 | 60.0° | 59.9° |
| C16 | C1 | C | H14 | 60.0° | 179.8° |
| C | C1 | C2 | H1 | 118.1° | 119.9° |
| C | C1 | C2 | N | 172.9° | 78.1° |
| C | C1 | C2 | H2 | 52.3° | 41.7° |
| C | C1 | C2 | H3 | 66.5° | 162.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | N | C9 | 25.7° | 43.2° |
| C1 | C2 | N | H2 | 120.6° | 119.9° |
| C1 | C2 | N | H3 | 120.6° | 119.9° |
| C1 | C2 | N | C3 | 170.6° | 136.7° |
| C1 | C2 | H2 | H3 | 118.2° | 120.2° |
| C2 | C1 | C | H12 | 60.4° | 60.0° |
| C2 | C1 | C | H13 | 59.6° | 180.0° |
| C2 | C1 | C | H14 | 179.5° | 60.0° |
| C14 | C9 | N | C2 | 118.5° | 104.7° |
| C14 | C9 | N | C3 | 44.9° | 75.4° |
| C9 | C14 | C13 | H9 | 179.0° | 180.0° |
| C9 | N | C2 | C3 | 163.7° | 179.9° |
| C9 | N | C3 | C8 | 23.9° | 173.9° |
| C9 | N | C3 | C4 | 158.2° | 5.8° |
| C9 | N | C2 | H2 | 146.3° | 76.7° |
| C9 | N | C2 | H3 | 94.9° | 163.0° |
| N | C9 | C14 | H8 | 2.3° | 3.1° |
| C2 | N | C3 | C8 | 171.7° | 6.1° |
| C2 | N | C3 | C4 | 6.2° | 174.1° |
| N | C2 | C1 | H1 | 69.0° | 162.0° |
| N | C2 | H2 | H3 | 118.2° | 120.3° |
| N | C3 | C8 | C4 | 177.9° | 179.8° |
| N | C3 | C8 | C7 | 177.9° | 179.7° |
| N | C3 | C4 | C5 | 177.8° | 179.7° |
| C3 | N | C2 | H2 | 50.0° | 103.4° |
| C3 | N | C2 | H3 | 68.8° | 16.9° |
| N | C3 | C4 | H4 | 2.2° | 0.3° |
| N | C3 | C8 | H7 | 2.1° | 0.3° |
| C3 | C8 | C7 | H7 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C3 | C4 | C5 | 0.1° | 0.1° |
| C8 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C8 | C7 | H6 | 179.7° | 180.0° |
| C7 | C8 | C3 | C4 | 0.0° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.8° | 0.0° |
| C8 | C7 | C6 | CL | 178.8° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C3 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.9° | 0.0° |
| C7 | C6 | C5 | CL | 178.0° | 179.9° |
| C7 | C6 | C5 | H5 | 179.1° | 179.9° |
| C6 | C7 | C8 | H7 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | CL | 178.9° | 179.9° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C6 | C7 | H6 | 179.2° | 180.0° |
| CL | C6 | C5 | H5 | 1.1° | 0.0° |
| CL | C6 | C7 | H6 | 1.2° | 0.1° |
| H1 | C1 | C2 | H2 | 170.4° | 78.2° |
| H1 | C1 | C2 | H3 | 51.6° | 42.1° |
| H1 | C1 | C | H12 | 57.2° | 179.9° |
| H1 | C1 | C | H13 | 177.2° | 60.0° |
| H1 | C1 | C | H14 | 62.8° | 59.9° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| H6 | C7 | C8 | H7 | 0.3° | 0.0° |
| H8 | C14 | C13 | H9 | 1.0° | 0.0° |
| H9 | C13 | C12 | H10 | 2.1° | 0.6° |
| H10 | C12 | C11 | H11 | 2.0° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C17 | H16 | H17 | 120.0° | 120.0° |
