6I6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | O | sing | 1.34Å | 1.34Å | Aromatic |
| C2 | N | doub | 1.31Å | 1.29Å | Aromatic |
| O | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| N | C3 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.30Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.51Å | 1.51Å | |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| O1 | C13 | doub | 1.22Å | 1.23Å | |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C13 | N2 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.47Å | 1.49Å | |
| C14 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | N4 | doub | 1.30Å | 1.32Å | Aromatic |
| C15 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N3 | C16 | sing | 1.46Å | 1.45Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.3° | 109.5° |
| C | C1 | H14 | 106.7° | 109.5° |
| C | C1 | H15 | 106.7° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.4° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C2 | O | 117.0° | 126.4° |
| C1 | C2 | N | 129.2° | 126.4° |
| C2 | C1 | H14 | 106.7° | 109.5° |
| C2 | C1 | H15 | 106.7° | 109.4° |
| O | C2 | N | 113.8° | 107.1° |
| C2 | O | N1 | 106.0° | 110.0° |
| C2 | N | C3 | 102.7° | 105.5° |
| O | N1 | C3 | 103.2° | 110.1° |
| N | C3 | N1 | 114.2° | 107.2° |
| N | C3 | C4 | 123.1° | 126.4° |
| N1 | C3 | C4 | 122.5° | 126.4° |
| C3 | C4 | C9 | 120.8° | 120.1° |
| C3 | C4 | C5 | 120.2° | 120.2° |
| C9 | C4 | C5 | 118.9° | 119.7° |
| C4 | C9 | C8 | 120.6° | 119.8° |
| C4 | C9 | H7 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C4 | C5 | H16 | 119.8° | 119.9° |
| C9 | C8 | C7 | 119.8° | 120.4° |
| C8 | C9 | H7 | 119.7° | 120.1° |
| C9 | C8 | H13 | 120.1° | 119.8° |
| C5 | C6 | C7 | 120.1° | 119.9° |
| C5 | C6 | C12 | 129.0° | 130.3° |
| C6 | C5 | H16 | 119.9° | 119.9° |
| C8 | C7 | C6 | 120.1° | 120.1° |
| C8 | C7 | C10 | 129.3° | 130.3° |
| C7 | C8 | H13 | 120.1° | 119.8° |
| C7 | C6 | C12 | 110.9° | 109.7° |
| C6 | C7 | C10 | 110.6° | 109.7° |
| C6 | C12 | C11 | 104.0° | 105.2° |
| C6 | C12 | H5 | 110.8° | 110.3° |
| C6 | C12 | H6 | 110.8° | 110.4° |
| C7 | C10 | N2 | 113.4° | 110.3° |
| C7 | C10 | C11 | 104.2° | 105.2° |
| C7 | C10 | H12 | 108.2° | 110.3° |
| O1 | C13 | N2 | 122.5° | 120.0° |
| O1 | C13 | C14 | 120.5° | 120.0° |
| C12 | C11 | C10 | 106.1° | 102.4° |
| C11 | C12 | H5 | 110.8° | 110.3° |
| C11 | C12 | H6 | 110.8° | 110.3° |
| C12 | C11 | H10 | 110.3° | 110.8° |
| C12 | C11 | H11 | 110.3° | 110.8° |
| N2 | C10 | C11 | 113.9° | 110.3° |
| C10 | N2 | C13 | 120.7° | 120.0° |
| C10 | N2 | H9 | 119.7° | 119.9° |
| N2 | C10 | H12 | 108.9° | 110.3° |
| C10 | C11 | H10 | 110.3° | 110.8° |
| C10 | C11 | H11 | 110.3° | 111.0° |
| C11 | C10 | H12 | 107.9° | 110.3° |
| N2 | C13 | C14 | 117.0° | 119.9° |
| C13 | N2 | H9 | 119.7° | 120.1° |
| C13 | C14 | C17 | 129.7° | 126.4° |
| C13 | C14 | C15 | 126.4° | 126.4° |
| C17 | C14 | C15 | 103.8° | 107.2° |
| C14 | C17 | N4 | 112.3° | 108.0° |
| C14 | C17 | H1 | 123.9° | 126.0° |
| C14 | C15 | N3 | 107.3° | 107.4° |
| C14 | C15 | H8 | 126.4° | 126.3° |
| C17 | N4 | N3 | 104.4° | 108.9° |
| N4 | C17 | H1 | 123.9° | 125.9° |
| C15 | N3 | N4 | 112.2° | 108.5° |
| C15 | N3 | C16 | 127.6° | 125.8° |
| N3 | C15 | H8 | 126.4° | 126.3° |
| N4 | N3 | C16 | 120.1° | 125.8° |
| N3 | C16 | H2 | 109.5° | 109.4° |
| N3 | C16 | H3 | 109.5° | 109.5° |
| N3 | C16 | H4 | 109.5° | 109.5° |
| H2 | C16 | H3 | 109.4° | 109.5° |
| H2 | C16 | H4 | 109.5° | 109.4° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 110.2° |
| H10 | C11 | H11 | 109.5° | 110.7° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.4° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H14 | 121.5° | 120.0° |
| C | C1 | C2 | H15 | 121.5° | 120.0° |
| C | C1 | C2 | O | 161.2° | 90.0° |
| C | C1 | C2 | N | 17.2° | 89.9° |
| C | C1 | H14 | H15 | 115.1° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C1 | C2 | O | N | 178.6° | 180.0° |
| C1 | C2 | O | N1 | 177.5° | 179.9° |
| C1 | C2 | N | C3 | 176.6° | 179.9° |
| C2 | C1 | H14 | H15 | 115.1° | 119.9° |
| C2 | C1 | C | H17 | 180.0° | 60.0° |
| C2 | C1 | C | H18 | 60.0° | 60.0° |
| C2 | C1 | C | H19 | 60.0° | 180.0° |
| O | C2 | N | C3 | 1.8° | 0.0° |
| C2 | O | N1 | C3 | 0.1° | 0.0° |
| O | C2 | C1 | H14 | 77.3° | 30.0° |
| O | C2 | C1 | H15 | 39.7° | 149.9° |
| N | C2 | O | N1 | 1.1° | 0.0° |
| C2 | N | C3 | N1 | 1.9° | 0.0° |
| C2 | N | C3 | C4 | 177.2° | 180.0° |
| N | C2 | C1 | H14 | 104.4° | 150.1° |
| N | C2 | C1 | H15 | 138.7° | 30.1° |
| O | N1 | C3 | N | 1.2° | 0.0° |
| O | N1 | C3 | C4 | 176.6° | 180.0° |
| N | C3 | N1 | C4 | 175.4° | 180.0° |
| N | C3 | C4 | C9 | 8.7° | 0.0° |
| N | C3 | C4 | C5 | 171.9° | 179.9° |
| N1 | C3 | C4 | C9 | 166.3° | 180.0° |
| N1 | C3 | C4 | C5 | 13.1° | 0.1° |
| C3 | C4 | C9 | C5 | 179.4° | 179.9° |
| C3 | C4 | C9 | C8 | 177.2° | 180.0° |
| C3 | C4 | C5 | C6 | 175.6° | 180.0° |
| C3 | C4 | C9 | H7 | 2.8° | 0.0° |
| C3 | C4 | C5 | H16 | 4.4° | 0.1° |
| C4 | C9 | C8 | H7 | 180.0° | 179.9° |
| C9 | C4 | C5 | C6 | 5.0° | 0.1° |
| C4 | C9 | C8 | C7 | 0.8° | 0.1° |
| C4 | C9 | C8 | H13 | 179.3° | 180.0° |
| C9 | C4 | C5 | H16 | 175.0° | 180.0° |
| C5 | C4 | C9 | C8 | 3.4° | 0.1° |
| C4 | C5 | C6 | H16 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.5° | 0.1° |
| C4 | C5 | C6 | C12 | 176.3° | 180.0° |
| C5 | C4 | C9 | H7 | 176.6° | 180.0° |
| C9 | C8 | C7 | H13 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 3.3° | 0.0° |
| C9 | C8 | C7 | C10 | 174.6° | 180.0° |
| C5 | C6 | C7 | C8 | 1.7° | 0.0° |
| C5 | C6 | C7 | C12 | 179.0° | 180.0° |
| C5 | C6 | C7 | C10 | 176.6° | 180.0° |
| C5 | C6 | C12 | C11 | 164.6° | 162.7° |
| C5 | C6 | C12 | H5 | 76.3° | 78.3° |
| C5 | C6 | C12 | H6 | 45.4° | 43.7° |
| C8 | C7 | C6 | C10 | 178.3° | 180.0° |
| C8 | C7 | C6 | C12 | 179.3° | 180.0° |
| C8 | C7 | C10 | N2 | 43.1° | 78.3° |
| C8 | C7 | C10 | C11 | 167.5° | 162.8° |
| C7 | C8 | C9 | H7 | 179.3° | 180.0° |
| C8 | C7 | C10 | H12 | 77.8° | 43.8° |
| C7 | C6 | C12 | C11 | 14.3° | 17.2° |
| C6 | C7 | C10 | N2 | 135.0° | 101.7° |
| C6 | C7 | C10 | C11 | 10.5° | 17.2° |
| C7 | C6 | C12 | H5 | 104.8° | 101.7° |
| C7 | C6 | C12 | H6 | 133.4° | 136.2° |
| C6 | C7 | C10 | H12 | 104.1° | 136.2° |
| C6 | C7 | C8 | H13 | 176.7° | 180.0° |
| C7 | C6 | C5 | H16 | 177.5° | 180.0° |
| C12 | C6 | C7 | C10 | 2.4° | 0.0° |
| C6 | C12 | C11 | H5 | 119.2° | 118.9° |
| C6 | C12 | C11 | H6 | 119.1° | 119.0° |
| C6 | C12 | C11 | C10 | 20.2° | 26.4° |
| C6 | C12 | H5 | H6 | 122.5° | 122.1° |
| C6 | C12 | C11 | H10 | 139.7° | 91.8° |
| C6 | C12 | C11 | H11 | 99.3° | 144.8° |
| C12 | C6 | C5 | H16 | 3.7° | 0.1° |
| C7 | C10 | C11 | C12 | 18.9° | 26.4° |
| C7 | C10 | N2 | C11 | 119.0° | 115.8° |
| C7 | C10 | N2 | H12 | 120.6° | 122.1° |
| C7 | C10 | C11 | H12 | 114.9° | 119.0° |
| C7 | C10 | N2 | C13 | 92.1° | 89.3° |
| C7 | C10 | N2 | H9 | 87.9° | 90.8° |
| C7 | C10 | C11 | H10 | 138.4° | 91.8° |
| C7 | C10 | C11 | H11 | 100.6° | 144.7° |
| C10 | C7 | C8 | H13 | 5.4° | 0.0° |
| O1 | C13 | N2 | C10 | 0.6° | 0.1° |
| O1 | C13 | N2 | C14 | 179.6° | 179.9° |
| O1 | C13 | C14 | C17 | 16.0° | 179.9° |
| O1 | C13 | C14 | C15 | 165.8° | 0.1° |
| O1 | C13 | N2 | H9 | 179.4° | 180.0° |
| C12 | C11 | C10 | N2 | 143.0° | 92.5° |
| C12 | C11 | C10 | H10 | 119.5° | 118.2° |
| C12 | C11 | C10 | H11 | 119.5° | 118.3° |
| C11 | C12 | H5 | H6 | 122.5° | 122.1° |
| C12 | C11 | H10 | H11 | 121.6° | 123.4° |
| C12 | C11 | C10 | H12 | 96.0° | 145.4° |
| N2 | C10 | C11 | H12 | 121.0° | 122.1° |
| C10 | N2 | C13 | H9 | 180.0° | 179.9° |
| C10 | N2 | C13 | C14 | 179.0° | 180.0° |
| N2 | C10 | C11 | H10 | 97.5° | 149.3° |
| N2 | C10 | C11 | H11 | 23.5° | 25.8° |
| C11 | C10 | N2 | C13 | 148.9° | 155.0° |
| C10 | C11 | C12 | H5 | 98.9° | 92.5° |
| C10 | C11 | C12 | H6 | 139.3° | 145.4° |
| C11 | C10 | N2 | H9 | 31.1° | 25.0° |
| C10 | C11 | H10 | H11 | 121.5° | 123.6° |
| N2 | C13 | C14 | C17 | 163.5° | 0.0° |
| N2 | C13 | C14 | C15 | 14.6° | 180.0° |
| C13 | N2 | C10 | H12 | 28.5° | 32.9° |
| C13 | C14 | C17 | C15 | 178.4° | 180.0° |
| C13 | C14 | C17 | N4 | 178.0° | 179.9° |
| C13 | C14 | C15 | N3 | 177.9° | 179.8° |
| C13 | C14 | C17 | H1 | 2.0° | 0.2° |
| C13 | C14 | C15 | H8 | 2.1° | 0.2° |
| C14 | C13 | N2 | H9 | 1.0° | 0.1° |
| C14 | C17 | N4 | H1 | 180.0° | 179.9° |
| C17 | C14 | C15 | N3 | 0.6° | 0.2° |
| C14 | C17 | N4 | N3 | 0.0° | 0.2° |
| C17 | C14 | C15 | H8 | 179.4° | 179.8° |
| C15 | C14 | C17 | N4 | 0.4° | 0.0° |
| C14 | C15 | N3 | H8 | 180.0° | 180.0° |
| C14 | C15 | N3 | N4 | 0.6° | 0.3° |
| C14 | C15 | N3 | C16 | 178.2° | 179.9° |
| C15 | C14 | C17 | H1 | 179.6° | 179.9° |
| C17 | N4 | N3 | C15 | 0.4° | 0.3° |
| C17 | N4 | N3 | C16 | 178.6° | 179.9° |
| C15 | N3 | N4 | C16 | 179.0° | 179.7° |
| C15 | N3 | C16 | H2 | 178.7° | 90.0° |
| C15 | N3 | C16 | H3 | 58.8° | 150.0° |
| C15 | N3 | C16 | H4 | 61.2° | 29.9° |
| N3 | N4 | C17 | H1 | 179.9° | 180.0° |
| N4 | N3 | C16 | H2 | 0.0° | 90.4° |
| N4 | N3 | C16 | H3 | 120.0° | 29.6° |
| N4 | N3 | C16 | H4 | 120.0° | 149.7° |
| N4 | N3 | C15 | H8 | 179.4° | 179.7° |
| N3 | C16 | H2 | H3 | 120.0° | 120.0° |
| N3 | C16 | H2 | H4 | 120.0° | 120.0° |
| N3 | C16 | H3 | H4 | 120.0° | 120.1° |
| C16 | N3 | C15 | H8 | 1.8° | 0.1° |
| H2 | C16 | H3 | H4 | 119.9° | 119.9° |
| H5 | C12 | C11 | H10 | 20.5° | 149.2° |
| H5 | C12 | C11 | H11 | 141.6° | 25.9° |
| H6 | C12 | C11 | H10 | 101.2° | 27.2° |
| H6 | C12 | C11 | H11 | 19.9° | 96.1° |
| H7 | C9 | C8 | H13 | 0.7° | 0.1° |
| H9 | N2 | C10 | H12 | 151.5° | 147.1° |
| H10 | C11 | C10 | H12 | 23.4° | 27.2° |
| H11 | C11 | C10 | H12 | 144.5° | 96.3° |
| H14 | C1 | C | H17 | 58.5° | 180.0° |
| H14 | C1 | C | H18 | 61.5° | 60.0° |
| H14 | C1 | C | H19 | 178.5° | 60.0° |
| H15 | C1 | C | H17 | 58.5° | 60.0° |
| H15 | C1 | C | H18 | 178.5° | 180.0° |
| H15 | C1 | C | H19 | 61.5° | 60.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
