IQ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C18 | N22 | sing | 1.47Å | 1.46Å | |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| N22 | C11 | sing | 1.39Å | 1.41Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | N20 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N20 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.73Å | |
| C12 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.45Å | |
| C7 | C9 | sing | 1.47Å | 1.42Å | Aromatic |
| C7 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N19 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | N21 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | N21 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| N21 | H18 | sing | 0.97Å | 1.00Å | |
| N22 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C17 | C18 | 109.7° | 109.5° |
| C17 | C15 | C13 | 111.9° | 109.5° |
| C17 | C15 | H11 | 108.8° | 109.4° |
| C17 | C15 | H12 | 108.9° | 109.5° |
| C15 | C17 | H15 | 109.4° | 109.5° |
| C15 | C17 | H16 | 109.4° | 109.5° |
| C17 | C18 | N22 | 114.4° | 109.4° |
| C17 | C18 | C16 | 112.1° | 109.5° |
| C18 | C17 | H15 | 109.4° | 109.5° |
| C18 | C17 | H16 | 109.4° | 109.4° |
| C17 | C18 | H17 | 104.1° | 109.4° |
| C15 | C13 | C14 | 115.0° | 109.5° |
| C15 | C13 | H7 | 108.1° | 109.5° |
| C15 | C13 | H8 | 108.1° | 109.5° |
| C13 | C15 | H11 | 108.9° | 109.5° |
| C13 | C15 | H12 | 108.9° | 109.5° |
| C13 | C14 | C16 | 112.3° | 109.4° |
| C14 | C13 | H7 | 108.1° | 109.4° |
| C14 | C13 | H8 | 108.1° | 109.5° |
| C13 | C14 | H9 | 108.8° | 109.5° |
| C13 | C14 | H10 | 108.8° | 109.4° |
| N22 | C18 | C16 | 115.7° | 109.5° |
| C18 | N22 | C11 | 110.7° | 119.9° |
| N22 | C18 | H17 | 104.8° | 109.5° |
| C18 | N22 | H19 | 109.2° | 120.0° |
| C18 | C16 | C14 | 107.4° | 109.5° |
| C18 | C16 | H13 | 110.0° | 109.5° |
| C18 | C16 | H14 | 110.0° | 109.5° |
| C16 | C18 | H17 | 104.1° | 109.5° |
| N22 | C11 | N20 | 119.5° | 119.6° |
| N22 | C11 | C3 | 118.3° | 119.7° |
| C11 | N22 | H19 | 109.2° | 120.0° |
| C16 | C14 | H9 | 108.8° | 109.4° |
| C16 | C14 | H10 | 108.8° | 109.4° |
| C14 | C16 | H13 | 110.0° | 109.5° |
| C14 | C16 | H14 | 110.0° | 109.5° |
| N20 | C11 | C3 | 122.3° | 120.7° |
| C11 | N20 | C12 | 115.7° | 121.9° |
| C11 | C3 | C8 | 121.0° | 119.0° |
| C11 | C3 | H3 | 119.5° | 120.5° |
| N20 | C12 | CL1 | 119.2° | 119.5° |
| N20 | C12 | C4 | 125.1° | 121.0° |
| C3 | C8 | C4 | 117.2° | 118.3° |
| C3 | C8 | C9 | 123.0° | 120.9° |
| C8 | C3 | H3 | 119.5° | 120.5° |
| C1 | C2 | C7 | 115.5° | 118.1° |
| C2 | C1 | C5 | 120.4° | 119.4° |
| C2 | C1 | H1 | 119.8° | 120.3° |
| C1 | C2 | H2 | 122.3° | 121.0° |
| C2 | C7 | C9 | 134.7° | 134.3° |
| C2 | C7 | C10 | 118.3° | 119.5° |
| C7 | C2 | H2 | 122.3° | 120.9° |
| C1 | C5 | N19 | 126.8° | 121.6° |
| C5 | C1 | H1 | 119.8° | 120.3° |
| C1 | C5 | H5 | 116.6° | 119.3° |
| CL1 | C12 | C4 | 115.7° | 119.5° |
| C12 | C4 | C8 | 118.8° | 119.2° |
| C12 | C4 | H4 | 120.6° | 120.4° |
| C4 | C8 | C9 | 119.9° | 120.8° |
| C8 | C4 | H4 | 120.6° | 120.4° |
| C8 | C9 | C7 | 131.5° | 126.7° |
| C8 | C9 | C6 | 121.8° | 126.7° |
| C9 | C7 | C10 | 107.0° | 106.2° |
| C7 | C9 | C6 | 106.6° | 106.5° |
| C7 | C10 | N19 | 128.2° | 119.8° |
| C7 | C10 | N21 | 108.0° | 107.2° |
| C9 | C6 | N21 | 108.7° | 109.7° |
| C9 | C6 | H6 | 125.6° | 125.1° |
| C5 | N19 | C10 | 110.8° | 121.7° |
| N19 | C5 | H5 | 116.6° | 119.2° |
| N19 | C10 | N21 | 123.8° | 133.0° |
| C10 | N21 | C6 | 109.6° | 110.4° |
| C10 | N21 | H18 | 125.2° | 124.9° |
| N21 | C6 | H6 | 125.6° | 125.2° |
| C6 | N21 | H18 | 125.2° | 124.8° |
| H7 | C13 | H8 | 109.4° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C17 | C18 | H15 | 120.0° | 120.1° |
| C15 | C17 | C18 | H16 | 120.0° | 120.0° |
| C17 | C15 | C13 | H11 | 120.3° | 120.0° |
| C17 | C15 | C13 | H12 | 120.4° | 120.0° |
| C17 | C15 | C13 | C14 | 46.7° | 60.0° |
| C15 | C17 | C18 | N22 | 163.9° | 180.0° |
| C15 | C17 | C18 | C16 | 61.8° | 60.0° |
| C17 | C15 | C13 | H7 | 74.1° | 180.0° |
| C17 | C15 | C13 | H8 | 167.6° | 60.1° |
| C17 | C15 | H11 | H12 | 118.9° | 120.0° |
| C15 | C17 | H15 | H16 | 119.9° | 120.0° |
| C15 | C17 | C18 | H17 | 50.2° | 60.1° |
| C18 | C17 | C15 | C13 | 51.5° | 60.0° |
| C17 | C18 | N22 | C16 | 132.6° | 120.0° |
| C17 | C18 | N22 | H17 | 113.4° | 120.0° |
| C17 | C18 | C16 | H17 | 112.0° | 120.0° |
| C17 | C18 | N22 | C11 | 136.8° | 155.0° |
| C17 | C18 | C16 | C14 | 62.6° | 60.0° |
| C18 | C17 | C15 | H11 | 171.9° | 60.0° |
| C18 | C17 | C15 | H12 | 68.8° | 180.0° |
| C17 | C18 | C16 | H13 | 177.8° | 60.0° |
| C17 | C18 | C16 | H14 | 57.1° | 180.0° |
| C18 | C17 | H15 | H16 | 119.9° | 119.9° |
| C17 | C18 | N22 | H19 | 16.7° | 25.0° |
| C15 | C13 | C14 | H7 | 120.8° | 120.0° |
| C15 | C13 | C14 | H8 | 120.8° | 120.1° |
| C15 | C13 | C14 | C16 | 48.9° | 60.0° |
| C15 | C13 | H7 | H8 | 117.5° | 120.0° |
| C15 | C13 | C14 | H9 | 169.3° | 180.0° |
| C15 | C13 | C14 | H10 | 71.5° | 59.9° |
| C13 | C15 | H11 | H12 | 118.9° | 120.0° |
| C13 | C15 | C17 | H15 | 171.5° | 180.0° |
| C13 | C15 | C17 | H16 | 68.5° | 60.0° |
| C13 | C14 | C16 | C18 | 54.6° | 60.0° |
| C13 | C14 | C16 | H9 | 120.4° | 120.0° |
| C13 | C14 | C16 | H10 | 120.4° | 119.9° |
| C14 | C13 | H7 | H8 | 117.5° | 119.9° |
| C13 | C14 | H9 | H10 | 118.7° | 120.0° |
| C14 | C13 | C15 | H11 | 167.0° | 60.0° |
| C14 | C13 | C15 | H12 | 73.7° | 180.0° |
| C13 | C14 | C16 | H13 | 174.2° | 60.0° |
| C13 | C14 | C16 | H14 | 65.1° | 180.0° |
| N22 | C18 | C16 | H17 | 114.4° | 120.0° |
| C18 | N22 | C11 | H19 | 120.1° | 180.0° |
| N22 | C18 | C16 | C14 | 163.7° | 180.0° |
| C18 | N22 | C11 | N20 | 158.2° | 180.0° |
| C18 | N22 | C11 | C3 | 21.5° | 0.0° |
| N22 | C18 | C16 | H13 | 44.1° | 60.0° |
| N22 | C18 | C16 | H14 | 76.6° | 60.1° |
| N22 | C18 | C17 | H15 | 43.9° | 60.0° |
| N22 | C18 | C17 | H16 | 76.1° | 60.0° |
| C16 | C18 | N22 | C11 | 90.5° | 85.0° |
| C18 | C16 | C14 | H13 | 119.7° | 120.0° |
| C18 | C16 | C14 | H14 | 119.7° | 120.0° |
| C18 | C16 | C14 | H9 | 175.0° | 180.0° |
| C18 | C16 | C14 | H10 | 65.8° | 59.9° |
| C18 | C16 | H13 | H14 | 121.0° | 120.0° |
| C16 | C18 | C17 | H15 | 178.2° | 180.0° |
| C16 | C18 | C17 | H16 | 58.2° | 60.0° |
| C16 | C18 | N22 | H19 | 149.3° | 95.0° |
| N22 | C11 | N20 | C3 | 179.7° | 180.0° |
| N22 | C11 | N20 | C12 | 179.0° | 180.0° |
| N22 | C11 | C3 | C8 | 178.7° | 179.9° |
| N22 | C11 | C3 | H3 | 1.3° | 0.3° |
| C11 | N22 | C18 | H17 | 23.4° | 35.0° |
| C16 | C14 | C13 | H7 | 71.9° | 180.0° |
| C16 | C14 | C13 | H8 | 169.8° | 60.1° |
| C16 | C14 | H9 | H10 | 118.7° | 120.0° |
| C14 | C16 | H13 | H14 | 120.9° | 120.0° |
| C14 | C16 | C18 | H17 | 49.4° | 60.0° |
| N20 | C11 | C3 | C8 | 1.0° | 0.0° |
| C11 | N20 | C12 | CL1 | 179.7° | 179.8° |
| C11 | N20 | C12 | C4 | 0.0° | 0.3° |
| N20 | C11 | C3 | H3 | 179.0° | 179.7° |
| N20 | C11 | N22 | H19 | 81.7° | 0.0° |
| C3 | C11 | N20 | C12 | 0.8° | 0.0° |
| C11 | C3 | C8 | H3 | 180.0° | 179.6° |
| C11 | C3 | C8 | C4 | 0.5° | 0.3° |
| C11 | C3 | C8 | C9 | 178.7° | 179.8° |
| C3 | C11 | N22 | H19 | 98.6° | 180.0° |
| N20 | C12 | CL1 | C4 | 179.7° | 179.9° |
| N20 | C12 | C4 | C8 | 0.5° | 0.6° |
| N20 | C12 | C4 | H4 | 179.5° | 180.0° |
| C3 | C8 | C4 | C12 | 0.2° | 0.6° |
| C3 | C8 | C4 | C9 | 179.3° | 179.9° |
| C3 | C8 | C9 | C7 | 5.5° | 130.0° |
| C3 | C8 | C9 | C6 | 178.0° | 49.9° |
| C3 | C8 | C4 | H4 | 179.8° | 180.0° |
| C1 | C2 | C7 | H2 | 180.0° | 180.0° |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | C2 | C7 | C9 | 179.5° | 180.0° |
| C1 | C2 | C7 | C10 | 0.2° | 0.1° |
| C2 | C1 | C5 | N19 | 0.7° | 0.2° |
| C2 | C1 | C5 | H5 | 179.4° | 179.7° |
| C7 | C2 | C1 | C5 | 0.3° | 0.0° |
| C2 | C7 | C9 | C8 | 3.0° | 0.1° |
| C2 | C7 | C9 | C10 | 179.4° | 179.9° |
| C2 | C7 | C9 | C6 | 179.9° | 180.0° |
| C2 | C7 | C10 | N19 | 0.3° | 0.2° |
| C2 | C7 | C10 | N21 | 179.4° | 180.0° |
| C7 | C2 | C1 | H1 | 179.8° | 179.7° |
| C1 | C5 | N19 | H5 | 180.0° | 180.0° |
| C1 | C5 | N19 | C10 | 0.5° | 0.5° |
| C5 | C1 | C2 | H2 | 179.7° | 180.0° |
| CL1 | C12 | C4 | C8 | 179.8° | 179.5° |
| CL1 | C12 | C4 | H4 | 0.2° | 0.1° |
| C12 | C4 | C8 | H4 | 180.0° | 179.4° |
| C12 | C4 | C8 | C9 | 179.5° | 179.5° |
| C4 | C8 | C9 | C7 | 173.7° | 50.1° |
| C4 | C8 | C9 | C6 | 2.8° | 130.0° |
| C4 | C8 | C3 | H3 | 179.5° | 180.0° |
| C8 | C9 | C7 | C6 | 176.9° | 179.9° |
| C8 | C9 | C7 | C10 | 176.4° | 180.0° |
| C8 | C9 | C6 | N21 | 177.5° | 180.0° |
| C9 | C8 | C3 | H3 | 1.3° | 0.2° |
| C9 | C8 | C4 | H4 | 0.5° | 0.1° |
| C8 | C9 | C6 | H6 | 2.5° | 0.1° |
| C9 | C7 | C10 | N19 | 179.8° | 179.8° |
| C9 | C7 | C10 | N21 | 1.1° | 0.0° |
| C7 | C9 | C6 | N21 | 0.3° | 0.0° |
| C9 | C7 | C2 | H2 | 0.5° | 0.0° |
| C7 | C9 | C6 | H6 | 179.7° | 180.0° |
| C10 | C7 | C9 | C6 | 0.5° | 0.0° |
| C7 | C10 | N19 | C5 | 0.0° | 0.4° |
| C7 | C10 | N19 | N21 | 179.0° | 179.8° |
| C7 | C10 | N21 | C6 | 1.3° | 0.0° |
| C10 | C7 | C2 | H2 | 179.8° | 180.0° |
| C7 | C10 | N21 | H18 | 178.7° | 180.0° |
| C9 | C6 | N21 | C10 | 1.0° | 0.0° |
| C9 | C6 | N21 | H6 | 180.0° | 179.9° |
| C9 | C6 | N21 | H18 | 179.0° | 180.0° |
| C5 | N19 | C10 | N21 | 178.9° | 179.8° |
| N19 | C5 | C1 | H1 | 179.3° | 180.0° |
| N19 | C10 | N21 | C6 | 179.5° | 179.8° |
| C10 | N19 | C5 | H5 | 179.5° | 179.5° |
| N19 | C10 | N21 | H18 | 0.4° | 0.2° |
| C10 | N21 | C6 | H18 | 180.0° | 180.0° |
| C10 | N21 | C6 | H6 | 179.0° | 179.9° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H1 | C1 | C5 | H5 | 0.6° | 0.0° |
| H6 | C6 | N21 | H18 | 0.9° | 0.0° |
| H7 | C13 | C14 | H9 | 48.5° | 60.0° |
| H7 | C13 | C14 | H10 | 167.7° | 60.1° |
| H7 | C13 | C15 | H11 | 46.2° | 60.0° |
| H7 | C13 | C15 | H12 | 165.5° | 60.0° |
| H8 | C13 | C14 | H9 | 69.8° | 59.9° |
| H8 | C13 | C14 | H10 | 49.4° | 180.0° |
| H8 | C13 | C15 | H11 | 72.1° | 180.0° |
| H8 | C13 | C15 | H12 | 47.2° | 59.9° |
| H9 | C14 | C16 | H13 | 65.3° | 60.0° |
| H9 | C14 | C16 | H14 | 55.3° | 60.0° |
| H10 | C14 | C16 | H13 | 53.8° | 180.0° |
| H10 | C14 | C16 | H14 | 174.5° | 60.0° |
| H11 | C15 | C17 | H15 | 68.1° | 60.0° |
| H11 | C15 | C17 | H16 | 51.9° | 180.0° |
| H12 | C15 | C17 | H15 | 51.2° | 60.0° |
| H12 | C15 | C17 | H16 | 171.2° | 60.0° |
| H13 | C16 | C18 | H17 | 70.3° | 180.0° |
| H14 | C16 | C18 | H17 | 169.1° | 60.0° |
| H15 | C17 | C18 | H17 | 69.9° | 60.0° |
| H16 | C17 | C18 | H17 | 170.2° | 180.0° |
| H17 | C18 | N22 | H19 | 96.7° | 144.9° |
