IK6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C24 | sing | 1.54Å | 1.55Å | |
| C22 | C23 | sing | 1.54Å | 1.58Å | |
| C24 | N17 | sing | 1.48Å | 1.49Å | |
| C23 | N17 | sing | 1.48Å | 1.47Å | |
| N17 | C7 | sing | 1.35Å | 1.37Å | |
| C25 | N10 | sing | 1.47Å | 1.45Å | |
| N12 | N10 | sing | 1.40Å | 1.34Å | Aromatic |
| N12 | C14 | doub | 1.31Å | 1.37Å | Aromatic |
| N10 | C1 | sing | 1.36Å | 1.42Å | Aromatic |
| C7 | C1 | sing | 1.47Å | 1.49Å | |
| C7 | O19 | doub | 1.22Å | 1.27Å | |
| C1 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.47Å | |
| C8 | N15 | sing | 1.35Å | 1.43Å | |
| C8 | O20 | doub | 1.22Å | 1.26Å | |
| N15 | C11 | sing | 1.39Å | 1.42Å | |
| C11 | C16 | sing | 1.41Å | 1.48Å | Aromatic |
| C11 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C18 | doub | 1.35Å | 1.37Å | Aromatic |
| N4 | C2 | sing | 1.34Å | 1.40Å | Aromatic |
| C18 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | N6 | sing | 1.37Å | 1.48Å | Aromatic |
| C2 | N5 | doub | 1.32Å | 1.39Å | Aromatic |
| N6 | C13 | sing | 1.37Å | 1.41Å | Aromatic |
| N5 | C9 | sing | 1.34Å | 1.41Å | Aromatic |
| C13 | C9 | doub | 1.36Å | 1.42Å | Aromatic |
| C9 | C21 | sing | 1.48Å | 1.45Å | |
| C21 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| N15 | H22 | sing | 0.97Å | 1.00Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C22 | C23 | 90.2° | 86.3° |
| C22 | C24 | N17 | 86.8° | 86.1° |
| C24 | C22 | H5 | 114.1° | 113.7° |
| C24 | C22 | H6 | 114.1° | 113.7° |
| C22 | C24 | H9 | 114.8° | 113.8° |
| C22 | C24 | H10 | 114.8° | 113.8° |
| C22 | C23 | N17 | 86.2° | 86.1° |
| C23 | C22 | H5 | 114.1° | 113.7° |
| C23 | C22 | H6 | 114.1° | 113.7° |
| C22 | C23 | H7 | 115.0° | 113.7° |
| C22 | C23 | H8 | 114.9° | 113.8° |
| C24 | N17 | C23 | 96.8° | 91.0° |
| C24 | N17 | C7 | 129.1° | 134.5° |
| N17 | C24 | H9 | 114.8° | 113.8° |
| N17 | C24 | H10 | 114.8° | 113.8° |
| C23 | N17 | C7 | 128.5° | 134.5° |
| N17 | C23 | H7 | 114.9° | 113.7° |
| N17 | C23 | H8 | 114.9° | 113.8° |
| N17 | C7 | C1 | 110.4° | 120.0° |
| N17 | C7 | O19 | 125.3° | 120.0° |
| C25 | N10 | N12 | 122.4° | 125.9° |
| C25 | N10 | C1 | 126.8° | 125.9° |
| N10 | C25 | H11 | 109.5° | 109.5° |
| N10 | C25 | H12 | 109.5° | 109.5° |
| N10 | C25 | H13 | 109.4° | 109.5° |
| N10 | N12 | C14 | 107.3° | 109.2° |
| N12 | N10 | C1 | 110.6° | 108.2° |
| N12 | C14 | C3 | 109.5° | 108.5° |
| N12 | C14 | H20 | 125.3° | 125.7° |
| N10 | C1 | C7 | 124.6° | 126.5° |
| N10 | C1 | C3 | 106.0° | 107.0° |
| C1 | C7 | O19 | 124.3° | 120.0° |
| C7 | C1 | C3 | 129.4° | 126.5° |
| C1 | C3 | C14 | 104.7° | 107.2° |
| C1 | C3 | C8 | 126.1° | 126.4° |
| C14 | C3 | C8 | 129.1° | 126.4° |
| C3 | C14 | H20 | 125.3° | 125.8° |
| C3 | C8 | N15 | 113.4° | 120.0° |
| C3 | C8 | O20 | 120.6° | 120.0° |
| N15 | C8 | O20 | 126.0° | 120.0° |
| C8 | N15 | C11 | 124.6° | 120.0° |
| C8 | N15 | H22 | 117.7° | 120.0° |
| N15 | C11 | C16 | 115.6° | 119.9° |
| N15 | C11 | N4 | 121.4° | 119.9° |
| C11 | N15 | H22 | 117.7° | 120.0° |
| C16 | C11 | N4 | 123.0° | 120.2° |
| C11 | C16 | C18 | 120.2° | 119.3° |
| C11 | C16 | H3 | 119.9° | 120.3° |
| C11 | N4 | C2 | 115.4° | 120.8° |
| C16 | C18 | N6 | 118.4° | 119.2° |
| C18 | C16 | H3 | 119.9° | 120.4° |
| C16 | C18 | H4 | 120.8° | 120.4° |
| N4 | C2 | N6 | 122.5° | 120.3° |
| N4 | C2 | N5 | 128.4° | 131.6° |
| C18 | N6 | C2 | 119.4° | 120.2° |
| C18 | N6 | C13 | 133.4° | 132.4° |
| N6 | C18 | H4 | 120.8° | 120.4° |
| N6 | C2 | N5 | 108.6° | 108.1° |
| C2 | N6 | C13 | 107.0° | 107.4° |
| C2 | N5 | C9 | 105.6° | 109.2° |
| N6 | C13 | C9 | 105.4° | 107.0° |
| N6 | C13 | H1 | 127.3° | 126.5° |
| N5 | C9 | C13 | 111.9° | 108.3° |
| N5 | C9 | C21 | 121.9° | 125.8° |
| C13 | C9 | C21 | 126.2° | 125.9° |
| C9 | C13 | H1 | 127.3° | 126.5° |
| C9 | C21 | C26 | 120.0° | 120.1° |
| C9 | C21 | C27 | 119.7° | 120.1° |
| C26 | C21 | C27 | 120.4° | 119.8° |
| C21 | C26 | C29 | 120.1° | 119.9° |
| C21 | C26 | H14 | 119.9° | 120.1° |
| C21 | C27 | C28 | 118.9° | 119.9° |
| C21 | C27 | H15 | 120.6° | 120.1° |
| C26 | C29 | C30 | 119.6° | 120.1° |
| C29 | C26 | H14 | 119.9° | 120.0° |
| C26 | C29 | H23 | 120.2° | 120.0° |
| C27 | C28 | C30 | 120.9° | 120.1° |
| C28 | C27 | H15 | 120.5° | 120.1° |
| C27 | C28 | H16 | 119.5° | 119.9° |
| C29 | C30 | C28 | 120.1° | 120.2° |
| C30 | C29 | H23 | 120.2° | 119.9° |
| C29 | C30 | H24 | 120.0° | 119.9° |
| C30 | C28 | H16 | 119.6° | 120.0° |
| C28 | C30 | H24 | 119.9° | 119.9° |
| H5 | C22 | H6 | 109.4° | 113.0° |
| H7 | C23 | H8 | 109.5° | 113.1° |
| H9 | C24 | H10 | 109.5° | 113.0° |
| H11 | C25 | H12 | 109.4° | 109.5° |
| H11 | C25 | H13 | 109.5° | 109.4° |
| H12 | C25 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C22 | C23 | H5 | 116.6° | 114.3° |
| C24 | C22 | C23 | H6 | 116.6° | 114.3° |
| C22 | C24 | N17 | H9 | 115.9° | 114.3° |
| C22 | C24 | N17 | H10 | 115.9° | 114.4° |
| C24 | C22 | C23 | N17 | 1.4° | 23.6° |
| C22 | C24 | N17 | C7 | 156.5° | 155.3° |
| C24 | C22 | H5 | H6 | 129.1° | 131.6° |
| C24 | C22 | C23 | H7 | 114.4° | 90.7° |
| C24 | C22 | C23 | H8 | 117.2° | 137.9° |
| C22 | C24 | H9 | H10 | 130.8° | 131.8° |
| C22 | C23 | N17 | H7 | 115.8° | 114.3° |
| C22 | C23 | N17 | H8 | 115.8° | 114.3° |
| C22 | C23 | N17 | C7 | 156.6° | 155.3° |
| C23 | C22 | H5 | H6 | 129.1° | 131.7° |
| C22 | C23 | H7 | H8 | 131.1° | 131.7° |
| C23 | C22 | C24 | H9 | 117.3° | 137.9° |
| C23 | C22 | C24 | H10 | 114.5° | 90.7° |
| C24 | N17 | C23 | C7 | 155.1° | 180.0° |
| C24 | N17 | C7 | C1 | 19.7° | 4.7° |
| C24 | N17 | C7 | O19 | 161.8° | 175.4° |
| N17 | C24 | C22 | H5 | 118.0° | 90.7° |
| N17 | C24 | C22 | H6 | 115.2° | 138.0° |
| C24 | N17 | C23 | H7 | 114.3° | 89.6° |
| C24 | N17 | C23 | H8 | 117.3° | 138.9° |
| N17 | C24 | H9 | H10 | 130.8° | 131.7° |
| C23 | N17 | C7 | C1 | 167.2° | 175.4° |
| C23 | N17 | C7 | O19 | 14.3° | 4.6° |
| N17 | C23 | C22 | H5 | 118.1° | 90.7° |
| N17 | C23 | C22 | H6 | 115.2° | 137.9° |
| N17 | C23 | H7 | H8 | 131.1° | 131.8° |
| C23 | N17 | C24 | H9 | 117.4° | 139.0° |
| C23 | N17 | C24 | H10 | 114.4° | 89.7° |
| N17 | C7 | C1 | N10 | 32.6° | 85.5° |
| N17 | C7 | C1 | O19 | 178.5° | 180.0° |
| N17 | C7 | C1 | C3 | 148.7° | 94.2° |
| C7 | N17 | C23 | H7 | 40.8° | 90.4° |
| C7 | N17 | C23 | H8 | 87.6° | 41.0° |
| C7 | N17 | C24 | H9 | 87.6° | 41.0° |
| C7 | N17 | C24 | H10 | 40.6° | 90.3° |
| C25 | N10 | N12 | C1 | 175.3° | 180.0° |
| C25 | N10 | N12 | C14 | 164.5° | 179.8° |
| C25 | N10 | C1 | C7 | 18.2° | 0.3° |
| C25 | N10 | C1 | C3 | 160.7° | 180.0° |
| N10 | C25 | H11 | H12 | 120.0° | 120.0° |
| N10 | C25 | H11 | H13 | 120.0° | 120.0° |
| N10 | C25 | H12 | H13 | 120.0° | 120.0° |
| N12 | N10 | C1 | C7 | 166.7° | 179.7° |
| N12 | N10 | C1 | C3 | 14.4° | 0.0° |
| N10 | N12 | C14 | C3 | 3.1° | 0.4° |
| N12 | N10 | C25 | H11 | 0.0° | 95.5° |
| N12 | N10 | C25 | H12 | 120.0° | 24.6° |
| N12 | N10 | C25 | H13 | 120.0° | 144.6° |
| N10 | N12 | C14 | H20 | 176.9° | 180.0° |
| C14 | N12 | N10 | C1 | 10.8° | 0.2° |
| N12 | C14 | C3 | C1 | 5.6° | 0.4° |
| N12 | C14 | C3 | H20 | 180.0° | 179.6° |
| N12 | C14 | C3 | C8 | 176.2° | 179.6° |
| N10 | C1 | C7 | C3 | 178.6° | 179.7° |
| N10 | C1 | C7 | O19 | 145.9° | 94.5° |
| N10 | C1 | C3 | C14 | 11.6° | 0.2° |
| N10 | C1 | C3 | C8 | 170.1° | 179.8° |
| C1 | N10 | C25 | H11 | 174.5° | 84.5° |
| C1 | N10 | C25 | H12 | 54.5° | 155.4° |
| C1 | N10 | C25 | H13 | 65.5° | 35.4° |
| C7 | C1 | C3 | C14 | 169.6° | 179.9° |
| C7 | C1 | C3 | C8 | 8.7° | 0.0° |
| O19 | C7 | C1 | C3 | 32.8° | 85.8° |
| C1 | C3 | C14 | C8 | 178.2° | 180.0° |
| C1 | C3 | C8 | N15 | 5.1° | 180.0° |
| C1 | C3 | C8 | O20 | 175.2° | 0.1° |
| C1 | C3 | C14 | H20 | 174.4° | 180.0° |
| C14 | C3 | C8 | N15 | 172.8° | 0.0° |
| C14 | C3 | C8 | O20 | 7.0° | 180.0° |
| C3 | C8 | N15 | O20 | 179.8° | 179.9° |
| C3 | C8 | N15 | C11 | 164.2° | 180.0° |
| C8 | C3 | C14 | H20 | 3.8° | 0.0° |
| C3 | C8 | N15 | H22 | 15.8° | 0.1° |
| C8 | N15 | C11 | H22 | 180.0° | 179.9° |
| C8 | N15 | C11 | C16 | 46.5° | 180.0° |
| C8 | N15 | C11 | N4 | 134.1° | 0.3° |
| O20 | C8 | N15 | C11 | 16.0° | 0.0° |
| O20 | C8 | N15 | H22 | 164.0° | 180.0° |
| N15 | C11 | C16 | N4 | 179.4° | 179.7° |
| N15 | C11 | C16 | C18 | 175.2° | 179.7° |
| N15 | C11 | N4 | C2 | 177.6° | 179.7° |
| N15 | C11 | C16 | H3 | 4.8° | 0.2° |
| C11 | C16 | C18 | H3 | 180.0° | 180.0° |
| C16 | C11 | N4 | C2 | 3.0° | 0.0° |
| C11 | C16 | C18 | N6 | 1.5° | 0.0° |
| C11 | C16 | C18 | H4 | 178.5° | 180.0° |
| C16 | C11 | N15 | H22 | 133.5° | 0.0° |
| N4 | C11 | C16 | C18 | 5.4° | 0.0° |
| C11 | N4 | C2 | N6 | 5.6° | 0.0° |
| C11 | N4 | C2 | N5 | 177.4° | 180.0° |
| N4 | C11 | C16 | H3 | 174.6° | 180.0° |
| N4 | C11 | N15 | H22 | 45.9° | 179.7° |
| C16 | C18 | N6 | H4 | 180.0° | 180.0° |
| C16 | C18 | N6 | C2 | 9.7° | 0.0° |
| C16 | C18 | N6 | C13 | 164.8° | 180.0° |
| N4 | C2 | N6 | C18 | 12.5° | 0.0° |
| N4 | C2 | N6 | N5 | 173.2° | 180.0° |
| N4 | C2 | N6 | C13 | 163.4° | 180.0° |
| N4 | C2 | N5 | C9 | 160.5° | 180.0° |
| C18 | N6 | C2 | C13 | 175.8° | 180.0° |
| C18 | N6 | C2 | N5 | 174.3° | 180.0° |
| C18 | N6 | C13 | C9 | 178.2° | 180.0° |
| C18 | N6 | C13 | H1 | 1.8° | 0.0° |
| N6 | C18 | C16 | H3 | 178.5° | 180.0° |
| N6 | C2 | N5 | C9 | 12.2° | 0.0° |
| C2 | N6 | C13 | C9 | 3.2° | 0.0° |
| C2 | N6 | C13 | H1 | 176.8° | 179.9° |
| C2 | N6 | C18 | H4 | 170.3° | 180.0° |
| N5 | C2 | N6 | C13 | 9.9° | 0.0° |
| C2 | N5 | C9 | C13 | 10.6° | 0.0° |
| C2 | N5 | C9 | C21 | 170.7° | 180.0° |
| N6 | C13 | C9 | N5 | 4.4° | 0.0° |
| N6 | C13 | C9 | H1 | 180.0° | 179.9° |
| N6 | C13 | C9 | C21 | 176.9° | 180.0° |
| C13 | N6 | C18 | H4 | 15.2° | 0.0° |
| N5 | C9 | C13 | C21 | 178.7° | 180.0° |
| N5 | C9 | C21 | C26 | 10.4° | 0.0° |
| N5 | C9 | C21 | C27 | 168.9° | 179.8° |
| N5 | C9 | C13 | H1 | 175.6° | 179.9° |
| C13 | C9 | C21 | C26 | 171.0° | 180.0° |
| C13 | C9 | C21 | C27 | 9.7° | 0.2° |
| C9 | C21 | C26 | C27 | 179.3° | 179.8° |
| C9 | C21 | C26 | C29 | 179.5° | 179.7° |
| C9 | C21 | C27 | C28 | 179.7° | 179.7° |
| C21 | C9 | C13 | H1 | 3.1° | 0.1° |
| C9 | C21 | C26 | H14 | 0.4° | 0.2° |
| C9 | C21 | C27 | H15 | 0.3° | 0.2° |
| C21 | C26 | C29 | H14 | 180.0° | 180.0° |
| C26 | C21 | C27 | C28 | 0.4° | 0.1° |
| C21 | C26 | C29 | C30 | 1.2° | 0.0° |
| C26 | C21 | C27 | H15 | 179.6° | 180.0° |
| C21 | C26 | C29 | H23 | 178.8° | 180.0° |
| C27 | C21 | C26 | C29 | 1.1° | 0.0° |
| C21 | C27 | C28 | H15 | 180.0° | 179.9° |
| C21 | C27 | C28 | C30 | 0.4° | 0.1° |
| C27 | C21 | C26 | H14 | 178.9° | 180.0° |
| C21 | C27 | C28 | H16 | 179.6° | 179.9° |
| C26 | C29 | C30 | H23 | 180.0° | 180.0° |
| C26 | C29 | C30 | C28 | 0.4° | 0.0° |
| C26 | C29 | C30 | H24 | 179.6° | 180.0° |
| C27 | C28 | C30 | C29 | 0.4° | 0.0° |
| C27 | C28 | C30 | H16 | 180.0° | 180.0° |
| C27 | C28 | C30 | H24 | 179.6° | 179.9° |
| C29 | C30 | C28 | H24 | 180.0° | 180.0° |
| C30 | C29 | C26 | H14 | 178.9° | 180.0° |
| C29 | C30 | C28 | H16 | 179.6° | 180.0° |
| C30 | C28 | C27 | H15 | 179.6° | 180.0° |
| C28 | C30 | C29 | H23 | 179.6° | 180.0° |
| H3 | C16 | C18 | H4 | 1.5° | 0.0° |
| H5 | C22 | C23 | H7 | 2.3° | 155.0° |
| H5 | C22 | C23 | H8 | 126.2° | 23.6° |
| H5 | C22 | C24 | H9 | 126.1° | 23.6° |
| H5 | C22 | C24 | H10 | 2.1° | 154.9° |
| H6 | C22 | C23 | H7 | 129.0° | 23.7° |
| H6 | C22 | C23 | H8 | 0.6° | 107.7° |
| H6 | C22 | C24 | H9 | 0.7° | 107.7° |
| H6 | C22 | C24 | H10 | 128.9° | 23.6° |
| H11 | C25 | H12 | H13 | 120.0° | 119.9° |
| H14 | C26 | C29 | H23 | 1.1° | 0.0° |
| H15 | C27 | C28 | H16 | 0.4° | 0.0° |
| H16 | C28 | C30 | H24 | 0.4° | 0.1° |
| H23 | C29 | C30 | H24 | 0.4° | 0.1° |






