IK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C24 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.36Å | 1.36Å | |
| C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.46Å | 1.40Å | |
| C25 | N26 | sing | 1.39Å | 1.37Å | |
| C25 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N26 | C27 | sing | 1.47Å | 1.47Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C28 | O29 | sing | 1.43Å | 1.43Å | |
| C23 | N22 | doub | 1.32Å | 1.36Å | |
| C23 | N18 | sing | 1.38Å | 1.33Å | |
| N22 | C20 | sing | 1.34Å | 1.37Å | |
| C20 | N21 | doub | 1.31Å | 1.37Å | |
| C20 | N19 | sing | 1.38Å | 1.35Å | |
| N19 | N18 | sing | 1.40Å | 1.40Å | |
| N18 | C7 | sing | 1.36Å | 1.34Å | |
| C7 | N6 | doub | 1.30Å | 1.36Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C11 | doub | 1.39Å | 1.45Å | Aromatic |
| C15 | O14 | sing | 1.37Å | 1.37Å | |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.37Å | |
| O14 | C13 | sing | 1.44Å | 1.45Å | |
| C13 | O12 | sing | 1.44Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N26 | H26 | sing | 0.97Å | 1.00Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C4 | 121.1° | 119.5° |
| F1 | C2 | C3 | 119.2° | 119.6° |
| C4 | C2 | C3 | 119.7° | 120.9° |
| C2 | C4 | C5 | 119.0° | 119.9° |
| C2 | C4 | H4 | 120.5° | 120.1° |
| C2 | C3 | C25 | 121.9° | 120.4° |
| C2 | C3 | H3 | 119.0° | 119.8° |
| C4 | C5 | C24 | 121.3° | 119.3° |
| C4 | C5 | N6 | 119.2° | 121.5° |
| C5 | C4 | H4 | 120.5° | 120.0° |
| C24 | C5 | N6 | 119.5° | 119.2° |
| C5 | C24 | C25 | 119.7° | 120.1° |
| C5 | C24 | C23 | 116.6° | 117.9° |
| C5 | N6 | C7 | 121.5° | 122.0° |
| C25 | C24 | C23 | 123.7° | 122.0° |
| C24 | C25 | N26 | 121.4° | 120.4° |
| C24 | C25 | C3 | 118.4° | 119.3° |
| C24 | C23 | N22 | 130.8° | 133.5° |
| C24 | C23 | N18 | 122.1° | 117.4° |
| N26 | C25 | C3 | 120.3° | 120.3° |
| C25 | N26 | C27 | 122.2° | 120.0° |
| C25 | N26 | H26 | 106.2° | 120.0° |
| C25 | C3 | H3 | 119.0° | 119.8° |
| N26 | C27 | C28 | 104.8° | 109.5° |
| C27 | N26 | H26 | 106.2° | 120.0° |
| N26 | C27 | H271 | 110.6° | 109.4° |
| N26 | C27 | H272 | 110.6° | 109.4° |
| C27 | C28 | O29 | 111.7° | 109.5° |
| C28 | C27 | H271 | 110.6° | 109.5° |
| C28 | C27 | H272 | 110.6° | 109.5° |
| C27 | C28 | H281 | 108.9° | 109.5° |
| C27 | C28 | H282 | 108.9° | 109.5° |
| O29 | C28 | H281 | 108.9° | 109.5° |
| O29 | C28 | H282 | 108.9° | 109.4° |
| C28 | O29 | H29 | 109.5° | 114.1° |
| N22 | C23 | N18 | 107.2° | 109.1° |
| C23 | N22 | C20 | 104.1° | 110.0° |
| C23 | N18 | N19 | 114.0° | 106.6° |
| C23 | N18 | C7 | 120.5° | 120.4° |
| N22 | C20 | N21 | 122.8° | 126.0° |
| N22 | C20 | N19 | 115.8° | 108.1° |
| N21 | C20 | N19 | 121.4° | 125.9° |
| C20 | N21 | H21 | 112.0° | 120.0° |
| C20 | N19 | N18 | 98.8° | 106.2° |
| C20 | N19 | H19 | 130.6° | 126.9° |
| N19 | N18 | C7 | 125.4° | 133.0° |
| N18 | N19 | H19 | 130.6° | 127.0° |
| N18 | C7 | N6 | 119.8° | 123.1° |
| N18 | C7 | C8 | 121.0° | 118.4° |
| N6 | C7 | C8 | 119.1° | 118.4° |
| C7 | C8 | C9 | 102.4° | 109.4° |
| C7 | C8 | H81C | 111.2° | 109.4° |
| C7 | C8 | H82C | 111.2° | 109.5° |
| C8 | C9 | C17 | 119.3° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.0° |
| C9 | C8 | H81C | 111.2° | 109.5° |
| C9 | C8 | H82C | 111.2° | 109.5° |
| C17 | C9 | C10 | 119.8° | 120.1° |
| C9 | C17 | C16 | 123.5° | 120.2° |
| C9 | C17 | H17 | 118.3° | 119.9° |
| C9 | C10 | C11 | 118.0° | 120.1° |
| C9 | C10 | H10 | 121.0° | 119.9° |
| C17 | C16 | C15 | 117.0° | 120.0° |
| C16 | C17 | H17 | 118.3° | 119.9° |
| C17 | C16 | H16 | 121.5° | 120.0° |
| C16 | C15 | C11 | 120.4° | 119.9° |
| C16 | C15 | O14 | 130.8° | 131.5° |
| C15 | C16 | H16 | 121.5° | 120.0° |
| C11 | C15 | O14 | 108.7° | 108.6° |
| C15 | C11 | C10 | 121.3° | 119.8° |
| C15 | C11 | O12 | 107.8° | 108.6° |
| C15 | O14 | C13 | 108.3° | 105.5° |
| C10 | C11 | O12 | 130.9° | 131.6° |
| C11 | C10 | H10 | 121.0° | 120.0° |
| C11 | O12 | C13 | 108.6° | 105.5° |
| O14 | C13 | O12 | 106.1° | 103.7° |
| O14 | C13 | H131 | 110.3° | 110.6° |
| O14 | C13 | H132 | 110.3° | 110.5° |
| O12 | C13 | H131 | 110.3° | 110.6° |
| O12 | C13 | H132 | 110.3° | 110.6° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C4 | C3 | 179.8° | 179.8° |
| F1 | C2 | C4 | C5 | 179.1° | 180.0° |
| F1 | C2 | C3 | C25 | 178.6° | 179.7° |
| F1 | C2 | C4 | H4 | 0.9° | 0.0° |
| F1 | C2 | C3 | H3 | 1.4° | 0.0° |
| C2 | C4 | C5 | H4 | 180.0° | 179.9° |
| C2 | C4 | C5 | C24 | 0.2° | 0.1° |
| C2 | C4 | C5 | N6 | 179.4° | 180.0° |
| C4 | C2 | C3 | C25 | 1.2° | 0.5° |
| C4 | C2 | C3 | H3 | 178.8° | 179.8° |
| C3 | C2 | C4 | C5 | 0.8° | 0.2° |
| C2 | C3 | C25 | C24 | 1.0° | 0.6° |
| C2 | C3 | C25 | N26 | 179.5° | 179.8° |
| C2 | C3 | C25 | H3 | 180.0° | 179.7° |
| C3 | C2 | C4 | H4 | 179.2° | 179.7° |
| C4 | C5 | C24 | N6 | 179.5° | 179.9° |
| C4 | C5 | C24 | C25 | 0.0° | 0.0° |
| C4 | C5 | C24 | C23 | 179.9° | 179.9° |
| C4 | C5 | N6 | C7 | 178.9° | 180.0° |
| C5 | C24 | C25 | C23 | 179.8° | 180.0° |
| C5 | C24 | C25 | N26 | 179.9° | 180.0° |
| C5 | C24 | C25 | C3 | 0.4° | 0.3° |
| C5 | C24 | C23 | N22 | 179.9° | 180.0° |
| C5 | C24 | C23 | N18 | 0.9° | 0.0° |
| C24 | C5 | N6 | C7 | 1.5° | 0.0° |
| C24 | C5 | C4 | H4 | 179.8° | 180.0° |
| N6 | C5 | C24 | C25 | 179.6° | 179.9° |
| N6 | C5 | C24 | C23 | 0.6° | 0.0° |
| C5 | N6 | C7 | N18 | 2.7° | 0.1° |
| C5 | N6 | C7 | C8 | 178.0° | 180.0° |
| N6 | C5 | C4 | H4 | 0.6° | 0.1° |
| C24 | C25 | N26 | C3 | 179.5° | 179.6° |
| C24 | C25 | N26 | C27 | 179.7° | 180.0° |
| C25 | C24 | C23 | N22 | 0.1° | 0.0° |
| C25 | C24 | C23 | N18 | 179.3° | 180.0° |
| C24 | C25 | C3 | H3 | 179.0° | 179.7° |
| C24 | C25 | N26 | H26 | 57.9° | 0.0° |
| C23 | C24 | C25 | N26 | 0.1° | 0.1° |
| C23 | C24 | C25 | C3 | 179.4° | 179.7° |
| C24 | C23 | N22 | N18 | 179.3° | 180.0° |
| C24 | C23 | N22 | C20 | 179.8° | 180.0° |
| C24 | C23 | N18 | N19 | 179.6° | 180.0° |
| C24 | C23 | N18 | C7 | 2.1° | 0.0° |
| C25 | N26 | C27 | H26 | 121.7° | 180.0° |
| C25 | N26 | C27 | C28 | 82.4° | 180.0° |
| N26 | C25 | C3 | H3 | 0.5° | 0.1° |
| C25 | N26 | C27 | H271 | 158.3° | 60.0° |
| C25 | N26 | C27 | H272 | 36.8° | 60.0° |
| C3 | C25 | N26 | C27 | 0.8° | 0.3° |
| C3 | C25 | N26 | H26 | 122.6° | 179.7° |
| N26 | C27 | C28 | H271 | 119.2° | 120.0° |
| N26 | C27 | C28 | H272 | 119.2° | 119.9° |
| N26 | C27 | C28 | O29 | 168.1° | 65.0° |
| N26 | C27 | H271 | H272 | 122.2° | 120.0° |
| N26 | C27 | C28 | H281 | 71.6° | 175.0° |
| N26 | C27 | C28 | H282 | 47.8° | 55.0° |
| C27 | C28 | O29 | H281 | 120.3° | 120.0° |
| C27 | C28 | O29 | H282 | 120.3° | 120.0° |
| C28 | C27 | N26 | H26 | 39.3° | 0.0° |
| C28 | C27 | H271 | H272 | 122.2° | 120.1° |
| C27 | C28 | H281 | H282 | 119.0° | 120.0° |
| C27 | C28 | O29 | H29 | 180.0° | 180.0° |
| O29 | C28 | C27 | H271 | 48.9° | 55.0° |
| O29 | C28 | C27 | H272 | 72.6° | 175.1° |
| O29 | C28 | H281 | H282 | 119.0° | 120.0° |
| C23 | N22 | C20 | N21 | 180.0° | 180.0° |
| C23 | N22 | C20 | N19 | 0.6° | 0.0° |
| N22 | C23 | N18 | N19 | 1.1° | 0.0° |
| N22 | C23 | N18 | C7 | 178.6° | 180.0° |
| N18 | C23 | N22 | C20 | 1.0° | 0.0° |
| C23 | N18 | N19 | C20 | 0.6° | 0.0° |
| C23 | N18 | N19 | C7 | 177.4° | 180.0° |
| C23 | N18 | C7 | N6 | 2.9° | 0.0° |
| C23 | N18 | C7 | C8 | 178.1° | 180.0° |
| C23 | N18 | N19 | H19 | 179.4° | 180.0° |
| N22 | C20 | N21 | N19 | 179.3° | 180.0° |
| N22 | C20 | N19 | N18 | 0.0° | 0.0° |
| N22 | C20 | N21 | H21 | 0.0° | 0.0° |
| N22 | C20 | N19 | H19 | 180.0° | 180.0° |
| N21 | C20 | N19 | N18 | 179.4° | 180.0° |
| N21 | C20 | N19 | H19 | 0.6° | 0.0° |
| C20 | N19 | N18 | H19 | 180.0° | 180.0° |
| C20 | N19 | N18 | C7 | 178.0° | 180.0° |
| N19 | C20 | N21 | H21 | 179.3° | 180.0° |
| N19 | N18 | C7 | N6 | 179.9° | 179.9° |
| N19 | N18 | C7 | C8 | 4.6° | 0.0° |
| N18 | C7 | N6 | C8 | 175.3° | 179.9° |
| N18 | C7 | C8 | C9 | 76.6° | 180.0° |
| C7 | N18 | N19 | H19 | 2.0° | 0.0° |
| N18 | C7 | C8 | H81C | 164.6° | 60.0° |
| N18 | C7 | C8 | H82C | 42.3° | 60.0° |
| N6 | C7 | C8 | C9 | 98.7° | 0.1° |
| N6 | C7 | C8 | H81C | 20.2° | 120.0° |
| N6 | C7 | C8 | H82C | 142.5° | 119.9° |
| C7 | C8 | C9 | H81C | 118.9° | 119.9° |
| C7 | C8 | C9 | H82C | 118.9° | 120.0° |
| C7 | C8 | C9 | C17 | 118.0° | 90.0° |
| C7 | C8 | C9 | C10 | 60.8° | 90.3° |
| C7 | C8 | H81C | H82C | 123.3° | 120.0° |
| C8 | C9 | C17 | C10 | 178.8° | 179.7° |
| C8 | C9 | C17 | C16 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 179.3° | 179.8° |
| C9 | C8 | H81C | H82C | 123.3° | 120.0° |
| C8 | C9 | C17 | H17 | 0.6° | 0.0° |
| C8 | C9 | C10 | H10 | 0.7° | 0.0° |
| C9 | C17 | C16 | H17 | 180.0° | 179.9° |
| C9 | C17 | C16 | C15 | 0.4° | 0.1° |
| C17 | C9 | C10 | C11 | 0.6° | 0.5° |
| C17 | C9 | C8 | H81C | 123.2° | 29.9° |
| C17 | C9 | C8 | H82C | 0.9° | 150.0° |
| C17 | C9 | C10 | H10 | 179.5° | 179.7° |
| C9 | C17 | C16 | H16 | 179.6° | 180.0° |
| C10 | C9 | C17 | C16 | 0.6° | 0.3° |
| C9 | C10 | C11 | C15 | 0.3° | 0.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | O12 | 179.7° | 179.8° |
| C10 | C9 | C8 | H81C | 58.1° | 149.8° |
| C10 | C9 | C8 | H82C | 179.6° | 29.7° |
| C10 | C9 | C17 | H17 | 179.4° | 179.8° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C11 | 0.1° | 0.1° |
| C17 | C16 | C15 | O14 | 179.6° | 179.9° |
| C16 | C15 | C11 | O14 | 179.6° | 180.0° |
| C16 | C15 | C11 | C10 | 0.1° | 0.2° |
| C16 | C15 | C11 | O12 | 179.9° | 180.0° |
| C16 | C15 | O14 | C13 | 175.6° | 162.8° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C15 | C11 | C10 | O12 | 180.0° | 179.8° |
| C11 | C15 | O14 | C13 | 3.9° | 17.2° |
| C15 | C11 | O12 | C13 | 4.5° | 17.3° |
| C15 | C11 | C10 | H10 | 179.7° | 179.7° |
| C11 | C15 | C16 | H16 | 179.9° | 180.0° |
| O14 | C15 | C11 | C10 | 179.6° | 179.8° |
| O14 | C15 | C11 | O12 | 0.4° | 0.0° |
| C15 | O14 | C13 | O12 | 6.5° | 27.1° |
| O14 | C15 | C16 | H16 | 0.4° | 0.0° |
| C15 | O14 | C13 | H131 | 113.0° | 145.6° |
| C15 | O14 | C13 | H132 | 126.0° | 91.5° |
| C10 | C11 | O12 | C13 | 175.5° | 162.5° |
| C11 | O12 | C13 | O14 | 6.7° | 27.1° |
| O12 | C11 | C10 | H10 | 0.3° | 0.0° |
| C11 | O12 | C13 | H131 | 112.7° | 145.7° |
| C11 | O12 | C13 | H132 | 126.2° | 91.4° |
| O14 | C13 | O12 | H131 | 119.5° | 118.5° |
| O14 | C13 | O12 | H132 | 119.5° | 118.5° |
| O14 | C13 | H131 | H132 | 121.6° | 122.8° |
| O12 | C13 | H131 | H132 | 121.6° | 122.9° |
| H26 | N26 | C27 | H271 | 79.9° | 120.0° |
| H26 | N26 | C27 | H272 | 158.6° | 120.0° |
| H271 | C27 | C28 | H281 | 169.2° | 65.1° |
| H271 | C27 | C28 | H282 | 71.4° | 174.9° |
| H272 | C27 | C28 | H281 | 47.7° | 55.0° |
| H272 | C27 | C28 | H282 | 167.0° | 65.0° |
| H281 | C28 | O29 | H29 | 59.7° | 60.0° |
| H282 | C28 | O29 | H29 | 59.7° | 60.0° |
| H17 | C17 | C16 | H16 | 0.4° | 0.1° |
