IXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C8 | doub | 1.22Å | 1.22Å | |
| O4 | C11 | doub | 1.21Å | 1.19Å | |
| C8 | C6 | sing | 1.48Å | 1.49Å | |
| C8 | N2 | sing | 1.35Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C17 | sing | 1.40Å | 1.42Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| C11 | O3 | sing | 1.34Å | 1.18Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C12 | C10 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.32Å | |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.5° | 120.1° |
| C5 | C4 | C3 | 120.2° | 120.3° |
| C5 | C4 | H7 | 119.9° | 119.8° |
| C4 | C5 | H8 | 119.8° | 119.9° |
| C5 | C6 | C8 | 118.8° | 120.1° |
| C5 | C6 | C7 | 119.2° | 119.9° |
| C6 | C5 | H8 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.1° |
| C4 | C3 | H6 | 119.9° | 120.0° |
| C3 | C4 | H7 | 119.9° | 119.8° |
| O2 | C8 | C6 | 119.9° | 120.0° |
| O2 | C8 | N2 | 120.8° | 120.0° |
| O4 | C11 | O3 | 122.4° | 120.0° |
| O4 | C11 | C10 | 119.0° | 120.0° |
| C6 | C8 | N2 | 119.3° | 120.0° |
| C8 | C6 | C7 | 121.9° | 120.1° |
| C8 | N2 | C17 | 124.5° | 124.9° |
| C8 | N2 | C9 | 124.2° | 124.9° |
| C6 | C7 | C2 | 120.6° | 119.7° |
| C6 | C7 | H9 | 119.7° | 120.1° |
| C3 | C2 | C7 | 119.3° | 119.9° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C2 | C3 | H6 | 119.9° | 119.9° |
| C17 | N2 | C9 | 111.2° | 110.1° |
| N2 | C17 | C16 | 129.1° | 129.3° |
| N2 | C17 | C12 | 109.2° | 111.6° |
| N2 | C9 | C10 | 103.3° | 105.0° |
| N2 | C9 | H10 | 111.0° | 110.4° |
| N2 | C9 | H11 | 111.0° | 110.4° |
| O3 | C11 | C10 | 118.6° | 120.0° |
| C11 | O3 | H14 | 109.5° | 117.0° |
| C11 | C10 | C9 | 111.8° | 110.4° |
| C11 | C10 | C12 | 107.5° | 110.4° |
| C11 | C10 | H1 | 110.9° | 110.4° |
| C17 | C16 | C15 | 117.6° | 120.3° |
| C16 | C17 | C12 | 121.7° | 119.1° |
| C17 | C16 | H5 | 121.2° | 119.9° |
| C16 | C15 | C14 | 121.2° | 120.2° |
| C16 | C15 | H4 | 119.4° | 119.9° |
| C15 | C16 | H5 | 121.2° | 119.9° |
| C17 | C12 | C10 | 109.7° | 108.5° |
| C17 | C12 | C13 | 120.2° | 120.5° |
| C15 | C14 | C13 | 120.5° | 119.9° |
| C15 | C14 | H3 | 119.7° | 120.1° |
| C14 | C15 | H4 | 119.4° | 119.9° |
| C7 | C2 | C1 | 120.6° | 120.1° |
| C2 | C7 | H9 | 119.7° | 120.2° |
| C2 | C1 | N1 | 117.9° | 120.1° |
| C2 | C1 | O1 | 120.2° | 120.0° |
| C9 | C10 | C12 | 104.8° | 104.7° |
| C9 | C10 | H1 | 110.6° | 110.4° |
| C10 | C9 | H10 | 111.0° | 110.3° |
| C10 | C9 | H11 | 111.0° | 110.3° |
| C10 | C12 | C13 | 130.1° | 131.0° |
| C12 | C10 | H1 | 111.0° | 110.4° |
| C12 | C13 | C14 | 118.8° | 120.1° |
| C12 | C13 | H2 | 120.6° | 119.9° |
| C14 | C13 | H2 | 120.6° | 119.9° |
| C13 | C14 | H3 | 119.7° | 120.1° |
| N1 | C1 | O1 | 122.0° | 120.0° |
| C1 | N1 | H12 | 120.0° | 120.0° |
| C1 | N1 | H13 | 120.0° | 120.0° |
| H10 | C9 | H11 | 109.5° | 110.3° |
| H12 | N1 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C5 | C4 | C3 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C8 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.3° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H6 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.1° |
| C5 | C6 | C8 | O2 | 59.2° | 172.0° |
| C5 | C6 | C8 | C7 | 178.2° | 179.8° |
| C5 | C6 | C8 | N2 | 119.6° | 8.0° |
| C5 | C6 | C7 | C2 | 1.3° | 0.6° |
| C6 | C5 | C4 | H7 | 179.2° | 180.0° |
| C5 | C6 | C7 | H9 | 178.7° | 180.0° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.2° | 0.2° |
| C4 | C3 | C2 | C1 | 179.9° | 179.9° |
| C3 | C4 | C5 | H8 | 179.2° | 179.9° |
| O2 | C8 | C6 | N2 | 178.8° | 180.0° |
| O2 | C8 | C6 | C7 | 119.0° | 7.8° |
| O2 | C8 | N2 | C17 | 18.8° | 5.5° |
| O2 | C8 | N2 | C9 | 160.4° | 174.3° |
| O4 | C11 | O3 | C10 | 178.9° | 179.9° |
| O4 | C11 | C10 | C9 | 27.2° | 1.6° |
| O4 | C11 | C10 | C12 | 87.3° | 116.9° |
| O4 | C11 | C10 | H1 | 151.2° | 120.8° |
| O4 | C11 | O3 | H14 | 0.0° | 0.1° |
| C6 | C8 | N2 | C17 | 162.5° | 174.5° |
| C6 | C8 | N2 | C9 | 18.3° | 5.7° |
| C8 | C6 | C7 | C2 | 179.5° | 179.7° |
| C8 | C6 | C5 | H8 | 0.4° | 0.0° |
| C8 | C6 | C7 | H9 | 0.5° | 0.3° |
| N2 | C8 | C6 | C7 | 62.2° | 172.3° |
| C8 | N2 | C17 | C9 | 179.3° | 179.8° |
| C8 | N2 | C17 | C16 | 8.7° | 0.1° |
| C8 | N2 | C17 | C12 | 171.2° | 180.0° |
| C8 | N2 | C9 | C10 | 166.5° | 180.0° |
| C8 | N2 | C9 | H10 | 74.5° | 61.1° |
| C8 | N2 | C9 | H11 | 47.5° | 61.2° |
| C6 | C7 | C2 | C3 | 0.8° | 0.5° |
| C6 | C7 | C2 | H9 | 180.0° | 179.4° |
| C6 | C7 | C2 | C1 | 179.3° | 179.7° |
| C7 | C6 | C5 | H8 | 178.7° | 179.8° |
| C3 | C2 | C7 | C1 | 179.9° | 179.7° |
| C3 | C2 | C1 | N1 | 17.1° | 0.2° |
| C3 | C2 | C1 | O1 | 162.4° | 180.0° |
| C2 | C3 | C4 | H7 | 179.8° | 180.0° |
| C3 | C2 | C7 | H9 | 179.2° | 180.0° |
| N2 | C17 | C16 | C12 | 179.8° | 179.9° |
| N2 | C17 | C16 | C15 | 179.7° | 179.9° |
| C17 | N2 | C9 | C10 | 12.8° | 0.1° |
| N2 | C17 | C12 | C10 | 0.5° | 0.1° |
| N2 | C17 | C12 | C13 | 179.5° | 180.0° |
| N2 | C17 | C16 | H5 | 0.3° | 0.0° |
| C17 | N2 | C9 | H10 | 106.2° | 118.7° |
| C17 | N2 | C9 | H11 | 131.8° | 119.0° |
| N2 | C9 | C10 | C11 | 103.9° | 119.0° |
| C9 | N2 | C17 | C16 | 172.0° | 179.9° |
| C9 | N2 | C17 | C12 | 8.1° | 0.1° |
| N2 | C9 | C10 | H10 | 119.0° | 119.0° |
| N2 | C9 | C10 | H11 | 119.0° | 119.0° |
| N2 | C9 | C10 | C12 | 12.3° | 0.1° |
| N2 | C9 | C10 | H1 | 132.0° | 118.7° |
| N2 | C9 | H10 | H11 | 122.8° | 122.3° |
| O3 | C11 | C10 | C9 | 153.9° | 178.3° |
| O3 | C11 | C10 | C12 | 91.6° | 63.0° |
| O3 | C11 | C10 | H1 | 29.9° | 59.3° |
| C11 | C10 | C12 | C17 | 110.8° | 118.9° |
| C11 | C10 | C9 | C12 | 116.2° | 118.9° |
| C11 | C10 | C9 | H1 | 124.2° | 122.3° |
| C11 | C10 | C12 | H1 | 121.5° | 122.3° |
| C11 | C10 | C12 | C13 | 68.1° | 61.1° |
| C11 | C10 | C9 | H10 | 137.1° | 0.0° |
| C11 | C10 | C9 | H11 | 15.1° | 122.1° |
| C10 | C11 | O3 | H14 | 178.9° | 180.0° |
| C17 | C16 | C15 | H5 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C12 | C10 | 179.3° | 180.0° |
| C16 | C17 | C12 | C13 | 0.3° | 0.0° |
| C17 | C16 | C15 | H4 | 179.9° | 180.0° |
| C15 | C16 | C17 | C12 | 0.2° | 0.0° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H3 | 179.7° | 179.9° |
| C17 | C12 | C10 | C9 | 8.3° | 0.0° |
| C17 | C12 | C10 | C13 | 178.9° | 180.0° |
| C17 | C12 | C13 | C14 | 0.4° | 0.0° |
| C17 | C12 | C10 | H1 | 127.7° | 118.8° |
| C17 | C12 | C13 | H2 | 179.6° | 180.0° |
| C12 | C17 | C16 | H5 | 179.8° | 179.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C15 | C14 | C13 | H2 | 179.6° | 180.0° |
| C14 | C15 | C16 | H5 | 179.9° | 179.9° |
| C7 | C2 | C1 | N1 | 162.8° | 179.9° |
| C7 | C2 | C1 | O1 | 17.7° | 0.3° |
| C7 | C2 | C3 | H6 | 179.8° | 179.7° |
| C2 | C1 | N1 | O1 | 179.5° | 179.8° |
| C1 | C2 | C3 | H6 | 0.1° | 0.0° |
| C1 | C2 | C7 | H9 | 0.7° | 0.3° |
| C2 | C1 | N1 | H12 | 179.5° | 179.7° |
| C2 | C1 | N1 | H13 | 0.5° | 0.2° |
| C9 | C10 | C12 | H1 | 119.4° | 118.8° |
| C9 | C10 | C12 | C13 | 172.8° | 180.0° |
| C10 | C9 | H10 | H11 | 122.9° | 122.0° |
| C10 | C12 | C13 | C14 | 179.2° | 180.0° |
| C10 | C12 | C13 | H2 | 0.8° | 0.0° |
| C12 | C10 | C9 | H10 | 106.7° | 118.9° |
| C12 | C10 | C9 | H11 | 131.3° | 119.0° |
| C12 | C13 | C14 | H2 | 180.0° | 179.9° |
| C13 | C12 | C10 | H1 | 53.4° | 61.2° |
| C12 | C13 | C14 | H3 | 179.6° | 179.9° |
| C13 | C14 | C15 | H4 | 179.7° | 179.9° |
| C1 | N1 | H12 | H13 | 180.0° | 180.0° |
| O1 | C1 | N1 | H12 | 0.0° | 0.0° |
| O1 | C1 | N1 | H13 | 180.0° | 180.0° |
| H1 | C10 | C9 | H10 | 13.0° | 122.3° |
| H1 | C10 | C9 | H11 | 109.0° | 0.3° |
| H2 | C13 | C14 | H3 | 0.4° | 0.1° |
| H3 | C14 | C15 | H4 | 0.2° | 0.1° |
| H4 | C15 | C16 | H5 | 0.1° | 0.0° |
| H6 | C3 | C4 | H7 | 0.2° | 0.1° |
| H7 | C4 | C5 | H8 | 0.8° | 0.0° |
