XIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.35Å | 1.33Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | O4 | sing | 1.45Å | 1.45Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C2 | sing | 1.51Å | 1.54Å | |
| C20 | O5 | doub | 1.21Å | 1.24Å | |
| C20 | O6 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C9 | O2 | sing | 1.36Å | 1.36Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| C12 | O3 | doub | 1.21Å | 1.21Å | |
| C12 | O4 | sing | 1.35Å | 1.35Å | |
| C14 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| O6 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 137.3° | 120.0° |
| N1 | C2 | C20 | 112.6° | 109.5° |
| N1 | C2 | C1 | 110.8° | 109.4° |
| C2 | N1 | H5 | 111.3° | 120.0° |
| N1 | C2 | H4 | 108.9° | 109.5° |
| N1 | C3 | C4 | 116.2° | 120.0° |
| N1 | C3 | O1 | 122.8° | 120.0° |
| C3 | N1 | H5 | 111.3° | 120.0° |
| C5 | C4 | C3 | 108.9° | 109.5° |
| C5 | C4 | N2 | 110.9° | 109.5° |
| C4 | C5 | C6 | 111.3° | 109.5° |
| C5 | C4 | H6 | 108.3° | 109.5° |
| C4 | C5 | H7 | 109.0° | 109.5° |
| C4 | C5 | H8 | 109.0° | 109.5° |
| C3 | C4 | N2 | 110.7° | 109.5° |
| C4 | C3 | O1 | 121.0° | 120.0° |
| C3 | C4 | H6 | 108.4° | 109.5° |
| C4 | N2 | C12 | 123.0° | 120.0° |
| N2 | C4 | H6 | 109.4° | 109.4° |
| C4 | N2 | H14 | 118.5° | 120.0° |
| C5 | C6 | C7 | 120.8° | 119.9° |
| C5 | C6 | C11 | 121.1° | 120.0° |
| C6 | C5 | H7 | 109.0° | 109.5° |
| C6 | C5 | H8 | 109.0° | 109.4° |
| C7 | C6 | C11 | 118.1° | 120.1° |
| C6 | C7 | C8 | 121.4° | 120.1° |
| C6 | C7 | H9 | 119.3° | 120.0° |
| C6 | C11 | C10 | 121.1° | 120.1° |
| C6 | C11 | H13 | 119.4° | 120.0° |
| C7 | C8 | C9 | 119.7° | 119.9° |
| C8 | C7 | H9 | 119.3° | 119.9° |
| C7 | C8 | H10 | 120.1° | 120.1° |
| C8 | C9 | C10 | 119.9° | 119.9° |
| C8 | C9 | O2 | 119.5° | 120.1° |
| C9 | C8 | H10 | 120.2° | 120.0° |
| C9 | C10 | C11 | 119.8° | 119.9° |
| C10 | C9 | O2 | 120.6° | 120.0° |
| C9 | C10 | H12 | 120.1° | 120.0° |
| C11 | C10 | H12 | 120.1° | 120.0° |
| C10 | C11 | H13 | 119.5° | 120.0° |
| O4 | C13 | C14 | 112.5° | 109.5° |
| C13 | O4 | C12 | 116.7° | 117.0° |
| O4 | C13 | H15 | 108.7° | 109.5° |
| O4 | C13 | H16 | 108.7° | 109.4° |
| C13 | C14 | C15 | 121.6° | 120.0° |
| C13 | C14 | C19 | 119.7° | 120.0° |
| C14 | C13 | H15 | 108.7° | 109.5° |
| C14 | C13 | H16 | 108.7° | 109.5° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C15 | C14 | C19 | 118.7° | 120.0° |
| C14 | C15 | H17 | 119.8° | 119.9° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H17 | 119.7° | 120.1° |
| C15 | C16 | H18 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H19 | 120.1° | 120.0° |
| C17 | C16 | H18 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C18 | C17 | H19 | 120.1° | 120.0° |
| C17 | C18 | H20 | 119.9° | 120.0° |
| C2 | C20 | O5 | 117.0° | 120.0° |
| C2 | C20 | O6 | 117.7° | 119.9° |
| C20 | C2 | C1 | 108.5° | 109.5° |
| C20 | C2 | H4 | 107.8° | 109.5° |
| O5 | C20 | O6 | 125.3° | 120.0° |
| C20 | O6 | H22 | 109.5° | 116.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C1 | C2 | H4 | 108.0° | 109.4° |
| C9 | O2 | H11 | 109.5° | 114.0° |
| N2 | C12 | O3 | 125.0° | 120.1° |
| N2 | C12 | O4 | 111.2° | 120.0° |
| C12 | N2 | H14 | 118.5° | 120.0° |
| O3 | C12 | O4 | 123.9° | 120.0° |
| C14 | C19 | C18 | 120.6° | 120.0° |
| C14 | C19 | H21 | 119.7° | 120.0° |
| C19 | C18 | H20 | 119.9° | 120.0° |
| C18 | C19 | H21 | 119.7° | 120.0° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H15 | C13 | H16 | 109.4° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | H5 | 180.0° | 179.9° |
| C2 | N1 | C3 | C4 | 124.3° | 180.0° |
| N1 | C2 | C20 | C1 | 123.1° | 120.0° |
| N1 | C2 | C20 | H4 | 120.2° | 120.0° |
| N1 | C2 | C20 | O5 | 106.6° | 0.0° |
| N1 | C2 | C20 | O6 | 73.5° | 180.0° |
| N1 | C2 | C1 | H4 | 119.2° | 119.9° |
| C2 | N1 | C3 | O1 | 55.4° | 0.1° |
| N1 | C2 | C1 | H3 | 180.0° | 60.0° |
| N1 | C2 | C1 | H1 | 60.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 180.0° |
| N1 | C3 | C4 | C5 | 73.4° | 60.0° |
| N1 | C3 | C4 | O1 | 179.7° | 179.9° |
| N1 | C3 | C4 | N2 | 164.3° | 180.0° |
| C3 | N1 | C2 | C20 | 160.8° | 155.0° |
| C3 | N1 | C2 | C1 | 39.0° | 85.0° |
| N1 | C3 | C4 | H6 | 44.3° | 60.1° |
| C3 | N1 | C2 | H4 | 79.7° | 34.9° |
| C5 | C4 | C3 | N2 | 122.2° | 120.0° |
| C5 | C4 | C3 | H6 | 117.7° | 120.1° |
| C5 | C4 | N2 | H6 | 119.5° | 120.0° |
| C4 | C5 | C6 | H7 | 120.3° | 120.1° |
| C4 | C5 | C6 | H8 | 120.3° | 120.0° |
| C4 | C5 | C6 | C7 | 84.6° | 90.0° |
| C4 | C5 | C6 | C11 | 94.4° | 90.2° |
| C5 | C4 | C3 | O1 | 106.9° | 119.9° |
| C5 | C4 | N2 | C12 | 127.9° | 155.0° |
| C4 | C5 | H7 | H8 | 119.1° | 120.0° |
| C5 | C4 | N2 | H14 | 52.1° | 25.0° |
| C3 | C4 | N2 | H6 | 119.5° | 119.9° |
| C3 | C4 | C5 | C6 | 173.1° | 175.0° |
| C3 | C4 | N2 | C12 | 111.1° | 85.0° |
| C4 | C3 | N1 | H5 | 55.7° | 0.1° |
| C3 | C4 | C5 | H7 | 52.8° | 65.0° |
| C3 | C4 | C5 | H8 | 66.6° | 55.0° |
| C3 | C4 | N2 | H14 | 69.0° | 95.1° |
| N2 | C4 | C5 | C6 | 51.0° | 65.0° |
| N2 | C4 | C3 | O1 | 15.4° | 0.1° |
| C4 | N2 | C12 | H14 | 180.0° | 180.0° |
| C4 | N2 | C12 | O3 | 2.3° | 0.1° |
| C4 | N2 | C12 | O4 | 177.0° | 180.0° |
| N2 | C4 | C5 | H7 | 69.3° | 55.0° |
| N2 | C4 | C5 | H8 | 171.3° | 175.0° |
| C5 | C6 | C7 | C11 | 179.1° | 179.8° |
| C5 | C6 | C7 | C8 | 179.3° | 180.0° |
| C5 | C6 | C11 | C10 | 179.4° | 180.0° |
| C6 | C5 | C4 | H6 | 69.1° | 54.9° |
| C6 | C5 | H7 | H8 | 119.2° | 119.9° |
| C5 | C6 | C7 | H9 | 0.7° | 0.1° |
| C5 | C6 | C11 | H13 | 0.6° | 0.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C11 | C10 | 0.4° | 0.2° |
| C7 | C6 | C5 | H7 | 35.7° | 30.1° |
| C7 | C6 | C5 | H8 | 155.1° | 150.1° |
| C6 | C7 | C8 | H10 | 179.9° | 180.0° |
| C7 | C6 | C11 | H13 | 179.6° | 179.8° |
| C11 | C6 | C7 | C8 | 0.3° | 0.2° |
| C6 | C11 | C10 | C9 | 0.1° | 0.1° |
| C6 | C11 | C10 | H13 | 180.0° | 179.9° |
| C11 | C6 | C5 | H7 | 145.3° | 149.7° |
| C11 | C6 | C5 | H8 | 25.9° | 29.8° |
| C11 | C6 | C7 | H9 | 179.7° | 179.7° |
| C6 | C11 | C10 | H12 | 179.8° | 179.8° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C7 | C8 | C9 | O2 | 179.8° | 180.0° |
| C8 | C9 | C10 | O2 | 179.4° | 179.7° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C8 | C7 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H12 | 179.8° | 180.0° |
| C8 | C9 | O2 | H11 | 180.0° | 90.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C10 | C9 | C8 | H10 | 179.7° | 179.7° |
| C10 | C9 | O2 | H11 | 0.6° | 89.8° |
| C9 | C10 | C11 | H13 | 179.9° | 180.0° |
| C11 | C10 | C9 | O2 | 179.7° | 179.9° |
| O4 | C13 | C14 | H15 | 120.5° | 120.0° |
| O4 | C13 | C14 | H16 | 120.5° | 120.0° |
| O4 | C13 | C14 | C15 | 18.8° | 89.8° |
| C13 | O4 | C12 | N2 | 66.8° | 180.0° |
| C13 | O4 | C12 | O3 | 113.8° | 0.0° |
| O4 | C13 | C14 | C19 | 162.2° | 90.0° |
| O4 | C13 | H15 | H16 | 118.6° | 119.9° |
| C13 | C14 | C15 | C19 | 179.0° | 179.7° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C14 | C13 | O4 | C12 | 86.3° | 180.0° |
| C13 | C14 | C19 | C18 | 179.6° | 180.0° |
| C14 | C13 | H15 | H16 | 118.6° | 120.0° |
| C13 | C14 | C15 | H17 | 0.2° | 0.0° |
| C13 | C14 | C19 | H21 | 0.4° | 0.1° |
| C14 | C15 | C16 | H17 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.2° | 0.0° |
| C15 | C14 | C19 | C18 | 0.5° | 0.2° |
| C15 | C14 | C13 | H15 | 101.7° | 30.3° |
| C15 | C14 | C13 | H16 | 139.3° | 150.3° |
| C14 | C15 | C16 | H18 | 178.8° | 180.0° |
| C15 | C14 | C19 | H21 | 179.5° | 179.7° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.2° |
| C16 | C15 | C14 | C19 | 1.2° | 0.3° |
| C15 | C16 | C17 | H19 | 179.5° | 180.0° |
| C16 | C17 | C18 | H19 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C17 | C16 | C15 | H17 | 178.8° | 180.0° |
| C16 | C17 | C18 | H20 | 179.8° | 179.8° |
| C17 | C18 | C19 | C14 | 0.2° | 0.0° |
| C17 | C18 | C19 | H20 | 180.0° | 179.9° |
| C18 | C17 | C16 | H18 | 179.5° | 179.7° |
| C17 | C18 | C19 | H21 | 179.8° | 180.0° |
| C2 | C20 | O5 | O6 | 179.9° | 180.0° |
| C20 | C2 | C1 | H4 | 116.6° | 120.1° |
| C20 | C2 | N1 | H5 | 19.2° | 25.0° |
| C20 | C2 | C1 | H3 | 55.8° | 60.0° |
| C20 | C2 | C1 | H1 | 64.2° | 180.0° |
| C20 | C2 | C1 | H2 | 175.8° | 60.0° |
| C2 | C20 | O6 | H22 | 179.9° | 180.0° |
| O5 | C20 | C2 | C1 | 130.3° | 120.0° |
| O5 | C20 | C2 | H4 | 13.6° | 120.0° |
| O5 | C20 | O6 | H22 | 0.0° | 0.0° |
| O6 | C20 | C2 | C1 | 49.6° | 60.0° |
| O6 | C20 | C2 | H4 | 166.3° | 60.0° |
| C1 | C2 | N1 | H5 | 141.0° | 95.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 119.9° | 120.0° |
| O1 | C3 | N1 | H5 | 124.6° | 180.0° |
| O1 | C3 | C4 | H6 | 135.4° | 120.0° |
| O2 | C9 | C8 | H10 | 0.3° | 0.0° |
| O2 | C9 | C10 | H12 | 0.4° | 0.3° |
| N2 | C12 | O3 | O4 | 179.2° | 179.9° |
| C12 | N2 | C4 | H6 | 8.4° | 35.0° |
| O3 | C12 | N2 | H14 | 177.6° | 180.0° |
| C12 | O4 | C13 | H15 | 153.2° | 59.9° |
| C12 | O4 | C13 | H16 | 34.2° | 60.0° |
| O4 | C12 | N2 | H14 | 3.0° | 0.0° |
| C14 | C19 | C18 | H21 | 180.0° | 179.9° |
| C19 | C14 | C13 | H15 | 77.4° | 150.0° |
| C19 | C14 | C13 | H16 | 41.7° | 30.0° |
| C19 | C14 | C15 | H17 | 178.8° | 179.8° |
| C14 | C19 | C18 | H20 | 179.8° | 180.0° |
| C19 | C18 | C17 | H19 | 179.8° | 180.0° |
| H5 | N1 | C2 | H4 | 100.4° | 145.0° |
| H6 | C4 | C5 | H7 | 170.6° | 175.0° |
| H6 | C4 | C5 | H8 | 51.2° | 65.0° |
| H6 | C4 | N2 | H14 | 171.6° | 145.0° |
| H9 | C7 | C8 | H10 | 0.1° | 0.0° |
| H12 | C10 | C11 | H13 | 0.2° | 0.3° |
| H17 | C15 | C16 | H18 | 1.2° | 0.0° |
| H19 | C17 | C16 | H18 | 0.5° | 0.0° |
| H19 | C17 | C18 | H20 | 0.2° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 60.8° | 179.9° |
| H1 | C1 | C2 | H4 | 179.1° | 60.0° |
| H2 | C1 | C2 | H4 | 59.2° | 60.0° |
| H20 | C18 | C19 | H21 | 0.2° | 0.1° |
