I1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| O25 | N24 | doub | 1.22Å | 1.30Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| O26 | N24 | sing | 1.22Å | 1.21Å | |
| N24 | C23 | sing | 1.48Å | 1.44Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C18 | C02 | sing | 1.48Å | 1.52Å | |
| O17 | N16 | sing | 1.42Å | 1.34Å | |
| C15 | C14 | sing | 1.48Å | 1.47Å | |
| C15 | N16 | doub | 1.29Å | 1.28Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N09 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N09 | C08 | sing | 1.46Å | 1.47Å | |
| N09 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.47Å | |
| C02 | O01 | doub | 1.22Å | 1.23Å | |
| N03 | C04 | sing | 1.47Å | 1.43Å | |
| C07 | C06 | sing | 1.53Å | 1.49Å | |
| C06 | C05 | sing | 1.53Å | 1.50Å | |
| C05 | C04 | sing | 1.53Å | 1.48Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| O17 | H19 | sing | 0.97Å | 0.95Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C05 | H22 | sing | 1.09Å | 1.10Å | |
| C06 | H23 | sing | 1.09Å | 1.10Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å | |
| C08 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 117.0° | 119.9° |
| C22 | C21 | C23 | 123.4° | 119.8° |
| C21 | C22 | H6 | 109.5° | 109.5° |
| C21 | C22 | H7 | 109.5° | 109.4° |
| C21 | C22 | H8 | 109.4° | 109.4° |
| O25 | N24 | O26 | 117.9° | 120.0° |
| O25 | N24 | C23 | 123.4° | 120.0° |
| C20 | C21 | C23 | 119.7° | 120.3° |
| C21 | C20 | C19 | 120.4° | 120.1° |
| C21 | C20 | H5 | 119.8° | 120.0° |
| C21 | C23 | N24 | 123.3° | 119.9° |
| C21 | C23 | C27 | 119.5° | 120.1° |
| O26 | N24 | C23 | 118.7° | 120.0° |
| N24 | C23 | C27 | 117.2° | 119.9° |
| C20 | C19 | C18 | 120.6° | 119.9° |
| C19 | C20 | H5 | 119.8° | 119.9° |
| C20 | C19 | H20 | 119.7° | 120.1° |
| C23 | C27 | C18 | 120.5° | 119.8° |
| C23 | C27 | H21 | 119.7° | 120.1° |
| C19 | C18 | C27 | 119.3° | 119.7° |
| C19 | C18 | C02 | 118.2° | 120.1° |
| C18 | C19 | H20 | 119.7° | 120.1° |
| C27 | C18 | C02 | 122.5° | 120.1° |
| C18 | C27 | H21 | 119.7° | 120.0° |
| C18 | C02 | N03 | 118.6° | 120.0° |
| C18 | C02 | O01 | 122.7° | 120.0° |
| O17 | N16 | C15 | 114.0° | 120.1° |
| N16 | O17 | H19 | 109.5° | 114.0° |
| C14 | C15 | N16 | 116.5° | 120.1° |
| C15 | C14 | C13 | 120.0° | 119.7° |
| C15 | C14 | N09 | 120.6° | 119.8° |
| C14 | C15 | H3 | 121.8° | 120.0° |
| N16 | C15 | H3 | 121.7° | 119.9° |
| C14 | C13 | C12 | 119.0° | 119.0° |
| C13 | C14 | N09 | 119.4° | 120.5° |
| C14 | C13 | H2 | 120.5° | 120.5° |
| C13 | C12 | C11 | 120.1° | 118.5° |
| C12 | C13 | H2 | 120.5° | 120.5° |
| C13 | C12 | H17 | 120.0° | 120.7° |
| C14 | N09 | C08 | 120.8° | 119.2° |
| C14 | N09 | C10 | 122.7° | 121.6° |
| C12 | C11 | C10 | 118.6° | 119.4° |
| C12 | C11 | H16 | 120.7° | 120.3° |
| C11 | C12 | H17 | 119.9° | 120.8° |
| C08 | N09 | C10 | 116.6° | 119.2° |
| N09 | C08 | C07 | 116.0° | 109.5° |
| N09 | C08 | H15 | 107.8° | 109.5° |
| N09 | C08 | H25 | 107.8° | 109.5° |
| N09 | C10 | C11 | 120.3° | 120.9° |
| N09 | C10 | H1 | 119.8° | 119.5° |
| C08 | C07 | C06 | 117.7° | 109.5° |
| C08 | C07 | H14 | 107.4° | 109.5° |
| C07 | C08 | H15 | 107.8° | 109.5° |
| C08 | C07 | H24 | 107.4° | 109.5° |
| C07 | C08 | H25 | 107.8° | 109.5° |
| C11 | C10 | H1 | 119.9° | 119.6° |
| C10 | C11 | H16 | 120.7° | 120.3° |
| N03 | C02 | O01 | 118.6° | 120.0° |
| C02 | N03 | C04 | 117.5° | 120.0° |
| C02 | N03 | H9 | 121.3° | 120.1° |
| N03 | C04 | C05 | 114.2° | 109.5° |
| C04 | N03 | H9 | 121.3° | 119.9° |
| N03 | C04 | H10 | 108.3° | 109.5° |
| N03 | C04 | H11 | 108.3° | 109.4° |
| C07 | C06 | C05 | 116.5° | 109.5° |
| C07 | C06 | H13 | 107.7° | 109.5° |
| C06 | C07 | H14 | 107.4° | 109.4° |
| C07 | C06 | H23 | 107.7° | 109.5° |
| C06 | C07 | H24 | 107.4° | 109.4° |
| C06 | C05 | C04 | 115.3° | 109.5° |
| C06 | C05 | H12 | 108.0° | 109.5° |
| C05 | C06 | H13 | 107.7° | 109.5° |
| C06 | C05 | H22 | 108.0° | 109.5° |
| C05 | C06 | H23 | 107.7° | 109.5° |
| C05 | C04 | H10 | 108.3° | 109.5° |
| C05 | C04 | H11 | 108.3° | 109.4° |
| C04 | C05 | H12 | 108.0° | 109.5° |
| C04 | C05 | H22 | 108.0° | 109.4° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.5° | 109.4° |
| H12 | C05 | H22 | 109.5° | 109.4° |
| H13 | C06 | H23 | 109.5° | 109.4° |
| H14 | C07 | H24 | 109.5° | 109.5° |
| H15 | C08 | H25 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | C23 | 179.6° | 179.6° |
| C22 | C21 | C23 | N24 | 0.3° | 0.1° |
| C22 | C21 | C20 | C19 | 179.7° | 180.0° |
| C22 | C21 | C23 | C27 | 179.8° | 180.0° |
| C22 | C21 | C20 | H5 | 0.3° | 0.1° |
| C21 | C22 | H6 | H7 | 120.0° | 120.0° |
| C21 | C22 | H6 | H8 | 120.0° | 119.9° |
| C21 | C22 | H7 | H8 | 120.0° | 119.9° |
| O25 | N24 | C23 | C21 | 48.0° | 143.1° |
| O25 | N24 | O26 | C23 | 179.6° | 180.0° |
| O25 | N24 | C23 | C27 | 132.5° | 36.8° |
| C20 | C21 | C23 | N24 | 179.3° | 179.7° |
| C21 | C20 | C19 | H5 | 180.0° | 180.0° |
| C20 | C21 | C23 | C27 | 0.2° | 0.3° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C21 | C22 | H6 | 89.8° | 95.6° |
| C20 | C21 | C22 | H7 | 150.2° | 144.3° |
| C20 | C21 | C22 | H8 | 30.2° | 24.4° |
| C21 | C20 | C19 | H20 | 179.7° | 179.9° |
| C21 | C23 | N24 | O26 | 132.4° | 36.9° |
| C21 | C23 | N24 | C27 | 179.5° | 180.0° |
| C23 | C21 | C20 | C19 | 0.1° | 0.3° |
| C21 | C23 | C27 | C18 | 0.1° | 0.0° |
| C23 | C21 | C20 | H5 | 179.9° | 179.7° |
| C23 | C21 | C22 | H6 | 89.8° | 84.0° |
| C23 | C21 | C22 | H7 | 30.2° | 36.1° |
| C23 | C21 | C22 | H8 | 150.2° | 156.0° |
| C21 | C23 | C27 | H21 | 179.9° | 180.0° |
| O26 | N24 | C23 | C27 | 47.1° | 143.2° |
| N24 | C23 | C27 | C18 | 179.6° | 180.0° |
| N24 | C23 | C27 | H21 | 0.4° | 0.0° |
| C20 | C19 | C18 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | C27 | 0.6° | 0.3° |
| C20 | C19 | C18 | C02 | 179.6° | 180.0° |
| C23 | C27 | C18 | C19 | 0.5° | 0.3° |
| C23 | C27 | C18 | H21 | 180.0° | 180.0° |
| C23 | C27 | C18 | C02 | 179.5° | 180.0° |
| C19 | C18 | C27 | C02 | 179.0° | 179.8° |
| C19 | C18 | C02 | N03 | 3.0° | 0.1° |
| C19 | C18 | C02 | O01 | 177.8° | 180.0° |
| C18 | C19 | C20 | H5 | 179.7° | 180.0° |
| C19 | C18 | C27 | H21 | 179.5° | 179.7° |
| C27 | C18 | C02 | N03 | 176.0° | 179.7° |
| C27 | C18 | C02 | O01 | 3.2° | 0.2° |
| C27 | C18 | C19 | H20 | 179.4° | 179.8° |
| C18 | C02 | N03 | O01 | 179.2° | 179.9° |
| C18 | C02 | N03 | C04 | 179.1° | 180.0° |
| C18 | C02 | N03 | H9 | 0.9° | 0.1° |
| C02 | C18 | C19 | H20 | 0.4° | 0.0° |
| C02 | C18 | C27 | H21 | 0.5° | 0.0° |
| O17 | N16 | C15 | C14 | 171.8° | 180.0° |
| O17 | N16 | C15 | H3 | 8.2° | 0.0° |
| C14 | C15 | N16 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | N09 | 177.8° | 179.7° |
| C15 | C14 | C13 | C12 | 178.7° | 180.0° |
| C15 | C14 | N09 | C08 | 1.5° | 0.3° |
| C15 | C14 | N09 | C10 | 179.0° | 179.7° |
| C15 | C14 | C13 | H2 | 1.2° | 0.2° |
| N16 | C15 | C14 | C13 | 28.7° | 0.0° |
| N16 | C15 | C14 | N09 | 149.0° | 179.7° |
| C15 | N16 | O17 | H19 | 180.0° | 180.0° |
| C14 | C13 | C12 | H2 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.5° | 0.3° |
| C13 | C14 | N09 | C08 | 179.2° | 180.0° |
| C13 | C14 | N09 | C10 | 1.2° | 0.0° |
| C13 | C14 | C15 | H3 | 151.3° | 180.0° |
| C14 | C13 | C12 | H17 | 179.5° | 180.0° |
| C12 | C13 | C14 | N09 | 1.0° | 0.3° |
| C13 | C12 | C11 | H17 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H16 | 179.8° | 180.0° |
| C14 | N09 | C08 | C10 | 179.6° | 180.0° |
| C14 | N09 | C08 | C07 | 102.0° | 85.0° |
| C14 | N09 | C10 | C11 | 0.9° | 0.3° |
| C14 | N09 | C10 | H1 | 179.1° | 180.0° |
| N09 | C14 | C13 | H2 | 179.0° | 179.9° |
| N09 | C14 | C15 | H3 | 31.0° | 0.3° |
| C14 | N09 | C08 | H15 | 137.0° | 35.0° |
| C14 | N09 | C08 | H25 | 18.9° | 155.0° |
| C12 | C11 | C10 | N09 | 0.4° | 0.2° |
| C12 | C11 | C10 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.6° | 180.0° |
| C11 | C12 | C13 | H2 | 179.5° | 179.9° |
| N09 | C08 | C07 | H15 | 121.0° | 120.0° |
| N09 | C08 | C07 | H25 | 121.0° | 120.0° |
| C08 | N09 | C10 | C11 | 179.5° | 179.8° |
| N09 | C08 | C07 | C06 | 173.4° | 180.0° |
| C08 | N09 | C10 | H1 | 0.5° | 0.0° |
| N09 | C08 | C07 | H14 | 52.2° | 60.0° |
| N09 | C08 | H15 | H25 | 117.0° | 120.0° |
| N09 | C08 | C07 | H24 | 65.4° | 60.0° |
| C10 | N09 | C08 | C07 | 78.4° | 95.0° |
| N09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | N09 | C08 | H15 | 42.6° | 145.0° |
| N09 | C10 | C11 | H16 | 179.6° | 179.7° |
| C10 | N09 | C08 | H25 | 160.6° | 25.1° |
| C08 | C07 | C06 | H14 | 121.2° | 120.0° |
| C08 | C07 | C06 | H24 | 121.2° | 120.0° |
| C08 | C07 | C06 | C05 | 99.9° | 180.0° |
| C08 | C07 | C06 | H13 | 21.1° | 60.0° |
| C08 | C07 | H14 | H24 | 116.2° | 120.1° |
| C07 | C08 | H15 | H25 | 117.0° | 120.0° |
| C08 | C07 | C06 | H23 | 139.1° | 60.0° |
| C10 | C11 | C12 | H17 | 179.8° | 179.7° |
| C02 | N03 | C04 | H9 | 180.0° | 179.9° |
| C02 | N03 | C04 | C05 | 116.6° | 180.0° |
| C02 | N03 | C04 | H10 | 122.7° | 59.9° |
| C02 | N03 | C04 | H11 | 4.1° | 60.0° |
| O01 | C02 | N03 | C04 | 0.2° | 0.1° |
| O01 | C02 | N03 | H9 | 179.8° | 180.0° |
| N03 | C04 | C05 | C06 | 90.0° | 180.0° |
| N03 | C04 | C05 | H10 | 120.7° | 120.1° |
| N03 | C04 | C05 | H11 | 120.7° | 120.0° |
| N03 | C04 | H10 | H11 | 117.8° | 119.9° |
| N03 | C04 | C05 | H12 | 149.1° | 59.9° |
| N03 | C04 | C05 | H22 | 30.8° | 60.0° |
| C07 | C06 | C05 | H13 | 121.0° | 120.0° |
| C07 | C06 | C05 | H23 | 121.0° | 120.0° |
| C07 | C06 | C05 | C04 | 174.5° | 180.0° |
| C07 | C06 | C05 | H12 | 53.6° | 60.0° |
| C07 | C06 | H13 | H23 | 116.8° | 120.0° |
| C06 | C07 | H14 | H24 | 116.2° | 119.9° |
| C06 | C07 | C08 | H15 | 65.6° | 60.0° |
| C07 | C06 | C05 | H22 | 64.7° | 60.0° |
| C06 | C07 | C08 | H25 | 52.4° | 60.0° |
| C06 | C05 | C04 | H12 | 120.9° | 120.1° |
| C06 | C05 | C04 | H22 | 120.8° | 120.0° |
| C06 | C05 | C04 | H10 | 149.3° | 59.9° |
| C06 | C05 | C04 | H11 | 30.7° | 60.0° |
| C06 | C05 | H12 | H22 | 117.4° | 120.1° |
| C05 | C06 | H13 | H23 | 116.8° | 120.0° |
| C05 | C06 | C07 | H14 | 138.9° | 60.0° |
| C05 | C06 | C07 | H24 | 21.3° | 60.0° |
| C05 | C04 | N03 | H9 | 63.4° | 0.1° |
| C05 | C04 | H10 | H11 | 117.8° | 120.0° |
| C04 | C05 | H12 | H22 | 117.4° | 119.9° |
| C04 | C05 | C06 | H13 | 64.5° | 59.9° |
| C04 | C05 | C06 | H23 | 53.4° | 60.0° |
| H1 | C10 | C11 | H16 | 0.4° | 0.0° |
| H2 | C13 | C12 | H17 | 0.6° | 0.2° |
| H5 | C20 | C19 | H20 | 0.3° | 0.0° |
| H6 | C22 | H7 | H8 | 120.0° | 120.1° |
| H9 | N03 | C04 | H10 | 57.3° | 120.0° |
| H9 | N03 | C04 | H11 | 175.9° | 120.1° |
| H10 | C04 | C05 | H12 | 28.4° | 180.0° |
| H10 | C04 | C05 | H22 | 89.9° | 60.1° |
| H11 | C04 | C05 | H12 | 90.2° | 60.1° |
| H11 | C04 | C05 | H22 | 151.5° | 180.0° |
| H12 | C05 | C06 | H13 | 174.7° | 180.0° |
| H12 | C05 | C06 | H23 | 67.4° | 60.1° |
| H13 | C06 | C07 | H14 | 100.1° | 180.0° |
| H13 | C06 | C05 | H22 | 56.3° | 60.0° |
| H13 | C06 | C07 | H24 | 142.3° | 60.0° |
| H14 | C07 | C08 | H15 | 173.2° | 180.0° |
| H14 | C07 | C06 | H23 | 17.9° | 60.1° |
| H14 | C07 | C08 | H25 | 68.8° | 60.0° |
| H15 | C08 | C07 | H24 | 55.5° | 60.0° |
| H16 | C11 | C12 | H17 | 0.2° | 0.3° |
| H22 | C05 | C06 | H23 | 174.3° | 179.9° |
| H23 | C06 | C07 | H24 | 99.7° | 180.0° |
| H24 | C07 | C08 | H25 | 173.6° | 179.9° |
