IUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C02 | sing | 1.53Å | 1.56Å | |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C05 | sing | 1.53Å | 1.63Å | |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| C05 | N07 | sing | 1.47Å | 1.51Å | |
| O09 | C08 | doub | 1.22Å | 1.25Å | |
| N07 | C08 | sing | 1.35Å | 1.45Å | |
| C08 | C10 | sing | 1.47Å | 1.60Å | |
| C10 | N18 | sing | 1.36Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| N18 | C17 | doub | 1.30Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.46Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.42Å | Aromatic |
| C12 | N16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| N16 | C15 | sing | 1.36Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.45Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.42Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| N07 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C04 | C05 | 62.8° | 60.0° |
| C04 | C02 | C01 | 114.1° | 117.5° |
| C04 | C02 | C03 | 117.0° | 117.5° |
| C04 | C02 | C05 | 58.5° | 60.0° |
| C02 | C04 | H10 | 119.5° | 117.5° |
| C02 | C04 | H11 | 119.5° | 117.5° |
| C04 | C05 | C02 | 58.7° | 60.0° |
| C04 | C05 | C06 | 115.2° | 117.5° |
| C04 | C05 | N07 | 117.7° | 117.5° |
| C05 | C04 | H10 | 119.5° | 117.5° |
| C05 | C04 | H11 | 119.5° | 117.5° |
| C01 | C02 | C03 | 119.1° | 115.6° |
| C01 | C02 | C05 | 117.1° | 117.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C03 | C02 | C05 | 116.7° | 117.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.4° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.5° |
| C02 | C05 | C06 | 115.4° | 117.5° |
| C02 | C05 | N07 | 116.5° | 117.5° |
| C06 | C05 | N07 | 119.1° | 115.6° |
| C05 | C06 | H12 | 109.5° | 109.4° |
| C05 | C06 | H13 | 109.5° | 109.5° |
| C05 | C06 | H14 | 109.5° | 109.4° |
| C05 | N07 | C08 | 126.7° | 120.0° |
| C05 | N07 | H15 | 116.6° | 120.0° |
| O09 | C08 | N07 | 118.4° | 120.0° |
| O09 | C08 | C10 | 116.1° | 120.0° |
| N07 | C08 | C10 | 125.6° | 120.0° |
| C08 | N07 | H15 | 116.6° | 120.0° |
| C08 | C10 | N18 | 117.8° | 120.0° |
| C08 | C10 | C11 | 123.7° | 120.0° |
| N18 | C10 | C11 | 118.5° | 120.0° |
| C10 | N18 | C17 | 121.9° | 122.0° |
| C10 | C11 | C12 | 120.3° | 118.2° |
| C10 | C11 | H16 | 119.8° | 120.9° |
| N18 | C17 | N16 | 119.6° | 121.5° |
| N18 | C17 | H3 | 120.2° | 119.2° |
| C11 | C12 | N16 | 118.6° | 118.9° |
| C11 | C12 | C13 | 134.0° | 133.4° |
| C12 | C11 | H16 | 119.8° | 120.9° |
| C17 | N16 | C12 | 121.0° | 119.4° |
| C17 | N16 | C15 | 127.9° | 132.4° |
| N16 | C17 | H3 | 120.2° | 119.3° |
| N16 | C12 | C13 | 107.4° | 107.7° |
| C12 | N16 | C15 | 111.1° | 108.2° |
| C12 | C13 | C14 | 107.0° | 107.0° |
| C12 | C13 | H1 | 126.5° | 126.5° |
| N16 | C15 | C14 | 106.2° | 109.1° |
| N16 | C15 | H2 | 126.9° | 125.5° |
| C13 | C14 | C15 | 108.2° | 108.1° |
| C14 | C13 | H1 | 126.5° | 126.5° |
| C13 | C14 | H17 | 125.9° | 126.0° |
| C14 | C15 | H2 | 126.9° | 125.4° |
| C15 | C14 | H17 | 125.9° | 126.0° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H7 | C03 | H9 | 109.5° | 109.4° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.5° | 115.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H12 | C06 | H14 | 109.5° | 109.5° |
| H13 | C06 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C04 | C05 | H10 | 110.2° | 107.5° |
| C02 | C04 | C05 | H11 | 110.2° | 107.5° |
| C04 | C02 | C01 | C03 | 144.9° | 145.7° |
| C04 | C02 | C01 | C05 | 65.6° | 68.6° |
| C04 | C02 | C03 | C05 | 66.4° | 68.6° |
| C02 | C04 | C05 | C06 | 105.6° | 107.5° |
| C02 | C04 | C05 | N07 | 105.7° | 107.5° |
| C04 | C02 | C01 | H4 | 180.0° | 128.6° |
| C04 | C02 | C01 | H5 | 60.0° | 111.4° |
| C04 | C02 | C01 | H6 | 60.0° | 8.6° |
| C04 | C02 | C03 | H7 | 180.0° | 128.7° |
| C04 | C02 | C03 | H8 | 60.0° | 8.7° |
| C04 | C02 | C03 | H9 | 60.0° | 111.3° |
| C02 | C04 | H10 | H11 | 143.2° | 145.6° |
| C04 | C05 | C06 | N07 | 148.2° | 145.7° |
| C04 | C05 | N07 | C08 | 74.8° | 135.0° |
| C05 | C04 | H10 | H11 | 143.2° | 145.7° |
| C04 | C05 | C06 | H12 | 180.0° | 130.9° |
| C04 | C05 | C06 | H13 | 60.0° | 109.0° |
| C04 | C05 | C06 | H14 | 60.0° | 10.9° |
| C04 | C05 | N07 | H15 | 105.2° | 45.1° |
| C01 | C02 | C03 | C05 | 149.7° | 145.7° |
| C01 | C02 | C05 | C06 | 151.8° | 145.0° |
| C01 | C02 | C05 | N07 | 4.8° | 0.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | C03 | H7 | 36.1° | 85.5° |
| C01 | C02 | C03 | H8 | 156.1° | 154.4° |
| C01 | C02 | C03 | H9 | 83.9° | 34.4° |
| C01 | C02 | C04 | H10 | 2.0° | 0.1° |
| C01 | C02 | C04 | H11 | 141.6° | 145.0° |
| C03 | C02 | C05 | C06 | 1.5° | 0.0° |
| C03 | C02 | C05 | N07 | 145.5° | 145.0° |
| C03 | C02 | C01 | H4 | 35.1° | 85.6° |
| C03 | C02 | C01 | H5 | 84.9° | 34.4° |
| C03 | C02 | C01 | H6 | 155.1° | 154.4° |
| C02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C02 | C03 | H7 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H9 | 120.0° | 120.0° |
| C03 | C02 | C04 | H10 | 143.6° | 145.0° |
| C03 | C02 | C04 | H11 | 4.0° | 0.1° |
| C02 | C05 | C06 | N07 | 146.1° | 145.7° |
| C02 | C05 | N07 | C08 | 141.6° | 66.4° |
| C05 | C02 | C01 | H4 | 114.4° | 60.1° |
| C05 | C02 | C01 | H5 | 125.5° | 180.0° |
| C05 | C02 | C01 | H6 | 5.6° | 60.0° |
| C05 | C02 | C03 | H7 | 113.6° | 60.1° |
| C05 | C02 | C03 | H8 | 6.5° | 59.9° |
| C05 | C02 | C03 | H9 | 126.4° | 179.9° |
| C02 | C05 | C06 | H12 | 114.4° | 62.3° |
| C02 | C05 | C06 | H13 | 125.7° | 177.7° |
| C02 | C05 | C06 | H14 | 5.7° | 57.7° |
| C02 | C05 | N07 | H15 | 38.4° | 113.7° |
| C06 | C05 | N07 | C08 | 72.6° | 79.3° |
| C06 | C05 | C04 | H10 | 144.2° | 145.0° |
| C06 | C05 | C04 | H11 | 4.7° | 0.0° |
| C05 | C06 | H12 | H13 | 120.0° | 120.1° |
| C05 | C06 | H12 | H14 | 120.0° | 119.9° |
| C05 | C06 | H13 | H14 | 120.0° | 119.9° |
| C06 | C05 | N07 | H15 | 107.4° | 100.6° |
| C05 | N07 | C08 | O09 | 0.4° | 4.8° |
| C05 | N07 | C08 | H15 | 180.0° | 179.9° |
| C05 | N07 | C08 | C10 | 179.7° | 175.3° |
| N07 | C05 | C04 | H10 | 4.5° | 0.0° |
| N07 | C05 | C04 | H11 | 144.0° | 145.1° |
| N07 | C05 | C06 | H12 | 31.8° | 83.4° |
| N07 | C05 | C06 | H13 | 88.2° | 36.7° |
| N07 | C05 | C06 | H14 | 151.8° | 156.6° |
| O09 | C08 | N07 | C10 | 179.9° | 179.9° |
| O09 | C08 | C10 | N18 | 160.1° | 180.0° |
| O09 | C08 | C10 | C11 | 20.3° | 0.2° |
| O09 | C08 | N07 | H15 | 179.6° | 175.3° |
| N07 | C08 | C10 | N18 | 19.9° | 0.1° |
| N07 | C08 | C10 | C11 | 159.7° | 179.7° |
| C08 | C10 | N18 | C11 | 179.6° | 179.8° |
| C08 | C10 | N18 | C17 | 179.8° | 179.7° |
| C08 | C10 | C11 | C12 | 179.8° | 179.7° |
| C10 | C08 | N07 | H15 | 0.3° | 4.7° |
| C08 | C10 | C11 | H16 | 0.1° | 0.3° |
| N18 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | N18 | C17 | N16 | 0.1° | 0.1° |
| C10 | N18 | C17 | H3 | 179.9° | 179.9° |
| N18 | C10 | C11 | H16 | 179.7° | 179.9° |
| C11 | C10 | N18 | C17 | 0.2° | 0.1° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | N16 | 0.2° | 0.1° |
| C10 | C11 | C12 | C13 | 179.9° | 179.9° |
| N18 | C17 | N16 | H3 | 180.0° | 180.0° |
| N18 | C17 | N16 | C12 | 0.0° | 0.1° |
| N18 | C17 | N16 | C15 | 179.9° | 180.0° |
| C11 | C12 | N16 | C17 | 0.1° | 0.1° |
| C11 | C12 | N16 | C13 | 180.0° | 179.9° |
| C11 | C12 | N16 | C15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 180.0° | 179.9° |
| C11 | C12 | C13 | H1 | 0.0° | 0.1° |
| C17 | N16 | C12 | C15 | 179.9° | 180.0° |
| C17 | N16 | C12 | C13 | 180.0° | 180.0° |
| C17 | N16 | C15 | C14 | 180.0° | 180.0° |
| C17 | N16 | C15 | H2 | 0.0° | 0.0° |
| N16 | C12 | C13 | C14 | 0.0° | 0.1° |
| C12 | N16 | C15 | C14 | 0.0° | 0.1° |
| N16 | C12 | C13 | H1 | 180.0° | 180.0° |
| C12 | N16 | C15 | H2 | 180.0° | 180.0° |
| C12 | N16 | C17 | H3 | 180.0° | 180.0° |
| N16 | C12 | C11 | H16 | 179.8° | 180.0° |
| C13 | C12 | N16 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C11 | H16 | 0.1° | 0.1° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| N16 | C15 | C14 | C13 | 0.0° | 0.0° |
| N16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | N16 | C17 | H3 | 0.0° | 0.0° |
| N16 | C15 | C14 | H17 | 180.0° | 179.9° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| H1 | C13 | C14 | H17 | 0.0° | 0.0° |
| H2 | C15 | C14 | H17 | 0.0° | 0.0° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C03 | H8 | H9 | 120.0° | 120.0° |
| H12 | C06 | H13 | H14 | 120.0° | 120.0° |
