A1I39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N16 | C15 | sing | 1.35Å | 1.35Å | Aromatic |
| N16 | C17 | doub | 1.29Å | 1.34Å | Aromatic |
| C26 | C19 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N24 | sing | 1.38Å | 1.40Å | |
| C17 | S13 | sing | 1.76Å | 1.76Å | Aromatic |
| N24 | C20 | sing | 1.40Å | 1.41Å | |
| C14 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | S13 | sing | 1.76Å | 1.62Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| C25 | C18 | sing | 1.51Å | 1.52Å | |
| C25 | O27 | sing | 1.43Å | 1.45Å | |
| C29 | O27 | sing | 1.43Å | 1.44Å | |
| C18 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| N21 | N22 | sing | 1.28Å | 1.35Å | Aromatic |
| C23 | N22 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | N28 | sing | 1.39Å | 1.41Å | |
| N28 | C08 | sing | 1.39Å | 1.40Å | |
| C08 | S07 | sing | 1.76Å | 1.68Å | Aromatic |
| C08 | N04 | doub | 1.30Å | 1.36Å | Aromatic |
| S07 | C06 | sing | 1.71Å | 1.67Å | Aromatic |
| N04 | C05 | sing | 1.34Å | 1.34Å | Aromatic |
| C06 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C05 | C03 | sing | 1.47Å | 1.51Å | |
| O01 | C03 | doub | 1.22Å | 1.24Å | |
| C03 | O02 | sing | 1.35Å | 1.27Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N24 | H7 | sing | 0.97Å | 1.00Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| N28 | H13 | sing | 0.97Å | 1.00Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C15 | 119.6° | 120.5° |
| C12 | C11 | C10 | 120.8° | 120.6° |
| C12 | C11 | H5 | 119.6° | 119.7° |
| C11 | C12 | H6 | 120.2° | 119.7° |
| C12 | C15 | N16 | 127.6° | 128.8° |
| C12 | C15 | C14 | 118.8° | 118.4° |
| C15 | C12 | H6 | 120.2° | 119.8° |
| C11 | C10 | C09 | 120.2° | 120.0° |
| C11 | C10 | H4 | 119.9° | 120.0° |
| C10 | C11 | H5 | 119.6° | 119.7° |
| C15 | N16 | C17 | 111.2° | 117.9° |
| N16 | C15 | C14 | 113.6° | 112.9° |
| N16 | C17 | N24 | 121.7° | 124.8° |
| N16 | C17 | S13 | 112.2° | 110.4° |
| C26 | C19 | C20 | 121.5° | 121.0° |
| C26 | C19 | C18 | 119.9° | 121.0° |
| C19 | C26 | H10 | 109.5° | 109.5° |
| C19 | C26 | H11 | 109.5° | 109.5° |
| C19 | C26 | H12 | 109.5° | 109.5° |
| C15 | C14 | C09 | 121.5° | 120.4° |
| C15 | C14 | S13 | 112.5° | 108.4° |
| C10 | C09 | C14 | 119.2° | 120.2° |
| C10 | C09 | H3 | 120.4° | 119.9° |
| C09 | C10 | H4 | 119.9° | 120.0° |
| N24 | C17 | S13 | 126.1° | 124.8° |
| C17 | N24 | C20 | 124.8° | 119.9° |
| C17 | N24 | H7 | 117.6° | 120.0° |
| C17 | S13 | C14 | 90.4° | 90.5° |
| N24 | C20 | C19 | 120.8° | 120.1° |
| N24 | C20 | N21 | 120.0° | 120.1° |
| C20 | N24 | H7 | 117.6° | 120.0° |
| C09 | C14 | S13 | 126.0° | 131.2° |
| C14 | C09 | H3 | 120.4° | 119.9° |
| C20 | C19 | C18 | 118.6° | 118.0° |
| C19 | C20 | N21 | 119.2° | 119.8° |
| C19 | C18 | C25 | 122.3° | 121.0° |
| C19 | C18 | C23 | 119.6° | 118.0° |
| C20 | N21 | N22 | 122.3° | 122.2° |
| C18 | C25 | O27 | 107.1° | 109.5° |
| C25 | C18 | C23 | 118.0° | 121.0° |
| C18 | C25 | H8 | 110.1° | 109.5° |
| C18 | C25 | H9 | 110.1° | 109.4° |
| C25 | O27 | C29 | 111.6° | 114.0° |
| O27 | C25 | H8 | 110.1° | 109.5° |
| O27 | C25 | H9 | 110.1° | 109.4° |
| O27 | C29 | H14 | 109.5° | 109.5° |
| O27 | C29 | H15 | 109.5° | 109.5° |
| O27 | C29 | H16 | 109.5° | 109.5° |
| C18 | C23 | N22 | 119.2° | 119.8° |
| C18 | C23 | N28 | 119.0° | 120.1° |
| N21 | N22 | C23 | 121.1° | 122.2° |
| N22 | C23 | N28 | 121.8° | 120.1° |
| C23 | N28 | C08 | 124.4° | 119.9° |
| C23 | N28 | H13 | 117.8° | 120.0° |
| N28 | C08 | S07 | 125.0° | 125.3° |
| N28 | C08 | N04 | 122.4° | 125.2° |
| C08 | N28 | H13 | 117.8° | 120.0° |
| S07 | C08 | N04 | 112.6° | 109.5° |
| C08 | S07 | C06 | 90.6° | 90.7° |
| C08 | N04 | C05 | 112.8° | 115.7° |
| S07 | C06 | C05 | 112.3° | 109.2° |
| S07 | C06 | H2 | 123.9° | 125.4° |
| N04 | C05 | C06 | 111.8° | 114.9° |
| N04 | C05 | C03 | 124.5° | 122.6° |
| C06 | C05 | C03 | 123.7° | 122.5° |
| C05 | C06 | H2 | 123.9° | 125.4° |
| C05 | C03 | O01 | 116.8° | 120.0° |
| C05 | C03 | O02 | 122.8° | 120.0° |
| O01 | C03 | O02 | 120.3° | 120.0° |
| C03 | O02 | H1 | 109.5° | 117.0° |
| H8 | C25 | H9 | 109.4° | 109.5° |
| H10 | C26 | H11 | 109.5° | 109.5° |
| H10 | C26 | H12 | 109.4° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.4° |
| H14 | C29 | H15 | 109.4° | 109.5° |
| H14 | C29 | H16 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C15 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C11 | C12 | C15 | N16 | 179.4° | 180.0° |
| C11 | C12 | C15 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | C09 | 0.3° | 0.0° |
| C12 | C11 | C10 | H4 | 179.7° | 180.0° |
| C15 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C15 | N16 | C14 | 179.7° | 179.8° |
| C12 | C15 | N16 | C17 | 179.4° | 180.0° |
| C12 | C15 | C14 | C09 | 1.1° | 0.5° |
| C12 | C15 | C14 | S13 | 178.4° | 179.7° |
| C15 | C12 | C11 | H5 | 179.9° | 180.0° |
| C11 | C10 | C09 | H4 | 180.0° | 180.0° |
| C11 | C10 | C09 | C14 | 1.0° | 0.2° |
| C11 | C10 | C09 | H3 | 179.0° | 180.0° |
| C10 | C11 | C12 | H6 | 179.9° | 179.9° |
| C15 | N16 | C17 | N24 | 178.6° | 180.0° |
| C15 | N16 | C17 | S13 | 0.4° | 0.4° |
| N16 | C15 | C14 | C09 | 178.6° | 179.7° |
| N16 | C15 | C14 | S13 | 1.9° | 0.1° |
| N16 | C15 | C12 | H6 | 0.6° | 0.1° |
| C17 | N16 | C15 | C14 | 0.9° | 0.2° |
| N16 | C17 | N24 | S13 | 178.0° | 179.5° |
| N16 | C17 | N24 | C20 | 178.7° | 180.0° |
| N16 | C17 | S13 | C14 | 1.3° | 0.4° |
| N16 | C17 | N24 | H7 | 1.3° | 0.0° |
| C26 | C19 | C20 | N24 | 2.4° | 0.1° |
| C26 | C19 | C20 | C18 | 180.0° | 180.0° |
| C26 | C19 | C20 | N21 | 180.0° | 180.0° |
| C26 | C19 | C18 | C25 | 0.6° | 0.2° |
| C26 | C19 | C18 | C23 | 179.9° | 180.0° |
| C19 | C26 | H10 | H11 | 120.0° | 120.0° |
| C19 | C26 | H10 | H12 | 120.0° | 120.0° |
| C19 | C26 | H11 | H12 | 120.0° | 120.0° |
| C15 | C14 | C09 | C10 | 1.4° | 0.5° |
| C15 | C14 | S13 | C17 | 1.7° | 0.3° |
| C15 | C14 | C09 | S13 | 179.4° | 179.8° |
| C15 | C14 | C09 | H3 | 178.6° | 179.7° |
| C14 | C15 | C12 | H6 | 179.7° | 179.8° |
| C10 | C09 | C14 | H3 | 180.0° | 179.8° |
| C10 | C09 | C14 | S13 | 177.9° | 179.7° |
| C09 | C10 | C11 | H5 | 179.7° | 180.0° |
| C17 | N24 | C20 | H7 | 180.0° | 180.0° |
| N24 | C17 | S13 | C14 | 179.4° | 179.9° |
| C17 | N24 | C20 | C19 | 157.7° | 179.9° |
| C17 | N24 | C20 | N21 | 24.8° | 0.0° |
| S13 | C17 | N24 | C20 | 3.4° | 0.6° |
| C17 | S13 | C14 | C09 | 178.9° | 179.5° |
| S13 | C17 | N24 | H7 | 176.6° | 179.4° |
| N24 | C20 | C19 | N21 | 177.6° | 179.9° |
| N24 | C20 | C19 | C18 | 177.6° | 180.0° |
| N24 | C20 | N21 | N22 | 177.4° | 180.0° |
| C14 | C09 | C10 | H4 | 179.0° | 179.8° |
| S13 | C14 | C09 | H3 | 2.0° | 0.0° |
| C20 | C19 | C18 | C25 | 179.3° | 179.7° |
| C20 | C19 | C18 | C23 | 0.1° | 0.1° |
| C19 | C20 | N21 | N22 | 0.2° | 0.1° |
| C19 | C20 | N24 | H7 | 22.3° | 0.1° |
| C20 | C19 | C26 | H10 | 90.0° | 90.0° |
| C20 | C19 | C26 | H11 | 150.0° | 150.0° |
| C20 | C19 | C26 | H12 | 30.0° | 30.0° |
| C18 | C19 | C20 | N21 | 0.0° | 0.1° |
| C19 | C18 | C25 | C23 | 179.3° | 179.8° |
| C19 | C18 | C25 | O27 | 132.7° | 89.8° |
| C19 | C18 | C23 | N22 | 0.4° | 0.0° |
| C19 | C18 | C23 | N28 | 178.5° | 180.0° |
| C19 | C18 | C25 | H8 | 13.0° | 30.3° |
| C19 | C18 | C25 | H9 | 107.7° | 150.3° |
| C18 | C19 | C26 | H10 | 90.0° | 90.0° |
| C18 | C19 | C26 | H11 | 30.0° | 30.0° |
| C18 | C19 | C26 | H12 | 150.0° | 150.0° |
| C20 | N21 | N22 | C23 | 0.5° | 0.0° |
| N21 | C20 | N24 | H7 | 155.2° | 180.0° |
| C18 | C25 | O27 | H8 | 119.7° | 120.0° |
| C18 | C25 | O27 | H9 | 119.6° | 120.0° |
| C18 | C25 | O27 | C29 | 177.9° | 180.0° |
| C25 | C18 | C23 | N22 | 179.7° | 179.7° |
| C25 | C18 | C23 | N28 | 2.2° | 0.2° |
| C18 | C25 | H8 | H9 | 121.1° | 120.0° |
| O27 | C25 | C18 | C23 | 46.6° | 90.0° |
| O27 | C25 | H8 | H9 | 121.1° | 120.0° |
| C25 | O27 | C29 | H14 | 180.0° | 60.0° |
| C25 | O27 | C29 | H15 | 60.0° | 60.0° |
| C25 | O27 | C29 | H16 | 60.0° | 180.0° |
| C29 | O27 | C25 | H8 | 58.3° | 60.0° |
| C29 | O27 | C25 | H9 | 62.5° | 60.1° |
| O27 | C29 | H14 | H15 | 120.0° | 120.0° |
| O27 | C29 | H14 | H16 | 120.0° | 120.1° |
| O27 | C29 | H15 | H16 | 120.0° | 120.0° |
| C18 | C23 | N22 | N21 | 0.6° | 0.0° |
| C18 | C23 | N22 | N28 | 178.0° | 179.9° |
| C18 | C23 | N28 | C08 | 168.4° | 180.0° |
| C23 | C18 | C25 | H8 | 166.3° | 150.0° |
| C23 | C18 | C25 | H9 | 73.0° | 29.9° |
| C18 | C23 | N28 | H13 | 11.6° | 0.1° |
| N21 | N22 | C23 | N28 | 178.7° | 179.9° |
| N22 | C23 | N28 | C08 | 13.5° | 0.1° |
| N22 | C23 | N28 | H13 | 166.4° | 180.0° |
| C23 | N28 | C08 | H13 | 180.0° | 179.9° |
| C23 | N28 | C08 | S07 | 2.5° | 0.1° |
| C23 | N28 | C08 | N04 | 178.9° | 180.0° |
| N28 | C08 | S07 | N04 | 178.7° | 179.9° |
| N28 | C08 | S07 | C06 | 178.8° | 180.0° |
| N28 | C08 | N04 | C05 | 178.8° | 180.0° |
| S07 | C08 | N04 | C05 | 0.1° | 0.0° |
| C08 | S07 | C06 | C05 | 0.2° | 0.0° |
| C08 | S07 | C06 | H2 | 179.8° | 180.0° |
| S07 | C08 | N28 | H13 | 177.5° | 180.0° |
| N04 | C08 | S07 | C06 | 0.2° | 0.0° |
| C08 | N04 | C05 | C06 | 0.0° | 0.0° |
| C08 | N04 | C05 | C03 | 179.0° | 180.0° |
| N04 | C08 | N28 | H13 | 1.0° | 0.1° |
| S07 | C06 | C05 | N04 | 0.2° | 0.0° |
| S07 | C06 | C05 | H2 | 180.0° | 180.0° |
| S07 | C06 | C05 | C03 | 178.8° | 179.9° |
| N04 | C05 | C06 | C03 | 179.0° | 179.9° |
| N04 | C05 | C03 | O01 | 16.1° | 180.0° |
| N04 | C05 | C03 | O02 | 168.1° | 0.1° |
| N04 | C05 | C06 | H2 | 179.8° | 180.0° |
| C06 | C05 | C03 | O01 | 162.8° | 0.1° |
| C06 | C05 | C03 | O02 | 13.0° | 180.0° |
| C05 | C03 | O01 | O02 | 175.9° | 179.9° |
| C05 | C03 | O02 | H1 | 175.6° | 180.0° |
| C03 | C05 | C06 | H2 | 1.2° | 0.1° |
| O01 | C03 | O02 | H1 | 0.0° | 0.1° |
| H3 | C09 | C10 | H4 | 1.0° | 0.0° |
| H4 | C10 | C11 | H5 | 0.3° | 0.0° |
| H5 | C11 | C12 | H6 | 0.1° | 0.0° |
| H10 | C26 | H11 | H12 | 120.0° | 120.0° |
| H14 | C29 | H15 | H16 | 120.0° | 120.0° |
