A1I37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C03 | doub | 1.22Å | 1.26Å | |
| C03 | O01 | sing | 1.35Å | 1.21Å | |
| C03 | C05 | sing | 1.47Å | 1.50Å | |
| C06 | C05 | doub | 1.35Å | 1.41Å | Aromatic |
| C06 | S07 | sing | 1.71Å | 1.61Å | Aromatic |
| C05 | N04 | sing | 1.34Å | 1.34Å | Aromatic |
| N04 | C16 | doub | 1.30Å | 1.32Å | Aromatic |
| S07 | C16 | sing | 1.76Å | 1.74Å | Aromatic |
| C16 | N18 | sing | 1.39Å | 1.38Å | |
| N18 | C17 | sing | 1.47Å | 1.46Å | |
| N18 | C22 | sing | 1.39Å | 1.40Å | |
| N23 | C22 | doub | 1.32Å | 1.33Å | Aromatic |
| N23 | N24 | sing | 1.28Å | 1.32Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N24 | C25 | doub | 1.32Å | 1.32Å | Aromatic |
| S15 | C14 | sing | 1.76Å | 1.64Å | Aromatic |
| S15 | C19 | sing | 1.76Å | 1.68Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| C25 | N20 | sing | 1.39Å | 1.39Å | |
| C26 | C21 | sing | 1.51Å | 1.49Å | |
| C19 | N20 | sing | 1.38Å | 1.38Å | |
| C19 | N12 | doub | 1.29Å | 1.32Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.37Å | Aromatic |
| C13 | N12 | sing | 1.35Å | 1.34Å | Aromatic |
| C13 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| N20 | H10 | sing | 0.97Å | 1.00Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C03 | O01 | 118.9° | 120.0° |
| O02 | C03 | C05 | 122.1° | 120.0° |
| O01 | C03 | C05 | 116.9° | 120.0° |
| C03 | O01 | H1 | 109.5° | 117.0° |
| C03 | C05 | C06 | 123.2° | 122.5° |
| C03 | C05 | N04 | 122.6° | 122.5° |
| C05 | C06 | S07 | 110.9° | 109.2° |
| C06 | C05 | N04 | 114.1° | 115.0° |
| C05 | C06 | H2 | 124.5° | 125.4° |
| C06 | S07 | C16 | 91.5° | 90.7° |
| S07 | C06 | H2 | 124.6° | 125.4° |
| C05 | N04 | C16 | 111.5° | 115.7° |
| N04 | C16 | S07 | 111.9° | 109.5° |
| N04 | C16 | N18 | 120.9° | 125.3° |
| S07 | C16 | N18 | 127.1° | 125.2° |
| C16 | N18 | C17 | 120.4° | 120.0° |
| C16 | N18 | C22 | 121.6° | 120.0° |
| C17 | N18 | C22 | 118.0° | 120.0° |
| N18 | C17 | H7 | 109.5° | 109.5° |
| N18 | C17 | H8 | 109.5° | 109.4° |
| N18 | C17 | H9 | 109.4° | 109.4° |
| N18 | C22 | N23 | 119.3° | 120.1° |
| N18 | C22 | C27 | 121.5° | 120.1° |
| C22 | N23 | N24 | 121.4° | 122.2° |
| N23 | C22 | C27 | 119.2° | 119.8° |
| N23 | N24 | C25 | 122.1° | 122.1° |
| C22 | C27 | C26 | 118.7° | 118.0° |
| C22 | C27 | H14 | 120.7° | 121.0° |
| C09 | C08 | C14 | 119.4° | 120.2° |
| C08 | C09 | C10 | 119.5° | 120.0° |
| C09 | C08 | H3 | 120.3° | 119.9° |
| C08 | C09 | H4 | 120.2° | 120.0° |
| C08 | C14 | S15 | 128.3° | 131.2° |
| C08 | C14 | C13 | 120.3° | 120.4° |
| C14 | C08 | H3 | 120.3° | 119.9° |
| N24 | C25 | C26 | 119.0° | 119.9° |
| N24 | C25 | N20 | 118.8° | 120.1° |
| C14 | S15 | C19 | 91.4° | 90.5° |
| S15 | C14 | C13 | 111.4° | 108.4° |
| S15 | C19 | N20 | 128.2° | 124.8° |
| S15 | C19 | N12 | 111.8° | 110.4° |
| C09 | C10 | C11 | 120.8° | 120.6° |
| C10 | C09 | H4 | 120.3° | 120.0° |
| C09 | C10 | H5 | 119.6° | 119.7° |
| C14 | C13 | N12 | 112.0° | 112.9° |
| C14 | C13 | C11 | 120.6° | 118.4° |
| C27 | C26 | C25 | 119.6° | 117.9° |
| C27 | C26 | C21 | 118.1° | 121.0° |
| C26 | C27 | H14 | 120.6° | 121.0° |
| C26 | C25 | N20 | 122.2° | 120.1° |
| C25 | C26 | C21 | 122.3° | 121.0° |
| C25 | N20 | C19 | 122.0° | 120.0° |
| C25 | N20 | H10 | 119.0° | 120.0° |
| C26 | C21 | H11 | 109.5° | 109.4° |
| C26 | C21 | H12 | 109.4° | 109.5° |
| C26 | C21 | H13 | 109.5° | 109.5° |
| N20 | C19 | N12 | 120.0° | 124.8° |
| C19 | N20 | H10 | 119.0° | 120.0° |
| C19 | N12 | C13 | 113.5° | 117.9° |
| C10 | C11 | C13 | 119.4° | 120.5° |
| C11 | C10 | H5 | 119.6° | 119.8° |
| C10 | C11 | H6 | 120.3° | 119.7° |
| N12 | C13 | C11 | 127.5° | 128.8° |
| C13 | C11 | H6 | 120.3° | 119.8° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.4° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C03 | O01 | C05 | 164.2° | 179.9° |
| O02 | C03 | C05 | C06 | 3.1° | 0.0° |
| O02 | C03 | C05 | N04 | 178.0° | 180.0° |
| O02 | C03 | O01 | H1 | 0.0° | 0.1° |
| O01 | C03 | C05 | C06 | 160.5° | 180.0° |
| O01 | C03 | C05 | N04 | 14.3° | 0.0° |
| C03 | C05 | C06 | N04 | 175.2° | 180.0° |
| C03 | C05 | C06 | S07 | 178.8° | 180.0° |
| C03 | C05 | N04 | C16 | 178.4° | 180.0° |
| C05 | C03 | O01 | H1 | 164.2° | 180.0° |
| C03 | C05 | C06 | H2 | 1.2° | 0.0° |
| C05 | C06 | S07 | H2 | 180.0° | 180.0° |
| C06 | C05 | N04 | C16 | 3.1° | 0.0° |
| C05 | C06 | S07 | C16 | 2.2° | 0.0° |
| S07 | C06 | C05 | N04 | 3.5° | 0.0° |
| C06 | S07 | C16 | N04 | 0.5° | 0.0° |
| C06 | S07 | C16 | N18 | 179.0° | 180.0° |
| C05 | N04 | C16 | S07 | 1.4° | 0.0° |
| C05 | N04 | C16 | N18 | 179.0° | 180.0° |
| N04 | C05 | C06 | H2 | 176.5° | 180.0° |
| N04 | C16 | S07 | N18 | 179.6° | 179.9° |
| N04 | C16 | N18 | C17 | 7.0° | 5.3° |
| N04 | C16 | N18 | C22 | 172.9° | 174.6° |
| S07 | C16 | N18 | C17 | 172.5° | 174.6° |
| S07 | C16 | N18 | C22 | 7.5° | 5.5° |
| C16 | S07 | C06 | H2 | 177.8° | 180.0° |
| C16 | N18 | C17 | C22 | 180.0° | 180.0° |
| C16 | N18 | C22 | N23 | 0.4° | 94.9° |
| C16 | N18 | C22 | C27 | 179.7° | 85.3° |
| C16 | N18 | C17 | H7 | 180.0° | 90.0° |
| C16 | N18 | C17 | H8 | 60.0° | 150.0° |
| C16 | N18 | C17 | H9 | 60.0° | 30.0° |
| C17 | N18 | C22 | N23 | 179.6° | 85.1° |
| C17 | N18 | C22 | C27 | 0.3° | 94.7° |
| N18 | C17 | H7 | H8 | 120.0° | 120.0° |
| N18 | C17 | H7 | H9 | 120.0° | 120.0° |
| N18 | C17 | H8 | H9 | 120.0° | 119.9° |
| N18 | C22 | N23 | C27 | 179.9° | 179.8° |
| N18 | C22 | N23 | N24 | 179.9° | 180.0° |
| N18 | C22 | C27 | C26 | 178.5° | 179.8° |
| C22 | N18 | C17 | H7 | 0.1° | 90.0° |
| C22 | N18 | C17 | H8 | 120.0° | 30.1° |
| C22 | N18 | C17 | H9 | 120.1° | 150.0° |
| N18 | C22 | C27 | H14 | 1.5° | 0.0° |
| C22 | N23 | N24 | C25 | 2.1° | 0.0° |
| N23 | C22 | C27 | C26 | 1.6° | 0.5° |
| N23 | C22 | C27 | H14 | 178.4° | 179.8° |
| N24 | N23 | C22 | C27 | 0.2° | 0.2° |
| N23 | N24 | C25 | C26 | 2.7° | 0.0° |
| N23 | N24 | C25 | N20 | 179.9° | 180.0° |
| C22 | C27 | C26 | H14 | 180.0° | 179.7° |
| C22 | C27 | C26 | C25 | 0.9° | 0.4° |
| C22 | C27 | C26 | C21 | 179.8° | 179.8° |
| C09 | C08 | C14 | H3 | 180.0° | 179.7° |
| C09 | C08 | C14 | S15 | 177.8° | 180.0° |
| C08 | C09 | C10 | H4 | 180.0° | 179.9° |
| C09 | C08 | C14 | C13 | 0.6° | 0.0° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C08 | C09 | C10 | H5 | 179.7° | 180.0° |
| C08 | C14 | S15 | C13 | 178.5° | 179.9° |
| C08 | C14 | S15 | C19 | 179.9° | 180.0° |
| C14 | C08 | C09 | C10 | 0.7° | 0.0° |
| C08 | C14 | C13 | N12 | 179.7° | 180.0° |
| C08 | C14 | C13 | C11 | 0.2° | 0.0° |
| C14 | C08 | C09 | H4 | 179.3° | 179.9° |
| N24 | C25 | C26 | C27 | 1.2° | 0.2° |
| N24 | C25 | C26 | N20 | 177.3° | 179.9° |
| N24 | C25 | C26 | C21 | 178.0° | 180.0° |
| N24 | C25 | N20 | C19 | 18.0° | 0.1° |
| N24 | C25 | N20 | H10 | 162.0° | 180.0° |
| C14 | S15 | C19 | N20 | 179.4° | 180.0° |
| C14 | S15 | C19 | N12 | 1.3° | 0.0° |
| S15 | C14 | C13 | N12 | 1.1° | 0.1° |
| S15 | C14 | C13 | C11 | 178.5° | 180.0° |
| S15 | C14 | C08 | H3 | 2.2° | 0.3° |
| C19 | S15 | C14 | C13 | 1.3° | 0.0° |
| S15 | C19 | N20 | C25 | 4.0° | 180.0° |
| S15 | C19 | N20 | N12 | 178.0° | 179.9° |
| S15 | C19 | N12 | C13 | 0.9° | 0.1° |
| S15 | C19 | N20 | H10 | 176.0° | 0.0° |
| C09 | C10 | C11 | H5 | 180.0° | 179.9° |
| C09 | C10 | C11 | C13 | 0.1° | 0.1° |
| C10 | C09 | C08 | H3 | 179.3° | 179.7° |
| C09 | C10 | C11 | H6 | 179.8° | 179.9° |
| C14 | C13 | N12 | C19 | 0.1° | 0.1° |
| C14 | C13 | C11 | C10 | 0.2° | 0.0° |
| C14 | C13 | N12 | C11 | 179.5° | 180.0° |
| C13 | C14 | C08 | H3 | 179.4° | 179.8° |
| C14 | C13 | C11 | H6 | 179.8° | 180.0° |
| C27 | C26 | C25 | C21 | 179.2° | 179.8° |
| C27 | C26 | C25 | N20 | 178.5° | 179.7° |
| C27 | C26 | C21 | H11 | 89.6° | 89.8° |
| C27 | C26 | C21 | H12 | 150.4° | 30.2° |
| C27 | C26 | C21 | H13 | 30.4° | 150.3° |
| C26 | C25 | N20 | C19 | 159.4° | 180.0° |
| C26 | C25 | N20 | H10 | 20.6° | 0.1° |
| C25 | C26 | C21 | H11 | 89.6° | 90.0° |
| C25 | C26 | C21 | H12 | 30.4° | 150.0° |
| C25 | C26 | C21 | H13 | 150.4° | 29.9° |
| C25 | C26 | C27 | H14 | 179.1° | 179.8° |
| N20 | C25 | C26 | C21 | 0.7° | 0.1° |
| C25 | N20 | C19 | H10 | 180.0° | 179.9° |
| C25 | N20 | C19 | N12 | 178.0° | 0.0° |
| C26 | C21 | H11 | H12 | 120.0° | 120.0° |
| C26 | C21 | H11 | H13 | 120.0° | 120.0° |
| C26 | C21 | H12 | H13 | 120.0° | 120.0° |
| C21 | C26 | C27 | H14 | 0.2° | 0.0° |
| N20 | C19 | N12 | C13 | 179.2° | 180.0° |
| C19 | N12 | C13 | C11 | 179.4° | 180.0° |
| N12 | C19 | N20 | H10 | 2.0° | 179.9° |
| C10 | C11 | C13 | N12 | 179.3° | 179.9° |
| C10 | C11 | C13 | H6 | 180.0° | 179.9° |
| C11 | C10 | C09 | H4 | 179.7° | 180.0° |
| N12 | C13 | C11 | H6 | 0.8° | 0.0° |
| C13 | C11 | C10 | H5 | 179.8° | 180.0° |
| H3 | C08 | C09 | H4 | 0.7° | 0.2° |
| H4 | C09 | C10 | H5 | 0.3° | 0.1° |
| H5 | C10 | C11 | H6 | 0.2° | 0.1° |
| H7 | C17 | H8 | H9 | 120.0° | 120.1° |
| H11 | C21 | H12 | H13 | 120.0° | 120.0° |
