A1I38
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C03 | doub | 1.22Å | 1.23Å | |
| C03 | O02 | sing | 1.35Å | 1.20Å | |
| C03 | C04 | sing | 1.47Å | 1.51Å | |
| C05 | C04 | doub | 1.35Å | 1.37Å | Aromatic |
| C05 | S06 | sing | 1.71Å | 1.79Å | Aromatic |
| C04 | N07 | sing | 1.34Å | 1.33Å | Aromatic |
| S06 | C08 | sing | 1.76Å | 1.65Å | Aromatic |
| N07 | C08 | doub | 1.30Å | 1.35Å | Aromatic |
| C08 | N20 | sing | 1.39Å | 1.41Å | |
| N20 | C22 | sing | 1.37Å | 1.44Å | Aromatic |
| N20 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| N24 | C23 | sing | 1.32Å | 1.30Å | Aromatic |
| N24 | N25 | doub | 1.28Å | 1.32Å | Aromatic |
| C22 | C21 | doub | 1.34Å | 1.56Å | Aromatic |
| C23 | C28 | doub | 1.41Å | 1.36Å | Aromatic |
| N25 | C26 | sing | 1.33Å | 1.32Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.69Å | Aromatic |
| S16 | C17 | sing | 1.76Å | 1.74Å | Aromatic |
| C28 | C21 | sing | 1.46Å | 1.53Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | N18 | sing | 1.39Å | 1.37Å | |
| C27 | C19 | sing | 1.51Å | 1.50Å | |
| C17 | N18 | sing | 1.38Å | 1.36Å | |
| C17 | N13 | doub | 1.29Å | 1.33Å | Aromatic |
| C14 | N13 | sing | 1.35Å | 1.36Å | Aromatic |
| C14 | C09 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C09 | doub | 1.37Å | 1.37Å | Aromatic |
| O02 | H1 | sing | 0.97Å | 0.95Å | |
| C05 | 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 | |
| N18 | H7 | sing | 0.97Å | 1.00Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C03 | O02 | 122.9° | 120.0° |
| O01 | C03 | C04 | 118.4° | 120.0° |
| O02 | C03 | C04 | 118.2° | 120.0° |
| C03 | O02 | H1 | 109.5° | 117.0° |
| C03 | C04 | C05 | 119.6° | 122.5° |
| C03 | C04 | N07 | 123.0° | 122.5° |
| C04 | C05 | S06 | 106.7° | 109.2° |
| C05 | C04 | N07 | 117.3° | 115.0° |
| C04 | C05 | H2 | 126.7° | 125.4° |
| C05 | S06 | C08 | 89.2° | 90.7° |
| S06 | C05 | H2 | 126.6° | 125.4° |
| C04 | N07 | C08 | 109.6° | 115.7° |
| S06 | C08 | N07 | 116.9° | 109.5° |
| S06 | C08 | N20 | 127.2° | 125.3° |
| N07 | C08 | N20 | 115.4° | 125.2° |
| C08 | N20 | C22 | 124.5° | 125.1° |
| C08 | N20 | C23 | 124.2° | 125.1° |
| C22 | N20 | C23 | 110.3° | 109.9° |
| N20 | C22 | C21 | 107.0° | 110.0° |
| N20 | C22 | H12 | 126.5° | 125.0° |
| N20 | C23 | N24 | 125.3° | 134.0° |
| N20 | C23 | C28 | 111.1° | 106.9° |
| C23 | N24 | N25 | 121.2° | 122.0° |
| N24 | C23 | C28 | 123.4° | 119.2° |
| N24 | N25 | C26 | 119.3° | 123.1° |
| C22 | C21 | C28 | 99.7° | 106.9° |
| C22 | C21 | H11 | 130.1° | 126.6° |
| C21 | C22 | H12 | 126.5° | 125.0° |
| C23 | C28 | C21 | 111.1° | 106.3° |
| C23 | C28 | C27 | 116.9° | 118.5° |
| N25 | C26 | C27 | 122.1° | 119.9° |
| N25 | C26 | N18 | 116.1° | 120.1° |
| C11 | C12 | C15 | 123.2° | 120.2° |
| C12 | C11 | C10 | 118.9° | 120.0° |
| C12 | C11 | H5 | 120.5° | 120.0° |
| C11 | C12 | H6 | 118.4° | 119.9° |
| C12 | C15 | S16 | 130.0° | 131.1° |
| C12 | C15 | C14 | 117.3° | 120.4° |
| C15 | C12 | H6 | 118.4° | 120.0° |
| C15 | S16 | C17 | 89.6° | 90.4° |
| S16 | C15 | C14 | 112.6° | 108.4° |
| S16 | C17 | N18 | 125.2° | 124.8° |
| S16 | C17 | N13 | 111.5° | 110.4° |
| C21 | C28 | C27 | 132.0° | 135.2° |
| C28 | C21 | H11 | 130.2° | 126.5° |
| C28 | C27 | C26 | 116.8° | 117.4° |
| C28 | C27 | C19 | 122.6° | 121.3° |
| C11 | C10 | C09 | 119.1° | 120.5° |
| C11 | C10 | H4 | 120.4° | 119.7° |
| C10 | C11 | H5 | 120.6° | 120.0° |
| C15 | C14 | N13 | 111.4° | 112.9° |
| C15 | C14 | C09 | 121.4° | 118.4° |
| C27 | C26 | N18 | 121.8° | 120.0° |
| C26 | C27 | C19 | 120.6° | 121.3° |
| C26 | N18 | C17 | 124.1° | 120.0° |
| C26 | N18 | H7 | 117.9° | 120.0° |
| C27 | C19 | H8 | 109.5° | 109.5° |
| C27 | C19 | H9 | 109.5° | 109.5° |
| C27 | C19 | H10 | 109.4° | 109.5° |
| N18 | C17 | N13 | 123.1° | 124.8° |
| C17 | N18 | H7 | 118.0° | 120.0° |
| C17 | N13 | C14 | 114.6° | 117.9° |
| N13 | C14 | C09 | 127.1° | 128.8° |
| C14 | C09 | C10 | 120.1° | 120.5° |
| C14 | C09 | H3 | 120.0° | 119.8° |
| C10 | C09 | H3 | 119.9° | 119.7° |
| C09 | C10 | H4 | 120.5° | 119.8° |
| H8 | C19 | H9 | 109.4° | 109.5° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C03 | O02 | C04 | 172.1° | 180.0° |
| O01 | C03 | C04 | C05 | 18.3° | 0.2° |
| O01 | C03 | C04 | N07 | 165.9° | 180.0° |
| O01 | C03 | O02 | H1 | 0.0° | 0.0° |
| O02 | C03 | C04 | C05 | 154.2° | 179.8° |
| O02 | C03 | C04 | N07 | 21.7° | 0.0° |
| C03 | C04 | C05 | N07 | 176.1° | 179.8° |
| C03 | C04 | C05 | S06 | 179.4° | 180.0° |
| C03 | C04 | N07 | C08 | 175.8° | 179.7° |
| C04 | C03 | O02 | H1 | 172.1° | 180.0° |
| C03 | C04 | C05 | H2 | 0.6° | 0.0° |
| C04 | C05 | S06 | H2 | 180.0° | 180.0° |
| C04 | C05 | S06 | C08 | 4.5° | 0.0° |
| C05 | C04 | N07 | C08 | 0.2° | 0.5° |
| S06 | C05 | C04 | N07 | 3.3° | 0.3° |
| C05 | S06 | C08 | N07 | 5.1° | 0.3° |
| C05 | S06 | C08 | N20 | 176.1° | 180.0° |
| C04 | N07 | C08 | S06 | 4.1° | 0.5° |
| C04 | N07 | C08 | N20 | 176.2° | 179.8° |
| N07 | C04 | C05 | H2 | 176.7° | 179.7° |
| S06 | C08 | N07 | N20 | 172.1° | 179.7° |
| S06 | C08 | N20 | C22 | 174.5° | 180.0° |
| S06 | C08 | N20 | C23 | 6.8° | 0.3° |
| C08 | S06 | C05 | H2 | 175.5° | 180.0° |
| N07 | C08 | N20 | C22 | 3.4° | 0.4° |
| N07 | C08 | N20 | C23 | 164.3° | 179.9° |
| C08 | N20 | C22 | C23 | 169.2° | 179.7° |
| C08 | N20 | C23 | N24 | 9.0° | 0.0° |
| C08 | N20 | C22 | C21 | 178.8° | 180.0° |
| C08 | N20 | C23 | C28 | 175.5° | 180.0° |
| C08 | N20 | C22 | H12 | 1.2° | 0.0° |
| C22 | N20 | C23 | N24 | 178.2° | 179.7° |
| N20 | C22 | C21 | H12 | 180.0° | 180.0° |
| C22 | N20 | C23 | C28 | 6.3° | 0.3° |
| N20 | C22 | C21 | C28 | 8.7° | 0.1° |
| N20 | C22 | C21 | H11 | 171.3° | 180.0° |
| N20 | C23 | N24 | C28 | 175.0° | 180.0° |
| N20 | C23 | N24 | N25 | 178.7° | 179.9° |
| C23 | N20 | C22 | C21 | 9.7° | 0.2° |
| N20 | C23 | C28 | C21 | 0.1° | 0.2° |
| N20 | C23 | C28 | C27 | 179.9° | 180.0° |
| C23 | N20 | C22 | H12 | 170.3° | 179.8° |
| C23 | N24 | N25 | C26 | 4.4° | 0.1° |
| N24 | C23 | C28 | C21 | 175.7° | 179.8° |
| N24 | C23 | C28 | C27 | 4.3° | 0.0° |
| N25 | N24 | C23 | C28 | 6.3° | 0.1° |
| N24 | N25 | C26 | C27 | 0.8° | 0.1° |
| N24 | N25 | C26 | N18 | 178.9° | 180.0° |
| C22 | C21 | C28 | C23 | 5.4° | 0.1° |
| C22 | C21 | C28 | H11 | 180.0° | 179.9° |
| C22 | C21 | C28 | C27 | 174.6° | 179.8° |
| C23 | C28 | C21 | C27 | 179.9° | 179.7° |
| C23 | C28 | C27 | C26 | 0.7° | 0.0° |
| C23 | C28 | C27 | C19 | 179.5° | 180.0° |
| C23 | C28 | C21 | H11 | 174.5° | 179.8° |
| N25 | C26 | C27 | C28 | 0.9° | 0.0° |
| N25 | C26 | C27 | N18 | 179.7° | 179.9° |
| N25 | C26 | C27 | C19 | 177.9° | 180.0° |
| N25 | C26 | N18 | C17 | 16.2° | 0.1° |
| N25 | C26 | N18 | H7 | 163.8° | 180.0° |
| C11 | C12 | C15 | H6 | 180.0° | 180.0° |
| C11 | C12 | C15 | S16 | 177.2° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C11 | C12 | C15 | C14 | 0.2° | 0.3° |
| C12 | C11 | C10 | C09 | 2.4° | 0.0° |
| C12 | C11 | C10 | H4 | 177.6° | 180.0° |
| C12 | C15 | S16 | C14 | 177.1° | 179.8° |
| C12 | C15 | S16 | C17 | 180.0° | 180.0° |
| C15 | C12 | C11 | C10 | 2.2° | 0.0° |
| C12 | C15 | C14 | N13 | 177.8° | 179.7° |
| C12 | C15 | C14 | C09 | 1.7° | 0.6° |
| C15 | C12 | C11 | H5 | 177.8° | 179.9° |
| C15 | S16 | C17 | N18 | 180.0° | 180.0° |
| C15 | S16 | C17 | N13 | 4.9° | 0.5° |
| S16 | C15 | C14 | N13 | 0.2° | 0.1° |
| S16 | C15 | C14 | C09 | 175.9° | 179.7° |
| S16 | C15 | C12 | H6 | 2.8° | 0.0° |
| C17 | S16 | C15 | C14 | 2.9° | 0.2° |
| S16 | C17 | N18 | C26 | 7.2° | 180.0° |
| S16 | C17 | N18 | N13 | 174.5° | 179.5° |
| S16 | C17 | N13 | C14 | 5.9° | 0.7° |
| S16 | C17 | N18 | H7 | 172.8° | 0.1° |
| C21 | C28 | C27 | C26 | 179.2° | 179.7° |
| C21 | C28 | C27 | C19 | 0.4° | 0.3° |
| C28 | C21 | C22 | H12 | 171.3° | 179.9° |
| C28 | C27 | C26 | C19 | 178.8° | 180.0° |
| C28 | C27 | C26 | N18 | 179.4° | 180.0° |
| C28 | C27 | C19 | H8 | 89.4° | 90.0° |
| C28 | C27 | C19 | H9 | 150.7° | 30.1° |
| C28 | C27 | C19 | H10 | 30.6° | 150.0° |
| C27 | C28 | C21 | H11 | 5.4° | 0.1° |
| C11 | C10 | C09 | C14 | 0.7° | 0.3° |
| C11 | C10 | C09 | H4 | 180.0° | 180.0° |
| C11 | C10 | C09 | H3 | 179.4° | 180.0° |
| C10 | C11 | C12 | H6 | 177.8° | 180.0° |
| C15 | C14 | N13 | C17 | 3.7° | 0.5° |
| C15 | C14 | N13 | C09 | 175.8° | 179.7° |
| C15 | C14 | C09 | C10 | 1.4° | 0.6° |
| C15 | C14 | C09 | H3 | 178.6° | 179.7° |
| C14 | C15 | C12 | H6 | 179.8° | 179.7° |
| C27 | C26 | N18 | C17 | 163.5° | 180.0° |
| C27 | C26 | N18 | H7 | 16.5° | 0.1° |
| C26 | C27 | C19 | H8 | 89.4° | 90.0° |
| C26 | C27 | C19 | H9 | 30.6° | 150.0° |
| C26 | C27 | C19 | H10 | 150.6° | 30.1° |
| N18 | C26 | C27 | C19 | 1.8° | 0.1° |
| C26 | N18 | C17 | H7 | 180.0° | 179.9° |
| C26 | N18 | C17 | N13 | 178.3° | 0.5° |
| C27 | C19 | H8 | H9 | 120.0° | 120.0° |
| C27 | C19 | H8 | H10 | 120.0° | 120.0° |
| C27 | C19 | H9 | H10 | 120.0° | 119.9° |
| N18 | C17 | N13 | C14 | 178.9° | 179.8° |
| C17 | N13 | C14 | C09 | 179.6° | 179.2° |
| N13 | C17 | N18 | H7 | 1.7° | 179.4° |
| N13 | C14 | C09 | C10 | 176.9° | 179.8° |
| N13 | C14 | C09 | H3 | 3.1° | 0.1° |
| C14 | C09 | C10 | H3 | 180.0° | 179.7° |
| C14 | C09 | C10 | H4 | 179.3° | 179.7° |
| C09 | C10 | C11 | H5 | 177.6° | 179.9° |
| H3 | C09 | C10 | H4 | 0.7° | 0.0° |
| H4 | C10 | C11 | H5 | 2.4° | 0.1° |
| H5 | C11 | C12 | H6 | 2.2° | 0.1° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
| H11 | C21 | C22 | H12 | 8.7° | 0.0° |
