A1DC0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C19 | doub | 1.22Å | 1.23Å | |
| CL23 | C20 | sing | 1.74Å | 1.74Å | |
| C19 | C20 | sing | 1.47Å | 1.46Å | |
| C19 | N18 | sing | 1.35Å | 1.39Å | |
| C20 | C14 | doub | 1.36Å | 1.36Å | |
| N18 | C17 | sing | 1.34Å | 1.38Å | |
| CL26 | C5 | sing | 1.74Å | 1.75Å | |
| C14 | N16 | sing | 1.38Å | 1.37Å | |
| C14 | C13 | sing | 1.48Å | 1.52Å | |
| C17 | N16 | sing | 1.34Å | 1.38Å | |
| C17 | O22 | doub | 1.22Å | 1.22Å | |
| O15 | C13 | doub | 1.22Å | 1.24Å | |
| C13 | N10 | sing | 1.35Å | 1.34Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | N7 | sing | 1.47Å | 1.48Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | N7 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N7 | C1 | sing | 1.40Å | 1.40Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | CL25 | sing | 1.74Å | 1.74Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | CL24 | sing | 1.74Å | 1.75Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| N18 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C19 | C20 | 125.5° | 120.6° |
| O21 | C19 | N18 | 120.9° | 120.6° |
| CL23 | C20 | C19 | 117.3° | 120.8° |
| CL23 | C20 | C14 | 121.9° | 120.8° |
| C20 | C19 | N18 | 113.5° | 118.8° |
| C19 | C20 | C14 | 120.8° | 118.4° |
| C19 | N18 | C17 | 127.7° | 120.4° |
| C19 | N18 | H12 | 116.2° | 119.8° |
| C20 | C14 | N16 | 120.3° | 119.4° |
| C20 | C14 | C13 | 123.7° | 120.3° |
| N18 | C17 | N16 | 113.7° | 121.8° |
| N18 | C17 | O22 | 123.4° | 119.1° |
| C17 | N18 | H12 | 116.2° | 119.8° |
| CL26 | C5 | C6 | 118.0° | 120.0° |
| CL26 | C5 | C4 | 120.2° | 120.0° |
| N16 | C14 | C13 | 116.0° | 120.3° |
| C14 | N16 | C17 | 124.0° | 121.2° |
| C14 | N16 | H11 | 118.0° | 119.4° |
| C14 | C13 | O15 | 116.5° | 120.0° |
| C14 | C13 | N10 | 118.3° | 120.0° |
| N16 | C17 | O22 | 122.9° | 119.1° |
| C17 | N16 | H11 | 118.0° | 119.4° |
| O15 | C13 | N10 | 125.2° | 120.0° |
| C13 | N10 | C9 | 125.8° | 120.9° |
| C13 | N10 | C11 | 120.1° | 120.8° |
| C5 | C6 | C1 | 120.6° | 120.0° |
| C6 | C5 | C4 | 121.9° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C6 | C1 | N7 | 120.3° | 120.1° |
| C6 | C1 | C2 | 117.9° | 119.9° |
| C1 | C6 | H2 | 119.7° | 120.0° |
| C9 | C8 | N7 | 110.8° | 109.4° |
| C8 | C9 | N10 | 110.6° | 108.5° |
| C9 | C8 | H3 | 109.1° | 109.5° |
| C9 | C8 | H4 | 109.1° | 109.5° |
| C8 | C9 | H5 | 109.2° | 109.6° |
| C8 | C9 | H6 | 109.2° | 109.7° |
| C8 | N7 | C12 | 111.3° | 111.3° |
| C8 | N7 | C1 | 117.4° | 111.0° |
| N7 | C8 | H3 | 109.2° | 109.5° |
| N7 | C8 | H4 | 109.1° | 109.5° |
| C5 | C4 | CL25 | 121.4° | 119.9° |
| C5 | C4 | C3 | 117.0° | 120.2° |
| C9 | N10 | C11 | 113.9° | 118.3° |
| N10 | C9 | H5 | 109.2° | 109.6° |
| N10 | C9 | H6 | 109.2° | 109.6° |
| N10 | C11 | C12 | 111.0° | 108.5° |
| N10 | C11 | H7 | 109.1° | 109.7° |
| N10 | C11 | H8 | 109.1° | 109.8° |
| N7 | C12 | C11 | 110.2° | 109.3° |
| C12 | N7 | C1 | 117.7° | 111.0° |
| N7 | C12 | H9 | 109.3° | 109.5° |
| N7 | C12 | H10 | 109.3° | 109.5° |
| C12 | C11 | H7 | 109.1° | 109.6° |
| C12 | C11 | H8 | 109.1° | 109.6° |
| C11 | C12 | H9 | 109.3° | 109.5° |
| C11 | C12 | H10 | 109.3° | 109.4° |
| N7 | C1 | C2 | 121.9° | 120.0° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | H1 | 119.7° | 120.1° |
| CL25 | C4 | C3 | 121.6° | 119.9° |
| C4 | C3 | C2 | 122.0° | 120.0° |
| C4 | C3 | CL24 | 120.4° | 120.0° |
| C2 | C3 | CL24 | 117.6° | 120.0° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.8° |
| H7 | C11 | H8 | 109.4° | 109.6° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C19 | C20 | CL23 | 0.0° | 0.1° |
| O21 | C19 | C20 | N18 | 179.9° | 179.5° |
| O21 | C19 | C20 | C14 | 180.0° | 180.0° |
| O21 | C19 | N18 | C17 | 180.0° | 179.7° |
| O21 | C19 | N18 | H12 | 0.0° | 0.5° |
| CL23 | C20 | C19 | C14 | 180.0° | 179.9° |
| CL23 | C20 | C19 | N18 | 179.9° | 179.5° |
| CL23 | C20 | C14 | N16 | 180.0° | 180.0° |
| CL23 | C20 | C14 | C13 | 0.2° | 0.3° |
| C20 | C19 | N18 | C17 | 0.1° | 0.7° |
| C19 | C20 | C14 | N16 | 0.0° | 0.0° |
| C19 | C20 | C14 | C13 | 179.8° | 179.8° |
| C20 | C19 | N18 | H12 | 180.0° | 179.9° |
| N18 | C19 | C20 | C14 | 0.1° | 0.5° |
| C19 | N18 | C17 | H12 | 180.0° | 179.2° |
| C19 | N18 | C17 | N16 | 0.0° | 0.5° |
| C19 | N18 | C17 | O22 | 179.9° | 179.4° |
| C20 | C14 | N16 | C13 | 179.8° | 179.7° |
| C20 | C14 | N16 | C17 | 0.1° | 0.3° |
| C20 | C14 | C13 | O15 | 90.8° | 92.0° |
| C20 | C14 | C13 | N10 | 88.9° | 88.0° |
| C20 | C14 | N16 | H11 | 179.9° | 179.8° |
| N18 | C17 | N16 | C14 | 0.1° | 0.0° |
| N18 | C17 | N16 | O22 | 179.9° | 179.9° |
| N18 | C17 | N16 | H11 | 179.9° | 180.0° |
| CL26 | C5 | C6 | C4 | 179.9° | 180.0° |
| CL26 | C5 | C6 | C1 | 179.9° | 180.0° |
| CL26 | C5 | C4 | CL25 | 0.1° | 0.0° |
| CL26 | C5 | C4 | C3 | 179.9° | 180.0° |
| CL26 | C5 | C6 | H2 | 0.1° | 0.0° |
| C14 | N16 | C17 | H11 | 180.0° | 180.0° |
| C14 | N16 | C17 | O22 | 180.0° | 179.9° |
| N16 | C14 | C13 | O15 | 89.0° | 87.8° |
| N16 | C14 | C13 | N10 | 91.3° | 92.3° |
| C13 | C14 | N16 | C17 | 179.9° | 180.0° |
| C14 | C13 | O15 | N10 | 179.7° | 179.9° |
| C14 | C13 | N10 | C9 | 6.9° | 175.0° |
| C14 | C13 | N10 | C11 | 178.2° | 5.0° |
| C13 | C14 | N16 | H11 | 0.1° | 0.0° |
| N16 | C17 | N18 | H12 | 180.0° | 179.7° |
| O22 | C17 | N16 | H11 | 0.0° | 0.1° |
| O22 | C17 | N18 | H12 | 0.0° | 0.2° |
| O15 | C13 | N10 | C9 | 172.7° | 5.0° |
| O15 | C13 | N10 | C11 | 2.1° | 174.9° |
| C13 | N10 | C9 | C8 | 123.0° | 128.9° |
| C13 | N10 | C9 | C11 | 175.1° | 179.9° |
| C13 | N10 | C11 | C12 | 122.4° | 128.9° |
| C13 | N10 | C9 | H5 | 116.8° | 111.5° |
| C13 | N10 | C9 | H6 | 2.8° | 9.1° |
| C13 | N10 | C11 | H7 | 117.4° | 9.1° |
| C13 | N10 | C11 | H8 | 2.1° | 111.4° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | N7 | 179.8° | 179.7° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | CL25 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C1 | N7 | C8 | 9.4° | 0.3° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | C1 | N7 | C12 | 127.8° | 124.0° |
| C6 | C1 | N7 | C2 | 179.7° | 179.6° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C9 | C8 | N7 | H3 | 120.2° | 120.0° |
| C9 | C8 | N7 | H4 | 120.2° | 120.0° |
| C8 | C9 | N10 | H5 | 120.2° | 119.6° |
| C8 | C9 | N10 | H6 | 120.2° | 119.7° |
| C8 | C9 | N10 | C11 | 52.1° | 51.2° |
| C9 | C8 | N7 | C12 | 58.1° | 63.1° |
| C9 | C8 | N7 | C1 | 162.1° | 172.7° |
| C9 | C8 | H3 | H4 | 119.4° | 120.0° |
| C8 | C9 | H5 | H6 | 119.5° | 120.6° |
| N7 | C8 | C9 | N10 | 53.6° | 53.8° |
| C8 | N7 | C12 | C1 | 139.7° | 124.2° |
| C8 | N7 | C12 | C11 | 58.5° | 63.1° |
| C8 | N7 | C1 | C2 | 170.3° | 179.9° |
| N7 | C8 | H3 | H4 | 119.4° | 120.1° |
| N7 | C8 | C9 | H5 | 66.6° | 65.8° |
| N7 | C8 | C9 | H6 | 173.7° | 173.5° |
| C8 | N7 | C12 | H9 | 61.6° | 176.9° |
| C8 | N7 | C12 | H10 | 178.6° | 56.8° |
| C5 | C4 | CL25 | C3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | CL24 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C9 | N10 | C11 | C12 | 53.0° | 51.2° |
| N10 | C9 | C8 | H3 | 66.7° | 66.1° |
| N10 | C9 | C8 | H4 | 173.8° | 173.8° |
| N10 | C9 | H5 | H6 | 119.4° | 120.5° |
| C9 | N10 | C11 | H7 | 67.2° | 170.9° |
| C9 | N10 | C11 | H8 | 173.3° | 68.5° |
| N10 | C11 | C12 | N7 | 55.1° | 53.8° |
| N10 | C11 | C12 | H7 | 120.3° | 119.8° |
| N10 | C11 | C12 | H8 | 120.2° | 119.9° |
| C11 | N10 | C9 | H5 | 68.1° | 68.5° |
| C11 | N10 | C9 | H6 | 172.3° | 170.9° |
| N10 | C11 | H7 | H8 | 119.3° | 120.6° |
| N10 | C11 | C12 | H9 | 65.0° | 173.8° |
| N10 | C11 | C12 | H10 | 175.2° | 66.1° |
| N7 | C12 | C11 | H9 | 120.1° | 120.0° |
| N7 | C12 | C11 | H10 | 120.1° | 120.0° |
| C12 | N7 | C1 | C2 | 52.5° | 55.6° |
| C12 | N7 | C8 | H3 | 62.1° | 56.8° |
| C12 | N7 | C8 | H4 | 178.3° | 176.9° |
| N7 | C12 | C11 | H7 | 65.2° | 173.6° |
| N7 | C12 | C11 | H8 | 175.3° | 66.0° |
| N7 | C12 | H9 | H10 | 119.7° | 120.1° |
| C11 | C12 | N7 | C1 | 161.8° | 172.8° |
| C12 | C11 | H7 | H8 | 119.3° | 120.3° |
| C11 | C12 | H9 | H10 | 119.7° | 120.0° |
| N7 | C1 | C2 | C3 | 179.8° | 179.7° |
| N7 | C1 | C2 | H1 | 0.1° | 0.4° |
| N7 | C1 | C6 | H2 | 0.2° | 0.3° |
| C1 | N7 | C8 | H3 | 77.7° | 67.3° |
| C1 | N7 | C8 | H4 | 41.9° | 52.8° |
| C1 | N7 | C12 | H9 | 78.0° | 52.8° |
| C1 | N7 | C12 | H10 | 41.7° | 67.3° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | CL24 | 179.9° | 179.9° |
| C2 | C1 | C6 | H2 | 180.0° | 180.0° |
| CL25 | C4 | C3 | C2 | 180.0° | 180.0° |
| CL25 | C4 | C3 | CL24 | 0.0° | 0.1° |
| C4 | C3 | C2 | CL24 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.9° | 179.9° |
| CL24 | C3 | C2 | H1 | 0.1° | 0.1° |
| H3 | C8 | C9 | H5 | 173.1° | 174.2° |
| H3 | C8 | C9 | H6 | 53.5° | 53.6° |
| H4 | C8 | C9 | H5 | 53.6° | 54.2° |
| H4 | C8 | C9 | H6 | 66.0° | 66.5° |
| H7 | C11 | C12 | H9 | 174.7° | 66.4° |
| H7 | C11 | C12 | H10 | 54.9° | 53.6° |
| H8 | C11 | C12 | H9 | 55.2° | 54.0° |
| H8 | C11 | C12 | H10 | 64.6° | 174.0° |
