A1H2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL13 | C12 | sing | 1.74Å | 1.73Å | |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.35Å | |
| N3 | C4 | sing | 1.35Å | 1.34Å | |
| O5 | C4 | doub | 1.22Å | 1.22Å | |
| C2 | N9 | sing | 1.35Å | 1.35Å | |
| C4 | C6 | sing | 1.47Å | 1.46Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| N9 | C10 | sing | 1.40Å | 1.40Å | |
| N9 | N8 | sing | 1.40Å | 1.41Å | |
| C14 | O15 | sing | 1.36Å | 1.35Å | |
| C14 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| O15 | C16 | sing | 1.36Å | 1.37Å | |
| C10 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N8 | doub | 1.31Å | 1.32Å | |
| C6 | N7 | sing | 1.40Å | 1.39Å | |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.41Å | 1.41Å | |
| C17 | C18 | doub | 1.36Å | 1.38Å | |
| C23 | C18 | sing | 1.51Å | 1.52Å | |
| C16 | N22 | doub | 1.31Å | 1.33Å | |
| C28 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | CL27 | sing | 1.74Å | 1.73Å | |
| C18 | C19 | sing | 1.41Å | 1.43Å | |
| N22 | N21 | sing | 1.40Å | 1.40Å | |
| C19 | N21 | sing | 1.35Å | 1.36Å | |
| C19 | O20 | doub | 1.22Å | 1.22Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| N21 | H10 | sing | 0.97Å | 1.00Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL13 | C12 | C11 | 119.5° | 120.0° |
| CL13 | C12 | C14 | 120.4° | 120.0° |
| O1 | C2 | N3 | 117.6° | 119.4° |
| O1 | C2 | N9 | 123.5° | 119.4° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | C14 | 120.1° | 120.0° |
| C12 | C11 | H1 | 119.9° | 120.0° |
| C11 | C10 | N9 | 115.5° | 120.0° |
| C11 | C10 | C28 | 119.6° | 120.0° |
| C10 | C11 | H1 | 119.9° | 120.0° |
| C12 | C14 | O15 | 119.5° | 120.0° |
| C12 | C14 | C26 | 120.2° | 120.1° |
| C2 | N3 | C4 | 124.9° | 120.1° |
| N3 | C2 | N9 | 118.9° | 121.2° |
| C2 | N3 | H7 | 117.5° | 120.0° |
| N3 | C4 | O5 | 120.7° | 120.5° |
| N3 | C4 | C6 | 116.8° | 119.0° |
| C4 | N3 | H7 | 117.5° | 119.9° |
| O5 | C4 | C6 | 122.5° | 120.5° |
| C2 | N9 | C10 | 121.1° | 119.5° |
| C2 | N9 | N8 | 118.8° | 120.9° |
| C4 | C6 | N8 | 117.5° | 119.0° |
| C4 | C6 | N7 | 119.7° | 120.5° |
| C24 | C23 | C25 | 107.5° | 109.5° |
| C24 | C23 | C18 | 108.2° | 109.5° |
| C24 | C23 | H3 | 108.5° | 109.4° |
| C23 | C24 | H4 | 109.5° | 109.5° |
| C23 | C24 | H5 | 109.5° | 109.5° |
| C23 | C24 | H6 | 109.5° | 109.5° |
| C10 | N9 | N8 | 120.1° | 119.6° |
| N9 | C10 | C28 | 124.8° | 120.0° |
| N9 | N8 | C6 | 123.0° | 119.8° |
| O15 | C14 | C26 | 120.3° | 120.0° |
| C14 | O15 | C16 | 119.4° | 118.0° |
| C14 | C26 | C28 | 119.7° | 120.0° |
| C14 | C26 | CL27 | 121.0° | 120.0° |
| O15 | C16 | C17 | 117.6° | 119.8° |
| O15 | C16 | N22 | 122.4° | 119.7° |
| C10 | C28 | C26 | 120.2° | 120.0° |
| C10 | C28 | H14 | 119.9° | 120.0° |
| N8 | C6 | N7 | 122.8° | 120.5° |
| C6 | N7 | H8 | 120.0° | 120.0° |
| C6 | N7 | H9 | 120.0° | 120.0° |
| C25 | C23 | C18 | 115.4° | 109.5° |
| C25 | C23 | H3 | 108.5° | 109.5° |
| C23 | C25 | H11 | 109.5° | 109.5° |
| C23 | C25 | H12 | 109.4° | 109.5° |
| C23 | C25 | H13 | 109.4° | 109.5° |
| C16 | C17 | C18 | 121.0° | 119.7° |
| C17 | C16 | N22 | 120.0° | 120.5° |
| C16 | C17 | H2 | 119.5° | 120.1° |
| C17 | C18 | C23 | 122.8° | 120.4° |
| C17 | C18 | C19 | 117.6° | 119.3° |
| C18 | C17 | H2 | 119.5° | 120.2° |
| C23 | C18 | C19 | 119.6° | 120.3° |
| C18 | C23 | H3 | 108.4° | 109.5° |
| C16 | N22 | N21 | 120.7° | 120.7° |
| C28 | C26 | CL27 | 119.3° | 120.0° |
| C26 | C28 | H14 | 119.9° | 120.0° |
| C18 | C19 | N21 | 120.0° | 119.5° |
| C18 | C19 | O20 | 122.2° | 120.2° |
| N22 | N21 | C19 | 120.7° | 120.2° |
| N22 | N21 | H10 | 119.7° | 119.9° |
| N21 | C19 | O20 | 117.8° | 120.2° |
| C19 | N21 | H10 | 119.6° | 119.9° |
| H4 | C24 | H5 | 109.5° | 109.4° |
| H4 | C24 | H6 | 109.5° | 109.5° |
| H5 | C24 | H6 | 109.5° | 109.4° |
| H8 | N7 | H9 | 120.0° | 120.0° |
| H11 | C25 | H12 | 109.4° | 109.4° |
| H11 | C25 | H13 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL13 | C12 | C11 | C14 | 179.4° | 180.0° |
| CL13 | C12 | C11 | C10 | 179.3° | 179.9° |
| CL13 | C12 | C14 | O15 | 1.2° | 0.0° |
| CL13 | C12 | C14 | C26 | 179.2° | 180.0° |
| CL13 | C12 | C11 | H1 | 0.7° | 0.3° |
| O1 | C2 | N3 | N9 | 178.7° | 179.7° |
| O1 | C2 | N3 | C4 | 178.5° | 179.7° |
| O1 | C2 | N9 | C10 | 2.5° | 0.0° |
| O1 | C2 | N9 | N8 | 180.0° | 180.0° |
| O1 | C2 | N3 | H7 | 1.5° | 0.4° |
| C12 | C11 | C10 | H1 | 180.0° | 179.6° |
| C12 | C11 | C10 | N9 | 178.9° | 180.0° |
| C11 | C12 | C14 | O15 | 179.4° | 180.0° |
| C11 | C12 | C14 | C26 | 1.4° | 0.0° |
| C12 | C11 | C10 | C28 | 1.5° | 0.1° |
| C10 | C11 | C12 | C14 | 1.3° | 0.0° |
| C11 | C10 | N9 | C2 | 110.7° | 48.7° |
| C11 | C10 | N9 | C28 | 177.3° | 179.9° |
| C11 | C10 | N9 | N8 | 66.7° | 131.3° |
| C11 | C10 | C28 | C26 | 1.7° | 0.1° |
| C11 | C10 | C28 | H14 | 178.2° | 180.0° |
| C12 | C14 | O15 | C26 | 178.0° | 180.0° |
| C12 | C14 | O15 | C16 | 82.4° | 90.0° |
| C12 | C14 | C26 | C28 | 1.7° | 0.0° |
| C12 | C14 | C26 | CL27 | 179.4° | 179.9° |
| C14 | C12 | C11 | H1 | 178.7° | 179.7° |
| C2 | N3 | C4 | H7 | 180.0° | 179.9° |
| C2 | N3 | C4 | O5 | 178.1° | 179.7° |
| C2 | N3 | C4 | C6 | 2.0° | 0.0° |
| N3 | C2 | N9 | C10 | 176.1° | 179.7° |
| N3 | C2 | N9 | N8 | 1.4° | 0.3° |
| N3 | C4 | O5 | C6 | 179.8° | 179.7° |
| C4 | N3 | C2 | N9 | 0.2° | 0.0° |
| N3 | C4 | C6 | N8 | 2.3° | 0.3° |
| N3 | C4 | C6 | N7 | 177.1° | 180.0° |
| O5 | C4 | C6 | N8 | 177.9° | 180.0° |
| O5 | C4 | C6 | N7 | 2.7° | 0.3° |
| O5 | C4 | N3 | H7 | 1.8° | 0.4° |
| C2 | N9 | C10 | N8 | 177.4° | 180.0° |
| C2 | N9 | C10 | C28 | 66.5° | 131.2° |
| C2 | N9 | N8 | C6 | 1.0° | 0.6° |
| N9 | C2 | N3 | H7 | 179.8° | 179.9° |
| C4 | C6 | N8 | N9 | 0.8° | 0.6° |
| C4 | C6 | N8 | N7 | 179.4° | 179.7° |
| C6 | C4 | N3 | H7 | 178.0° | 180.0° |
| C4 | C6 | N7 | H8 | 179.3° | 0.1° |
| C4 | C6 | N7 | H9 | 0.7° | 180.0° |
| C24 | C23 | C25 | C18 | 120.9° | 120.0° |
| C24 | C23 | C25 | H3 | 117.2° | 119.9° |
| C24 | C23 | C18 | C17 | 88.6° | 120.0° |
| C24 | C23 | C18 | H3 | 117.5° | 120.0° |
| C24 | C23 | C18 | C19 | 90.7° | 60.1° |
| C23 | C24 | H4 | H5 | 120.0° | 120.0° |
| C23 | C24 | H4 | H6 | 120.0° | 120.1° |
| C23 | C24 | H5 | H6 | 120.0° | 120.0° |
| C24 | C23 | C25 | H11 | 180.0° | 180.0° |
| C24 | C23 | C25 | H12 | 60.0° | 60.0° |
| C24 | C23 | C25 | H13 | 60.0° | 60.0° |
| C10 | N9 | N8 | C6 | 176.5° | 179.4° |
| N9 | C10 | C28 | C26 | 178.9° | 180.0° |
| N9 | C10 | C11 | H1 | 1.2° | 0.4° |
| N9 | C10 | C28 | H14 | 1.1° | 0.1° |
| N8 | N9 | C10 | C28 | 116.0° | 48.8° |
| N9 | N8 | C6 | N7 | 178.5° | 179.7° |
| C14 | O15 | C16 | C17 | 158.4° | 179.7° |
| C14 | O15 | C16 | N22 | 21.2° | 0.0° |
| O15 | C14 | C26 | C28 | 179.6° | 180.0° |
| O15 | C14 | C26 | CL27 | 1.4° | 0.1° |
| C26 | C14 | O15 | C16 | 95.6° | 90.0° |
| C14 | C26 | C28 | C10 | 1.8° | 0.0° |
| C14 | C26 | C28 | CL27 | 179.0° | 179.9° |
| C14 | C26 | C28 | H14 | 178.1° | 180.0° |
| O15 | C16 | C17 | N22 | 179.6° | 179.7° |
| O15 | C16 | C17 | C18 | 180.0° | 179.7° |
| O15 | C16 | N22 | N21 | 180.0° | 179.7° |
| O15 | C16 | C17 | H2 | 0.0° | 0.3° |
| C10 | C28 | C26 | H14 | 180.0° | 179.9° |
| C10 | C28 | C26 | CL27 | 179.2° | 179.9° |
| C28 | C10 | C11 | H1 | 178.6° | 179.7° |
| N8 | C6 | N7 | H8 | 0.0° | 179.7° |
| N8 | C6 | N7 | H9 | 180.0° | 0.3° |
| C6 | N7 | H8 | H9 | 180.0° | 179.9° |
| C25 | C23 | C18 | C17 | 32.0° | 120.0° |
| C25 | C23 | C18 | H3 | 121.9° | 120.0° |
| C25 | C23 | C18 | C19 | 148.7° | 59.9° |
| C25 | C23 | C24 | H4 | 180.0° | 180.0° |
| C25 | C23 | C24 | H5 | 60.0° | 60.0° |
| C25 | C23 | C24 | H6 | 60.0° | 60.0° |
| C23 | C25 | H11 | H12 | 120.0° | 120.0° |
| C23 | C25 | H11 | H13 | 120.0° | 120.0° |
| C23 | C25 | H12 | H13 | 120.0° | 120.0° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | C23 | 179.7° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | N22 | N21 | 0.4° | 0.0° |
| C17 | C18 | C23 | C19 | 179.3° | 179.9° |
| C18 | C17 | C16 | N22 | 0.4° | 0.0° |
| C17 | C18 | C19 | N21 | 0.4° | 0.0° |
| C17 | C18 | C19 | O20 | 180.0° | 180.0° |
| C17 | C18 | C23 | H3 | 153.9° | 0.0° |
| C23 | C18 | C19 | N21 | 179.7° | 179.9° |
| C23 | C18 | C19 | O20 | 0.6° | 0.1° |
| C23 | C18 | C17 | H2 | 0.3° | 0.0° |
| C18 | C23 | C24 | H4 | 54.6° | 59.9° |
| C18 | C23 | C24 | H5 | 174.6° | 60.0° |
| C18 | C23 | C24 | H6 | 65.4° | 180.0° |
| C18 | C23 | C25 | H11 | 59.0° | 60.0° |
| C18 | C23 | C25 | H12 | 60.9° | 180.0° |
| C18 | C23 | C25 | H13 | 179.1° | 60.0° |
| C16 | N22 | N21 | C19 | 0.4° | 0.0° |
| N22 | C16 | C17 | H2 | 179.6° | 180.0° |
| C16 | N22 | N21 | H10 | 179.6° | 180.0° |
| CL27 | C26 | C28 | H14 | 0.8° | 0.0° |
| C18 | C19 | N21 | N22 | 0.4° | 0.0° |
| C18 | C19 | N21 | O20 | 179.7° | 180.0° |
| C19 | C18 | C17 | H2 | 179.7° | 180.0° |
| C19 | C18 | C23 | H3 | 26.8° | 180.0° |
| C18 | C19 | N21 | H10 | 179.6° | 180.0° |
| N22 | N21 | C19 | H10 | 180.0° | 180.0° |
| N22 | N21 | C19 | O20 | 179.9° | 180.0° |
| O20 | C19 | N21 | H10 | 0.1° | 0.0° |
| H3 | C23 | C24 | H4 | 62.9° | 60.1° |
| H3 | C23 | C24 | H5 | 57.1° | 180.0° |
| H3 | C23 | C24 | H6 | 177.2° | 60.0° |
| H3 | C23 | C25 | H11 | 62.9° | 60.0° |
| H3 | C23 | C25 | H12 | 177.2° | 59.9° |
| H3 | C23 | C25 | H13 | 57.2° | 179.9° |
| H4 | C24 | H5 | H6 | 120.0° | 119.9° |
| H11 | C25 | H12 | H13 | 120.0° | 120.0° |
