1A1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N20 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.48Å | 1.48Å | |
| C14 | N13 | doub | 1.29Å | 1.37Å | Aromatic |
| C14 | S15 | sing | 1.76Å | 1.74Å | Aromatic |
| N13 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| S15 | C2 | sing | 1.76Å | 1.68Å | Aromatic |
| C26 | C25 | doub | 1.35Å | 1.38Å | Aromatic |
| C26 | N22 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.47Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.48Å | Aromatic |
| C25 | N24 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| N22 | C4 | sing | 1.39Å | 1.34Å | |
| N22 | C23 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| N24 | C23 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| N5 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.36Å | |
| N7 | C8 | sing | 1.35Å | 1.32Å | |
| O9 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | N20 | 120.8° | 121.1° |
| C19 | C18 | C17 | 119.7° | 119.3° |
| C18 | C19 | H11 | 119.6° | 119.5° |
| C19 | C18 | H12 | 120.1° | 120.4° |
| C19 | N20 | C21 | 121.4° | 121.8° |
| N20 | C19 | H11 | 119.6° | 119.4° |
| C18 | C17 | C16 | 118.3° | 118.3° |
| C17 | C18 | H12 | 120.2° | 120.4° |
| C18 | C17 | H13 | 120.9° | 120.9° |
| N20 | C21 | C16 | 119.8° | 120.6° |
| N20 | C21 | H10 | 120.1° | 119.7° |
| C17 | C16 | C21 | 120.0° | 118.8° |
| C17 | C16 | C14 | 119.0° | 120.6° |
| C16 | C17 | H13 | 120.8° | 120.8° |
| C21 | C16 | C14 | 120.9° | 120.6° |
| C16 | C21 | H10 | 120.1° | 119.7° |
| C16 | C14 | N13 | 130.5° | 124.8° |
| C16 | C14 | S15 | 116.6° | 124.8° |
| N13 | C14 | S15 | 112.9° | 110.4° |
| C14 | N13 | C3 | 115.1° | 117.9° |
| C14 | S15 | C2 | 89.5° | 90.4° |
| N13 | C3 | C2 | 108.1° | 113.0° |
| N13 | C3 | C4 | 135.1° | 129.9° |
| S15 | C2 | C3 | 114.4° | 108.3° |
| S15 | C2 | N1 | 125.6° | 132.0° |
| C25 | C26 | N22 | 103.7° | 106.8° |
| C26 | C25 | N24 | 108.6° | 108.3° |
| C25 | C26 | H7 | 128.2° | 126.6° |
| C26 | C25 | H8 | 125.7° | 125.9° |
| C26 | N22 | C4 | 124.6° | 126.5° |
| C26 | N22 | C23 | 114.1° | 107.0° |
| N22 | C26 | H7 | 128.2° | 126.6° |
| C2 | C3 | C4 | 116.7° | 117.1° |
| C3 | C2 | N1 | 120.0° | 119.7° |
| C3 | C4 | N22 | 125.2° | 120.4° |
| C3 | C4 | N5 | 117.1° | 119.2° |
| C25 | N24 | C23 | 108.9° | 109.3° |
| N24 | C25 | H8 | 125.7° | 125.8° |
| C2 | N1 | C6 | 121.6° | 120.8° |
| C4 | N22 | C23 | 121.3° | 126.5° |
| N22 | C4 | N5 | 117.7° | 120.4° |
| N22 | C23 | N24 | 104.8° | 108.6° |
| N22 | C23 | H9 | 127.6° | 125.8° |
| C4 | N5 | C6 | 123.1° | 121.4° |
| N24 | C23 | H9 | 127.6° | 125.7° |
| N1 | C6 | N5 | 121.5° | 121.8° |
| N1 | C6 | N7 | 117.7° | 119.1° |
| N5 | C6 | N7 | 120.8° | 119.1° |
| C6 | N7 | C8 | 128.1° | 120.0° |
| C6 | N7 | H6 | 115.9° | 119.9° |
| N7 | C8 | O9 | 123.6° | 120.0° |
| N7 | C8 | C10 | 112.5° | 119.9° |
| C8 | N7 | H6 | 115.9° | 120.1° |
| O9 | C8 | C10 | 123.8° | 120.0° |
| C8 | C10 | C12 | 115.1° | 117.5° |
| C8 | C10 | C11 | 113.0° | 117.5° |
| C8 | C10 | H1 | 118.5° | 115.6° |
| C12 | C10 | C11 | 59.9° | 60.0° |
| C10 | C12 | C11 | 60.0° | 60.0° |
| C12 | C10 | H1 | 118.5° | 117.4° |
| C10 | C12 | H2 | 120.0° | 117.5° |
| C10 | C12 | H3 | 120.0° | 117.5° |
| C10 | C11 | C12 | 60.1° | 60.0° |
| C11 | C10 | H1 | 118.5° | 117.5° |
| C10 | C11 | H4 | 120.0° | 117.5° |
| C10 | C11 | H5 | 120.0° | 117.5° |
| C11 | C12 | H2 | 120.0° | 117.5° |
| C11 | C12 | H3 | 120.0° | 117.5° |
| C12 | C11 | H4 | 120.0° | 117.5° |
| C12 | C11 | H5 | 120.0° | 117.5° |
| H2 | C12 | H3 | 109.5° | 115.6° |
| H4 | C11 | H5 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | N20 | H11 | 180.0° | 179.7° |
| C19 | C18 | C17 | H12 | 180.0° | 179.7° |
| C18 | C19 | N20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | C16 | 1.7° | 0.5° |
| C19 | C18 | C17 | H13 | 178.3° | 180.0° |
| N20 | C19 | C18 | C17 | 0.6° | 0.3° |
| C19 | N20 | C21 | C16 | 0.6° | 0.0° |
| C19 | N20 | C21 | H10 | 179.4° | 180.0° |
| N20 | C19 | C18 | H12 | 179.4° | 180.0° |
| C18 | C17 | C16 | H13 | 180.0° | 179.6° |
| C18 | C17 | C16 | C21 | 2.2° | 0.5° |
| C18 | C17 | C16 | C14 | 179.0° | 179.7° |
| C17 | C18 | C19 | H11 | 179.4° | 180.0° |
| N20 | C21 | C16 | C17 | 1.7° | 0.2° |
| N20 | C21 | C16 | H10 | 180.0° | 180.0° |
| N20 | C21 | C16 | C14 | 178.4° | 180.0° |
| C21 | N20 | C19 | H11 | 179.9° | 179.7° |
| C17 | C16 | C21 | C14 | 176.7° | 179.8° |
| C17 | C16 | C14 | N13 | 12.5° | 179.7° |
| C17 | C16 | C14 | S15 | 169.4° | 0.2° |
| C17 | C16 | C21 | H10 | 178.3° | 179.8° |
| C16 | C17 | C18 | H12 | 178.3° | 179.8° |
| C21 | C16 | C14 | N13 | 164.2° | 0.1° |
| C21 | C16 | C14 | S15 | 13.9° | 179.9° |
| C21 | C16 | C17 | H13 | 177.8° | 180.0° |
| C16 | C14 | N13 | S15 | 178.2° | 180.0° |
| C16 | C14 | N13 | C3 | 178.7° | 180.0° |
| C16 | C14 | S15 | C2 | 179.2° | 180.0° |
| C14 | C16 | C21 | H10 | 1.6° | 0.0° |
| C14 | C16 | C17 | H13 | 1.1° | 0.2° |
| N13 | C14 | S15 | C2 | 0.7° | 0.0° |
| C14 | N13 | C3 | C2 | 0.1° | 0.1° |
| C14 | N13 | C3 | C4 | 178.8° | 179.7° |
| S15 | C14 | N13 | C3 | 0.4° | 0.1° |
| C14 | S15 | C2 | C3 | 0.7° | 0.0° |
| C14 | S15 | C2 | N1 | 178.7° | 180.0° |
| N13 | C3 | C2 | S15 | 0.6° | 0.0° |
| N13 | C3 | C2 | C4 | 179.2° | 179.8° |
| N13 | C3 | C2 | N1 | 178.7° | 180.0° |
| N13 | C3 | C4 | N22 | 1.6° | 0.1° |
| N13 | C3 | C4 | N5 | 179.4° | 180.0° |
| S15 | C2 | C3 | N1 | 178.1° | 180.0° |
| S15 | C2 | C3 | C4 | 178.5° | 179.7° |
| S15 | C2 | N1 | C6 | 179.0° | 180.0° |
| C25 | C26 | N22 | H7 | 180.0° | 180.0° |
| C26 | C25 | N24 | H8 | 180.0° | 180.0° |
| C25 | C26 | N22 | C4 | 178.5° | 180.0° |
| C25 | C26 | N22 | C23 | 0.6° | 0.2° |
| C26 | C25 | N24 | C23 | 0.2° | 0.2° |
| C26 | N22 | C4 | C3 | 27.5° | 145.3° |
| N22 | C26 | C25 | N24 | 0.5° | 0.0° |
| C26 | N22 | C4 | C23 | 177.7° | 179.8° |
| C26 | N22 | C4 | N5 | 151.6° | 34.8° |
| C26 | N22 | C23 | N24 | 0.6° | 0.4° |
| N22 | C26 | C25 | H8 | 179.5° | 180.0° |
| C26 | N22 | C23 | H9 | 179.4° | 179.8° |
| C2 | C3 | C4 | N22 | 179.5° | 179.8° |
| C2 | C3 | C4 | N5 | 0.5° | 0.3° |
| C3 | C2 | N1 | C6 | 1.1° | 0.0° |
| C4 | C3 | C2 | N1 | 0.4° | 0.2° |
| C3 | C4 | N22 | N5 | 179.0° | 179.9° |
| C3 | C4 | N22 | C23 | 154.8° | 34.9° |
| C3 | C4 | N5 | C6 | 0.8° | 0.0° |
| C25 | N24 | C23 | N22 | 0.2° | 0.4° |
| N24 | C25 | C26 | H7 | 179.5° | 180.0° |
| C25 | N24 | C23 | H9 | 179.7° | 179.7° |
| C2 | N1 | C6 | N5 | 0.9° | 0.3° |
| C2 | N1 | C6 | N7 | 178.5° | 180.0° |
| C4 | N22 | C23 | N24 | 178.5° | 179.8° |
| N22 | C4 | N5 | C6 | 179.9° | 179.9° |
| C4 | N22 | C26 | H7 | 1.5° | 0.1° |
| C4 | N22 | C23 | H9 | 1.5° | 0.1° |
| C23 | N22 | C4 | N5 | 26.2° | 145.0° |
| N22 | C23 | N24 | H9 | 180.0° | 179.9° |
| C23 | N22 | C26 | H7 | 179.4° | 179.8° |
| C4 | N5 | C6 | N1 | 0.1° | 0.3° |
| C4 | N5 | C6 | N7 | 179.5° | 179.9° |
| C23 | N24 | C25 | H8 | 179.8° | 179.8° |
| N1 | C6 | N5 | N7 | 179.4° | 179.7° |
| N1 | C6 | N7 | C8 | 161.8° | 0.1° |
| N1 | C6 | N7 | H6 | 18.2° | 180.0° |
| N5 | C6 | N7 | C8 | 18.8° | 179.7° |
| N5 | C6 | N7 | H6 | 161.2° | 0.4° |
| C6 | N7 | C8 | H6 | 180.0° | 179.9° |
| C6 | N7 | C8 | O9 | 4.0° | 0.1° |
| C6 | N7 | C8 | C10 | 175.3° | 179.7° |
| N7 | C8 | O9 | C10 | 179.1° | 179.7° |
| N7 | C8 | C10 | C12 | 135.3° | 179.8° |
| N7 | C8 | C10 | C11 | 158.5° | 111.1° |
| N7 | C8 | C10 | H1 | 13.3° | 34.6° |
| O9 | C8 | C10 | C12 | 45.5° | 0.1° |
| O9 | C8 | C10 | C11 | 20.7° | 68.6° |
| O9 | C8 | C10 | H1 | 165.9° | 145.6° |
| O9 | C8 | N7 | H6 | 176.0° | 179.9° |
| C8 | C10 | C12 | C11 | 103.1° | 107.5° |
| C8 | C10 | C12 | H1 | 148.6° | 144.9° |
| C8 | C10 | C11 | H1 | 145.2° | 145.1° |
| C8 | C10 | C12 | H2 | 147.4° | 145.0° |
| C8 | C10 | C12 | H3 | 6.3° | 0.1° |
| C8 | C10 | C11 | H4 | 2.9° | 0.0° |
| C8 | C10 | C11 | H5 | 143.9° | 145.1° |
| C10 | C8 | N7 | H6 | 4.8° | 0.2° |
| C12 | C10 | C11 | H1 | 108.2° | 107.4° |
| C10 | C12 | C11 | H2 | 109.5° | 107.5° |
| C10 | C12 | C11 | H3 | 109.5° | 107.5° |
| C10 | C12 | H2 | H3 | 144.8° | 145.8° |
| C12 | C10 | C11 | H4 | 109.5° | 107.5° |
| C12 | C10 | C11 | H5 | 109.5° | 107.5° |
| C10 | C11 | H4 | H5 | 144.6° | 145.7° |
| C11 | C12 | H2 | H3 | 144.7° | 145.6° |
| C12 | C11 | H4 | H5 | 144.7° | 145.7° |
| H1 | C10 | C12 | H2 | 1.2° | 0.1° |
| H1 | C10 | C12 | H3 | 142.3° | 145.0° |
| H1 | C10 | C11 | H4 | 142.3° | 145.1° |
| H1 | C10 | C11 | H5 | 1.3° | 0.0° |
| H2 | C12 | C11 | H4 | 141.0° | 145.0° |
| H2 | C12 | C11 | H5 | 0.0° | 0.0° |
| H3 | C12 | C11 | H4 | 0.0° | 0.0° |
| H3 | C12 | C11 | H5 | 141.0° | 145.0° |
| H7 | C26 | C25 | H8 | 0.5° | 0.0° |
| H11 | C19 | C18 | H12 | 0.6° | 0.3° |
| H12 | C18 | C17 | H13 | 1.7° | 0.2° |
