A1BRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL18 | C17 | sing | 1.74Å | 1.72Å | |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | N28 | sing | 1.32Å | 1.35Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| N28 | C29 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| O12 | S10 | doub | 1.42Å | 1.45Å | |
| C24 | C23 | sing | 1.51Å | 1.49Å | |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N22 | sing | 1.46Å | 1.44Å | |
| N22 | C20 | sing | 1.35Å | 1.37Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | S10 | sing | 1.76Å | 1.77Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| S10 | O11 | doub | 1.42Å | 1.45Å | |
| S10 | C9 | sing | 1.81Å | 1.77Å | |
| O8 | C7 | sing | 1.35Å | 1.38Å | |
| O8 | C9 | sing | 1.43Å | 1.42Å | |
| C7 | N6 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C20 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | O21 | doub | 1.22Å | 1.22Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL18 | C17 | C19 | 120.0° | 120.0° |
| CL18 | C17 | C16 | 119.6° | 120.0° |
| C26 | C27 | N28 | 124.2° | 120.7° |
| C27 | C26 | C25 | 117.8° | 119.2° |
| C27 | C26 | H11 | 121.1° | 120.4° |
| C26 | C27 | H12 | 117.9° | 119.7° |
| C27 | N28 | C29 | 116.3° | 121.7° |
| N28 | C27 | H12 | 117.9° | 119.6° |
| C26 | C25 | C24 | 119.6° | 118.4° |
| C26 | C25 | H10 | 120.2° | 120.8° |
| C25 | C26 | H11 | 121.1° | 120.4° |
| N28 | C29 | C24 | 123.9° | 120.8° |
| N28 | C29 | H13 | 118.0° | 119.6° |
| C1 | C2 | N3 | 118.1° | 120.0° |
| C1 | C2 | C7 | 120.4° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C25 | C24 | C29 | 118.1° | 119.1° |
| C25 | C24 | C23 | 121.0° | 120.4° |
| C24 | C25 | H10 | 120.2° | 120.8° |
| C29 | C24 | C23 | 120.9° | 120.4° |
| C24 | C29 | H13 | 118.0° | 119.6° |
| O12 | S10 | C13 | 106.9° | 104.3° |
| O12 | S10 | O11 | 122.7° | 121.0° |
| O12 | S10 | C9 | 109.2° | 110.6° |
| C24 | C23 | N22 | 110.7° | 109.4° |
| C24 | C23 | H8 | 109.2° | 109.4° |
| C24 | C23 | H9 | 109.2° | 109.5° |
| C19 | C17 | C16 | 120.4° | 120.0° |
| C17 | C19 | C13 | 118.1° | 120.0° |
| C17 | C19 | H7 | 121.0° | 120.0° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C17 | C16 | H6 | 119.8° | 120.0° |
| C19 | C13 | S10 | 119.0° | 120.0° |
| C19 | C13 | C14 | 122.6° | 120.0° |
| C13 | C19 | H7 | 120.9° | 120.0° |
| C23 | N22 | C20 | 119.8° | 120.0° |
| N22 | C23 | H8 | 109.2° | 109.5° |
| N22 | C23 | H9 | 109.2° | 109.5° |
| C23 | N22 | H17 | 120.1° | 120.0° |
| N22 | C20 | C4 | 112.8° | 120.0° |
| N22 | C20 | O21 | 127.3° | 120.0° |
| C20 | N22 | H17 | 120.1° | 120.0° |
| N3 | C2 | C7 | 121.5° | 120.0° |
| C2 | N3 | C4 | 114.6° | 120.0° |
| C2 | C7 | O8 | 117.8° | 120.0° |
| C2 | C7 | N6 | 123.4° | 120.1° |
| N3 | C4 | C20 | 116.9° | 120.0° |
| N3 | C4 | C5 | 124.4° | 119.9° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C16 | C15 | H5 | 119.9° | 120.0° |
| C15 | C16 | H6 | 119.8° | 120.0° |
| S10 | C13 | C14 | 118.4° | 120.0° |
| C13 | S10 | O11 | 106.9° | 104.3° |
| C13 | S10 | C9 | 100.0° | 104.5° |
| C13 | C14 | C15 | 118.4° | 120.0° |
| C13 | C14 | H4 | 120.8° | 120.0° |
| O11 | S10 | C9 | 108.7° | 110.5° |
| S10 | C9 | O8 | 112.3° | 109.5° |
| S10 | C9 | H15 | 108.8° | 109.4° |
| S10 | C9 | H16 | 108.7° | 109.5° |
| C7 | O8 | C9 | 104.8° | 117.0° |
| O8 | C7 | N6 | 118.8° | 120.0° |
| O8 | C9 | H15 | 108.8° | 109.5° |
| O8 | C9 | H16 | 108.8° | 109.5° |
| C7 | N6 | C5 | 115.4° | 120.0° |
| C20 | C4 | C5 | 118.8° | 120.1° |
| C4 | C20 | O21 | 119.9° | 120.0° |
| C4 | C5 | N6 | 120.7° | 120.0° |
| C4 | C5 | H14 | 119.6° | 120.0° |
| C15 | C14 | H4 | 120.8° | 120.0° |
| C14 | C15 | H5 | 120.0° | 120.0° |
| N6 | C5 | H14 | 119.6° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL18 | C17 | C19 | C16 | 179.9° | 179.5° |
| CL18 | C17 | C19 | C13 | 179.9° | 180.0° |
| CL18 | C17 | C16 | C15 | 179.9° | 179.7° |
| CL18 | C17 | C16 | H6 | 0.1° | 0.2° |
| CL18 | C17 | C19 | H7 | 0.1° | 0.5° |
| C26 | C27 | N28 | H12 | 180.0° | 179.9° |
| C27 | C26 | C25 | H11 | 180.0° | 180.0° |
| C26 | C27 | N28 | C29 | 0.1° | 0.4° |
| C27 | C26 | C25 | C24 | 0.0° | 0.1° |
| C27 | C26 | C25 | H10 | 180.0° | 180.0° |
| N28 | C27 | C26 | C25 | 0.0° | 0.1° |
| C27 | N28 | C29 | C24 | 0.1° | 0.7° |
| N28 | C27 | C26 | H11 | 180.0° | 179.9° |
| C27 | N28 | C29 | H13 | 179.9° | 179.7° |
| C26 | C25 | C24 | H10 | 180.0° | 179.9° |
| C26 | C25 | C24 | C29 | 0.0° | 0.4° |
| C26 | C25 | C24 | C23 | 180.0° | 180.0° |
| C25 | C26 | C27 | H12 | 180.0° | 180.0° |
| N28 | C29 | C24 | C25 | 0.0° | 0.7° |
| N28 | C29 | C24 | H13 | 180.0° | 179.6° |
| N28 | C29 | C24 | C23 | 180.0° | 179.6° |
| C29 | N28 | C27 | H12 | 180.0° | 179.7° |
| C1 | C2 | N3 | C7 | 179.9° | 179.7° |
| C1 | C2 | N3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C7 | O8 | 0.1° | 0.1° |
| C1 | C2 | C7 | N6 | 179.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C25 | C24 | C29 | C23 | 180.0° | 179.6° |
| C25 | C24 | C23 | N22 | 172.3° | 90.1° |
| C25 | C24 | C23 | H8 | 52.1° | 149.9° |
| C25 | C24 | C23 | H9 | 67.5° | 30.0° |
| C24 | C25 | C26 | H11 | 180.0° | 179.9° |
| C25 | C24 | C29 | H13 | 180.0° | 179.7° |
| C29 | C24 | C23 | N22 | 7.7° | 90.3° |
| C29 | C24 | C23 | H8 | 127.9° | 29.7° |
| C29 | C24 | C23 | H9 | 112.5° | 149.7° |
| C29 | C24 | C25 | H10 | 180.0° | 179.7° |
| O12 | S10 | C13 | C19 | 24.7° | 153.6° |
| O12 | S10 | C13 | O11 | 133.0° | 127.8° |
| O12 | S10 | C13 | C9 | 113.8° | 116.1° |
| O12 | S10 | C13 | C14 | 155.5° | 26.1° |
| O12 | S10 | O11 | C9 | 129.0° | 131.5° |
| O12 | S10 | C9 | O8 | 27.6° | 176.7° |
| O12 | S10 | C9 | H15 | 148.0° | 56.7° |
| O12 | S10 | C9 | H16 | 92.9° | 63.3° |
| C24 | C23 | N22 | H8 | 120.2° | 120.0° |
| C24 | C23 | N22 | H9 | 120.2° | 120.0° |
| C24 | C23 | N22 | C20 | 90.0° | 180.0° |
| C24 | C23 | H8 | H9 | 119.4° | 120.0° |
| C23 | C24 | C25 | H10 | 0.0° | 0.1° |
| C23 | C24 | C29 | H13 | 0.1° | 0.0° |
| C24 | C23 | N22 | H17 | 90.0° | 0.1° |
| C17 | C19 | C13 | H7 | 180.0° | 179.5° |
| C19 | C17 | C16 | C15 | 0.0° | 0.2° |
| C17 | C19 | C13 | S10 | 179.8° | 179.7° |
| C17 | C19 | C13 | C14 | 0.0° | 0.5° |
| C19 | C17 | C16 | H6 | 180.0° | 179.8° |
| C16 | C17 | C19 | C13 | 0.0° | 0.5° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C16 | C17 | C19 | H7 | 180.0° | 180.0° |
| C19 | C13 | S10 | C14 | 179.8° | 179.7° |
| C19 | C13 | S10 | O11 | 157.7° | 25.8° |
| C19 | C13 | S10 | C9 | 89.1° | 90.2° |
| C19 | C13 | C14 | C15 | 0.0° | 0.3° |
| C19 | C13 | C14 | H4 | 180.0° | 179.8° |
| C23 | N22 | C20 | H17 | 180.0° | 179.9° |
| C23 | N22 | C20 | C4 | 169.3° | 180.0° |
| C23 | N22 | C20 | O21 | 10.5° | 0.1° |
| N22 | C23 | H8 | H9 | 119.5° | 120.0° |
| N22 | C20 | C4 | N3 | 17.0° | 0.3° |
| N22 | C20 | C4 | O21 | 179.8° | 179.9° |
| N22 | C20 | C4 | C5 | 163.1° | 180.0° |
| C20 | N22 | C23 | H8 | 149.8° | 60.1° |
| C20 | N22 | C23 | H9 | 30.2° | 59.9° |
| N3 | C2 | C7 | O8 | 180.0° | 179.8° |
| N3 | C2 | C7 | N6 | 0.2° | 0.3° |
| C2 | N3 | C4 | C20 | 180.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.1° | 0.1° |
| N3 | C2 | C1 | H1 | 0.0° | 90.0° |
| N3 | C2 | C1 | H2 | 120.0° | 150.0° |
| N3 | C2 | C1 | H3 | 120.0° | 30.0° |
| C7 | C2 | N3 | C4 | 0.0° | 0.3° |
| C2 | C7 | O8 | N6 | 179.8° | 179.9° |
| C2 | C7 | O8 | C9 | 166.1° | 179.9° |
| C2 | C7 | N6 | C5 | 0.2° | 0.0° |
| C7 | C2 | C1 | H1 | 179.9° | 89.7° |
| C7 | C2 | C1 | H2 | 60.0° | 30.3° |
| C7 | C2 | C1 | H3 | 59.9° | 150.3° |
| N3 | C4 | C20 | C5 | 179.8° | 179.7° |
| N3 | C4 | C20 | O21 | 162.8° | 179.7° |
| N3 | C4 | C5 | N6 | 0.1° | 0.3° |
| N3 | C4 | C5 | H14 | 179.9° | 179.7° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | H4 | 180.0° | 179.9° |
| C13 | S10 | O11 | C9 | 107.1° | 111.8° |
| C13 | S10 | C9 | O8 | 84.4° | 65.0° |
| S10 | C13 | C14 | C15 | 179.8° | 180.0° |
| S10 | C13 | C14 | H4 | 0.2° | 0.1° |
| S10 | C13 | C19 | H7 | 0.2° | 0.2° |
| C13 | S10 | C9 | H15 | 36.1° | 55.0° |
| C13 | S10 | C9 | H16 | 155.2° | 175.0° |
| C14 | C13 | S10 | O11 | 22.5° | 153.9° |
| C14 | C13 | S10 | C9 | 90.7° | 90.0° |
| C13 | C14 | C15 | H4 | 180.0° | 179.9° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C14 | C13 | C19 | H7 | 180.0° | 180.0° |
| O11 | S10 | C9 | O8 | 163.8° | 46.7° |
| O11 | S10 | C9 | H15 | 75.8° | 166.6° |
| O11 | S10 | C9 | H16 | 43.3° | 73.4° |
| S10 | C9 | O8 | C7 | 95.5° | 75.0° |
| S10 | C9 | O8 | H15 | 120.4° | 120.0° |
| S10 | C9 | O8 | H16 | 120.4° | 120.0° |
| S10 | C9 | H15 | H16 | 118.7° | 120.0° |
| O8 | C7 | N6 | C5 | 180.0° | 179.9° |
| C7 | O8 | C9 | H15 | 25.0° | 165.0° |
| C7 | O8 | C9 | H16 | 144.1° | 45.0° |
| C9 | O8 | C7 | N6 | 14.0° | 0.0° |
| O8 | C9 | H15 | H16 | 118.7° | 120.0° |
| C7 | N6 | C5 | C4 | 0.1° | 0.3° |
| C7 | N6 | C5 | H14 | 180.0° | 179.8° |
| C20 | C4 | C5 | N6 | 179.9° | 180.0° |
| C20 | C4 | C5 | H14 | 0.0° | 0.0° |
| C4 | C20 | N22 | H17 | 10.7° | 0.1° |
| C5 | C4 | C20 | O21 | 17.0° | 0.1° |
| C4 | C5 | N6 | H14 | 180.0° | 179.9° |
| O21 | C20 | N22 | H17 | 169.5° | 180.0° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C14 | C15 | H5 | 0.0° | 0.1° |
| H5 | C15 | C16 | H6 | 0.0° | 0.0° |
| H8 | C23 | N22 | H17 | 30.2° | 120.0° |
| H9 | C23 | N22 | H17 | 149.8° | 120.0° |
| H10 | C25 | C26 | H11 | 0.0° | 0.1° |
| H11 | C26 | C27 | H12 | 0.0° | 0.0° |
