A1ATU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C3' | sing | 1.51Å | 1.50Å | |
| N7 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3' | C2' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | C4' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | C1' | sing | 1.39Å | 1.39Å | Aromatic |
| C4' | C5' | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.39Å | 1.45Å | |
| C1' | N9 | sing | 1.40Å | 1.45Å | |
| C1' | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5' | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.75Å | |
| C15 | C2 | sing | 1.53Å | 1.52Å | |
| S1 | N3 | sing | 1.66Å | 1.69Å | |
| S1 | OP3 | doub | 1.42Å | 1.44Å | |
| S1 | OP1 | doub | 1.42Å | 1.43Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | C6 | sing | 1.35Å | 1.43Å | |
| N3 | C6 | sing | 1.35Å | 1.43Å | |
| C2 | C16 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | doub | 1.22Å | 1.22Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2' | H4 | sing | 1.08Å | 1.08Å | |
| C4' | H7 | sing | 1.08Å | 1.08Å | |
| C5' | H6 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C11 | C12 | 120.3° | 120.8° |
| C11 | N7 | C10 | 121.4° | 121.9° |
| N7 | C11 | H10 | 119.8° | 119.6° |
| C11 | C12 | C4 | 119.6° | 119.1° |
| C12 | C11 | H10 | 119.9° | 119.6° |
| C11 | C12 | H11 | 120.2° | 120.4° |
| C1 | C3' | C2' | 120.0° | 120.0° |
| C1 | C3' | C4' | 119.8° | 119.9° |
| C3' | C1 | H3 | 109.5° | 109.5° |
| C3' | C1 | H1 | 109.5° | 109.5° |
| C3' | C1 | H2 | 109.5° | 109.5° |
| N7 | C10 | C9 | 120.2° | 120.9° |
| N7 | C10 | H9 | 119.9° | 119.5° |
| C12 | C4 | C9 | 118.6° | 118.2° |
| C12 | C4 | N9 | 122.5° | 120.9° |
| C4 | C12 | H11 | 120.2° | 120.5° |
| C2' | C3' | C4' | 120.2° | 120.1° |
| C3' | C2' | C1' | 120.0° | 119.9° |
| C3' | C2' | H4 | 120.0° | 120.0° |
| C3' | C4' | C5' | 119.9° | 120.1° |
| C3' | C4' | H7 | 120.1° | 119.9° |
| C2' | C1' | N9 | 121.4° | 120.0° |
| C2' | C1' | C5 | 119.8° | 119.9° |
| C1' | C2' | H4 | 120.0° | 120.1° |
| C4' | C5' | C5 | 119.9° | 120.1° |
| C5' | C4' | H7 | 120.0° | 119.9° |
| C4' | C5' | H6 | 120.0° | 120.0° |
| C10 | C9 | C4 | 119.9° | 119.1° |
| C10 | C9 | S1 | 120.6° | 120.4° |
| C9 | C10 | H9 | 119.9° | 119.6° |
| C9 | C4 | N9 | 118.9° | 120.9° |
| C4 | C9 | S1 | 119.5° | 120.4° |
| C4 | N9 | C1' | 122.9° | 120.0° |
| C4 | N9 | H8 | 118.6° | 120.0° |
| N9 | C1' | C5 | 118.8° | 120.1° |
| C1' | N9 | H8 | 118.5° | 120.0° |
| C1' | C5 | C5' | 120.3° | 119.9° |
| C1' | C5 | H5 | 119.9° | 120.1° |
| C5' | C5 | H5 | 119.9° | 120.0° |
| C5 | C5' | H6 | 120.0° | 120.0° |
| C9 | S1 | N3 | 108.4° | 107.2° |
| C9 | S1 | OP3 | 109.6° | 106.4° |
| C9 | S1 | OP1 | 109.7° | 106.4° |
| C15 | C2 | N1 | 110.4° | 109.5° |
| C15 | C2 | C16 | 111.2° | 109.4° |
| C2 | C15 | H17 | 109.5° | 109.5° |
| C2 | C15 | H16 | 109.5° | 109.5° |
| C2 | C15 | H15 | 109.4° | 109.4° |
| C15 | C2 | H14 | 108.0° | 109.5° |
| N3 | S1 | OP3 | 109.3° | 106.4° |
| N3 | S1 | OP1 | 109.9° | 106.4° |
| S1 | N3 | C6 | 120.3° | 120.0° |
| S1 | N3 | H12 | 119.9° | 120.0° |
| OP3 | S1 | OP1 | 109.8° | 123.2° |
| C2 | N1 | C6 | 121.1° | 120.0° |
| N1 | C2 | C16 | 110.2° | 109.4° |
| C2 | N1 | H13 | 119.4° | 120.0° |
| N1 | C2 | H14 | 108.9° | 109.5° |
| N1 | C6 | N3 | 118.7° | 120.0° |
| N1 | C6 | O6 | 120.6° | 120.0° |
| C6 | N1 | H13 | 119.4° | 120.0° |
| N3 | C6 | O6 | 120.7° | 120.0° |
| C6 | N3 | H12 | 119.9° | 120.0° |
| C2 | C16 | H20 | 109.5° | 109.4° |
| C2 | C16 | H19 | 109.5° | 109.5° |
| C2 | C16 | H18 | 109.5° | 109.5° |
| C16 | C2 | H14 | 108.0° | 109.4° |
| H17 | C15 | H16 | 109.4° | 109.5° |
| H17 | C15 | H15 | 109.5° | 109.4° |
| H16 | C15 | H15 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H20 | C16 | H19 | 109.4° | 109.5° |
| H20 | C16 | H18 | 109.5° | 109.4° |
| H19 | C16 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C11 | C12 | H10 | 180.0° | 179.2° |
| N7 | C11 | C12 | C4 | 0.5° | 0.5° |
| C11 | N7 | C10 | C9 | 0.2° | 0.5° |
| C11 | N7 | C10 | H9 | 179.9° | 179.5° |
| N7 | C11 | C12 | H11 | 179.5° | 179.4° |
| C12 | C11 | N7 | C10 | 0.1° | 0.7° |
| C11 | C12 | C4 | H11 | 180.0° | 179.9° |
| C11 | C12 | C4 | C9 | 1.0° | 0.0° |
| C11 | C12 | C4 | N9 | 179.5° | 179.7° |
| C1 | C3' | C2' | C4' | 179.7° | 180.0° |
| C1 | C3' | C2' | C1' | 179.8° | 180.0° |
| C1 | C3' | C4' | C5' | 179.9° | 179.7° |
| C3' | C1 | H3 | H1 | 120.0° | 120.1° |
| C3' | C1 | H3 | H2 | 120.0° | 120.0° |
| C3' | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C3' | C2' | H4 | 0.3° | 0.0° |
| C1 | C3' | C4' | H7 | 0.1° | 0.1° |
| N7 | C10 | C9 | H9 | 180.0° | 180.0° |
| N7 | C10 | C9 | C4 | 0.6° | 0.0° |
| N7 | C10 | C9 | S1 | 179.9° | 179.9° |
| C10 | N7 | C11 | H10 | 179.9° | 180.0° |
| C12 | C4 | C9 | C10 | 1.0° | 0.2° |
| C12 | C4 | C9 | N9 | 178.6° | 179.7° |
| C12 | C4 | N9 | C1' | 35.9° | 95.7° |
| C12 | C4 | C9 | S1 | 179.7° | 179.7° |
| C4 | C12 | C11 | H10 | 179.5° | 179.7° |
| C12 | C4 | N9 | H8 | 144.1° | 84.3° |
| C3' | C2' | C1' | H4 | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.1° | 0.3° |
| C3' | C2' | C1' | N9 | 179.9° | 180.0° |
| C3' | C2' | C1' | C5 | 0.1° | 0.0° |
| C2' | C3' | C1 | H3 | 89.9° | 89.9° |
| C2' | C3' | C1 | H1 | 150.1° | 150.0° |
| C2' | C3' | C1 | H2 | 30.1° | 30.0° |
| C2' | C3' | C4' | H7 | 179.9° | 179.9° |
| C4' | C3' | C2' | C1' | 0.0° | 0.0° |
| C3' | C4' | C5' | H7 | 180.0° | 179.8° |
| C3' | C4' | C5' | C5 | 0.1° | 0.6° |
| C4' | C3' | C1 | H3 | 89.9° | 90.1° |
| C4' | C3' | C1 | H1 | 30.1° | 30.0° |
| C4' | C3' | C1 | H2 | 150.1° | 150.0° |
| C4' | C3' | C2' | H4 | 180.0° | 180.0° |
| C3' | C4' | C5' | H6 | 180.0° | 180.0° |
| C2' | C1' | N9 | C4 | 27.6° | 179.2° |
| C2' | C1' | N9 | C5 | 179.8° | 180.0° |
| C2' | C1' | C5 | C5' | 0.1° | 0.3° |
| C2' | C1' | C5 | H5 | 179.9° | 180.0° |
| C2' | C1' | N9 | H8 | 152.4° | 0.8° |
| C4' | C5' | C5 | C1' | 0.1° | 0.6° |
| C4' | C5' | C5 | H6 | 180.0° | 179.4° |
| C4' | C5' | C5 | H5 | 180.0° | 179.7° |
| C10 | C9 | C4 | S1 | 179.3° | 179.9° |
| C10 | C9 | C4 | N9 | 179.6° | 180.0° |
| C10 | C9 | S1 | N3 | 52.0° | 116.4° |
| C10 | C9 | S1 | OP3 | 171.3° | 2.8° |
| C10 | C9 | S1 | OP1 | 68.0° | 130.1° |
| C9 | C4 | N9 | C1' | 145.6° | 84.0° |
| C4 | C9 | S1 | N3 | 127.2° | 63.7° |
| C4 | C9 | S1 | OP3 | 7.9° | 177.2° |
| C4 | C9 | S1 | OP1 | 112.8° | 49.8° |
| C4 | C9 | C10 | H9 | 179.4° | 180.0° |
| C9 | C4 | C12 | H11 | 179.1° | 179.9° |
| C9 | C4 | N9 | H8 | 34.4° | 95.9° |
| C4 | N9 | C1' | H8 | 180.0° | 179.9° |
| C4 | N9 | C1' | C5 | 152.6° | 0.9° |
| N9 | C4 | C9 | S1 | 1.2° | 0.0° |
| N9 | C4 | C12 | H11 | 0.6° | 0.4° |
| N9 | C1' | C5 | C5' | 179.9° | 179.8° |
| N9 | C1' | C5 | H5 | 0.1° | 0.0° |
| N9 | C1' | C2' | H4 | 0.1° | 0.0° |
| C1' | C5 | C5' | H5 | 180.0° | 179.8° |
| C5 | C1' | C2' | H4 | 179.9° | 180.0° |
| C1' | C5 | C5' | H6 | 179.9° | 180.0° |
| C5 | C1' | N9 | H8 | 27.4° | 179.2° |
| C5 | C5' | C4' | H7 | 179.9° | 179.6° |
| C9 | S1 | N3 | OP3 | 119.5° | 113.6° |
| C9 | S1 | N3 | OP1 | 119.9° | 113.5° |
| C9 | S1 | OP3 | OP1 | 120.6° | 122.9° |
| C9 | S1 | N3 | C6 | 87.6° | 64.4° |
| C9 | S1 | N3 | H12 | 92.4° | 115.5° |
| S1 | C9 | C10 | H9 | 0.1° | 0.0° |
| C15 | C2 | N1 | C16 | 123.2° | 120.0° |
| C15 | C2 | N1 | H14 | 118.5° | 120.1° |
| C15 | C2 | N1 | C6 | 165.8° | 155.0° |
| C15 | C2 | C16 | H14 | 118.3° | 120.0° |
| C15 | C2 | N1 | H13 | 14.2° | 24.8° |
| C2 | C15 | H17 | H16 | 120.0° | 120.1° |
| C2 | C15 | H17 | H15 | 120.0° | 119.9° |
| C2 | C15 | H16 | H15 | 120.0° | 119.9° |
| C15 | C2 | C16 | H20 | 180.0° | 60.1° |
| C15 | C2 | C16 | H19 | 60.0° | 60.0° |
| C15 | C2 | C16 | H18 | 60.0° | 179.9° |
| N3 | S1 | OP3 | OP1 | 120.7° | 122.9° |
| S1 | N3 | C6 | N1 | 0.5° | 175.3° |
| S1 | N3 | C6 | H12 | 180.0° | 179.9° |
| S1 | N3 | C6 | O6 | 179.7° | 4.6° |
| OP3 | S1 | N3 | C6 | 31.9° | 49.1° |
| OP3 | S1 | N3 | H12 | 148.1° | 131.0° |
| OP1 | S1 | N3 | C6 | 152.5° | 177.9° |
| OP1 | S1 | N3 | H12 | 27.5° | 2.0° |
| C2 | N1 | C6 | H13 | 180.0° | 179.8° |
| C2 | N1 | C6 | N3 | 179.9° | 180.0° |
| N1 | C2 | C16 | H14 | 118.9° | 120.0° |
| C2 | N1 | C6 | O6 | 0.1° | 0.0° |
| N1 | C2 | C15 | H17 | 180.0° | 59.9° |
| N1 | C2 | C15 | H16 | 60.0° | 180.0° |
| N1 | C2 | C15 | H15 | 60.0° | 60.0° |
| N1 | C2 | C16 | H20 | 57.3° | 179.9° |
| N1 | C2 | C16 | H19 | 177.2° | 60.0° |
| N1 | C2 | C16 | H18 | 62.7° | 60.1° |
| N1 | C6 | N3 | O6 | 179.8° | 179.9° |
| C6 | N1 | C2 | C16 | 71.1° | 85.0° |
| N1 | C6 | N3 | H12 | 179.5° | 4.8° |
| C6 | N1 | C2 | H14 | 47.3° | 35.0° |
| N3 | C6 | N1 | H13 | 0.1° | 0.2° |
| C16 | C2 | N1 | H13 | 108.9° | 95.2° |
| C16 | C2 | C15 | H17 | 57.4° | 60.0° |
| C16 | C2 | C15 | H16 | 177.4° | 60.1° |
| C16 | C2 | C15 | H15 | 62.6° | 179.9° |
| C2 | C16 | H20 | H19 | 120.0° | 120.0° |
| C2 | C16 | H20 | H18 | 120.0° | 119.9° |
| C2 | C16 | H19 | H18 | 120.0° | 120.0° |
| O6 | C6 | N1 | H13 | 179.9° | 179.8° |
| O6 | C6 | N3 | H12 | 0.3° | 175.3° |
| H13 | N1 | C2 | H14 | 132.7° | 144.8° |
| H5 | C5 | C5' | H6 | 0.1° | 0.3° |
| H17 | C15 | H16 | H15 | 120.0° | 120.0° |
| H17 | C15 | C2 | H14 | 61.0° | 180.0° |
| H16 | C15 | C2 | H14 | 59.0° | 59.9° |
| H15 | C15 | C2 | H14 | 179.0° | 60.1° |
| H3 | C1 | H1 | H2 | 120.0° | 119.9° |
| H10 | C11 | C12 | H11 | 0.5° | 0.2° |
| H20 | C16 | H19 | H18 | 120.0° | 120.0° |
| H20 | C16 | C2 | H14 | 61.6° | 60.0° |
| H19 | C16 | C2 | H14 | 58.3° | 180.0° |
| H18 | C16 | C2 | H14 | 178.4° | 59.9° |
| H7 | C4' | C5' | H6 | 0.0° | 0.2° |
