A1ANP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C4 | N | sing | 1.38Å | 1.35Å | |
| C4 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | S | sing | 1.77Å | 1.75Å | |
| O | S | doub | 1.42Å | 1.45Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C15 | S | sing | 1.82Å | 1.76Å | |
| C16 | C15 | sing | 1.54Å | 1.52Å | |
| C17 | C16 | sing | 1.52Å | 1.52Å | |
| C13 | C17 | sing | 1.50Å | 1.51Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.3° | 109.4° |
| C | C1 | C3 | 111.9° | 109.5° |
| C | C1 | H5 | 107.9° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C2 | C1 | C3 | 111.2° | 109.5° |
| C2 | C1 | H5 | 107.8° | 109.4° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C1 | C3 | N | 109.3° | 109.5° |
| C1 | C3 | C10 | 113.3° | 109.5° |
| C1 | C3 | H | 106.9° | 109.5° |
| C3 | C1 | H5 | 107.7° | 109.5° |
| C3 | N | C4 | 125.4° | 120.0° |
| N | C3 | C10 | 112.0° | 109.5° |
| N | C3 | H | 107.9° | 109.5° |
| C3 | N | H9 | 105.4° | 120.0° |
| N | C4 | N1 | 118.5° | 120.8° |
| N | C4 | C9 | 121.0° | 120.8° |
| C4 | N | H9 | 105.3° | 120.0° |
| C4 | N1 | C5 | 116.8° | 121.0° |
| N1 | C4 | C9 | 120.4° | 118.3° |
| N1 | C5 | N2 | 129.1° | 122.7° |
| N1 | C5 | H10 | 115.5° | 118.7° |
| C5 | N2 | C6 | 112.8° | 120.7° |
| N2 | C5 | H10 | 115.4° | 118.7° |
| N2 | C6 | N3 | 126.2° | 134.3° |
| N2 | C6 | C9 | 125.4° | 118.5° |
| C6 | N3 | C7 | 108.1° | 110.0° |
| N3 | C6 | C9 | 108.4° | 107.2° |
| C6 | N3 | H1 | 126.0° | 125.0° |
| N3 | C7 | C8 | 110.1° | 109.8° |
| C7 | N3 | H1 | 125.9° | 125.0° |
| N3 | C7 | H11 | 124.9° | 125.1° |
| C7 | C8 | C9 | 106.6° | 106.8° |
| C8 | C7 | H11 | 124.9° | 125.1° |
| C7 | C8 | H12 | 126.7° | 126.6° |
| C8 | C9 | C4 | 137.8° | 135.1° |
| C8 | C9 | C6 | 106.8° | 106.2° |
| C9 | C8 | H12 | 126.7° | 126.6° |
| C4 | C9 | C6 | 115.4° | 118.7° |
| C3 | C10 | C11 | 120.7° | 119.9° |
| C3 | C10 | N4 | 117.4° | 119.9° |
| C10 | C3 | H | 107.2° | 109.5° |
| C10 | C11 | C12 | 119.5° | 119.0° |
| C11 | C10 | N4 | 121.8° | 120.2° |
| C10 | C11 | H13 | 120.2° | 120.5° |
| C11 | C12 | C13 | 121.6° | 119.3° |
| C11 | C12 | H14 | 119.2° | 120.4° |
| C12 | C11 | H13 | 120.3° | 120.5° |
| C12 | C13 | C14 | 113.5° | 118.3° |
| C12 | C13 | C17 | 120.7° | 116.7° |
| C13 | C12 | H14 | 119.2° | 120.3° |
| C13 | C14 | N4 | 127.4° | 120.7° |
| C13 | C14 | S | 120.7° | 121.6° |
| C14 | C13 | C17 | 125.7° | 125.0° |
| C14 | N4 | C10 | 116.1° | 122.6° |
| N4 | C14 | S | 111.7° | 117.7° |
| C14 | S | O | 106.3° | 104.5° |
| C14 | S | O1 | 110.1° | 104.4° |
| C14 | S | C15 | 104.3° | 103.6° |
| O | S | O1 | 117.8° | 121.2° |
| O | S | C15 | 109.5° | 110.6° |
| O1 | S | C15 | 108.1° | 110.6° |
| S | C15 | C16 | 111.7° | 107.1° |
| S | C15 | H15 | 108.9° | 109.9° |
| S | C15 | H16 | 108.9° | 109.9° |
| C15 | C16 | C17 | 110.6° | 109.1° |
| C16 | C15 | H15 | 108.9° | 110.0° |
| C16 | C15 | H16 | 108.9° | 110.0° |
| C15 | C16 | H18 | 109.2° | 109.5° |
| C15 | C16 | H17 | 109.2° | 109.6° |
| C16 | C17 | C13 | 111.4° | 113.9° |
| C16 | C17 | H19 | 109.0° | 108.6° |
| C16 | C17 | H20 | 109.0° | 108.6° |
| C17 | C16 | H18 | 109.2° | 109.5° |
| C17 | C16 | H17 | 109.2° | 109.5° |
| C13 | C17 | H19 | 109.0° | 108.6° |
| C13 | C17 | H20 | 109.0° | 108.6° |
| H15 | C15 | H16 | 109.5° | 109.9° |
| H19 | C17 | H20 | 109.4° | 108.4° |
| H18 | C16 | H17 | 109.5° | 109.6° |
| H8 | C2 | H7 | 109.5° | 109.5° |
| H8 | C2 | H6 | 109.4° | 109.5° |
| H7 | C2 | H6 | 109.4° | 109.5° |
| H3 | C | H2 | 109.4° | 109.4° |
| H3 | C | H4 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 124.7° | 120.0° |
| C | C1 | C2 | H5 | 117.5° | 120.0° |
| C | C1 | C3 | H5 | 118.4° | 120.1° |
| C | C1 | C3 | N | 175.8° | 54.8° |
| C | C1 | C3 | C10 | 50.2° | 65.2° |
| C | C1 | C3 | H | 67.6° | 174.8° |
| C | C1 | C2 | H8 | 180.0° | 53.1° |
| C | C1 | C2 | H7 | 60.0° | 66.9° |
| C | C1 | C2 | H6 | 60.0° | 173.1° |
| C1 | C | H3 | H2 | 120.0° | 120.1° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.1° |
| C2 | C1 | C3 | H5 | 117.8° | 120.0° |
| C2 | C1 | C3 | N | 60.4° | 65.2° |
| C2 | C1 | C3 | C10 | 174.0° | 174.8° |
| C2 | C1 | C3 | H | 56.1° | 54.8° |
| C1 | C2 | H8 | H7 | 120.0° | 120.0° |
| C1 | C2 | H8 | H6 | 120.0° | 119.9° |
| C1 | C2 | H7 | H6 | 120.0° | 120.0° |
| C2 | C1 | C | H3 | 180.0° | 180.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H4 | 60.0° | 60.1° |
| C1 | C3 | N | C10 | 126.3° | 120.0° |
| C1 | C3 | N | H | 115.9° | 120.0° |
| C1 | C3 | N | C4 | 138.8° | 85.0° |
| C1 | C3 | C10 | H | 117.7° | 120.0° |
| C1 | C3 | C10 | C11 | 117.0° | 128.9° |
| C1 | C3 | C10 | N4 | 64.8° | 51.4° |
| C3 | C1 | C2 | H8 | 55.2° | 66.9° |
| C3 | C1 | C2 | H7 | 175.3° | 173.1° |
| C3 | C1 | C2 | H6 | 64.7° | 53.1° |
| C3 | C1 | C | H3 | 55.7° | 60.0° |
| C3 | C1 | C | H2 | 64.3° | 180.0° |
| C3 | C1 | C | H4 | 175.7° | 60.0° |
| C1 | C3 | N | H9 | 99.1° | 95.0° |
| C3 | N | C4 | H9 | 122.1° | 180.0° |
| C3 | N | C4 | N1 | 15.6° | 0.0° |
| C3 | N | C4 | C9 | 168.2° | 180.0° |
| N | C3 | C10 | H | 118.2° | 120.0° |
| N | C3 | C10 | C11 | 118.8° | 8.9° |
| N | C3 | C10 | N4 | 59.3° | 171.4° |
| N | C3 | C1 | H5 | 57.4° | 174.8° |
| N | C4 | N1 | C9 | 176.2° | 180.0° |
| N | C4 | N1 | C5 | 175.1° | 180.0° |
| N | C4 | C9 | C8 | 7.6° | 0.1° |
| N | C4 | C9 | C6 | 175.8° | 180.0° |
| C4 | N | C3 | C10 | 94.9° | 155.0° |
| C4 | N | C3 | H | 22.9° | 35.0° |
| C4 | N1 | C5 | N2 | 0.8° | 0.0° |
| N1 | C4 | C9 | C8 | 176.3° | 179.9° |
| N1 | C4 | C9 | C6 | 0.3° | 0.0° |
| C4 | N1 | C5 | H10 | 179.1° | 180.0° |
| N1 | C4 | N | H9 | 137.8° | 180.0° |
| N1 | C5 | N2 | H10 | 180.0° | 180.0° |
| N1 | C5 | N2 | C6 | 3.4° | 0.1° |
| C5 | N1 | C4 | C9 | 1.2° | 0.0° |
| C5 | N2 | C6 | N3 | 175.9° | 179.9° |
| C5 | N2 | C6 | C9 | 4.3° | 0.1° |
| N2 | C6 | N3 | C9 | 179.8° | 179.9° |
| N2 | C6 | N3 | C7 | 179.3° | 179.9° |
| N2 | C6 | C9 | C8 | 179.7° | 180.0° |
| N2 | C6 | C9 | C4 | 2.7° | 0.1° |
| N2 | C6 | N3 | H1 | 0.7° | 0.0° |
| C6 | N2 | C5 | H10 | 176.5° | 179.9° |
| C6 | N3 | C7 | H1 | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 0.8° | 0.1° |
| N3 | C6 | C9 | C8 | 0.1° | 0.1° |
| N3 | C6 | C9 | C4 | 177.5° | 180.0° |
| C6 | N3 | C7 | H11 | 179.2° | 180.0° |
| N3 | C7 | C8 | H11 | 180.0° | 179.9° |
| N3 | C7 | C8 | C9 | 0.7° | 0.1° |
| C7 | N3 | C6 | C9 | 0.5° | 0.0° |
| N3 | C7 | C8 | H12 | 179.3° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 177.2° | 180.0° |
| C7 | C8 | C9 | C6 | 0.4° | 0.1° |
| C8 | C7 | N3 | H1 | 179.2° | 180.0° |
| C8 | C9 | C4 | C6 | 176.6° | 179.9° |
| C9 | C8 | C7 | H11 | 179.3° | 180.0° |
| C4 | C9 | C8 | H12 | 2.8° | 0.2° |
| C9 | C4 | N | H9 | 46.0° | 0.0° |
| C9 | C6 | N3 | H1 | 179.5° | 179.9° |
| C6 | C9 | C8 | H12 | 179.6° | 180.0° |
| C3 | C10 | C11 | N4 | 178.1° | 179.8° |
| C3 | C10 | C11 | C12 | 177.2° | 180.0° |
| C3 | C10 | N4 | C14 | 175.3° | 179.7° |
| C3 | C10 | C11 | H13 | 2.8° | 0.1° |
| C10 | C3 | C1 | H5 | 68.2° | 54.8° |
| C10 | C3 | N | H9 | 27.2° | 25.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | C10 | N4 | C14 | 2.8° | 0.1° |
| C10 | C11 | C12 | H14 | 179.7° | 179.9° |
| C11 | C10 | C3 | H | 0.7° | 111.1° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.7° | 0.4° |
| C12 | C11 | C10 | N4 | 0.9° | 0.3° |
| C11 | C12 | C13 | C17 | 177.0° | 179.3° |
| C12 | C13 | C14 | C17 | 178.6° | 179.7° |
| C12 | C13 | C14 | N4 | 4.1° | 0.8° |
| C12 | C13 | C14 | S | 170.4° | 179.1° |
| C12 | C13 | C17 | C16 | 149.7° | 156.8° |
| C12 | C13 | C17 | H19 | 90.0° | 82.1° |
| C12 | C13 | C17 | H20 | 29.5° | 35.7° |
| C13 | C12 | C11 | H13 | 179.7° | 180.0° |
| C13 | C14 | N4 | S | 174.9° | 179.8° |
| C13 | C14 | N4 | C10 | 4.6° | 0.6° |
| C13 | C14 | S | O | 101.1° | 128.1° |
| C13 | C14 | S | O1 | 130.4° | 103.7° |
| C13 | C14 | S | C15 | 14.6° | 12.2° |
| C14 | C13 | C17 | C16 | 31.8° | 23.6° |
| C14 | C13 | C17 | H19 | 88.5° | 97.6° |
| C14 | C13 | C17 | H20 | 152.1° | 144.7° |
| C14 | C13 | C12 | H14 | 178.3° | 179.5° |
| N4 | C14 | S | O | 74.2° | 52.1° |
| N4 | C14 | S | O1 | 54.3° | 76.1° |
| N4 | C14 | S | C15 | 170.1° | 168.0° |
| N4 | C14 | C13 | C17 | 174.5° | 178.9° |
| C10 | N4 | C14 | S | 170.3° | 179.2° |
| N4 | C10 | C11 | H13 | 179.1° | 179.8° |
| N4 | C10 | C3 | H | 177.5° | 68.7° |
| C14 | S | O | O1 | 123.9° | 117.1° |
| C14 | S | O | C15 | 112.1° | 110.9° |
| C14 | S | O1 | C15 | 113.3° | 110.9° |
| C14 | S | C15 | C16 | 41.6° | 45.1° |
| S | C14 | C13 | C17 | 11.0° | 1.3° |
| C14 | S | C15 | H15 | 78.7° | 164.5° |
| C14 | S | C15 | H16 | 161.9° | 74.3° |
| O | S | O1 | C15 | 124.7° | 131.9° |
| O | S | C15 | C16 | 71.8° | 156.6° |
| O | S | C15 | H15 | 167.9° | 84.0° |
| O | S | C15 | H16 | 48.5° | 37.1° |
| O1 | S | C15 | C16 | 158.7° | 66.3° |
| O1 | S | C15 | H15 | 38.4° | 53.1° |
| O1 | S | C15 | H16 | 80.9° | 174.2° |
| S | C15 | C16 | H15 | 120.3° | 119.4° |
| S | C15 | C16 | H16 | 120.3° | 119.4° |
| S | C15 | C16 | C17 | 67.4° | 71.5° |
| S | C15 | H15 | H16 | 119.0° | 121.2° |
| S | C15 | C16 | H18 | 172.4° | 48.4° |
| S | C15 | C16 | H17 | 52.8° | 168.6° |
| C15 | C16 | C17 | H18 | 120.1° | 119.9° |
| C15 | C16 | C17 | H17 | 120.2° | 119.9° |
| C15 | C16 | C17 | C13 | 59.8° | 61.0° |
| C16 | C15 | H15 | H16 | 119.0° | 121.2° |
| C15 | C16 | C17 | H19 | 60.5° | 60.2° |
| C15 | C16 | C17 | H20 | 179.9° | 177.9° |
| C15 | C16 | H18 | H17 | 119.5° | 120.2° |
| C16 | C17 | C13 | H19 | 120.3° | 121.2° |
| C16 | C17 | C13 | H20 | 120.3° | 121.1° |
| C17 | C16 | C15 | H15 | 52.9° | 169.1° |
| C17 | C16 | C15 | H16 | 172.3° | 47.9° |
| C16 | C17 | H19 | H20 | 119.1° | 117.8° |
| C17 | C16 | H18 | H17 | 119.5° | 120.2° |
| C13 | C17 | H19 | H20 | 119.1° | 117.8° |
| C13 | C17 | C16 | H18 | 179.9° | 58.9° |
| C13 | C17 | C16 | H17 | 60.4° | 179.1° |
| C17 | C13 | C12 | H14 | 3.0° | 0.8° |
| H1 | N3 | C7 | H11 | 0.8° | 0.0° |
| H11 | C7 | C8 | H12 | 0.7° | 0.1° |
| H15 | C15 | C16 | H18 | 67.2° | 71.0° |
| H15 | C15 | C16 | H17 | 173.1° | 49.2° |
| H16 | C15 | C16 | H18 | 52.1° | 167.8° |
| H16 | C15 | C16 | H17 | 67.5° | 72.0° |
| H19 | C17 | C16 | H18 | 59.6° | 179.9° |
| H19 | C17 | C16 | H17 | 179.3° | 59.8° |
| H20 | C17 | C16 | H18 | 59.8° | 62.2° |
| H20 | C17 | C16 | H17 | 59.9° | 58.0° |
| H14 | C12 | C11 | H13 | 0.3° | 0.0° |
| H | C3 | C1 | H5 | 174.0° | 65.2° |
| H | C3 | N | H9 | 145.0° | 145.0° |
| H5 | C1 | C2 | H8 | 62.6° | 173.1° |
| H5 | C1 | C2 | H7 | 57.5° | 53.0° |
| H5 | C1 | C2 | H6 | 177.5° | 66.9° |
| H5 | C1 | C | H3 | 62.6° | 60.0° |
| H5 | C1 | C | H2 | 177.4° | 59.9° |
| H5 | C1 | C | H4 | 57.4° | 180.0° |
| H8 | C2 | H7 | H6 | 120.0° | 120.0° |
| H3 | C | H2 | H4 | 120.0° | 119.9° |
