A1DUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C11 | C4 | sing | 1.53Å | 1.57Å | |
| C11 | O1 | sing | 1.43Å | 1.41Å | |
| C4 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C5 | sing | 1.38Å | 1.40Å | |
| C5 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C10 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | 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 | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 116.1° | 109.5° |
| C1 | C2 | C3 | 110.1° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 106.3° | 109.5° |
| C12 | C11 | C13 | 108.9° | 109.4° |
| C12 | C11 | C4 | 112.5° | 109.5° |
| C12 | C11 | O1 | 105.9° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.4° |
| C11 | C12 | H14 | 109.5° | 109.4° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C13 | C11 | C4 | 112.0° | 109.5° |
| C13 | C11 | O1 | 106.8° | 109.5° |
| C11 | C13 | H18 | 109.5° | 109.5° |
| C11 | C13 | H19 | 109.5° | 109.4° |
| C11 | C13 | H17 | 109.5° | 109.4° |
| C4 | C2 | C3 | 111.2° | 109.4° |
| C2 | C4 | C11 | 118.3° | 109.5° |
| C2 | C4 | N1 | 111.7° | 109.5° |
| C4 | C2 | H4 | 106.1° | 109.5° |
| C2 | C4 | H8 | 104.6° | 109.4° |
| C3 | C2 | H4 | 106.3° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C4 | C11 | O1 | 110.4° | 109.5° |
| C11 | C4 | N1 | 111.1° | 109.5° |
| C11 | C4 | H8 | 104.5° | 109.4° |
| C11 | O1 | H20 | 109.5° | 114.0° |
| C4 | N1 | C5 | 123.7° | 120.0° |
| N1 | C4 | H8 | 105.5° | 109.5° |
| C4 | N1 | H9 | 105.8° | 120.0° |
| N1 | C5 | C10 | 121.3° | 120.8° |
| N1 | C5 | N2 | 120.3° | 120.8° |
| C5 | N1 | H9 | 105.8° | 120.0° |
| C10 | C5 | N2 | 118.4° | 118.3° |
| C5 | C10 | C9 | 137.6° | 135.2° |
| C5 | C10 | C7 | 115.6° | 118.7° |
| C5 | N2 | C6 | 119.4° | 121.1° |
| C10 | C9 | C8 | 107.8° | 106.8° |
| C9 | C10 | C7 | 106.9° | 106.2° |
| C10 | C9 | H13 | 126.1° | 126.6° |
| C9 | C8 | N4 | 108.6° | 109.8° |
| C9 | C8 | H12 | 125.7° | 125.1° |
| C8 | C9 | H13 | 126.1° | 126.6° |
| C10 | C7 | N4 | 106.2° | 107.2° |
| C10 | C7 | N3 | 126.3° | 118.6° |
| N2 | C6 | N3 | 128.8° | 122.7° |
| N2 | C6 | H10 | 115.6° | 118.7° |
| C8 | N4 | C7 | 110.6° | 110.0° |
| N4 | C8 | H12 | 125.7° | 125.1° |
| C8 | N4 | H11 | 124.7° | 124.9° |
| N4 | C7 | N3 | 127.5° | 134.3° |
| C7 | N4 | H11 | 124.7° | 125.0° |
| C7 | N3 | C6 | 111.6° | 120.7° |
| N3 | C6 | H10 | 115.6° | 118.7° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H17 | 109.5° | 109.5° |
| H19 | C13 | H17 | 109.4° | 109.4° |
| H15 | C12 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H14 | C12 | H16 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.4° | 109.4° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | C3 | 126.9° | 120.0° |
| C1 | C2 | C4 | H4 | 117.9° | 120.0° |
| C1 | C2 | C3 | H4 | 114.8° | 120.0° |
| C1 | C2 | C4 | C11 | 65.1° | 174.4° |
| C1 | C2 | C4 | N1 | 65.7° | 65.5° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 180.0° | 68.9° |
| C1 | C2 | C3 | H6 | 60.0° | 171.1° |
| C1 | C2 | C3 | H5 | 60.0° | 51.1° |
| C1 | C2 | C4 | H8 | 179.2° | 54.5° |
| C12 | C11 | C13 | C4 | 125.1° | 120.0° |
| C12 | C11 | C13 | O1 | 113.9° | 120.0° |
| C12 | C11 | C4 | C2 | 72.1° | 55.8° |
| C12 | C11 | C4 | O1 | 118.1° | 120.0° |
| C12 | C11 | C4 | N1 | 58.9° | 175.9° |
| C12 | C11 | C13 | H18 | 180.0° | 60.0° |
| C12 | C11 | C13 | H19 | 60.0° | 60.0° |
| C12 | C11 | C13 | H17 | 60.0° | 180.0° |
| C11 | C12 | H15 | H14 | 120.0° | 120.0° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H14 | H16 | 120.0° | 120.0° |
| C12 | C11 | C4 | H8 | 172.2° | 64.1° |
| C12 | C11 | O1 | H20 | 180.0° | 60.0° |
| C13 | C11 | C4 | C2 | 51.0° | 175.8° |
| C13 | C11 | C4 | O1 | 118.8° | 120.0° |
| C13 | C11 | C4 | N1 | 177.9° | 64.2° |
| C11 | C13 | H18 | H19 | 120.0° | 120.0° |
| C11 | C13 | H18 | H17 | 120.0° | 120.0° |
| C11 | C13 | H19 | H17 | 120.0° | 119.9° |
| C13 | C11 | C12 | H15 | 180.0° | 65.8° |
| C13 | C11 | C12 | H14 | 60.0° | 174.2° |
| C13 | C11 | C12 | H16 | 60.0° | 54.2° |
| C13 | C11 | C4 | H8 | 64.7° | 55.9° |
| C13 | C11 | O1 | H20 | 64.0° | 60.0° |
| C4 | C2 | C3 | H4 | 115.0° | 120.0° |
| C2 | C4 | C11 | N1 | 131.0° | 120.0° |
| C2 | C4 | C11 | H8 | 115.7° | 119.9° |
| C2 | C4 | C11 | O1 | 169.8° | 64.2° |
| C2 | C4 | N1 | H8 | 113.0° | 120.0° |
| C2 | C4 | N1 | C5 | 121.5° | 85.0° |
| C4 | C2 | C1 | H3 | 180.0° | 66.2° |
| C4 | C2 | C1 | H1 | 60.0° | 173.9° |
| C4 | C2 | C1 | H2 | 60.0° | 53.9° |
| C4 | C2 | C3 | H7 | 49.8° | 51.1° |
| C4 | C2 | C3 | H6 | 70.2° | 68.9° |
| C4 | C2 | C3 | H5 | 169.8° | 171.1° |
| C2 | C4 | N1 | H9 | 116.6° | 95.0° |
| C3 | C2 | C4 | C11 | 168.0° | 65.6° |
| C3 | C2 | C4 | N1 | 61.2° | 54.5° |
| C3 | C2 | C1 | H3 | 52.5° | 53.8° |
| C3 | C2 | C1 | H1 | 67.4° | 66.2° |
| C3 | C2 | C1 | H2 | 172.5° | 173.8° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C3 | C2 | C4 | H8 | 52.3° | 174.5° |
| C11 | C4 | N1 | H8 | 112.6° | 120.0° |
| C11 | C4 | N1 | C5 | 104.2° | 155.0° |
| C4 | C11 | C13 | H18 | 54.9° | 60.0° |
| C4 | C11 | C13 | H19 | 65.1° | 180.0° |
| C4 | C11 | C13 | H17 | 174.9° | 60.0° |
| C4 | C11 | C12 | H15 | 55.2° | 54.2° |
| C4 | C11 | C12 | H14 | 175.2° | 65.9° |
| C4 | C11 | C12 | H16 | 64.8° | 174.1° |
| C11 | C4 | C2 | H4 | 52.8° | 54.5° |
| C11 | C4 | N1 | H9 | 17.8° | 25.0° |
| C4 | C11 | O1 | H20 | 57.9° | 180.0° |
| O1 | C11 | C4 | N1 | 59.1° | 55.9° |
| O1 | C11 | C13 | H18 | 66.0° | 180.0° |
| O1 | C11 | C13 | H19 | 174.0° | 59.9° |
| O1 | C11 | C13 | H17 | 54.0° | 60.0° |
| O1 | C11 | C12 | H15 | 65.5° | 174.2° |
| O1 | C11 | C12 | H14 | 54.5° | 54.2° |
| O1 | C11 | C12 | H16 | 174.5° | 65.8° |
| O1 | C11 | C4 | H8 | 54.1° | 175.9° |
| C4 | N1 | C5 | H9 | 122.0° | 180.0° |
| C4 | N1 | C5 | C10 | 176.7° | 180.0° |
| C4 | N1 | C5 | N2 | 3.1° | 0.0° |
| N1 | C4 | C2 | H4 | 176.4° | 174.5° |
| N1 | C5 | C10 | N2 | 179.8° | 180.0° |
| N1 | C5 | C10 | C9 | 0.2° | 0.3° |
| N1 | C5 | C10 | C7 | 179.9° | 180.0° |
| N1 | C5 | N2 | C6 | 179.9° | 180.0° |
| C5 | N1 | C4 | H8 | 8.5° | 35.0° |
| C5 | C10 | C9 | C7 | 179.9° | 179.8° |
| C5 | C10 | C9 | C8 | 179.5° | 179.7° |
| C10 | C5 | N2 | C6 | 0.3° | 0.0° |
| C5 | C10 | C7 | N4 | 179.9° | 180.0° |
| C5 | C10 | C7 | N3 | 0.1° | 0.0° |
| C5 | C10 | C9 | H13 | 0.4° | 0.2° |
| C10 | C5 | N1 | H9 | 61.4° | 0.0° |
| N2 | C5 | C10 | C9 | 180.0° | 179.8° |
| N2 | C5 | C10 | C7 | 0.1° | 0.0° |
| C5 | N2 | C6 | N3 | 0.3° | 0.1° |
| C5 | N2 | C6 | H10 | 179.7° | 180.0° |
| N2 | C5 | N1 | H9 | 118.8° | 180.0° |
| C10 | C9 | C8 | H13 | 180.0° | 179.9° |
| C10 | C9 | C8 | N4 | 0.7° | 0.3° |
| C9 | C10 | C7 | N4 | 0.1° | 0.2° |
| C9 | C10 | C7 | N3 | 179.9° | 179.8° |
| C10 | C9 | C8 | H12 | 179.3° | 179.9° |
| C8 | C9 | C10 | C7 | 0.5° | 0.0° |
| C9 | C8 | N4 | H12 | 180.0° | 179.6° |
| C9 | C8 | N4 | C7 | 0.6° | 0.4° |
| C9 | C8 | N4 | H11 | 179.4° | 180.0° |
| C10 | C7 | N4 | C8 | 0.3° | 0.4° |
| C10 | C7 | N4 | N3 | 180.0° | 180.0° |
| C10 | C7 | N3 | C6 | 0.0° | 0.0° |
| C7 | C10 | C9 | H13 | 179.5° | 179.9° |
| C10 | C7 | N4 | H11 | 179.7° | 180.0° |
| N2 | C6 | N3 | C7 | 0.2° | 0.1° |
| N2 | C6 | N3 | H10 | 180.0° | 179.9° |
| C8 | N4 | C7 | H11 | 180.0° | 179.6° |
| C8 | N4 | C7 | N3 | 179.7° | 179.6° |
| N4 | C8 | C9 | H13 | 179.3° | 179.8° |
| N4 | C7 | N3 | C6 | 179.9° | 180.0° |
| C7 | N4 | C8 | H12 | 179.4° | 180.0° |
| C7 | N3 | C6 | H10 | 179.8° | 179.9° |
| N3 | C7 | N4 | H11 | 0.3° | 0.0° |
| H18 | C13 | H19 | H17 | 120.0° | 120.0° |
| H15 | C12 | H14 | H16 | 120.0° | 120.1° |
| H3 | C1 | H1 | H2 | 119.9° | 120.0° |
| H3 | C1 | C2 | H4 | 62.3° | 173.9° |
| H1 | C1 | C2 | H4 | 177.8° | 53.9° |
| H2 | C1 | C2 | H4 | 57.7° | 66.1° |
| H4 | C2 | C3 | H7 | 65.2° | 171.1° |
| H4 | C2 | C3 | H6 | 174.8° | 51.1° |
| H4 | C2 | C3 | H5 | 54.8° | 68.9° |
| H4 | C2 | C4 | H8 | 62.9° | 65.5° |
| H7 | C3 | H6 | H5 | 120.0° | 119.9° |
| H8 | C4 | N1 | H9 | 130.4° | 145.0° |
| H12 | C8 | C9 | H13 | 0.7° | 0.2° |
| H12 | C8 | N4 | H11 | 0.7° | 0.4° |
