UAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.25Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| C5 | N2 | sing | 1.35Å | 1.35Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C6 | sing | 1.53Å | 1.50Å | |
| N2 | C6 | sing | 1.46Å | 1.47Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | N1 | 118.4° | 120.0° |
| O1 | C5 | N2 | 123.6° | 120.0° |
| C4 | C3 | C2 | 109.2° | 109.3° |
| C3 | C4 | N1 | 112.6° | 108.8° |
| C3 | C4 | H1 | 108.7° | 109.6° |
| C3 | C4 | H2 | 108.7° | 109.7° |
| C4 | C3 | H19 | 109.5° | 109.5° |
| C4 | C3 | H20 | 109.5° | 109.5° |
| C3 | C2 | C1 | 110.6° | 109.5° |
| C3 | C2 | C13 | 109.6° | 109.5° |
| C2 | C3 | H19 | 109.5° | 109.5° |
| C2 | C3 | H20 | 109.5° | 109.5° |
| C3 | C2 | H24 | 107.9° | 109.5° |
| C4 | N1 | C5 | 116.2° | 120.6° |
| C4 | N1 | C12 | 113.4° | 118.8° |
| N1 | C4 | H1 | 108.7° | 109.6° |
| N1 | C4 | H2 | 108.7° | 109.6° |
| N1 | C5 | N2 | 117.3° | 120.1° |
| C5 | N1 | C12 | 129.6° | 120.6° |
| C5 | N2 | C6 | 132.7° | 120.0° |
| C5 | N2 | H18 | 113.6° | 120.0° |
| N1 | C12 | C13 | 112.5° | 108.8° |
| N1 | C12 | H14 | 108.7° | 109.6° |
| N1 | C12 | H15 | 108.7° | 109.7° |
| C1 | C2 | C13 | 113.2° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C2 | C1 | H23 | 109.5° | 109.5° |
| C1 | C2 | H24 | 107.7° | 109.5° |
| C2 | C13 | C12 | 115.2° | 109.3° |
| C2 | C13 | H16 | 108.0° | 109.5° |
| C2 | C13 | H17 | 108.0° | 109.5° |
| C13 | C2 | H24 | 107.7° | 109.4° |
| C10 | C11 | C6 | 109.5° | 109.5° |
| C11 | C10 | C9 | 112.6° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.4° | 109.5° |
| C11 | C10 | H12 | 108.7° | 109.5° |
| C11 | C10 | H13 | 108.7° | 109.4° |
| C11 | C6 | N2 | 113.8° | 109.5° |
| C11 | C6 | C7 | 106.5° | 109.5° |
| C11 | C6 | H3 | 108.9° | 109.5° |
| C6 | C11 | H4 | 109.5° | 109.5° |
| C6 | C11 | H5 | 109.5° | 109.5° |
| N2 | C6 | C7 | 109.6° | 109.5° |
| N2 | C6 | H3 | 109.3° | 109.5° |
| C6 | N2 | H18 | 113.6° | 120.0° |
| C10 | C9 | C8 | 109.9° | 109.5° |
| C10 | C9 | H10 | 109.4° | 109.5° |
| C10 | C9 | H11 | 109.4° | 109.5° |
| C9 | C10 | H12 | 108.7° | 109.5° |
| C9 | C10 | H13 | 108.7° | 109.5° |
| C6 | C7 | C8 | 114.4° | 109.5° |
| C7 | C6 | H3 | 108.5° | 109.5° |
| C6 | C7 | H6 | 108.2° | 109.5° |
| C6 | C7 | H7 | 108.2° | 109.5° |
| C13 | C12 | H14 | 108.7° | 109.6° |
| C13 | C12 | H15 | 108.7° | 109.5° |
| C12 | C13 | H16 | 108.0° | 109.5° |
| C12 | C13 | H17 | 108.0° | 109.5° |
| C9 | C8 | C7 | 113.7° | 109.5° |
| C9 | C8 | H8 | 108.4° | 109.5° |
| C9 | C8 | H9 | 108.4° | 109.5° |
| C8 | C9 | H10 | 109.4° | 109.5° |
| C8 | C9 | H11 | 109.4° | 109.5° |
| C8 | C7 | H6 | 108.2° | 109.5° |
| C8 | C7 | H7 | 108.2° | 109.5° |
| C7 | C8 | H8 | 108.4° | 109.5° |
| C7 | C8 | H9 | 108.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.4° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.6° |
| H16 | C13 | H17 | 109.5° | 109.6° |
| H19 | C3 | H20 | 109.5° | 109.5° |
| H21 | C1 | H22 | 109.5° | 109.5° |
| H21 | C1 | H23 | 109.5° | 109.5° |
| H22 | C1 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | N1 | C4 | 10.5° | 5.2° |
| O1 | C5 | N1 | N2 | 171.3° | 180.0° |
| O1 | C5 | N1 | C12 | 179.4° | 174.8° |
| O1 | C5 | N2 | C6 | 63.0° | 5.0° |
| O1 | C5 | N2 | H18 | 117.0° | 175.1° |
| C4 | C3 | C2 | H19 | 120.0° | 120.0° |
| C4 | C3 | C2 | H20 | 120.0° | 120.0° |
| C3 | C4 | N1 | H1 | 120.5° | 119.8° |
| C3 | C4 | N1 | H2 | 120.5° | 119.9° |
| C3 | C4 | N1 | C5 | 133.2° | 126.4° |
| C3 | C4 | N1 | C12 | 56.1° | 53.6° |
| C4 | C3 | C2 | C1 | 178.6° | 178.6° |
| C4 | C3 | C2 | C13 | 55.9° | 61.4° |
| C3 | C4 | H1 | H2 | 118.6° | 120.5° |
| C4 | C3 | H19 | H20 | 120.1° | 120.1° |
| C4 | C3 | C2 | H24 | 61.1° | 58.6° |
| C2 | C3 | C4 | N1 | 60.5° | 54.6° |
| C3 | C2 | C1 | C13 | 123.4° | 120.0° |
| C3 | C2 | C1 | H24 | 117.7° | 120.0° |
| C3 | C2 | C13 | H24 | 117.1° | 120.0° |
| C3 | C2 | C13 | C12 | 49.9° | 61.4° |
| C2 | C3 | C4 | H1 | 179.1° | 65.1° |
| C2 | C3 | C4 | H2 | 60.0° | 174.5° |
| C3 | C2 | C13 | H16 | 170.8° | 58.6° |
| C3 | C2 | C13 | H17 | 70.9° | 178.7° |
| C2 | C3 | H19 | H20 | 120.1° | 120.1° |
| C3 | C2 | C1 | H21 | 180.0° | 60.0° |
| C3 | C2 | C1 | H22 | 60.0° | 180.0° |
| C3 | C2 | C1 | H23 | 60.0° | 60.0° |
| C4 | N1 | C5 | C12 | 169.0° | 180.0° |
| C4 | N1 | C5 | N2 | 160.9° | 174.8° |
| C4 | N1 | C12 | C13 | 46.7° | 53.6° |
| N1 | C4 | H1 | H2 | 118.5° | 120.3° |
| C4 | N1 | C12 | H14 | 167.2° | 66.2° |
| C4 | N1 | C12 | H15 | 73.7° | 173.4° |
| N1 | C4 | C3 | H19 | 179.6° | 174.6° |
| N1 | C4 | C3 | H20 | 59.5° | 65.3° |
| N1 | C5 | N2 | C6 | 126.1° | 175.0° |
| C5 | N1 | C12 | C13 | 144.1° | 126.4° |
| C5 | N1 | C4 | H1 | 12.7° | 113.8° |
| C5 | N1 | C4 | H2 | 106.4° | 6.5° |
| C5 | N1 | C12 | H14 | 23.6° | 113.8° |
| C5 | N1 | C12 | H15 | 95.5° | 6.6° |
| N1 | C5 | N2 | H18 | 53.9° | 4.9° |
| N2 | C5 | N1 | C12 | 8.1° | 5.2° |
| C5 | N2 | C6 | C11 | 100.8° | 85.0° |
| C5 | N2 | C6 | H18 | 180.0° | 179.9° |
| C5 | N2 | C6 | C7 | 140.1° | 155.0° |
| C5 | N2 | C6 | H3 | 21.2° | 35.0° |
| N1 | C12 | C13 | C2 | 45.0° | 54.7° |
| N1 | C12 | C13 | H14 | 120.5° | 119.8° |
| N1 | C12 | C13 | H15 | 120.5° | 119.9° |
| C12 | N1 | C4 | H1 | 176.6° | 66.2° |
| C12 | N1 | C4 | H2 | 64.4° | 173.5° |
| N1 | C12 | H14 | H15 | 118.6° | 120.5° |
| N1 | C12 | C13 | H16 | 165.9° | 65.3° |
| N1 | C12 | C13 | H17 | 75.8° | 174.6° |
| C1 | C2 | C13 | H24 | 118.9° | 120.0° |
| C1 | C2 | C13 | C12 | 173.9° | 178.6° |
| C1 | C2 | C13 | H16 | 65.3° | 61.4° |
| C1 | C2 | C13 | H17 | 53.0° | 58.7° |
| C1 | C2 | C3 | H19 | 58.7° | 58.7° |
| C1 | C2 | C3 | H20 | 61.4° | 61.4° |
| C2 | C1 | H21 | H22 | 120.0° | 120.0° |
| C2 | C1 | H21 | H23 | 120.0° | 120.0° |
| C2 | C1 | H22 | H23 | 120.0° | 119.9° |
| C2 | C13 | C12 | H16 | 120.9° | 119.9° |
| C2 | C13 | C12 | H17 | 120.8° | 119.9° |
| C2 | C13 | C12 | H14 | 165.5° | 65.1° |
| C2 | C13 | C12 | H15 | 75.4° | 174.6° |
| C2 | C13 | H16 | H17 | 117.4° | 120.0° |
| C13 | C2 | C3 | H19 | 175.9° | 178.7° |
| C13 | C2 | C3 | H20 | 64.0° | 58.6° |
| C13 | C2 | C1 | H21 | 56.6° | 60.0° |
| C13 | C2 | C1 | H22 | 176.6° | 60.0° |
| C13 | C2 | C1 | H23 | 63.4° | 179.9° |
| C10 | C11 | C6 | H4 | 120.0° | 120.0° |
| C10 | C11 | C6 | H5 | 120.0° | 120.0° |
| C10 | C11 | C6 | N2 | 177.5° | 180.0° |
| C11 | C10 | C9 | H12 | 120.5° | 120.0° |
| C11 | C10 | C9 | H13 | 120.5° | 120.0° |
| C10 | C11 | C6 | C7 | 61.6° | 60.0° |
| C11 | C10 | C9 | C8 | 53.9° | 60.0° |
| C10 | C11 | C6 | H3 | 55.2° | 60.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| C11 | C10 | C9 | H10 | 173.9° | 60.0° |
| C11 | C10 | C9 | H11 | 66.2° | 180.0° |
| C11 | C10 | H12 | H13 | 118.6° | 120.0° |
| C11 | C6 | N2 | C7 | 119.1° | 120.0° |
| C11 | C6 | N2 | H3 | 122.1° | 120.0° |
| C6 | C11 | C10 | C9 | 64.2° | 60.0° |
| C11 | C6 | C7 | H3 | 117.1° | 120.0° |
| C11 | C6 | C7 | C8 | 55.9° | 60.0° |
| C6 | C11 | H4 | H5 | 120.0° | 120.0° |
| C11 | C6 | C7 | H6 | 64.9° | 60.0° |
| C11 | C6 | C7 | H7 | 176.6° | 180.0° |
| C6 | C11 | C10 | H12 | 56.3° | 60.0° |
| C6 | C11 | C10 | H13 | 175.3° | 180.0° |
| C11 | C6 | N2 | H18 | 79.1° | 94.9° |
| N2 | C6 | C7 | H3 | 119.3° | 120.0° |
| N2 | C6 | C7 | C8 | 179.4° | 180.0° |
| N2 | C6 | C11 | H4 | 62.5° | 60.0° |
| N2 | C6 | C11 | H5 | 57.5° | 60.0° |
| N2 | C6 | C7 | H6 | 58.7° | 60.0° |
| N2 | C6 | C7 | H7 | 59.8° | 60.0° |
| C10 | C9 | C8 | H10 | 120.1° | 120.0° |
| C10 | C9 | C8 | H11 | 120.1° | 120.0° |
| C10 | C9 | C8 | C7 | 46.0° | 60.0° |
| C9 | C10 | C11 | H4 | 55.8° | 180.0° |
| C9 | C10 | C11 | H5 | 175.8° | 60.0° |
| C10 | C9 | C8 | H8 | 74.6° | 180.0° |
| C10 | C9 | C8 | H9 | 166.7° | 60.0° |
| C10 | C9 | H10 | H11 | 119.8° | 120.0° |
| C9 | C10 | H12 | H13 | 118.6° | 120.0° |
| C6 | C7 | C8 | C9 | 49.4° | 60.0° |
| C6 | C7 | C8 | H6 | 120.8° | 120.0° |
| C6 | C7 | C8 | H7 | 120.7° | 120.0° |
| C7 | C6 | C11 | H4 | 58.4° | 180.0° |
| C7 | C6 | C11 | H5 | 178.4° | 60.0° |
| C6 | C7 | H6 | H7 | 117.7° | 120.0° |
| C6 | C7 | C8 | H8 | 71.2° | 180.0° |
| C6 | C7 | C8 | H9 | 170.0° | 60.0° |
| C7 | C6 | N2 | H18 | 40.0° | 25.1° |
| C13 | C12 | H14 | H15 | 118.6° | 120.2° |
| C12 | C13 | H16 | H17 | 117.4° | 120.1° |
| C12 | C13 | C2 | H24 | 67.2° | 58.6° |
| C9 | C8 | C7 | H8 | 120.6° | 120.0° |
| C9 | C8 | C7 | H9 | 120.6° | 120.0° |
| C9 | C8 | C7 | H6 | 71.4° | 60.0° |
| C9 | C8 | C7 | H7 | 170.1° | 180.0° |
| C9 | C8 | H8 | H9 | 118.1° | 120.0° |
| C8 | C9 | H10 | H11 | 119.8° | 120.0° |
| C8 | C9 | C10 | H12 | 66.6° | 60.0° |
| C8 | C9 | C10 | H13 | 174.3° | 180.0° |
| C8 | C7 | C6 | H3 | 61.2° | 60.0° |
| C8 | C7 | H6 | H7 | 117.7° | 120.0° |
| C7 | C8 | H8 | H9 | 118.0° | 120.0° |
| C7 | C8 | C9 | H10 | 166.1° | 60.0° |
| C7 | C8 | C9 | H11 | 74.0° | 180.0° |
| H1 | C4 | C3 | H19 | 59.1° | 54.8° |
| H1 | C4 | C3 | H20 | 61.0° | 174.9° |
| H2 | C4 | C3 | H19 | 60.0° | 65.6° |
| H2 | C4 | C3 | H20 | 180.0° | 54.5° |
| H3 | C6 | C11 | H4 | 175.2° | 60.0° |
| H3 | C6 | C11 | H5 | 64.8° | 180.0° |
| H3 | C6 | C7 | H6 | 178.0° | NaN° |
| H3 | C6 | C7 | H7 | 59.5° | 60.0° |
| H3 | C6 | N2 | H18 | 158.8° | 145.1° |
| H4 | C11 | C10 | H12 | 176.2° | 60.0° |
| H4 | C11 | C10 | H13 | 64.7° | 60.0° |
| H5 | C11 | C10 | H12 | 63.8° | 180.0° |
| H5 | C11 | C10 | H13 | 55.3° | 60.0° |
| H6 | C7 | C8 | H8 | 168.0° | 60.0° |
| H6 | C7 | C8 | H9 | 49.3° | 180.0° |
| H7 | C7 | C8 | H8 | 49.5° | 60.0° |
| H7 | C7 | C8 | H9 | 69.2° | 60.0° |
| H8 | C8 | C9 | H10 | 45.5° | 60.0° |
| H8 | C8 | C9 | H11 | 165.4° | 60.0° |
| H9 | C8 | C9 | H10 | 73.3° | 180.0° |
| H9 | C8 | C9 | H11 | 46.6° | 60.0° |
| H10 | C9 | C10 | H12 | 53.5° | 180.0° |
| H10 | C9 | C10 | H13 | 65.6° | 60.0° |
| H11 | C9 | C10 | H12 | 173.3° | 60.0° |
| H11 | C9 | C10 | H13 | 54.2° | 60.0° |
| H14 | C12 | C13 | H16 | 73.7° | 174.9° |
| H14 | C12 | C13 | H17 | 44.6° | 54.8° |
| H15 | C12 | C13 | H16 | 45.4° | 54.6° |
| H15 | C12 | C13 | H17 | 163.7° | 65.5° |
| H16 | C13 | C2 | H24 | 53.7° | 178.6° |
| H17 | C13 | C2 | H24 | 172.0° | 61.3° |
| H19 | C3 | C2 | H24 | 58.9° | 61.3° |
| H20 | C3 | C2 | H24 | 179.0° | 178.6° |
| H21 | C1 | H22 | H23 | 120.0° | 120.0° |
| H21 | C1 | C2 | H24 | 62.3° | 180.0° |
| H22 | C1 | C2 | H24 | 57.7° | 60.0° |
| H23 | C1 | C2 | H24 | 177.7° | 59.9° |
